Starting phenix.real_space_refine on Mon Aug 10 04:56:09 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ca8_45382/08_2026/9ca8_45382.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ca8_45382/08_2026/9ca8_45382.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.92 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9ca8_45382/08_2026/9ca8_45382.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ca8_45382/08_2026/9ca8_45382.map" model { file = "/net/cci-nas-00/data/ceres_data/9ca8_45382/08_2026/9ca8_45382.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ca8_45382/08_2026/9ca8_45382.cif" } resolution = 3.92 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 288 5.49 5 Mg 5 5.21 5 S 178 5.16 5 C 26153 2.51 5 N 7658 2.21 5 O 8663 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 42947 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 6036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 736, 6036 Classifications: {'peptide': 736} Link IDs: {'PTRANS': 48, 'TRANS': 687} Chain breaks: 3 Chain: "B" Number of atoms: 1125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1125 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 12, 'TRANS': 124} Chain breaks: 2 Chain: "C" Number of atoms: 3226 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3226 Classifications: {'peptide': 396} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 378} Chain: "D" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 831 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 8, 'TRANS': 96} Chain breaks: 1 Chain: "E" Number of atoms: 3344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3344 Classifications: {'peptide': 433} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 416} Chain breaks: 1 Chain: "F" Number of atoms: 3395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3395 Classifications: {'peptide': 438} Link IDs: {'PTRANS': 11, 'TRANS': 426} Chain: "G" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3430 Classifications: {'peptide': 445} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 427} Chain: "H" Number of atoms: 3361 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3361 Classifications: {'peptide': 432} Link IDs: {'PTRANS': 10, 'TRANS': 421} Chain breaks: 1 Chain: "I" Number of atoms: 3365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3365 Classifications: {'peptide': 436} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "J" Number of atoms: 3254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3254 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 10, 'TRANS': 407} Chain breaks: 2 Chain: "Q" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 742 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "R" Number of atoms: 719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 719 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "S" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 800 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 5, 'TRANS': 98} Chain: "T" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 745 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "U" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 740 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "V" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "W" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "X" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 646 Classifications: {'peptide': 81} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "Y" Number of atoms: 2753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 2753 Classifications: {'DNA': 135} Link IDs: {'rna3p': 134} Chain: "Z" Number of atoms: 2782 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 2782 Classifications: {'DNA': 135} Link IDs: {'rna3p': 134} 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: 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: "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: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 11021 SG CYS D 128 74.116 111.247 68.562 1.00103.79 S ATOM 11040 SG CYS D 131 70.640 112.620 67.867 1.00 88.65 S ATOM 11180 SG CYS D 149 73.754 114.400 66.355 1.00133.46 S ATOM 10943 SG CYS D 117 70.430 102.535 62.514 1.00 91.17 S ATOM 10961 SG CYS D 120 70.316 99.736 59.988 1.00111.46 S ATOM 11078 SG CYS D 136 72.818 99.575 62.755 1.00107.39 S ATOM 11109 SG CYS D 140 73.275 102.235 60.062 1.00138.02 S Time building chain proxies: 8.29, per 1000 atoms: 0.19 Number of scatterers: 42947 At special positions: 0 Unit cell: (168.1, 186.55, 170.15, 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 288 15.00 Mg 5 11.99 O 8663 8.00 N 7658 7.00 C 26153 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.06 Conformation dependent library (CDL) restraints added in 1.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 201 " pdb="ZN ZN D 201 " - pdb=" NE2 HIS D 144 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 131 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 128 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 149 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 117 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 120 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 136 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 140 " Number of angles added : 9 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8792 Finding SS restraints... Secondary structure from input PDB file: 205 helices and 43 sheets defined 52.8% alpha, 10.8% beta 135 base pairs and 224 stacking pairs defined. Time for finding SS restraints: 3.96 Creating SS restraints... Processing helix chain 'A' and resid 223 through 252 Processing helix chain 'A' and resid 611 through 615 removed outlier: 3.964A pdb=" N ARG A 615 " --> pdb=" O LEU A 612 " (cutoff:3.500A) Processing helix chain 'A' and resid 619 through 635 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.320A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ASN A 681 " --> pdb=" O SER A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 701 through 710 Processing helix chain 'A' and resid 725 through 731 Processing helix chain 'A' and resid 731 through 738 removed outlier: 3.687A pdb=" N ARG A 737 " --> pdb=" O GLN A 733 " (cutoff:3.500A) removed outlier: 3.930A 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: 4.615A pdb=" N ASN A 764 " --> pdb=" O GLN A 760 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.956A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 800 through 807 Processing helix chain 'A' and resid 807 through 816 Processing helix chain 'A' and resid 822 through 834 removed outlier: 3.607A pdb=" N VAL A 826 " --> pdb=" O ASN A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 841 through 846 Processing helix chain 'A' and resid 862 through 877 removed outlier: 4.282A pdb=" N THR A 877 " --> pdb=" O MET A 873 " (cutoff:3.500A) Processing helix chain 'A' and resid 889 through 903 Processing helix chain 'A' and resid 904 through 907 Processing helix chain 'A' and resid 928 through 932 Processing helix chain 'A' and resid 936 through 940 Processing helix chain 'A' and resid 942 through 947 removed outlier: 3.924A pdb=" N ARG A 945 " --> pdb=" O ASP A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 952 removed outlier: 3.538A pdb=" N GLU A 952 " --> pdb=" O ILE A 949 " (cutoff:3.500A) Processing helix chain 'A' and resid 956 through 962 Processing helix chain 'A' and resid 962 through 968 removed outlier: 3.723A 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 1912 removed outlier: 3.519A pdb=" N GLY A1912 " --> pdb=" O SER A1908 " (cutoff:3.500A) Processing helix chain 'A' and resid 1919 through 1927 Processing helix chain 'A' and resid 1945 through 1950 Processing helix chain 'A' and resid 1952 through 1958 Processing helix chain 'A' and resid 1961 through 1969 Processing helix chain 'A' and resid 1969 through 1977 Processing helix chain 'A' and resid 1998 through 2015 Processing helix chain 'A' and resid 2016 through 2020 removed outlier: 3.602A 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: 4.207A 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 Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.687A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A2154 " --> pdb=" O ASP A2150 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 4.083A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 3.842A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 136 Processing helix chain 'B' and resid 168 through 203 removed outlier: 3.573A pdb=" N ILE B 178 " --> pdb=" O ARG B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 270 through 278 Processing helix chain 'B' and resid 312 through 331 Processing helix chain 'C' and resid 43 through 47 Processing helix chain 'C' and resid 67 through 80 removed outlier: 3.795A 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 166 through 170 removed outlier: 3.535A pdb=" N ILE C 170 " --> pdb=" O LYS C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 removed outlier: 3.561A 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: 3.550A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.568A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N PHE C 282 " --> pdb=" O PRO C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 305 removed outlier: 3.645A 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 removed outlier: 3.533A pdb=" N ASN C 369 " --> pdb=" O LEU C 365 " (cutoff:3.500A) Processing helix chain 'C' and resid 371 through 376 removed outlier: 3.581A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.281A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 removed outlier: 3.524A 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: 3.616A 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: 3.628A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 120 removed outlier: 3.740A pdb=" N ILE E 120 " --> pdb=" O PHE E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 183 Processing helix chain 'E' and resid 208 through 210 No H-bonds generated for 'chain 'E' and resid 208 through 210' Processing helix chain 'E' and resid 240 through 249 Processing helix chain 'E' and resid 255 through 265 removed outlier: 3.574A 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: 3.726A 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: 3.602A 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 removed outlier: 3.502A pdb=" N GLY F 95 " --> pdb=" O ALA F 91 " (cutoff:3.500A) 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: 4.049A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 4.190A 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: 3.671A 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: 3.695A 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: 3.566A 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: 4.290A 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: 3.822A 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 removed outlier: 3.620A pdb=" N LYS G 400 " --> pdb=" O GLU G 396 " (cutoff:3.500A) Processing helix chain 'G' and resid 402 through 409 removed outlier: 3.610A pdb=" N SER G 406 " --> pdb=" O THR G 402 " (cutoff:3.500A) Processing helix chain 'G' and resid 409 through 421 Processing helix chain 'G' and resid 426 through 437 Processing helix chain 'G' and resid 439 through 450 Processing helix chain 'H' and resid 49 through 66 Processing helix chain 'H' and resid 82 through 94 Processing helix chain 'H' and resid 106 through 109 Processing helix chain 'H' and resid 114 through 126 Processing helix chain 'H' and resid 175 through 185 Processing helix chain 'H' and resid 210 through 214 removed outlier: 4.043A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 253 removed outlier: 4.345A pdb=" N ARG H 253 " --> pdb=" O VAL H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'H' and resid 258 through 263 Processing helix chain 'H' and resid 269 through 287 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.799A 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: 3.731A 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: 3.775A 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: 3.989A 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: 3.648A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.612A 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: 3.631A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.703A 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 125 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: 3.690A pdb=" N ARG J 314 " --> pdb=" O SER J 310 " (cutoff:3.500A) Processing helix chain 'J' and resid 347 through 352 Processing helix chain 'J' and resid 363 through 379 Processing helix chain 'J' and resid 383 through 397 Processing helix chain 'J' and resid 398 through 416 removed outlier: 4.148A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA J 408 " --> pdb=" O GLN J 404 " (cutoff:3.500A) Processing helix chain 'J' and resid 422 through 433 Processing helix chain 'J' and resid 435 through 446 Processing helix chain 'Q' and resid 16 through 22 Processing helix chain 'Q' and resid 26 through 37 Processing helix chain 'Q' and resid 45 through 73 removed outlier: 4.239A pdb=" N VAL Q 49 " --> pdb=" O ALA Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 79 through 90 Processing helix chain 'Q' and resid 90 through 97 Processing helix chain 'R' and resid 37 through 49 Processing helix chain 'R' and resid 55 through 84 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 103 through 123 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 37 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.420A pdb=" N VAL S 49 " --> pdb=" O ALA S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'S' and resid 90 through 97 Processing helix chain 'T' and resid 37 through 49 Processing helix chain 'T' and resid 55 through 84 Processing helix chain 'T' and resid 90 through 102 Processing helix chain 'T' and resid 103 through 125 Processing helix chain 'U' and resid 46 through 57 Processing helix chain 'U' and resid 63 through 79 removed outlier: 4.011A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE U 78 " --> pdb=" O ILE U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 114 Processing helix chain 'U' and resid 120 through 132 removed outlier: 3.506A pdb=" N ILE U 124 " --> pdb=" O MET U 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.904A 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: 3.757A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 94 removed outlier: 3.552A pdb=" N VAL V 86 " --> pdb=" O THR V 82 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 79 removed outlier: 3.919A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) removed outlier: 4.041A 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: 3.857A 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: 3.858A 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: 6.400A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 3.919A 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: 6.170A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 916 through 917 removed outlier: 5.895A 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: 6.122A 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: 4.232A pdb=" N GLY F 159 " --> pdb=" O LEU F 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 169 through 174 current: chain 'F' and resid 202 through 207 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 202 through 207 current: chain 'G' and resid 152 through 163 removed outlier: 3.556A pdb=" N VAL G 157 " --> pdb=" O LEU G 172 " (cutoff:3.500A) removed outlier: 3.765A 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: 5.361A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.755A 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: 4.398A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N THR C 91 " --> pdb=" O ALA C 121 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N LEU C 123 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ILE C 93 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N VAL C 125 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 6.186A 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: 6.821A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.625A 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: 3.528A pdb=" N PHE C 248 " --> pdb=" O VAL C 237 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE C 234 " --> pdb=" O LEU C 270 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU C 270 " --> pdb=" O ILE C 234 " (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: 6.656A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.260A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.284A 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: 6.182A pdb=" N GLY E 160 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LEU E 138 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE E 158 " --> pdb=" O LEU E 138 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N HIS E 156 " --> pdb=" O PRO E 140 " (cutoff:3.500A) removed outlier: 3.509A 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: 5.820A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 6.012A 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: 6.559A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.417A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.224A 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: 6.486A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA G 330 " --> pdb=" O VAL G 301 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N VAL G 66 " --> pdb=" O PHE G 329 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N SER G 331 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N ALA G 65 " --> pdb=" O MET G 359 " (cutoff:3.500A) removed outlier: 7.923A pdb=" N ILE G 361 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LEU G 67 " --> pdb=" O ILE G 361 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 3.615A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.002A 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: 6.711A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.937A 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: 6.113A pdb=" N CYS I 94 " --> pdb=" O PHE I 300 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N ASP I 302 " --> pdb=" O CYS I 94 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N MET I 96 " --> pdb=" O ASP I 302 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.418A 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: 6.113A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 7.000A 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: 5.295A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.681A 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: 6.379A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA J 327 " --> pdb=" O ILE J 298 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY J 77 " --> pdb=" O THR J 328 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 127 through 148 removed outlier: 6.655A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.456A 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 42 through 43 removed outlier: 6.975A pdb=" N ARG Q 42 " --> pdb=" O ILE R 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'Q' and resid 77 through 78 Processing sheet with id=AD9, first strand: chain 'Q' and resid 100 through 102 removed outlier: 6.924A pdb=" N THR Q 101 " --> pdb=" O TYR V 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.366A pdb=" N ARG S 42 " --> pdb=" O ILE T 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE1 Processing sheet with id=AE2, first strand: chain 'S' and resid 77 through 78 Processing sheet with id=AE3, first strand: chain 'S' and resid 100 through 102 removed outlier: 7.005A 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: 6.960A 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: 6.813A 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 1806 hydrogen bonds defined for protein. 5220 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 351 hydrogen bonds 702 hydrogen bond angles 0 basepair planarities 135 basepair parallelities 224 stacking parallelities Total time for adding SS restraints: 10.95 Time building geometry restraints manager: 4.21 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: 14031 1.36 - 1.51: 12507 1.51 - 1.66: 17385 1.66 - 1.80: 166 1.80 - 1.95: 127 Bond restraints: 44216 Sorted by residual: bond pdb=" O3B AGS A3301 " pdb=" PB AGS A3301 " ideal model delta sigma weight residual 1.673 1.578 0.095 2.00e-02 2.50e+03 2.28e+01 bond pdb=" O3B AGS C 401 " pdb=" PB AGS C 401 " ideal model delta sigma weight residual 1.673 1.578 0.095 2.00e-02 2.50e+03 2.25e+01 bond pdb=" O3A AGS A3301 " pdb=" PA AGS A3301 " ideal model delta sigma weight residual 1.664 1.574 0.090 2.00e-02 2.50e+03 2.04e+01 bond pdb=" O3A AGS C 401 " pdb=" PA AGS C 401 " ideal model delta sigma weight residual 1.664 1.578 0.086 2.00e-02 2.50e+03 1.85e+01 bond pdb=" C3' DT Z -24 " pdb=" C2' DT Z -24 " ideal model delta sigma weight residual 1.516 1.547 -0.031 8.00e-03 1.56e+04 1.53e+01 ... (remaining 44211 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.29: 60127 2.29 - 4.59: 667 4.59 - 6.88: 65 6.88 - 9.17: 6 9.17 - 11.47: 6 Bond angle restraints: 60871 Sorted by residual: angle pdb=" O4' DC Y 18 " pdb=" C1' DC Y 18 " pdb=" N1 DC Y 18 " ideal model delta sigma weight residual 108.00 113.11 -5.11 7.00e-01 2.04e+00 5.32e+01 angle pdb=" O5' DC Z -25 " pdb=" C5' DC Z -25 " pdb=" C4' DC Z -25 " ideal model delta sigma weight residual 109.40 113.58 -4.18 8.00e-01 1.56e+00 2.74e+01 angle pdb=" O4' DC Z -26 " pdb=" C1' DC Z -26 " pdb=" N1 DC Z -26 " ideal model delta sigma weight residual 108.00 111.51 -3.51 7.00e-01 2.04e+00 2.51e+01 angle pdb=" O4' DT Y 14 " pdb=" C4' DT Y 14 " pdb=" C3' DT Y 14 " ideal model delta sigma weight residual 106.00 103.11 2.89 6.00e-01 2.78e+00 2.32e+01 angle pdb=" O4' DC Y 19 " pdb=" C1' DC Y 19 " pdb=" N1 DC Y 19 " ideal model delta sigma weight residual 108.00 111.26 -3.26 7.00e-01 2.04e+00 2.18e+01 ... (remaining 60866 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.55: 24716 34.55 - 69.11: 1547 69.11 - 103.66: 77 103.66 - 138.21: 4 138.21 - 172.76: 6 Dihedral angle restraints: 26350 sinusoidal: 12739 harmonic: 13611 Sorted by residual: dihedral pdb=" C5' ADP H 501 " pdb=" O5' ADP H 501 " pdb=" PA ADP H 501 " pdb=" O2A ADP H 501 " ideal model delta sinusoidal sigma weight residual 300.00 169.95 130.05 1 2.00e+01 2.50e-03 3.94e+01 dihedral pdb=" C5' ADP E 501 " pdb=" O5' ADP E 501 " pdb=" PA ADP E 501 " pdb=" O2A ADP E 501 " ideal model delta sinusoidal sigma weight residual -60.00 -179.00 119.00 1 2.00e+01 2.50e-03 3.56e+01 dihedral pdb=" O2A ADP E 501 " pdb=" O3A ADP E 501 " pdb=" PA ADP E 501 " pdb=" PB ADP E 501 " ideal model delta sinusoidal sigma weight residual -60.00 54.30 -114.30 1 2.00e+01 2.50e-03 3.39e+01 ... (remaining 26347 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.082: 6336 0.082 - 0.164: 593 0.164 - 0.246: 4 0.246 - 0.328: 2 0.328 - 0.409: 2 Chirality restraints: 6937 Sorted by residual: chirality pdb=" P DC Z -40 " pdb=" OP1 DC Z -40 " pdb=" OP2 DC Z -40 " pdb=" O5' DC Z -40 " both_signs ideal model delta sigma weight residual True 2.34 -2.74 -0.41 2.00e-01 2.50e+01 4.19e+00 chirality pdb=" P DA Z -41 " pdb=" OP1 DA Z -41 " pdb=" OP2 DA Z -41 " pdb=" O5' DA Z -41 " both_signs ideal model delta sigma weight residual True 2.34 -2.71 -0.38 2.00e-01 2.50e+01 3.54e+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 -2.66 0.28 2.00e-01 2.50e+01 2.03e+00 ... (remaining 6934 not shown) Planarity restraints: 6837 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG Y 20 " 0.015 2.00e-02 2.50e+03 1.71e-02 8.74e+00 pdb=" N9 DG Y 20 " -0.047 2.00e-02 2.50e+03 pdb=" C8 DG Y 20 " 0.031 2.00e-02 2.50e+03 pdb=" N7 DG Y 20 " -0.001 2.00e-02 2.50e+03 pdb=" C5 DG Y 20 " -0.002 2.00e-02 2.50e+03 pdb=" C6 DG Y 20 " -0.002 2.00e-02 2.50e+03 pdb=" O6 DG Y 20 " -0.001 2.00e-02 2.50e+03 pdb=" N1 DG Y 20 " 0.003 2.00e-02 2.50e+03 pdb=" C2 DG Y 20 " 0.003 2.00e-02 2.50e+03 pdb=" N2 DG Y 20 " 0.005 2.00e-02 2.50e+03 pdb=" N3 DG Y 20 " 0.002 2.00e-02 2.50e+03 pdb=" C4 DG Y 20 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG H 207 " -0.238 9.50e-02 1.11e+02 1.07e-01 8.72e+00 pdb=" NE ARG H 207 " 0.022 2.00e-02 2.50e+03 pdb=" CZ ARG H 207 " -0.020 2.00e-02 2.50e+03 pdb=" NH1 ARG H 207 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG H 207 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 615 " 0.227 9.50e-02 1.11e+02 1.03e-01 8.54e+00 pdb=" NE ARG A 615 " -0.022 2.00e-02 2.50e+03 pdb=" CZ ARG A 615 " 0.023 2.00e-02 2.50e+03 pdb=" NH1 ARG A 615 " -0.011 2.00e-02 2.50e+03 pdb=" NH2 ARG A 615 " -0.000 2.00e-02 2.50e+03 ... (remaining 6834 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.51: 169 2.51 - 3.11: 30434 3.11 - 3.71: 69751 3.71 - 4.30: 99140 4.30 - 4.90: 160163 Nonbonded interactions: 359657 Sorted by model distance: nonbonded pdb=" O2B AGS C 401 " pdb="MG MG C 402 " model vdw 1.916 2.170 nonbonded pdb=" OG1 THR H 84 " pdb="MG MG H 502 " model vdw 2.030 2.170 nonbonded pdb=" O2G AGS C 401 " pdb="MG MG C 402 " model vdw 2.036 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 2.051 2.170 nonbonded pdb="MG MG E 502 " pdb=" O2B ADP J 501 " model vdw 2.096 2.170 ... (remaining 359652 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' and resid 13 through 501) 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 453)) selection = (chain 'H' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 453)) selection = (chain 'J' and resid 16 through 453) } ncs_group { reference = chain 'Q' selection = (chain 'S' and resid 15 through 110) } ncs_group { reference = chain 'R' selection = (chain 'T' and resid 33 through 124) } ncs_group { reference = chain 'U' selection = (chain 'W' and resid 45 through 134) } ncs_group { reference = chain 'V' selection = (chain 'X' and resid 24 through 102) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.500 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.700 Check model and map are aligned: 0.110 Set scattering table: 0.100 Process input model: 43.640 Find NCS groups from input model: 0.850 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: 0.000 Load rotamer database and sin/cos tables:0.990 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 50.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7419 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 0.095 44224 Z= 0.293 Angle : 0.582 11.465 60880 Z= 0.415 Chirality : 0.043 0.409 6937 Planarity : 0.005 0.107 6837 Dihedral : 19.098 172.764 17558 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 0.00 % Allowed : 0.52 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.76 (0.12), residues: 4651 helix: 1.88 (0.11), residues: 2304 sheet: 0.95 (0.19), residues: 685 loop : 0.38 (0.15), residues: 1662 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.001 ARG A 615 TYR 0.031 0.002 TYR C 99 PHE 0.014 0.001 PHE F 123 TRP 0.019 0.002 TRP A2140 HIS 0.011 0.001 HIS G 316 Details of bonding type rmsd/Z covalent geometry : bond 0.00369 / 0.29 (44216) covalent geometry : angle 0.58174 / 0.42 (60871) hydrogen bonds : bond 0.13230 / 8.72 ( 2157) hydrogen bonds : angle 4.65532 / 3.36 ( 5922) metal coordination : bond 0.00981 / 0.44 ( 8) metal coordination : angle 1.78778 / 0.81 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1737 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1737 time to evaluate : 1.266 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 621 TYR cc_start: 0.7257 (p90) cc_final: 0.6949 (p90) REVERT: A 627 ASP cc_start: 0.8210 (t70) cc_final: 0.7930 (t70) REVERT: A 632 MET cc_start: 0.7443 (mmm) cc_final: 0.7141 (tpp) REVERT: A 635 LYS cc_start: 0.8838 (tppt) cc_final: 0.8288 (tppt) REVERT: A 649 LYS cc_start: 0.5867 (mtmm) cc_final: 0.5050 (ptpp) REVERT: A 652 GLN cc_start: 0.7745 (mt0) cc_final: 0.7537 (mt0) REVERT: A 654 ILE cc_start: 0.8656 (mt) cc_final: 0.8394 (pt) REVERT: A 663 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7927 (mt-10) REVERT: A 684 MET cc_start: 0.8003 (tpt) cc_final: 0.7761 (tpt) REVERT: A 693 PHE cc_start: 0.7680 (m-80) cc_final: 0.7466 (m-80) REVERT: A 747 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7559 (mm-30) REVERT: A 752 LYS cc_start: 0.7992 (pttp) cc_final: 0.7166 (ttpp) REVERT: A 776 THR cc_start: 0.7691 (p) cc_final: 0.7148 (p) REVERT: A 779 GLN cc_start: 0.7078 (mt0) cc_final: 0.6695 (mp10) REVERT: A 788 LEU cc_start: 0.8301 (mt) cc_final: 0.7924 (mt) REVERT: A 789 MET cc_start: 0.7924 (mmt) cc_final: 0.7426 (mmp) REVERT: A 808 SER cc_start: 0.7488 (t) cc_final: 0.7220 (p) REVERT: A 821 TYR cc_start: 0.8154 (t80) cc_final: 0.7931 (t80) REVERT: A 822 ASN cc_start: 0.8427 (t0) cc_final: 0.7808 (m-40) REVERT: A 826 VAL cc_start: 0.8914 (t) cc_final: 0.8562 (p) REVERT: A 827 LYS cc_start: 0.8699 (mtpt) cc_final: 0.7568 (mtpt) REVERT: A 833 LEU cc_start: 0.7913 (mm) cc_final: 0.7554 (mm) REVERT: A 851 LYS cc_start: 0.8633 (mmtp) cc_final: 0.8151 (mmtp) REVERT: A 852 LYS cc_start: 0.8902 (ptmt) cc_final: 0.8281 (ptmm) REVERT: A 853 TYR cc_start: 0.7713 (m-80) cc_final: 0.7264 (m-80) REVERT: A 860 ARG cc_start: 0.7201 (ptp-110) cc_final: 0.6881 (ptp-110) REVERT: A 871 ASP cc_start: 0.8078 (t0) cc_final: 0.7729 (t0) REVERT: A 899 LYS cc_start: 0.7898 (mtmt) cc_final: 0.7481 (mtmt) REVERT: A 902 ASN cc_start: 0.8272 (m-40) cc_final: 0.8050 (m-40) REVERT: A 939 GLN cc_start: 0.8211 (mm-40) cc_final: 0.7943 (mm-40) REVERT: A 942 ASP cc_start: 0.7974 (t0) cc_final: 0.7769 (t0) REVERT: A 948 LEU cc_start: 0.7843 (mt) cc_final: 0.7591 (mp) REVERT: A 961 ASP cc_start: 0.7888 (m-30) cc_final: 0.7509 (m-30) REVERT: A 971 ARG cc_start: 0.7712 (mtt90) cc_final: 0.7223 (mtt-85) REVERT: A 1895 ARG cc_start: 0.7669 (ttp-170) cc_final: 0.7448 (ttp-170) REVERT: A 1918 TYR cc_start: 0.7892 (m-80) cc_final: 0.7656 (m-10) REVERT: A 1920 THR cc_start: 0.7899 (m) cc_final: 0.7041 (p) REVERT: A 1921 GLU cc_start: 0.7461 (mp0) cc_final: 0.7093 (mm-30) REVERT: A 1948 PHE cc_start: 0.7835 (t80) cc_final: 0.7053 (t80) REVERT: A 1963 GLN cc_start: 0.8343 (tp40) cc_final: 0.7730 (tm-30) REVERT: A 1974 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7334 (mm-30) REVERT: A 1977 ILE cc_start: 0.8404 (mt) cc_final: 0.7972 (mm) REVERT: A 1991 HIS cc_start: 0.7384 (t70) cc_final: 0.7096 (t-90) REVERT: A 2026 CYS cc_start: 0.8027 (m) cc_final: 0.7639 (m) REVERT: A 2038 ILE cc_start: 0.8110 (mt) cc_final: 0.7827 (tp) REVERT: A 2048 LEU cc_start: 0.8699 (tp) cc_final: 0.8425 (tp) REVERT: A 2052 LEU cc_start: 0.8621 (mt) cc_final: 0.8327 (mt) REVERT: A 2099 GLN cc_start: 0.8560 (tp40) cc_final: 0.8254 (tm-30) REVERT: A 2101 LEU cc_start: 0.8552 (mt) cc_final: 0.8297 (mm) REVERT: A 2102 MET cc_start: 0.7995 (mmt) cc_final: 0.7600 (mmt) REVERT: A 2104 ARG cc_start: 0.8153 (ttp80) cc_final: 0.7842 (mtp85) REVERT: A 2117 SER cc_start: 0.6584 (t) cc_final: 0.6098 (p) REVERT: A 2131 ASP cc_start: 0.8558 (p0) cc_final: 0.8251 (p0) REVERT: A 2145 ASP cc_start: 0.7869 (m-30) cc_final: 0.7054 (m-30) REVERT: A 2149 GLN cc_start: 0.7600 (mt0) cc_final: 0.7265 (mp10) REVERT: A 2168 SER cc_start: 0.8082 (m) cc_final: 0.7253 (t) REVERT: A 2173 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7196 (mm-30) REVERT: B 133 MET cc_start: 0.6085 (mmt) cc_final: 0.5673 (mmt) REVERT: B 170 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7039 (mt-10) REVERT: C 48 ILE cc_start: 0.7937 (tp) cc_final: 0.7624 (mt) REVERT: C 193 LEU cc_start: 0.7702 (pt) cc_final: 0.7500 (mt) REVERT: C 195 VAL cc_start: 0.8432 (m) cc_final: 0.8161 (t) REVERT: C 200 HIS cc_start: 0.8289 (t70) cc_final: 0.8021 (t70) REVERT: C 224 LYS cc_start: 0.8531 (tttt) cc_final: 0.8292 (tttt) REVERT: C 255 MET cc_start: 0.5367 (ttm) cc_final: 0.3807 (ttm) REVERT: C 266 GLN cc_start: 0.7329 (tp-100) cc_final: 0.6994 (tp-100) REVERT: C 270 LEU cc_start: 0.7647 (mt) cc_final: 0.7371 (mt) REVERT: C 274 ARG cc_start: 0.7911 (mtp180) cc_final: 0.7544 (mtp180) REVERT: C 290 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7739 (mm-40) REVERT: C 302 ILE cc_start: 0.8180 (mt) cc_final: 0.7894 (mm) REVERT: C 310 GLN cc_start: 0.8630 (mt0) cc_final: 0.8139 (mt0) REVERT: C 315 LYS cc_start: 0.8045 (mtpp) cc_final: 0.7825 (mtpp) REVERT: C 318 VAL cc_start: 0.8431 (t) cc_final: 0.8170 (m) REVERT: C 344 ASP cc_start: 0.7722 (m-30) cc_final: 0.7399 (p0) REVERT: C 357 THR cc_start: 0.7618 (p) cc_final: 0.7386 (p) REVERT: C 358 TYR cc_start: 0.7789 (t80) cc_final: 0.7071 (t80) REVERT: C 366 ILE cc_start: 0.8279 (tt) cc_final: 0.8073 (tp) REVERT: C 372 PHE cc_start: 0.6572 (t80) cc_final: 0.6154 (t80) REVERT: C 374 ASP cc_start: 0.7510 (m-30) cc_final: 0.7083 (m-30) REVERT: C 375 MET cc_start: 0.7474 (mtt) cc_final: 0.7115 (mtt) REVERT: C 381 ASP cc_start: 0.7943 (t0) cc_final: 0.7741 (t0) REVERT: C 382 TYR cc_start: 0.7239 (t80) cc_final: 0.7002 (t80) REVERT: D 25 GLN cc_start: 0.8729 (tp40) cc_final: 0.8092 (tp40) REVERT: D 29 ASN cc_start: 0.8130 (m-40) cc_final: 0.7856 (m-40) REVERT: D 101 TYR cc_start: 0.7891 (t80) cc_final: 0.7657 (t80) REVERT: E 17 SER cc_start: 0.8410 (m) cc_final: 0.7702 (t) REVERT: E 43 GLU cc_start: 0.7456 (mp0) cc_final: 0.6637 (mp0) REVERT: E 94 CYS cc_start: 0.8081 (t) cc_final: 0.7519 (p) REVERT: E 100 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7767 (mt-10) REVERT: E 114 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7468 (mt-10) REVERT: E 118 ARG cc_start: 0.7325 (mtp85) cc_final: 0.7107 (tpp80) REVERT: E 125 LYS cc_start: 0.7833 (mttt) cc_final: 0.7357 (mtmm) REVERT: E 126 GLU cc_start: 0.7787 (tt0) cc_final: 0.7384 (tt0) REVERT: E 127 THR cc_start: 0.8346 (m) cc_final: 0.7441 (p) REVERT: E 128 LYS cc_start: 0.8083 (mmtt) cc_final: 0.7581 (mmmt) REVERT: E 132 GLU cc_start: 0.7749 (tt0) cc_final: 0.7170 (tt0) REVERT: E 134 GLU cc_start: 0.7960 (tt0) cc_final: 0.7436 (tt0) REVERT: E 137 GLU cc_start: 0.7109 (tt0) cc_final: 0.6890 (tm-30) REVERT: E 138 LEU cc_start: 0.8000 (tp) cc_final: 0.7742 (tt) REVERT: E 158 ILE cc_start: 0.7699 (mt) cc_final: 0.7460 (mm) REVERT: E 168 LYS cc_start: 0.7994 (ttmt) cc_final: 0.7481 (mmmm) REVERT: E 177 PHE cc_start: 0.8162 (t80) cc_final: 0.7920 (t80) REVERT: E 180 LEU cc_start: 0.8136 (mt) cc_final: 0.7787 (mm) REVERT: E 183 GLU cc_start: 0.6931 (mm-30) cc_final: 0.6510 (mm-30) REVERT: E 186 GLU cc_start: 0.7483 (mt-10) cc_final: 0.7219 (mt-10) REVERT: E 189 ASP cc_start: 0.7745 (m-30) cc_final: 0.7229 (m-30) REVERT: E 206 CYS cc_start: 0.8140 (t) cc_final: 0.7381 (t) REVERT: E 209 TYR cc_start: 0.8175 (m-80) cc_final: 0.7499 (m-80) REVERT: E 231 LYS cc_start: 0.8398 (mttp) cc_final: 0.8036 (mttp) REVERT: E 232 LYS cc_start: 0.8132 (tptt) cc_final: 0.7860 (tptt) REVERT: E 245 VAL cc_start: 0.8052 (t) cc_final: 0.7751 (m) REVERT: E 287 ILE cc_start: 0.7625 (mt) cc_final: 0.7336 (mm) REVERT: E 299 LEU cc_start: 0.8057 (tp) cc_final: 0.7475 (tp) REVERT: E 302 ASP cc_start: 0.6050 (t0) cc_final: 0.5704 (t0) REVERT: E 306 MET cc_start: 0.7724 (mmp) cc_final: 0.7411 (mmp) REVERT: E 310 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6880 (mt-10) REVERT: E 362 ARG cc_start: 0.7679 (ttt-90) cc_final: 0.6925 (ttp-170) REVERT: E 364 MET cc_start: 0.7898 (mtm) cc_final: 0.7381 (mtp) REVERT: E 372 LYS cc_start: 0.8751 (mtpt) cc_final: 0.8451 (mtpt) REVERT: E 384 ILE cc_start: 0.8385 (mt) cc_final: 0.8001 (mm) REVERT: E 393 HIS cc_start: 0.8200 (t70) cc_final: 0.7120 (t70) REVERT: E 418 LYS cc_start: 0.8092 (ttmm) cc_final: 0.7838 (ttmm) REVERT: E 429 HIS cc_start: 0.8204 (m170) cc_final: 0.7365 (m90) REVERT: E 431 GLU cc_start: 0.7308 (mt-10) cc_final: 0.7103 (mm-30) REVERT: E 439 ASP cc_start: 0.6907 (p0) cc_final: 0.6420 (p0) REVERT: E 445 LYS cc_start: 0.7652 (mmtp) cc_final: 0.7389 (mmtp) REVERT: F 18 ARG cc_start: 0.8172 (mmm-85) cc_final: 0.7571 (mtp85) REVERT: F 20 GLU cc_start: 0.8026 (mt-10) cc_final: 0.7814 (mt-10) REVERT: F 38 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7790 (mm-30) REVERT: F 46 MET cc_start: 0.7248 (mmm) cc_final: 0.6878 (tpp) REVERT: F 61 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7601 (mm-30) REVERT: F 107 GLU cc_start: 0.7153 (mt-10) cc_final: 0.6841 (mt-10) REVERT: F 115 LYS cc_start: 0.7843 (mtmt) cc_final: 0.7582 (ptpt) REVERT: F 117 GLU cc_start: 0.7002 (tp30) cc_final: 0.6559 (tp30) REVERT: F 121 GLN cc_start: 0.8424 (mt0) cc_final: 0.7908 (mt0) REVERT: F 131 ILE cc_start: 0.8478 (mt) cc_final: 0.8092 (mm) REVERT: F 162 THR cc_start: 0.6998 (m) cc_final: 0.6464 (p) REVERT: F 168 MET cc_start: 0.6696 (mtp) cc_final: 0.6258 (mtp) REVERT: F 171 ILE cc_start: 0.8498 (mt) cc_final: 0.8261 (mm) REVERT: F 178 MET cc_start: 0.7809 (tpp) cc_final: 0.7530 (tpp) REVERT: F 180 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7533 (mm-30) REVERT: F 184 LYS cc_start: 0.8181 (mmtm) cc_final: 0.7834 (mmtm) REVERT: F 188 GLN cc_start: 0.7180 (mt0) cc_final: 0.6549 (pt0) REVERT: F 207 ARG cc_start: 0.6568 (mtp85) cc_final: 0.6144 (ttm-80) REVERT: F 216 ASP cc_start: 0.6946 (m-30) cc_final: 0.6401 (m-30) REVERT: F 232 LEU cc_start: 0.7825 (mt) cc_final: 0.7561 (mt) REVERT: F 236 LYS cc_start: 0.8263 (mmtp) cc_final: 0.8057 (mmtp) REVERT: F 258 LEU cc_start: 0.7980 (mt) cc_final: 0.7612 (mt) REVERT: F 267 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7162 (mt-10) REVERT: F 279 LYS cc_start: 0.7977 (tppp) cc_final: 0.7776 (tptp) REVERT: F 325 ILE cc_start: 0.8294 (mt) cc_final: 0.8088 (mm) REVERT: F 330 ARG cc_start: 0.7594 (mmt-90) cc_final: 0.7242 (mmm-85) REVERT: F 341 GLN cc_start: 0.7804 (mm-40) cc_final: 0.7228 (mt0) REVERT: F 365 LYS cc_start: 0.7849 (pttt) cc_final: 0.7592 (pttt) REVERT: F 382 MET cc_start: 0.7516 (ttm) cc_final: 0.7272 (mtm) REVERT: F 384 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6837 (mm-30) REVERT: F 387 TYR cc_start: 0.8168 (m-80) cc_final: 0.7939 (m-80) REVERT: F 388 THR cc_start: 0.8035 (m) cc_final: 0.7780 (p) REVERT: F 389 VAL cc_start: 0.7805 (t) cc_final: 0.7265 (p) REVERT: F 391 THR cc_start: 0.8078 (m) cc_final: 0.7624 (p) REVERT: F 420 GLU cc_start: 0.7841 (tt0) cc_final: 0.7215 (tt0) REVERT: F 422 GLN cc_start: 0.7520 (mm-40) cc_final: 0.7100 (mm-40) REVERT: F 434 LEU cc_start: 0.7720 (mp) cc_final: 0.7348 (mp) REVERT: F 435 ASP cc_start: 0.7671 (p0) cc_final: 0.7157 (p0) REVERT: F 437 SER cc_start: 0.8119 (m) cc_final: 0.7823 (p) REVERT: F 444 LYS cc_start: 0.8006 (mmtp) cc_final: 0.7729 (mttm) REVERT: G 40 VAL cc_start: 0.8294 (t) cc_final: 0.8089 (m) REVERT: G 57 LYS cc_start: 0.8154 (mttt) cc_final: 0.7903 (mmtp) REVERT: G 60 LYS cc_start: 0.8354 (ptmt) cc_final: 0.7637 (ptmt) REVERT: G 76 LYS cc_start: 0.7779 (mtmm) cc_final: 0.7536 (mtmm) REVERT: G 79 LEU cc_start: 0.8002 (mt) cc_final: 0.7685 (mt) REVERT: G 85 GLN cc_start: 0.8470 (mm110) cc_final: 0.8179 (mm-40) REVERT: G 89 SER cc_start: 0.8131 (m) cc_final: 0.7914 (p) REVERT: G 96 MET cc_start: 0.7923 (ttt) cc_final: 0.7606 (ttt) REVERT: G 107 LYS cc_start: 0.8317 (pttt) cc_final: 0.7922 (pttt) REVERT: G 110 GLU cc_start: 0.7742 (tp30) cc_final: 0.7364 (tp30) REVERT: G 114 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7445 (mt-10) REVERT: G 124 ILE cc_start: 0.8663 (mt) cc_final: 0.8413 (mm) REVERT: G 126 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7298 (mt-10) REVERT: G 128 LYS cc_start: 0.8078 (tttt) cc_final: 0.7676 (tttm) REVERT: G 135 VAL cc_start: 0.8362 (t) cc_final: 0.8005 (t) REVERT: G 138 LEU cc_start: 0.8256 (tp) cc_final: 0.8016 (tp) REVERT: G 153 THR cc_start: 0.8106 (t) cc_final: 0.7766 (p) REVERT: G 157 VAL cc_start: 0.8109 (t) cc_final: 0.7832 (p) REVERT: G 183 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7696 (mm-30) REVERT: G 186 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6848 (mt-10) REVERT: G 189 ASP cc_start: 0.8229 (m-30) cc_final: 0.7915 (m-30) REVERT: G 190 VAL cc_start: 0.8504 (t) cc_final: 0.8282 (p) REVERT: G 194 GLU cc_start: 0.6990 (tp30) cc_final: 0.6303 (tp30) REVERT: G 202 ARG cc_start: 0.7778 (ttt-90) cc_final: 0.7534 (ttt-90) REVERT: G 203 GLN cc_start: 0.7642 (pt0) cc_final: 0.7367 (pt0) REVERT: G 206 CYS cc_start: 0.8693 (t) cc_final: 0.8052 (p) REVERT: G 212 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7624 (mm-30) REVERT: G 219 GLU cc_start: 0.7259 (tp30) cc_final: 0.6495 (tp30) REVERT: G 225 LYS cc_start: 0.8264 (mmpt) cc_final: 0.8029 (mmpt) REVERT: G 229 HIS cc_start: 0.8420 (t-90) cc_final: 0.8140 (t-90) REVERT: G 232 LYS cc_start: 0.8636 (mttt) cc_final: 0.8111 (mtmm) REVERT: G 244 ASP cc_start: 0.7765 (m-30) cc_final: 0.7251 (m-30) REVERT: G 249 ARG cc_start: 0.7990 (ttt-90) cc_final: 0.7460 (ttt-90) REVERT: G 254 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7744 (mm110) REVERT: G 260 MET cc_start: 0.7859 (mmt) cc_final: 0.7561 (ttt) REVERT: G 265 LYS cc_start: 0.7629 (ttpt) cc_final: 0.7391 (ttpp) REVERT: G 274 LYS cc_start: 0.8348 (tttp) cc_final: 0.8059 (ttmm) REVERT: G 281 LYS cc_start: 0.8374 (mtpp) cc_final: 0.7992 (mmmm) REVERT: G 295 VAL cc_start: 0.8452 (t) cc_final: 0.8100 (m) REVERT: G 306 MET cc_start: 0.8122 (mmp) cc_final: 0.7454 (tpp) REVERT: G 309 ILE cc_start: 0.8620 (tp) cc_final: 0.8257 (tt) REVERT: G 314 TYR cc_start: 0.8271 (t80) cc_final: 0.7996 (t80) REVERT: G 323 ILE cc_start: 0.8150 (mt) cc_final: 0.7884 (mt) REVERT: G 326 ILE cc_start: 0.8105 (mt) cc_final: 0.7760 (tt) REVERT: G 333 ARG cc_start: 0.8392 (mmt-90) cc_final: 0.8116 (mmt-90) REVERT: G 346 SER cc_start: 0.8268 (m) cc_final: 0.8026 (p) REVERT: G 369 GLN cc_start: 0.8185 (mp-120) cc_final: 0.7458 (tp40) REVERT: G 370 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7447 (mt-10) REVERT: G 372 LYS cc_start: 0.8267 (ttmt) cc_final: 0.7968 (ttpp) REVERT: G 374 ILE cc_start: 0.8124 (mt) cc_final: 0.7856 (mt) REVERT: G 378 ARG cc_start: 0.7787 (mmm160) cc_final: 0.6829 (mmm160) REVERT: G 381 THR cc_start: 0.8299 (m) cc_final: 0.7981 (p) REVERT: G 382 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7096 (mt-10) REVERT: G 415 LEU cc_start: 0.8035 (mt) cc_final: 0.7827 (mt) REVERT: G 431 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7625 (mt-10) REVERT: G 439 ASP cc_start: 0.7693 (p0) cc_final: 0.7361 (p0) REVERT: G 441 LYS cc_start: 0.8261 (mttt) cc_final: 0.7954 (mttp) REVERT: G 445 LYS cc_start: 0.8128 (mttm) cc_final: 0.7789 (mttm) REVERT: H 19 ILE cc_start: 0.8052 (tt) cc_final: 0.7629 (tp) REVERT: H 38 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7802 (mm-30) REVERT: H 46 MET cc_start: 0.8131 (mtp) cc_final: 0.7690 (mtp) REVERT: H 53 ARG cc_start: 0.7924 (mtp180) cc_final: 0.7671 (mtp180) REVERT: H 61 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7264 (mm-30) REVERT: H 98 THR cc_start: 0.8098 (m) cc_final: 0.7722 (p) REVERT: H 113 MET cc_start: 0.7397 (ptt) cc_final: 0.7151 (ptp) REVERT: H 130 ARG cc_start: 0.8452 (ttp80) cc_final: 0.8153 (ttp80) REVERT: H 132 LYS cc_start: 0.8085 (ttmm) cc_final: 0.7844 (ttmm) REVERT: H 133 GLU cc_start: 0.8010 (tt0) cc_final: 0.7457 (tt0) REVERT: H 135 THR cc_start: 0.8046 (m) cc_final: 0.7843 (t) REVERT: H 141 GLU cc_start: 0.8069 (tt0) cc_final: 0.7850 (tt0) REVERT: H 160 LYS cc_start: 0.8209 (mttt) cc_final: 0.7978 (mttt) REVERT: H 162 THR cc_start: 0.8232 (m) cc_final: 0.7535 (p) REVERT: H 167 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7449 (mt-10) REVERT: H 169 GLU cc_start: 0.7763 (tt0) cc_final: 0.7337 (tt0) REVERT: H 177 LYS cc_start: 0.8210 (ptpt) cc_final: 0.7612 (ptpt) REVERT: H 191 ASP cc_start: 0.8169 (m-30) cc_final: 0.7618 (m-30) REVERT: H 197 LYS cc_start: 0.8647 (mtpt) cc_final: 0.8390 (ttmm) REVERT: H 237 GLU cc_start: 0.8050 (tt0) cc_final: 0.7731 (tt0) REVERT: H 246 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7394 (mt-10) REVERT: H 249 VAL cc_start: 0.8319 (t) cc_final: 0.8072 (m) REVERT: H 274 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7934 (mt-10) REVERT: H 275 GLN cc_start: 0.8113 (mm110) cc_final: 0.7912 (mm110) REVERT: H 277 ASN cc_start: 0.7936 (m-40) cc_final: 0.7484 (m-40) REVERT: H 282 GLU cc_start: 0.7742 (tt0) cc_final: 0.7351 (tt0) REVERT: H 290 GLU cc_start: 0.8341 (tt0) cc_final: 0.7574 (tt0) REVERT: H 291 ILE cc_start: 0.8758 (mm) cc_final: 0.8555 (mm) REVERT: H 307 GLU cc_start: 0.7772 (mm-30) cc_final: 0.6915 (mm-30) REVERT: H 332 ILE cc_start: 0.8372 (mt) cc_final: 0.8097 (tt) REVERT: H 342 SER cc_start: 0.7551 (m) cc_final: 0.7061 (t) REVERT: H 364 GLU cc_start: 0.8304 (tt0) cc_final: 0.7987 (tt0) REVERT: H 369 GLN cc_start: 0.8156 (tp-100) cc_final: 0.7688 (mm-40) REVERT: H 376 GLU cc_start: 0.7019 (tp30) cc_final: 0.6656 (tp30) REVERT: H 380 VAL cc_start: 0.8586 (t) cc_final: 0.8248 (m) REVERT: H 385 ASP cc_start: 0.8240 (m-30) cc_final: 0.7778 (m-30) REVERT: H 404 GLN cc_start: 0.7679 (mt0) cc_final: 0.7478 (mt0) REVERT: H 416 ARG cc_start: 0.8010 (ptt90) cc_final: 0.7737 (ptt-90) REVERT: H 422 GLN cc_start: 0.8151 (mm-40) cc_final: 0.7679 (mm110) REVERT: H 441 GLN cc_start: 0.8139 (mt0) cc_final: 0.7676 (mt0) REVERT: H 445 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7444 (mt-10) REVERT: I 17 SER cc_start: 0.8290 (m) cc_final: 0.7516 (t) REVERT: I 21 VAL cc_start: 0.7850 (t) cc_final: 0.7490 (m) REVERT: I 22 LYS cc_start: 0.7189 (mmtt) cc_final: 0.6918 (mmtt) REVERT: I 26 LEU cc_start: 0.8421 (mt) cc_final: 0.7909 (mt) REVERT: I 33 LYS cc_start: 0.7910 (mttt) cc_final: 0.7396 (mttm) REVERT: I 44 ASN cc_start: 0.7963 (t0) cc_final: 0.7755 (t0) REVERT: I 54 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7534 (mm-30) REVERT: I 55 LEU cc_start: 0.7916 (tp) cc_final: 0.7662 (tt) REVERT: I 61 MET cc_start: 0.7315 (mmm) cc_final: 0.6948 (tpt) REVERT: I 79 LEU cc_start: 0.8561 (mt) cc_final: 0.8291 (mm) REVERT: I 89 SER cc_start: 0.8374 (m) cc_final: 0.8069 (t) REVERT: I 90 LYS cc_start: 0.8331 (pttt) cc_final: 0.8023 (pttt) REVERT: I 114 GLU cc_start: 0.7517 (mt-10) cc_final: 0.7128 (mt-10) REVERT: I 118 ARG cc_start: 0.6885 (mtt90) cc_final: 0.6374 (mtt90) REVERT: I 125 LYS cc_start: 0.7732 (ttpp) cc_final: 0.7460 (ttpp) REVERT: I 137 GLU cc_start: 0.7916 (tt0) cc_final: 0.7298 (tp30) REVERT: I 138 LEU cc_start: 0.8579 (tp) cc_final: 0.8186 (tp) REVERT: I 154 ILE cc_start: 0.8329 (mt) cc_final: 0.8055 (mm) REVERT: I 157 VAL cc_start: 0.8622 (t) cc_final: 0.8290 (m) REVERT: I 158 ILE cc_start: 0.8492 (mm) cc_final: 0.8188 (mt) REVERT: I 167 THR cc_start: 0.7854 (m) cc_final: 0.7565 (p) REVERT: I 168 LYS cc_start: 0.8002 (tttp) cc_final: 0.7633 (mtpp) REVERT: I 176 ILE cc_start: 0.8243 (mt) cc_final: 0.7816 (mm) REVERT: I 183 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7425 (mm-30) REVERT: I 186 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7031 (mm-30) REVERT: I 189 ASP cc_start: 0.7948 (m-30) cc_final: 0.7707 (m-30) REVERT: I 196 ASN cc_start: 0.8318 (p0) cc_final: 0.7935 (p0) REVERT: I 201 LYS cc_start: 0.7566 (ttmt) cc_final: 0.7246 (ttmm) REVERT: I 212 GLU cc_start: 0.7729 (pt0) cc_final: 0.7399 (pt0) REVERT: I 215 LEU cc_start: 0.8172 (tp) cc_final: 0.7914 (mt) REVERT: I 225 LYS cc_start: 0.8427 (mtpt) cc_final: 0.8084 (mtpt) REVERT: I 231 LYS cc_start: 0.8526 (mttt) cc_final: 0.8251 (mttt) REVERT: I 232 LYS cc_start: 0.8182 (tttp) cc_final: 0.7831 (tttp) REVERT: I 258 SER cc_start: 0.8599 (m) cc_final: 0.8289 (p) REVERT: I 259 MET cc_start: 0.8464 (mtp) cc_final: 0.8255 (mtp) REVERT: I 260 MET cc_start: 0.7973 (mtp) cc_final: 0.7438 (mtp) REVERT: I 271 ILE cc_start: 0.8241 (mt) cc_final: 0.8007 (mp) REVERT: I 278 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7601 (mm-30) REVERT: I 279 ILE cc_start: 0.8319 (mt) cc_final: 0.7914 (mm) REVERT: I 281 LYS cc_start: 0.8053 (mttt) cc_final: 0.7803 (mttp) REVERT: I 293 GLU cc_start: 0.7513 (tt0) cc_final: 0.7256 (tt0) REVERT: I 302 ASP cc_start: 0.7377 (t0) cc_final: 0.6361 (t0) REVERT: I 303 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7131 (mm-30) REVERT: I 323 ILE cc_start: 0.7721 (mt) cc_final: 0.7490 (mp) REVERT: I 331 SER cc_start: 0.8526 (t) cc_final: 0.8165 (m) REVERT: I 335 ASN cc_start: 0.7731 (t0) cc_final: 0.6912 (t0) REVERT: I 353 ASP cc_start: 0.7523 (m-30) cc_final: 0.7092 (m-30) REVERT: I 362 ARG cc_start: 0.7931 (ttp80) cc_final: 0.7723 (ttp80) REVERT: I 369 GLN cc_start: 0.7912 (mp10) cc_final: 0.7619 (mp10) REVERT: I 387 SER cc_start: 0.8410 (p) cc_final: 0.7694 (t) REVERT: I 397 ILE cc_start: 0.7788 (mt) cc_final: 0.7520 (mm) REVERT: I 399 THR cc_start: 0.8093 (m) cc_final: 0.7824 (p) REVERT: I 400 LYS cc_start: 0.8244 (mtpp) cc_final: 0.7812 (mtpp) REVERT: I 426 GLU cc_start: 0.7730 (mm-30) cc_final: 0.7418 (mp0) REVERT: I 431 GLU cc_start: 0.7681 (mt-10) cc_final: 0.7290 (mt-10) REVERT: I 432 GLU cc_start: 0.7900 (tt0) cc_final: 0.7433 (tp30) REVERT: I 435 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7831 (mm-30) REVERT: I 455 MET cc_start: 0.4393 (mmm) cc_final: 0.4158 (mmm) REVERT: J 40 ARG cc_start: 0.7398 (mtt90) cc_final: 0.7024 (mtt90) REVERT: J 46 MET cc_start: 0.7800 (mmt) cc_final: 0.7117 (mmt) REVERT: J 88 MET cc_start: 0.7849 (mmp) cc_final: 0.7410 (mmm) REVERT: J 113 MET cc_start: 0.8527 (ptt) cc_final: 0.8191 (ptp) REVERT: J 125 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7281 (mtt-85) REVERT: J 133 GLU cc_start: 0.7675 (pt0) cc_final: 0.7376 (pt0) REVERT: J 138 ILE cc_start: 0.7689 (mt) cc_final: 0.7426 (pt) REVERT: J 144 GLU cc_start: 0.8129 (tt0) cc_final: 0.7702 (tt0) REVERT: J 164 LYS cc_start: 0.8440 (pttt) cc_final: 0.8005 (ttpp) REVERT: J 167 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6950 (mt-10) REVERT: J 169 GLU cc_start: 0.7428 (tt0) cc_final: 0.7128 (tt0) REVERT: J 178 MET cc_start: 0.8352 (tpp) cc_final: 0.7868 (tpp) REVERT: J 180 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7446 (mt-10) REVERT: J 183 THR cc_start: 0.8057 (m) cc_final: 0.7700 (p) REVERT: J 201 LYS cc_start: 0.7834 (tptm) cc_final: 0.7405 (tttt) REVERT: J 231 GLU cc_start: 0.6703 (mm-30) cc_final: 0.6457 (mm-30) REVERT: J 233 GLN cc_start: 0.8112 (tt0) cc_final: 0.7894 (tt0) REVERT: J 234 LYS cc_start: 0.7745 (mtpt) cc_final: 0.7320 (mtmm) REVERT: J 236 LYS cc_start: 0.7823 (mtpt) cc_final: 0.7543 (mtpt) REVERT: J 255 GLN cc_start: 0.8279 (mm110) cc_final: 0.8046 (mm110) REVERT: J 260 LEU cc_start: 0.7770 (mt) cc_final: 0.7567 (mt) REVERT: J 261 PHE cc_start: 0.7871 (m-80) cc_final: 0.7613 (m-10) REVERT: J 269 LYS cc_start: 0.8089 (mmtp) cc_final: 0.7801 (mmtp) REVERT: J 271 GLU cc_start: 0.7249 (mp0) cc_final: 0.7029 (mp0) REVERT: J 279 LYS cc_start: 0.8264 (tppt) cc_final: 0.7611 (mmmm) REVERT: J 288 LYS cc_start: 0.8422 (mttm) cc_final: 0.8004 (mtmm) REVERT: J 297 PHE cc_start: 0.7948 (t80) cc_final: 0.7605 (t80) REVERT: J 303 MET cc_start: 0.7509 (mmp) cc_final: 0.6724 (mmm) REVERT: J 314 ARG cc_start: 0.7311 (mmt180) cc_final: 0.6678 (mmp80) REVERT: J 353 ARG cc_start: 0.7686 (mtt-85) cc_final: 0.7445 (mtt90) REVERT: J 360 THR cc_start: 0.8167 (p) cc_final: 0.7919 (t) REVERT: J 361 PRO cc_start: 0.8318 (Cg_exo) cc_final: 0.7771 (Cg_endo) REVERT: J 370 ILE cc_start: 0.7841 (mt) cc_final: 0.7581 (mm) REVERT: J 393 ILE cc_start: 0.8031 (mt) cc_final: 0.7831 (mm) REVERT: J 400 ARG cc_start: 0.7250 (mtm-85) cc_final: 0.6876 (mtp180) REVERT: J 404 GLN cc_start: 0.8062 (mt0) cc_final: 0.7745 (mt0) REVERT: J 415 LYS cc_start: 0.8290 (tptt) cc_final: 0.8086 (tptp) REVERT: J 416 ARG cc_start: 0.7940 (ptt90) cc_final: 0.7302 (ptt-90) REVERT: J 420 GLU cc_start: 0.7718 (tt0) cc_final: 0.7069 (tt0) REVERT: J 422 GLN cc_start: 0.8120 (mm-40) cc_final: 0.7352 (mp10) REVERT: J 426 ILE cc_start: 0.8466 (mt) cc_final: 0.8259 (mm) REVERT: J 427 LYS cc_start: 0.7847 (mttm) cc_final: 0.7572 (mmmm) REVERT: J 446 TYR cc_start: 0.7453 (m-80) cc_final: 0.6944 (m-80) REVERT: J 451 LEU cc_start: 0.7993 (mp) cc_final: 0.7782 (mp) REVERT: Q 36 LYS cc_start: 0.8576 (mmtp) cc_final: 0.8338 (mmtp) REVERT: Q 56 GLU cc_start: 0.7741 (tt0) cc_final: 0.7477 (tt0) REVERT: Q 84 GLN cc_start: 0.8042 (tp40) cc_final: 0.7717 (tm-30) REVERT: Q 91 GLU cc_start: 0.8325 (tt0) cc_final: 0.8031 (tt0) REVERT: R 45 LEU cc_start: 0.8120 (tp) cc_final: 0.7845 (tp) REVERT: R 56 SER cc_start: 0.8064 (t) cc_final: 0.7715 (p) REVERT: R 62 MET cc_start: 0.7018 (mmm) cc_final: 0.6682 (mmm) REVERT: R 76 GLU cc_start: 0.7787 (tp30) cc_final: 0.7533 (tp30) REVERT: R 79 ARG cc_start: 0.7941 (mtm-85) cc_final: 0.7276 (ttm-80) REVERT: R 80 LEU cc_start: 0.8479 (mt) cc_final: 0.8275 (mt) REVERT: R 84 ASN cc_start: 0.8686 (m-40) cc_final: 0.8163 (m110) REVERT: R 85 LYS cc_start: 0.8649 (mttp) cc_final: 0.8405 (mtmm) REVERT: R 92 ARG cc_start: 0.8290 (mtp85) cc_final: 0.8018 (mtp85) REVERT: R 100 LEU cc_start: 0.8645 (mt) cc_final: 0.8314 (mt) REVERT: R 109 HIS cc_start: 0.8190 (m-70) cc_final: 0.7579 (m90) REVERT: R 113 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7755 (mm-30) REVERT: S 39 TYR cc_start: 0.8464 (m-80) cc_final: 0.8182 (m-80) REVERT: S 50 TYR cc_start: 0.8403 (t80) cc_final: 0.8126 (t80) REVERT: S 54 VAL cc_start: 0.8874 (t) cc_final: 0.8579 (m) REVERT: S 79 ILE cc_start: 0.8134 (pt) cc_final: 0.7769 (pt) REVERT: S 82 HIS cc_start: 0.7706 (m170) cc_final: 0.7476 (m-70) REVERT: S 95 LYS cc_start: 0.8430 (ttmt) cc_final: 0.8183 (ttmt) REVERT: S 102 ILE cc_start: 0.8891 (mt) cc_final: 0.8641 (mm) REVERT: S 116 LEU cc_start: 0.8642 (mt) cc_final: 0.8440 (mt) REVERT: T 37 TYR cc_start: 0.8837 (m-80) cc_final: 0.8630 (m-80) REVERT: T 43 LYS cc_start: 0.8873 (mttt) cc_final: 0.8507 (mttp) REVERT: T 45 LEU cc_start: 0.8541 (tp) cc_final: 0.8306 (tp) REVERT: T 49 HIS cc_start: 0.8438 (m90) cc_final: 0.8155 (m170) REVERT: T 59 MET cc_start: 0.8586 (tpp) cc_final: 0.8218 (tpp) REVERT: T 61 ILE cc_start: 0.8694 (mt) cc_final: 0.8489 (mt) REVERT: T 63 ASN cc_start: 0.8637 (t0) cc_final: 0.8412 (t0) REVERT: T 70 PHE cc_start: 0.8469 (t80) cc_final: 0.8105 (t80) REVERT: T 79 ARG cc_start: 0.8164 (mtm110) cc_final: 0.7818 (ttm-80) REVERT: T 85 LYS cc_start: 0.8626 (mttm) cc_final: 0.8364 (mttm) REVERT: T 95 GLN cc_start: 0.8795 (tt0) cc_final: 0.8483 (tt0) REVERT: T 98 VAL cc_start: 0.8671 (t) cc_final: 0.8458 (p) REVERT: T 108 LYS cc_start: 0.7885 (mtmm) cc_final: 0.7668 (mtmm) REVERT: T 111 VAL cc_start: 0.8284 (t) cc_final: 0.8059 (t) REVERT: T 120 LYS cc_start: 0.8231 (tttp) cc_final: 0.7896 (ttmm) REVERT: U 112 ILE cc_start: 0.8593 (mt) cc_final: 0.8367 (mt) REVERT: U 124 ILE cc_start: 0.8483 (mt) cc_final: 0.8155 (mm) REVERT: U 126 LEU cc_start: 0.8362 (tp) cc_final: 0.8011 (tp) REVERT: U 131 ARG cc_start: 0.7877 (ttm170) cc_final: 0.7628 (mtp85) REVERT: V 70 VAL cc_start: 0.8556 (t) cc_final: 0.8312 (m) REVERT: W 41 TYR cc_start: 0.8011 (m-80) cc_final: 0.7405 (m-10) REVERT: W 70 LEU cc_start: 0.9133 (tp) cc_final: 0.8923 (tp) REVERT: W 72 ARG cc_start: 0.8500 (mtm180) cc_final: 0.8279 (ttm-80) REVERT: W 74 ILE cc_start: 0.8680 (mt) cc_final: 0.8476 (mt) REVERT: W 90 MET cc_start: 0.8228 (mmm) cc_final: 0.8000 (mmm) REVERT: W 96 SER cc_start: 0.8456 (p) cc_final: 0.8237 (m) REVERT: W 108 ASN cc_start: 0.8300 (t0) cc_final: 0.8080 (t0) REVERT: W 109 LEU cc_start: 0.8458 (mt) cc_final: 0.7966 (mt) REVERT: W 128 ARG cc_start: 0.8431 (mtp180) cc_final: 0.8162 (mtp-110) REVERT: X 30 THR cc_start: 0.8251 (m) cc_final: 0.7875 (p) REVERT: X 58 LEU cc_start: 0.8129 (tp) cc_final: 0.7731 (tp) REVERT: X 66 ILE cc_start: 0.8675 (mt) cc_final: 0.8451 (mm) REVERT: X 77 LYS cc_start: 0.8737 (mtmm) cc_final: 0.8318 (mtmm) REVERT: X 84 MET cc_start: 0.8427 (tpt) cc_final: 0.8076 (tpp) REVERT: X 85 ASP cc_start: 0.8264 (m-30) cc_final: 0.8035 (m-30) REVERT: X 88 TYR cc_start: 0.8224 (m-10) cc_final: 0.7894 (m-80) outliers start: 0 outliers final: 0 residues processed: 1737 average time/residue: 0.2815 time to fit residues: 767.1373 Evaluate side-chains 1499 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1499 time to evaluate : 1.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 432 optimal weight: 0.7980 chunk 197 optimal weight: 5.9990 chunk 388 optimal weight: 2.9990 chunk 455 optimal weight: 1.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 2.9990 chunk 132 optimal weight: 0.5980 chunk 261 optimal weight: 0.9990 chunk 248 optimal weight: 0.7980 chunk 207 optimal weight: 0.7980 chunk 470 optimal weight: 10.0000 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 766 ASN A1896 GLN A2153 HIS B 200 GLN C 126 ASN E 115 ASN E 289 GLN E 408 GLN F 44 GLN F 240 HIS F 277 ASN ** G 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 422 GLN I 392 ASN J 49 GLN J 121 GLN J 275 GLN S 24 GLN T 47 GLN T 84 ASN U 108 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.122532 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.103143 restraints weight = 79249.796| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.106344 restraints weight = 38902.113| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.108434 restraints weight = 22619.557| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.109811 restraints weight = 14994.776| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 65)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.110735 restraints weight = 11091.748| |-----------------------------------------------------------------------------| r_work (final): 0.3427 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7212 moved from start: 0.1583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 44224 Z= 0.161 Angle : 0.606 11.006 60880 Z= 0.325 Chirality : 0.044 0.287 6937 Planarity : 0.005 0.082 6837 Dihedral : 21.496 171.720 8214 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.70 % Favored : 98.30 % Rotamer: Outliers : 1.88 % Allowed : 10.30 % Favored : 87.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.81 (0.12), residues: 4651 helix: 1.92 (0.11), residues: 2338 sheet: 0.85 (0.19), residues: 719 loop : 0.39 (0.15), residues: 1594 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG A 619 TYR 0.022 0.002 TYR C 160 PHE 0.021 0.002 PHE C 248 TRP 0.031 0.003 TRP A 689 HIS 0.010 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00322 / 0.16 (44216) covalent geometry : angle 0.60580 / 0.33 (60871) hydrogen bonds : bond 0.04867 / 3.23 ( 2157) hydrogen bonds : angle 4.07544 / 2.91 ( 5922) metal coordination : bond 0.00833 / 0.36 ( 8) metal coordination : angle 1.98989 / 0.98 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1630 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 1554 time to evaluate : 1.411 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 621 TYR cc_start: 0.7283 (p90) cc_final: 0.5892 (p90) REVERT: A 627 ASP cc_start: 0.7687 (t70) cc_final: 0.7400 (t70) REVERT: A 635 LYS cc_start: 0.8566 (tppt) cc_final: 0.7969 (tppt) REVERT: A 644 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6312 (mm-30) REVERT: A 654 ILE cc_start: 0.8584 (mt) cc_final: 0.8307 (pt) REVERT: A 678 VAL cc_start: 0.8781 (OUTLIER) cc_final: 0.8578 (p) REVERT: A 684 MET cc_start: 0.7557 (tpt) cc_final: 0.7216 (tpt) REVERT: A 733 GLN cc_start: 0.8225 (mm-40) cc_final: 0.7968 (mm-40) REVERT: A 766 ASN cc_start: 0.7957 (m110) cc_final: 0.7527 (p0) REVERT: A 769 ARG cc_start: 0.6286 (mmm160) cc_final: 0.5762 (mmm-85) REVERT: A 776 THR cc_start: 0.7557 (p) cc_final: 0.7038 (p) REVERT: A 779 GLN cc_start: 0.6853 (mt0) cc_final: 0.6452 (mp10) REVERT: A 788 LEU cc_start: 0.8146 (mt) cc_final: 0.7803 (mt) REVERT: A 789 MET cc_start: 0.7166 (mmt) cc_final: 0.6746 (mmp) REVERT: A 822 ASN cc_start: 0.8171 (t0) cc_final: 0.7749 (m-40) REVERT: A 823 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7511 (tm-30) REVERT: A 827 LYS cc_start: 0.8528 (mtpt) cc_final: 0.8116 (mtpt) REVERT: A 828 ARG cc_start: 0.8348 (ttp-110) cc_final: 0.8087 (ttp-110) REVERT: A 833 LEU cc_start: 0.7799 (mm) cc_final: 0.7375 (mm) REVERT: A 851 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7771 (mmtp) REVERT: A 852 LYS cc_start: 0.8541 (ptmt) cc_final: 0.8301 (ttmt) REVERT: A 860 ARG cc_start: 0.6610 (ptp-110) cc_final: 0.6331 (ptp-110) REVERT: A 871 ASP cc_start: 0.7494 (t0) cc_final: 0.7132 (t0) REVERT: A 899 LYS cc_start: 0.7795 (mtmt) cc_final: 0.7320 (mtmm) REVERT: A 939 GLN cc_start: 0.7725 (mm-40) cc_final: 0.7484 (mp10) REVERT: A 961 ASP cc_start: 0.7588 (m-30) cc_final: 0.7149 (m-30) REVERT: A 1890 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7516 (tp30) REVERT: A 1899 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6931 (mt-10) REVERT: A 1902 GLU cc_start: 0.7373 (tp30) cc_final: 0.6894 (tp30) REVERT: A 1909 GLU cc_start: 0.6935 (mt-10) cc_final: 0.6630 (tp30) REVERT: A 1920 THR cc_start: 0.7635 (m) cc_final: 0.7024 (p) REVERT: A 1921 GLU cc_start: 0.7212 (mp0) cc_final: 0.6898 (mm-30) REVERT: A 1923 LEU cc_start: 0.7711 (mt) cc_final: 0.7366 (mm) REVERT: A 1927 THR cc_start: 0.8075 (m) cc_final: 0.7566 (p) REVERT: A 1948 PHE cc_start: 0.7648 (t80) cc_final: 0.6846 (t80) REVERT: A 1953 GLU cc_start: 0.6527 (mm-30) cc_final: 0.6197 (mm-30) REVERT: A 1956 HIS cc_start: 0.7949 (t70) cc_final: 0.7734 (t-170) REVERT: A 1963 GLN cc_start: 0.8063 (tp40) cc_final: 0.7620 (tm-30) REVERT: A 1974 GLU cc_start: 0.6972 (mm-30) cc_final: 0.6745 (mm-30) REVERT: A 1977 ILE cc_start: 0.8153 (mt) cc_final: 0.7903 (mm) REVERT: A 2002 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7498 (mtm-85) REVERT: A 2038 ILE cc_start: 0.8003 (mt) cc_final: 0.7784 (tp) REVERT: A 2039 GLN cc_start: 0.7983 (tt0) cc_final: 0.7725 (tt0) REVERT: A 2041 ASP cc_start: 0.7300 (m-30) cc_final: 0.7091 (m-30) REVERT: A 2052 LEU cc_start: 0.8569 (mt) cc_final: 0.8248 (mt) REVERT: A 2099 GLN cc_start: 0.8156 (tp40) cc_final: 0.7890 (tm-30) REVERT: A 2101 LEU cc_start: 0.8384 (mt) cc_final: 0.8137 (mm) REVERT: A 2104 ARG cc_start: 0.7821 (ttp80) cc_final: 0.7612 (mmm-85) REVERT: A 2117 SER cc_start: 0.6208 (t) cc_final: 0.5618 (p) REVERT: A 2131 ASP cc_start: 0.8305 (p0) cc_final: 0.8003 (p0) REVERT: A 2145 ASP cc_start: 0.7845 (m-30) cc_final: 0.6701 (m-30) REVERT: A 2149 GLN cc_start: 0.7374 (mt0) cc_final: 0.7096 (mp10) REVERT: A 2168 SER cc_start: 0.7797 (m) cc_final: 0.7384 (t) REVERT: A 2173 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6951 (mm-30) REVERT: A 2186 LEU cc_start: 0.7637 (tp) cc_final: 0.7219 (tp) REVERT: B 133 MET cc_start: 0.5614 (mmt) cc_final: 0.5291 (mmt) REVERT: B 277 TRP cc_start: 0.7375 (m100) cc_final: 0.6704 (m100) REVERT: B 302 ARG cc_start: 0.6108 (OUTLIER) cc_final: 0.5842 (ttm110) REVERT: C 4 LEU cc_start: 0.7554 (tp) cc_final: 0.7322 (tp) REVERT: C 17 TYR cc_start: 0.6646 (m-80) cc_final: 0.6374 (m-80) REVERT: C 31 ARG cc_start: 0.7016 (mtt180) cc_final: 0.6734 (mtt90) REVERT: C 72 ARG cc_start: 0.6943 (ttt180) cc_final: 0.6584 (ttt180) REVERT: C 200 HIS cc_start: 0.8036 (t70) cc_final: 0.7783 (t70) REVERT: C 290 GLN cc_start: 0.7798 (mm-40) cc_final: 0.7562 (mm-40) REVERT: C 302 ILE cc_start: 0.8054 (mt) cc_final: 0.7827 (mt) REVERT: C 310 GLN cc_start: 0.8458 (mt0) cc_final: 0.8008 (mt0) REVERT: C 318 VAL cc_start: 0.8188 (t) cc_final: 0.7985 (m) REVERT: C 358 TYR cc_start: 0.7524 (t80) cc_final: 0.6851 (t80) REVERT: C 375 MET cc_start: 0.7226 (mtt) cc_final: 0.6943 (mtt) REVERT: D 25 GLN cc_start: 0.8388 (tp40) cc_final: 0.7824 (tp40) REVERT: D 29 ASN cc_start: 0.8251 (m-40) cc_final: 0.7873 (m-40) REVERT: D 101 TYR cc_start: 0.7462 (t80) cc_final: 0.7162 (t80) REVERT: E 17 SER cc_start: 0.8405 (m) cc_final: 0.7602 (t) REVERT: E 37 SER cc_start: 0.8156 (m) cc_final: 0.7814 (p) REVERT: E 43 GLU cc_start: 0.6499 (mp0) cc_final: 0.5897 (mp0) REVERT: E 47 GLU cc_start: 0.6873 (mt-10) cc_final: 0.6588 (mp0) REVERT: E 105 GLU cc_start: 0.7241 (mt-10) cc_final: 0.6953 (mt-10) REVERT: E 125 LYS cc_start: 0.7845 (mttt) cc_final: 0.7264 (mtmm) REVERT: E 127 THR cc_start: 0.7928 (m) cc_final: 0.7608 (p) REVERT: E 134 GLU cc_start: 0.7716 (tt0) cc_final: 0.6960 (tt0) REVERT: E 138 LEU cc_start: 0.7994 (tp) cc_final: 0.7728 (tt) REVERT: E 139 THR cc_start: 0.7764 (m) cc_final: 0.7426 (p) REVERT: E 158 ILE cc_start: 0.7252 (mt) cc_final: 0.7010 (mm) REVERT: E 168 LYS cc_start: 0.7800 (ttmt) cc_final: 0.7406 (mmmm) REVERT: E 177 PHE cc_start: 0.8181 (t80) cc_final: 0.7927 (t80) REVERT: E 180 LEU cc_start: 0.8157 (mt) cc_final: 0.7814 (mm) REVERT: E 184 ARG cc_start: 0.7526 (mtm-85) cc_final: 0.7301 (mtm-85) REVERT: E 189 ASP cc_start: 0.7447 (m-30) cc_final: 0.7138 (m-30) REVERT: E 190 VAL cc_start: 0.8196 (t) cc_final: 0.7809 (p) REVERT: E 205 ARG cc_start: 0.7310 (tpt-90) cc_final: 0.6949 (tpp80) REVERT: E 209 TYR cc_start: 0.7937 (m-80) cc_final: 0.7426 (m-80) REVERT: E 231 LYS cc_start: 0.8129 (mttp) cc_final: 0.7702 (mttp) REVERT: E 232 LYS cc_start: 0.8100 (tptt) cc_final: 0.7871 (tptt) REVERT: E 245 VAL cc_start: 0.7968 (t) cc_final: 0.7569 (m) REVERT: E 287 ILE cc_start: 0.7514 (mt) cc_final: 0.7267 (mm) REVERT: E 302 ASP cc_start: 0.5847 (t0) cc_final: 0.5249 (t0) REVERT: E 303 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6300 (mp0) REVERT: E 306 MET cc_start: 0.7571 (mmp) cc_final: 0.7068 (mmp) REVERT: E 371 MET cc_start: 0.8194 (mtt) cc_final: 0.7518 (mtt) REVERT: E 372 LYS cc_start: 0.8516 (mtpt) cc_final: 0.8292 (mtpt) REVERT: E 373 GLN cc_start: 0.8635 (mt0) cc_final: 0.8432 (mt0) REVERT: E 384 ILE cc_start: 0.8301 (mt) cc_final: 0.7791 (tt) REVERT: E 393 HIS cc_start: 0.8141 (t70) cc_final: 0.7818 (t70) REVERT: E 418 LYS cc_start: 0.7883 (ttmm) cc_final: 0.7650 (ttmm) REVERT: E 428 GLU cc_start: 0.7645 (pm20) cc_final: 0.7434 (pm20) REVERT: E 431 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6938 (mt-10) REVERT: E 439 ASP cc_start: 0.7056 (p0) cc_final: 0.6539 (p0) REVERT: E 445 LYS cc_start: 0.7618 (mmtp) cc_final: 0.7355 (mmtp) REVERT: F 18 ARG cc_start: 0.7984 (mmm-85) cc_final: 0.7336 (mtp85) REVERT: F 29 ARG cc_start: 0.7015 (mmm-85) cc_final: 0.6550 (mmt90) REVERT: F 38 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7598 (tp30) REVERT: F 46 MET cc_start: 0.6793 (mmm) cc_final: 0.6539 (tpp) REVERT: F 107 GLU cc_start: 0.6946 (mt-10) cc_final: 0.6582 (mt-10) REVERT: F 115 LYS cc_start: 0.7914 (mtmt) cc_final: 0.7500 (ptpt) REVERT: F 121 GLN cc_start: 0.8246 (mt0) cc_final: 0.7826 (mt0) REVERT: F 130 ARG cc_start: 0.7769 (ttm170) cc_final: 0.6994 (ttp80) REVERT: F 131 ILE cc_start: 0.8372 (mt) cc_final: 0.7978 (pt) REVERT: F 162 THR cc_start: 0.6763 (m) cc_final: 0.6187 (p) REVERT: F 168 MET cc_start: 0.6410 (mtp) cc_final: 0.6074 (mtm) REVERT: F 171 ILE cc_start: 0.8355 (mt) cc_final: 0.8117 (mm) REVERT: F 178 MET cc_start: 0.7486 (tpp) cc_final: 0.7198 (tpp) REVERT: F 184 LYS cc_start: 0.8112 (mmtm) cc_final: 0.7844 (mmtm) REVERT: F 188 GLN cc_start: 0.7273 (mt0) cc_final: 0.6765 (pt0) REVERT: F 207 ARG cc_start: 0.6773 (mtp85) cc_final: 0.6193 (ttm-80) REVERT: F 216 ASP cc_start: 0.6989 (m-30) cc_final: 0.6536 (m-30) REVERT: F 246 GLU cc_start: 0.7304 (mt-10) cc_final: 0.7024 (mt-10) REVERT: F 258 LEU cc_start: 0.7979 (mt) cc_final: 0.7517 (mt) REVERT: F 267 GLU cc_start: 0.7301 (mt-10) cc_final: 0.6750 (mt-10) REVERT: F 276 ILE cc_start: 0.7851 (mt) cc_final: 0.7571 (mt) REVERT: F 279 LYS cc_start: 0.7845 (tppp) cc_final: 0.7553 (tptp) REVERT: F 286 GLU cc_start: 0.6608 (mt-10) cc_final: 0.6389 (mt-10) REVERT: F 325 ILE cc_start: 0.8212 (mt) cc_final: 0.8012 (mm) REVERT: F 330 ARG cc_start: 0.7313 (mmt-90) cc_final: 0.6950 (mmm-85) REVERT: F 341 GLN cc_start: 0.7687 (mm-40) cc_final: 0.7007 (mt0) REVERT: F 382 MET cc_start: 0.7328 (ttm) cc_final: 0.7120 (mtm) REVERT: F 388 THR cc_start: 0.7953 (m) cc_final: 0.7746 (p) REVERT: F 389 VAL cc_start: 0.7576 (t) cc_final: 0.7210 (p) REVERT: F 391 THR cc_start: 0.8001 (m) cc_final: 0.7561 (p) REVERT: F 392 ARG cc_start: 0.7758 (ttp-110) cc_final: 0.7221 (ttp-110) REVERT: F 420 GLU cc_start: 0.7360 (tt0) cc_final: 0.7139 (tt0) REVERT: F 434 LEU cc_start: 0.7548 (mp) cc_final: 0.7186 (mp) REVERT: F 435 ASP cc_start: 0.7416 (p0) cc_final: 0.6766 (p0) REVERT: F 437 SER cc_start: 0.8192 (m) cc_final: 0.7886 (p) REVERT: F 444 LYS cc_start: 0.7883 (mmtp) cc_final: 0.7619 (mttm) REVERT: G 57 LYS cc_start: 0.8084 (mttt) cc_final: 0.7809 (mmtp) REVERT: G 60 LYS cc_start: 0.7815 (ptmt) cc_final: 0.7264 (ptmt) REVERT: G 61 MET cc_start: 0.7954 (mmm) cc_final: 0.7608 (mmm) REVERT: G 79 LEU cc_start: 0.7998 (mt) cc_final: 0.7626 (mt) REVERT: G 89 SER cc_start: 0.7915 (m) cc_final: 0.7665 (p) REVERT: G 107 LYS cc_start: 0.7986 (pttt) cc_final: 0.7596 (pttt) REVERT: G 110 GLU cc_start: 0.7296 (tp30) cc_final: 0.6953 (tp30) REVERT: G 114 GLU cc_start: 0.7273 (mt-10) cc_final: 0.6895 (mt-10) REVERT: G 124 ILE cc_start: 0.8428 (mt) cc_final: 0.8145 (mm) REVERT: G 126 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6649 (mt-10) REVERT: G 128 LYS cc_start: 0.7951 (tttt) cc_final: 0.7407 (tttm) REVERT: G 147 MET cc_start: 0.4270 (mmm) cc_final: 0.4015 (mmm) REVERT: G 159 ILE cc_start: 0.7457 (pt) cc_final: 0.7255 (pt) REVERT: G 161 LEU cc_start: 0.7901 (mt) cc_final: 0.7654 (mp) REVERT: G 173 ASP cc_start: 0.7061 (t0) cc_final: 0.6807 (p0) REVERT: G 176 ILE cc_start: 0.8184 (tp) cc_final: 0.7963 (tp) REVERT: G 186 GLU cc_start: 0.6822 (mt-10) cc_final: 0.6397 (mt-10) REVERT: G 189 ASP cc_start: 0.7948 (m-30) cc_final: 0.7586 (m-30) REVERT: G 194 GLU cc_start: 0.6643 (tp30) cc_final: 0.6079 (tp30) REVERT: G 203 GLN cc_start: 0.7397 (pt0) cc_final: 0.7193 (pt0) REVERT: G 206 CYS cc_start: 0.8503 (t) cc_final: 0.7852 (p) REVERT: G 212 GLU cc_start: 0.7653 (mm-30) cc_final: 0.7309 (mm-30) REVERT: G 219 GLU cc_start: 0.6793 (tp30) cc_final: 0.6128 (tp30) REVERT: G 225 LYS cc_start: 0.8259 (mmpt) cc_final: 0.7939 (mmpt) REVERT: G 232 LYS cc_start: 0.8428 (mttt) cc_final: 0.7822 (mtmm) REVERT: G 244 ASP cc_start: 0.7503 (m-30) cc_final: 0.6737 (m-30) REVERT: G 254 GLN cc_start: 0.7753 (mm-40) cc_final: 0.7431 (mm-40) REVERT: G 265 LYS cc_start: 0.7712 (ttpt) cc_final: 0.7326 (ttpp) REVERT: G 281 LYS cc_start: 0.8080 (mtpp) cc_final: 0.7630 (mmmm) REVERT: G 295 VAL cc_start: 0.8186 (t) cc_final: 0.7784 (m) REVERT: G 302 ASP cc_start: 0.7556 (t0) cc_final: 0.7157 (t0) REVERT: G 323 ILE cc_start: 0.8139 (mt) cc_final: 0.7795 (mt) REVERT: G 346 SER cc_start: 0.7954 (m) cc_final: 0.7595 (p) REVERT: G 356 ASP cc_start: 0.6846 (t0) cc_final: 0.6534 (t0) REVERT: G 357 ARG cc_start: 0.7621 (mtt90) cc_final: 0.7390 (mtt90) REVERT: G 370 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7050 (mt-10) REVERT: G 372 LYS cc_start: 0.8116 (ttmt) cc_final: 0.7817 (ttpp) REVERT: G 374 ILE cc_start: 0.8017 (mt) cc_final: 0.7770 (mt) REVERT: G 378 ARG cc_start: 0.7731 (mmm160) cc_final: 0.7353 (mmm160) REVERT: G 381 THR cc_start: 0.8142 (m) cc_final: 0.7761 (p) REVERT: G 382 GLU cc_start: 0.7115 (mt-10) cc_final: 0.6776 (mt-10) REVERT: G 384 ILE cc_start: 0.8401 (mt) cc_final: 0.7866 (pt) REVERT: G 408 GLN cc_start: 0.7580 (mt0) cc_final: 0.7303 (mt0) REVERT: G 415 LEU cc_start: 0.7897 (mt) cc_final: 0.7628 (mt) REVERT: G 432 GLU cc_start: 0.7089 (tt0) cc_final: 0.6789 (tt0) REVERT: G 439 ASP cc_start: 0.7446 (p0) cc_final: 0.7218 (p0) REVERT: G 441 LYS cc_start: 0.8245 (mttt) cc_final: 0.7975 (mttp) REVERT: G 445 LYS cc_start: 0.8014 (mttm) cc_final: 0.7699 (mttm) REVERT: H 38 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7457 (mm-30) REVERT: H 46 MET cc_start: 0.7236 (mtp) cc_final: 0.6815 (mtp) REVERT: H 53 ARG cc_start: 0.7818 (mtp180) cc_final: 0.7396 (mtp180) REVERT: H 90 MET cc_start: 0.7633 (mtm) cc_final: 0.7328 (ttm) REVERT: H 98 THR cc_start: 0.7964 (m) cc_final: 0.7587 (p) REVERT: H 113 MET cc_start: 0.6946 (ptt) cc_final: 0.6635 (ptp) REVERT: H 130 ARG cc_start: 0.7676 (ttp80) cc_final: 0.7258 (ttp80) REVERT: H 132 LYS cc_start: 0.7742 (ttmm) cc_final: 0.7523 (ttmm) REVERT: H 133 GLU cc_start: 0.7216 (tt0) cc_final: 0.6722 (tt0) REVERT: H 134 GLU cc_start: 0.6745 (OUTLIER) cc_final: 0.6525 (tp30) REVERT: H 135 THR cc_start: 0.8058 (m) cc_final: 0.7721 (m) REVERT: H 141 GLU cc_start: 0.7739 (tt0) cc_final: 0.7208 (tt0) REVERT: H 160 LYS cc_start: 0.8106 (mttt) cc_final: 0.7807 (mttt) REVERT: H 167 GLU cc_start: 0.7367 (mt-10) cc_final: 0.7035 (mp0) REVERT: H 171 ILE cc_start: 0.8378 (tt) cc_final: 0.8142 (tp) REVERT: H 177 LYS cc_start: 0.8073 (ptpt) cc_final: 0.7674 (ptpt) REVERT: H 188 GLN cc_start: 0.7411 (pm20) cc_final: 0.6818 (pt0) REVERT: H 197 LYS cc_start: 0.8610 (mtpt) cc_final: 0.8180 (ttmm) REVERT: H 204 LYS cc_start: 0.7919 (mtpt) cc_final: 0.7554 (mtpp) REVERT: H 216 ASP cc_start: 0.6791 (OUTLIER) cc_final: 0.6348 (t0) REVERT: H 237 GLU cc_start: 0.7289 (tt0) cc_final: 0.6430 (tt0) REVERT: H 246 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7124 (mt-10) REVERT: H 274 GLU cc_start: 0.7367 (mt-10) cc_final: 0.7070 (mt-10) REVERT: H 275 GLN cc_start: 0.7485 (mm110) cc_final: 0.7245 (mm110) REVERT: H 277 ASN cc_start: 0.7726 (m-40) cc_final: 0.7282 (m-40) REVERT: H 282 GLU cc_start: 0.7020 (tt0) cc_final: 0.6759 (tt0) REVERT: H 290 GLU cc_start: 0.7522 (tt0) cc_final: 0.6993 (tt0) REVERT: H 314 ARG cc_start: 0.6540 (mmt180) cc_final: 0.6047 (tpp-160) REVERT: H 317 GLU cc_start: 0.6825 (mt-10) cc_final: 0.5752 (mt-10) REVERT: H 332 ILE cc_start: 0.8401 (mt) cc_final: 0.8046 (tt) REVERT: H 342 SER cc_start: 0.7338 (m) cc_final: 0.6770 (t) REVERT: H 349 ASP cc_start: 0.8041 (p0) cc_final: 0.7437 (p0) REVERT: H 352 ASP cc_start: 0.7230 (m-30) cc_final: 0.6779 (m-30) REVERT: H 369 GLN cc_start: 0.7798 (tp-100) cc_final: 0.7223 (tt0) REVERT: H 380 VAL cc_start: 0.8480 (t) cc_final: 0.8139 (m) REVERT: H 384 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7445 (mm-30) REVERT: H 385 ASP cc_start: 0.7904 (m-30) cc_final: 0.7532 (m-30) REVERT: H 404 GLN cc_start: 0.7414 (mt0) cc_final: 0.7024 (mt0) REVERT: H 416 ARG cc_start: 0.7596 (ptt90) cc_final: 0.7269 (ptt-90) REVERT: H 441 GLN cc_start: 0.7738 (mt0) cc_final: 0.7293 (mt0) REVERT: H 445 GLU cc_start: 0.7320 (mt-10) cc_final: 0.7071 (mt-10) REVERT: I 17 SER cc_start: 0.8271 (m) cc_final: 0.7473 (t) REVERT: I 21 VAL cc_start: 0.7810 (t) cc_final: 0.7482 (m) REVERT: I 26 LEU cc_start: 0.8363 (mt) cc_final: 0.7902 (mt) REVERT: I 33 LYS cc_start: 0.7965 (mttt) cc_final: 0.7688 (mttm) REVERT: I 44 ASN cc_start: 0.7731 (t0) cc_final: 0.7514 (t0) REVERT: I 54 GLU cc_start: 0.7419 (mm-30) cc_final: 0.7079 (mm-30) REVERT: I 76 LYS cc_start: 0.7415 (mtmm) cc_final: 0.7174 (mtmt) REVERT: I 79 LEU cc_start: 0.8608 (mt) cc_final: 0.8305 (mm) REVERT: I 89 SER cc_start: 0.8192 (m) cc_final: 0.7882 (t) REVERT: I 90 LYS cc_start: 0.8131 (pttt) cc_final: 0.7909 (pttt) REVERT: I 114 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6768 (mt-10) REVERT: I 118 ARG cc_start: 0.6706 (mtt90) cc_final: 0.6215 (mtt90) REVERT: I 138 LEU cc_start: 0.8490 (tp) cc_final: 0.8117 (tp) REVERT: I 142 GLU cc_start: 0.6767 (tm-30) cc_final: 0.6381 (tm-30) REVERT: I 154 ILE cc_start: 0.8250 (mt) cc_final: 0.8035 (mm) REVERT: I 157 VAL cc_start: 0.8708 (t) cc_final: 0.8426 (m) REVERT: I 165 LYS cc_start: 0.7958 (mttm) cc_final: 0.7417 (mmmm) REVERT: I 167 THR cc_start: 0.7615 (m) cc_final: 0.7178 (p) REVERT: I 168 LYS cc_start: 0.7792 (tttp) cc_final: 0.7491 (mtpp) REVERT: I 176 ILE cc_start: 0.8235 (mt) cc_final: 0.7916 (mm) REVERT: I 182 LYS cc_start: 0.7974 (mttm) cc_final: 0.7622 (ttmm) REVERT: I 183 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6872 (mm-30) REVERT: I 189 ASP cc_start: 0.7429 (m-30) cc_final: 0.7175 (m-30) REVERT: I 205 ARG cc_start: 0.7344 (ttt90) cc_final: 0.6971 (ttm-80) REVERT: I 212 GLU cc_start: 0.7263 (pt0) cc_final: 0.6977 (pt0) REVERT: I 215 LEU cc_start: 0.8264 (tp) cc_final: 0.7997 (mt) REVERT: I 225 LYS cc_start: 0.8200 (mtpt) cc_final: 0.7874 (mtpt) REVERT: I 231 LYS cc_start: 0.8258 (mttt) cc_final: 0.7974 (mmmt) REVERT: I 232 LYS cc_start: 0.7919 (tttp) cc_final: 0.7499 (tppt) REVERT: I 258 SER cc_start: 0.8551 (m) cc_final: 0.8312 (p) REVERT: I 260 MET cc_start: 0.7111 (mtp) cc_final: 0.6838 (mtp) REVERT: I 267 LYS cc_start: 0.8107 (ttpp) cc_final: 0.7845 (ttpp) REVERT: I 278 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7159 (mm-30) REVERT: I 279 ILE cc_start: 0.8128 (mt) cc_final: 0.7730 (mm) REVERT: I 302 ASP cc_start: 0.7040 (t0) cc_final: 0.6417 (t0) REVERT: I 303 GLU cc_start: 0.7373 (mm-30) cc_final: 0.6795 (mm-30) REVERT: I 362 ARG cc_start: 0.7457 (ttp80) cc_final: 0.7238 (ttp80) REVERT: I 399 THR cc_start: 0.8150 (m) cc_final: 0.7869 (p) REVERT: I 400 LYS cc_start: 0.8149 (mtpp) cc_final: 0.7389 (mmtp) REVERT: I 405 TYR cc_start: 0.7764 (t80) cc_final: 0.7392 (t80) REVERT: I 427 LYS cc_start: 0.8617 (tttt) cc_final: 0.8127 (ttmt) REVERT: I 432 GLU cc_start: 0.7570 (tt0) cc_final: 0.7249 (tp30) REVERT: I 435 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7117 (mm-30) REVERT: J 38 GLU cc_start: 0.7463 (mm-30) cc_final: 0.7158 (mm-30) REVERT: J 40 ARG cc_start: 0.7366 (mtt90) cc_final: 0.7011 (mtt90) REVERT: J 83 LYS cc_start: 0.8010 (mtmm) cc_final: 0.7446 (mtmm) REVERT: J 88 MET cc_start: 0.7480 (mmp) cc_final: 0.7124 (mmm) REVERT: J 113 MET cc_start: 0.8440 (ptt) cc_final: 0.7950 (ptp) REVERT: J 121 GLN cc_start: 0.7547 (mt0) cc_final: 0.7191 (mt0) REVERT: J 125 ARG cc_start: 0.7281 (mtt180) cc_final: 0.7054 (mtt-85) REVERT: J 133 GLU cc_start: 0.7280 (pt0) cc_final: 0.6885 (pt0) REVERT: J 144 GLU cc_start: 0.7600 (tt0) cc_final: 0.7174 (tt0) REVERT: J 164 LYS cc_start: 0.8370 (pttt) cc_final: 0.7839 (ttpp) REVERT: J 169 GLU cc_start: 0.7459 (tt0) cc_final: 0.6919 (tt0) REVERT: J 183 THR cc_start: 0.8110 (m) cc_final: 0.7744 (p) REVERT: J 231 GLU cc_start: 0.6399 (mm-30) cc_final: 0.6091 (mm-30) REVERT: J 233 GLN cc_start: 0.7928 (tt0) cc_final: 0.7610 (tt0) REVERT: J 234 LYS cc_start: 0.7659 (mtpt) cc_final: 0.7181 (mtmp) REVERT: J 236 LYS cc_start: 0.7642 (mtpt) cc_final: 0.7405 (mtpt) REVERT: J 252 SER cc_start: 0.7988 (p) cc_final: 0.7734 (m) REVERT: J 255 GLN cc_start: 0.8178 (mm110) cc_final: 0.7930 (mm110) REVERT: J 260 LEU cc_start: 0.7756 (mt) cc_final: 0.7550 (mt) REVERT: J 261 PHE cc_start: 0.7835 (m-80) cc_final: 0.7432 (m-10) REVERT: J 269 LYS cc_start: 0.7960 (mmtp) cc_final: 0.7670 (mmtp) REVERT: J 279 LYS cc_start: 0.8230 (tppt) cc_final: 0.7459 (mmmm) REVERT: J 288 LYS cc_start: 0.8371 (mttm) cc_final: 0.7920 (mtmm) REVERT: J 303 MET cc_start: 0.7241 (mmp) cc_final: 0.6290 (mmm) REVERT: J 336 ARG cc_start: 0.7927 (mtp180) cc_final: 0.7306 (mtm180) REVERT: J 361 PRO cc_start: 0.7926 (Cg_exo) cc_final: 0.7581 (Cg_endo) REVERT: J 369 GLN cc_start: 0.7773 (tp-100) cc_final: 0.7539 (tp40) REVERT: J 393 ILE cc_start: 0.8065 (mt) cc_final: 0.7818 (mm) REVERT: J 396 GLU cc_start: 0.7123 (mt-10) cc_final: 0.6884 (mt-10) REVERT: J 400 ARG cc_start: 0.7055 (mtm-85) cc_final: 0.6651 (mtp180) REVERT: J 404 GLN cc_start: 0.7858 (mt0) cc_final: 0.7388 (mt0) REVERT: J 415 LYS cc_start: 0.8279 (tptt) cc_final: 0.8056 (tptp) REVERT: J 416 ARG cc_start: 0.7704 (ptt90) cc_final: 0.7062 (ptt-90) REVERT: J 417 LYS cc_start: 0.8252 (mmtm) cc_final: 0.8048 (mmtm) REVERT: J 420 GLU cc_start: 0.7417 (tt0) cc_final: 0.6817 (tt0) REVERT: J 422 GLN cc_start: 0.7758 (mm-40) cc_final: 0.7217 (mp10) REVERT: J 425 ASP cc_start: 0.7673 (m-30) cc_final: 0.7389 (m-30) REVERT: J 426 ILE cc_start: 0.8390 (mt) cc_final: 0.8163 (mm) REVERT: J 427 LYS cc_start: 0.7807 (mttm) cc_final: 0.7511 (mmmm) REVERT: J 444 LYS cc_start: 0.7963 (mmmm) cc_final: 0.7586 (mmmm) REVERT: J 446 TYR cc_start: 0.6827 (m-80) cc_final: 0.6518 (m-80) REVERT: J 447 GLN cc_start: 0.7395 (pt0) cc_final: 0.7106 (pt0) REVERT: Q 36 LYS cc_start: 0.8468 (mmtp) cc_final: 0.8169 (mmtp) REVERT: Q 42 ARG cc_start: 0.6224 (mtp-110) cc_final: 0.5599 (mtp-110) REVERT: Q 56 GLU cc_start: 0.7311 (tt0) cc_final: 0.6650 (mt-10) REVERT: Q 84 GLN cc_start: 0.7739 (tp40) cc_final: 0.7522 (tm-30) REVERT: Q 91 GLU cc_start: 0.7921 (tt0) cc_final: 0.7645 (tt0) REVERT: R 45 LEU cc_start: 0.8288 (tp) cc_final: 0.8077 (tp) REVERT: R 56 SER cc_start: 0.7844 (t) cc_final: 0.7480 (p) REVERT: R 62 MET cc_start: 0.6476 (mmm) cc_final: 0.6143 (mmm) REVERT: R 79 ARG cc_start: 0.7453 (mtm-85) cc_final: 0.7083 (ttm-80) REVERT: R 84 ASN cc_start: 0.8659 (m-40) cc_final: 0.8034 (m-40) REVERT: R 90 THR cc_start: 0.8451 (p) cc_final: 0.8140 (t) REVERT: R 100 LEU cc_start: 0.8583 (mt) cc_final: 0.8236 (mt) REVERT: R 109 HIS cc_start: 0.8102 (m-70) cc_final: 0.7506 (m90) REVERT: R 113 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7347 (mm-30) REVERT: S 54 VAL cc_start: 0.8860 (t) cc_final: 0.8587 (m) REVERT: S 95 LYS cc_start: 0.8428 (ttmt) cc_final: 0.8133 (ttmt) REVERT: T 43 LYS cc_start: 0.8756 (mttt) cc_final: 0.8389 (mttp) REVERT: T 45 LEU cc_start: 0.8537 (tp) cc_final: 0.8320 (tp) REVERT: T 47 GLN cc_start: 0.7666 (mt0) cc_final: 0.7291 (mt0) REVERT: T 59 MET cc_start: 0.8260 (tpp) cc_final: 0.7850 (tpp) REVERT: T 70 PHE cc_start: 0.8312 (t80) cc_final: 0.8090 (t80) REVERT: T 76 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7395 (mm-30) REVERT: T 79 ARG cc_start: 0.7852 (mtm110) cc_final: 0.7544 (mtm110) REVERT: T 95 GLN cc_start: 0.8734 (tt0) cc_final: 0.8452 (tt0) REVERT: T 96 THR cc_start: 0.8689 (m) cc_final: 0.8279 (p) REVERT: T 108 LYS cc_start: 0.7714 (mtmm) cc_final: 0.7291 (mtmm) REVERT: T 120 LYS cc_start: 0.8104 (tttp) cc_final: 0.7778 (ttmm) REVERT: U 124 ILE cc_start: 0.8412 (mt) cc_final: 0.8168 (mm) REVERT: U 126 LEU cc_start: 0.8128 (tp) cc_final: 0.7896 (tp) REVERT: U 129 ARG cc_start: 0.7294 (mmm-85) cc_final: 0.7089 (mmm-85) REVERT: U 131 ARG cc_start: 0.7946 (ttm170) cc_final: 0.7602 (mtp85) REVERT: V 31 LYS cc_start: 0.7558 (mtmm) cc_final: 0.7143 (mtmm) REVERT: W 41 TYR cc_start: 0.7773 (m-80) cc_final: 0.7276 (m-10) REVERT: W 70 LEU cc_start: 0.9180 (tp) cc_final: 0.8901 (tp) REVERT: W 74 ILE cc_start: 0.8638 (mt) cc_final: 0.8396 (mp) REVERT: W 96 SER cc_start: 0.7964 (p) cc_final: 0.7674 (m) REVERT: W 100 LEU cc_start: 0.7748 (mp) cc_final: 0.7506 (mm) REVERT: W 128 ARG cc_start: 0.8348 (mtp180) cc_final: 0.8064 (mtp-110) REVERT: X 30 THR cc_start: 0.8431 (OUTLIER) cc_final: 0.7873 (p) REVERT: X 58 LEU cc_start: 0.8203 (tp) cc_final: 0.7990 (tp) REVERT: X 66 ILE cc_start: 0.8718 (mt) cc_final: 0.8489 (mm) REVERT: X 77 LYS cc_start: 0.8509 (mtmm) cc_final: 0.8163 (mtmm) REVERT: X 84 MET cc_start: 0.7957 (tpt) cc_final: 0.7643 (tpp) REVERT: X 85 ASP cc_start: 0.7916 (m-30) cc_final: 0.7685 (m-30) REVERT: X 88 TYR cc_start: 0.8122 (m-10) cc_final: 0.7747 (m-80) outliers start: 76 outliers final: 44 residues processed: 1569 average time/residue: 0.2741 time to fit residues: 674.0965 Evaluate side-chains 1510 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 1461 time to evaluate : 1.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 678 VAL Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 302 ARG Chi-restraints excluded: chain C residue 226 LYS Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain H residue 134 GLU Chi-restraints excluded: chain H residue 195 ILE Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 253 ARG Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 385 ASN Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 434 SER Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 246 GLU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 350 optimal weight: 5.9990 chunk 447 optimal weight: 1.9990 chunk 116 optimal weight: 0.5980 chunk 449 optimal weight: 5.9990 chunk 263 optimal weight: 1.9990 chunk 289 optimal weight: 3.9990 chunk 285 optimal weight: 0.8980 chunk 443 optimal weight: 4.9990 chunk 317 optimal weight: 0.9980 chunk 99 optimal weight: 3.9990 chunk 20 optimal weight: 4.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 902 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2003 GLN A2153 HIS A2181 ASN ** C 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 241 HIS E 247 ASN ** E 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 408 GLN ** E 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 GLN F 245 HIS G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 392 ASN I 414 ASN J 275 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 108 ASN W 108 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.120709 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.101072 restraints weight = 78986.506| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.104242 restraints weight = 39061.635| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.106345 restraints weight = 22881.448| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.107716 restraints weight = 15240.535| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3417 r_free = 0.3417 target = 0.108670 restraints weight = 11333.562| |-----------------------------------------------------------------------------| r_work (final): 0.3403 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7246 moved from start: 0.2113 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 44224 Z= 0.202 Angle : 0.615 8.606 60880 Z= 0.329 Chirality : 0.044 0.305 6937 Planarity : 0.005 0.070 6837 Dihedral : 21.535 171.993 8214 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 2.37 % Allowed : 12.95 % Favored : 84.68 % 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: 1.61 (0.12), residues: 4651 helix: 1.82 (0.11), residues: 2340 sheet: 0.67 (0.19), residues: 700 loop : 0.27 (0.15), residues: 1611 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG G 123 TYR 0.025 0.002 TYR A 621 PHE 0.029 0.002 PHE C 394 TRP 0.038 0.003 TRP A 689 HIS 0.013 0.001 HIS S 82 Details of bonding type rmsd/Z covalent geometry : bond 0.00407 / 0.20 (44216) covalent geometry : angle 0.61459 / 0.33 (60871) hydrogen bonds : bond 0.04825 / 3.19 ( 2157) hydrogen bonds : angle 4.03373 / 2.89 ( 5922) metal coordination : bond 0.01487 / 0.64 ( 8) metal coordination : angle 2.01571 / 0.90 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1608 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1512 time to evaluate : 0.924 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: 0.6372 (ptp-170) cc_final: 0.5946 (ptp-170) REVERT: A 627 ASP cc_start: 0.7681 (t70) cc_final: 0.7381 (t70) REVERT: A 654 ILE cc_start: 0.8560 (mt) cc_final: 0.8264 (pt) REVERT: A 684 MET cc_start: 0.7518 (tpt) cc_final: 0.7239 (tpt) REVERT: A 686 LEU cc_start: 0.8271 (mt) cc_final: 0.8028 (mt) REVERT: A 688 ARG cc_start: 0.8320 (ttt180) cc_final: 0.7928 (tmt170) REVERT: A 733 GLN cc_start: 0.8393 (mm-40) cc_final: 0.8181 (mm-40) REVERT: A 736 ARG cc_start: 0.6105 (ttm110) cc_final: 0.5763 (ttm110) REVERT: A 742 TYR cc_start: 0.6499 (OUTLIER) cc_final: 0.5965 (m-10) REVERT: A 766 ASN cc_start: 0.7967 (m110) cc_final: 0.7440 (p0) REVERT: A 788 LEU cc_start: 0.8182 (mt) cc_final: 0.7849 (mt) REVERT: A 789 MET cc_start: 0.7255 (mmt) cc_final: 0.6826 (mmp) REVERT: A 822 ASN cc_start: 0.8060 (t0) cc_final: 0.7783 (m-40) REVERT: A 823 GLU cc_start: 0.7792 (tm-30) cc_final: 0.7479 (tm-30) REVERT: A 827 LYS cc_start: 0.8474 (mtpt) cc_final: 0.8016 (mtpt) REVERT: A 828 ARG cc_start: 0.8356 (ttp-110) cc_final: 0.8076 (mtm110) REVERT: A 833 LEU cc_start: 0.7875 (mm) cc_final: 0.7479 (mm) REVERT: A 851 LYS cc_start: 0.8164 (mmtp) cc_final: 0.7788 (mmtp) REVERT: A 860 ARG cc_start: 0.6595 (ptp-110) cc_final: 0.6299 (ptp-110) REVERT: A 871 ASP cc_start: 0.7540 (t0) cc_final: 0.7133 (t0) REVERT: A 899 LYS cc_start: 0.7861 (mtmt) cc_final: 0.7328 (mtmm) REVERT: A 939 GLN cc_start: 0.7726 (mm-40) cc_final: 0.7480 (mp10) REVERT: A 961 ASP cc_start: 0.7616 (m-30) cc_final: 0.7172 (m-30) REVERT: A 1890 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7436 (tp30) REVERT: A 1894 LYS cc_start: 0.8225 (mmmm) cc_final: 0.7863 (mtpp) REVERT: A 1899 GLU cc_start: 0.7209 (mt-10) cc_final: 0.6950 (mt-10) REVERT: A 1902 GLU cc_start: 0.7397 (tp30) cc_final: 0.6922 (tp30) REVERT: A 1909 GLU cc_start: 0.6956 (mt-10) cc_final: 0.6571 (tp30) REVERT: A 1920 THR cc_start: 0.7706 (m) cc_final: 0.7069 (p) REVERT: A 1921 GLU cc_start: 0.7269 (mp0) cc_final: 0.6906 (mm-30) REVERT: A 1948 PHE cc_start: 0.7661 (t80) cc_final: 0.7010 (t80) REVERT: A 1952 THR cc_start: 0.7834 (p) cc_final: 0.7329 (p) REVERT: A 1953 GLU cc_start: 0.6555 (mm-30) cc_final: 0.6238 (mm-30) REVERT: A 1963 GLN cc_start: 0.8067 (tp40) cc_final: 0.7620 (tm-30) REVERT: A 1974 GLU cc_start: 0.6946 (mm-30) cc_final: 0.6724 (mm-30) REVERT: A 1977 ILE cc_start: 0.8198 (mt) cc_final: 0.7892 (mm) REVERT: A 2029 ARG cc_start: 0.7438 (mmm-85) cc_final: 0.6970 (mtp180) REVERT: A 2038 ILE cc_start: 0.7945 (mt) cc_final: 0.7730 (tp) REVERT: A 2041 ASP cc_start: 0.7369 (m-30) cc_final: 0.7095 (m-30) REVERT: A 2052 LEU cc_start: 0.8587 (mt) cc_final: 0.8324 (mt) REVERT: A 2101 LEU cc_start: 0.8394 (mt) cc_final: 0.8142 (mm) REVERT: A 2102 MET cc_start: 0.6809 (mmt) cc_final: 0.6565 (mmt) REVERT: A 2131 ASP cc_start: 0.8108 (p0) cc_final: 0.7752 (p0) REVERT: A 2145 ASP cc_start: 0.7852 (m-30) cc_final: 0.7591 (m-30) REVERT: A 2168 SER cc_start: 0.7779 (m) cc_final: 0.7411 (t) REVERT: B 133 MET cc_start: 0.5631 (mmt) cc_final: 0.5279 (mmt) REVERT: B 277 TRP cc_start: 0.7389 (m100) cc_final: 0.6526 (m100) REVERT: C 31 ARG cc_start: 0.7090 (mtt180) cc_final: 0.6735 (mtt90) REVERT: C 72 ARG cc_start: 0.6993 (ttt180) cc_final: 0.6596 (ttt180) REVERT: C 164 LYS cc_start: 0.7073 (tppp) cc_final: 0.6193 (ttmm) REVERT: C 194 HIS cc_start: 0.7420 (t70) cc_final: 0.7140 (t70) REVERT: C 196 MET cc_start: 0.6428 (mmm) cc_final: 0.6123 (mmm) REVERT: C 286 ASP cc_start: 0.7705 (m-30) cc_final: 0.7499 (t0) REVERT: C 290 GLN cc_start: 0.7802 (mm-40) cc_final: 0.7595 (mm-40) REVERT: C 310 GLN cc_start: 0.8436 (mt0) cc_final: 0.7992 (mt0) REVERT: C 332 ARG cc_start: 0.7769 (tpt-90) cc_final: 0.7451 (tpt-90) REVERT: C 358 TYR cc_start: 0.7504 (t80) cc_final: 0.6898 (t80) REVERT: C 382 TYR cc_start: 0.5373 (t80) cc_final: 0.5072 (t80) REVERT: D 25 GLN cc_start: 0.8401 (tp40) cc_final: 0.7780 (tp40) REVERT: D 29 ASN cc_start: 0.8287 (m-40) cc_final: 0.7900 (m-40) REVERT: D 101 TYR cc_start: 0.7618 (t80) cc_final: 0.7259 (t80) REVERT: E 17 SER cc_start: 0.8426 (m) cc_final: 0.7834 (p) REVERT: E 37 SER cc_start: 0.8120 (m) cc_final: 0.7766 (p) REVERT: E 43 GLU cc_start: 0.6484 (mp0) cc_final: 0.5903 (mp0) REVERT: E 44 ASN cc_start: 0.7677 (t0) cc_final: 0.7094 (m110) REVERT: E 47 GLU cc_start: 0.6890 (mt-10) cc_final: 0.6490 (mp0) REVERT: E 105 GLU cc_start: 0.7392 (mt-10) cc_final: 0.6956 (mt-10) REVERT: E 114 GLU cc_start: 0.7232 (mt-10) cc_final: 0.6788 (mm-30) REVERT: E 122 LEU cc_start: 0.8428 (tp) cc_final: 0.8014 (tp) REVERT: E 123 ARG cc_start: 0.7574 (mtp85) cc_final: 0.7317 (mtp85) REVERT: E 125 LYS cc_start: 0.7929 (mttt) cc_final: 0.7322 (mtmm) REVERT: E 126 GLU cc_start: 0.7024 (tt0) cc_final: 0.6659 (tt0) REVERT: E 127 THR cc_start: 0.8051 (m) cc_final: 0.7482 (p) REVERT: E 134 GLU cc_start: 0.7767 (tt0) cc_final: 0.7347 (tt0) REVERT: E 168 LYS cc_start: 0.7721 (ttmt) cc_final: 0.7390 (mmmm) REVERT: E 177 PHE cc_start: 0.8212 (t80) cc_final: 0.7847 (t80) REVERT: E 180 LEU cc_start: 0.8218 (mt) cc_final: 0.7868 (mm) REVERT: E 182 LYS cc_start: 0.7415 (mmmt) cc_final: 0.7187 (mptt) REVERT: E 184 ARG cc_start: 0.7537 (mtm-85) cc_final: 0.7278 (mtm-85) REVERT: E 189 ASP cc_start: 0.7400 (m-30) cc_final: 0.7126 (m-30) REVERT: E 190 VAL cc_start: 0.8188 (t) cc_final: 0.7770 (p) REVERT: E 196 ASN cc_start: 0.7769 (m110) cc_final: 0.7509 (m-40) REVERT: E 209 TYR cc_start: 0.7914 (m-80) cc_final: 0.7570 (m-80) REVERT: E 229 HIS cc_start: 0.8059 (t70) cc_final: 0.7334 (t70) REVERT: E 231 LYS cc_start: 0.8147 (mttp) cc_final: 0.7680 (mttp) REVERT: E 232 LYS cc_start: 0.8107 (tptt) cc_final: 0.7898 (tptt) REVERT: E 245 VAL cc_start: 0.7869 (t) cc_final: 0.7517 (m) REVERT: E 247 ASN cc_start: 0.8021 (m110) cc_final: 0.7741 (m-40) REVERT: E 287 ILE cc_start: 0.7581 (mt) cc_final: 0.7281 (mm) REVERT: E 302 ASP cc_start: 0.6080 (t0) cc_final: 0.5513 (t0) REVERT: E 303 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6328 (mm-30) REVERT: E 306 MET cc_start: 0.7508 (mmp) cc_final: 0.7085 (mmp) REVERT: E 332 ASN cc_start: 0.8251 (p0) cc_final: 0.7860 (p0) REVERT: E 371 MET cc_start: 0.8119 (mtt) cc_final: 0.7418 (mtt) REVERT: E 372 LYS cc_start: 0.8542 (mtpt) cc_final: 0.8287 (mtpt) REVERT: E 384 ILE cc_start: 0.8343 (mt) cc_final: 0.7838 (tt) REVERT: E 393 HIS cc_start: 0.8115 (t70) cc_final: 0.7866 (t70) REVERT: E 404 ARG cc_start: 0.7440 (ttm170) cc_final: 0.7192 (ttm170) REVERT: E 418 LYS cc_start: 0.7870 (ttmm) cc_final: 0.7600 (ttmm) REVERT: E 431 GLU cc_start: 0.7165 (mt-10) cc_final: 0.6920 (mt-10) REVERT: E 439 ASP cc_start: 0.7092 (p0) cc_final: 0.6621 (p0) REVERT: E 445 LYS cc_start: 0.7658 (mmtp) cc_final: 0.7382 (mmtp) REVERT: F 18 ARG cc_start: 0.7971 (mmm-85) cc_final: 0.7440 (mtp85) REVERT: F 29 ARG cc_start: 0.7183 (mmm-85) cc_final: 0.6554 (mmt90) REVERT: F 38 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7831 (mm-30) REVERT: F 40 ARG cc_start: 0.6842 (mtt90) cc_final: 0.6446 (mtt90) REVERT: F 46 MET cc_start: 0.6813 (mmm) cc_final: 0.6571 (tpp) REVERT: F 67 LYS cc_start: 0.7788 (tttp) cc_final: 0.7469 (tttp) REVERT: F 90 MET cc_start: 0.8222 (mtm) cc_final: 0.8001 (mtm) REVERT: F 97 ASP cc_start: 0.7225 (m-30) cc_final: 0.6774 (t0) REVERT: F 107 GLU cc_start: 0.6877 (mt-10) cc_final: 0.6598 (mt-10) REVERT: F 115 LYS cc_start: 0.7918 (mtmt) cc_final: 0.7579 (ptpt) REVERT: F 117 GLU cc_start: 0.6799 (tp30) cc_final: 0.6308 (tp30) REVERT: F 121 GLN cc_start: 0.8277 (mt0) cc_final: 0.7789 (mt0) REVERT: F 130 ARG cc_start: 0.7826 (ttm170) cc_final: 0.7299 (ttp80) REVERT: F 131 ILE cc_start: 0.8416 (mt) cc_final: 0.8017 (pt) REVERT: F 168 MET cc_start: 0.6385 (mtp) cc_final: 0.6148 (mtp) REVERT: F 171 ILE cc_start: 0.8371 (mt) cc_final: 0.8061 (mm) REVERT: F 178 MET cc_start: 0.7457 (tpp) cc_final: 0.7144 (tpp) REVERT: F 180 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7333 (mm-30) REVERT: F 184 LYS cc_start: 0.8168 (mmtm) cc_final: 0.7849 (mmtm) REVERT: F 188 GLN cc_start: 0.7398 (mt0) cc_final: 0.6849 (pt0) REVERT: F 196 ASP cc_start: 0.7284 (t0) cc_final: 0.6984 (t0) REVERT: F 202 ILE cc_start: 0.7852 (mt) cc_final: 0.7625 (mm) REVERT: F 207 ARG cc_start: 0.7278 (mtp85) cc_final: 0.6409 (ttm-80) REVERT: F 216 ASP cc_start: 0.7040 (m-30) cc_final: 0.6609 (m-30) REVERT: F 258 LEU cc_start: 0.8041 (mt) cc_final: 0.7635 (mt) REVERT: F 267 GLU cc_start: 0.7384 (mt-10) cc_final: 0.6940 (mt-10) REVERT: F 276 ILE cc_start: 0.7896 (mt) cc_final: 0.7601 (mt) REVERT: F 279 LYS cc_start: 0.7911 (tppp) cc_final: 0.7598 (tptp) REVERT: F 286 GLU cc_start: 0.6702 (mt-10) cc_final: 0.6427 (mt-10) REVERT: F 325 ILE cc_start: 0.8211 (mt) cc_final: 0.7992 (mm) REVERT: F 341 GLN cc_start: 0.7680 (mm-40) cc_final: 0.7049 (mt0) REVERT: F 379 ASP cc_start: 0.7925 (t0) cc_final: 0.7677 (t0) REVERT: F 388 THR cc_start: 0.7978 (m) cc_final: 0.7746 (p) REVERT: F 389 VAL cc_start: 0.7608 (t) cc_final: 0.7231 (p) REVERT: F 391 THR cc_start: 0.8033 (m) cc_final: 0.7578 (p) REVERT: F 392 ARG cc_start: 0.7827 (ttp-110) cc_final: 0.7251 (ttp-110) REVERT: F 420 GLU cc_start: 0.7385 (tt0) cc_final: 0.7059 (tt0) REVERT: F 422 GLN cc_start: 0.7565 (mm-40) cc_final: 0.6994 (mm-40) REVERT: F 434 LEU cc_start: 0.7555 (mp) cc_final: 0.7210 (mp) REVERT: F 435 ASP cc_start: 0.7315 (p0) cc_final: 0.6686 (p0) REVERT: F 437 SER cc_start: 0.8184 (m) cc_final: 0.7877 (p) REVERT: F 444 LYS cc_start: 0.7922 (mmtp) cc_final: 0.7715 (mttm) REVERT: G 21 VAL cc_start: 0.8247 (t) cc_final: 0.7788 (m) REVERT: G 57 LYS cc_start: 0.8096 (mttt) cc_final: 0.7782 (mmtp) REVERT: G 60 LYS cc_start: 0.7786 (ptmt) cc_final: 0.7256 (ptmt) REVERT: G 61 MET cc_start: 0.7948 (mmm) cc_final: 0.7667 (mmm) REVERT: G 66 VAL cc_start: 0.8089 (t) cc_final: 0.7721 (m) REVERT: G 79 LEU cc_start: 0.8008 (mt) cc_final: 0.7623 (mt) REVERT: G 105 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6781 (mt-10) REVERT: G 107 LYS cc_start: 0.8004 (pttt) cc_final: 0.7765 (pttt) REVERT: G 110 GLU cc_start: 0.7250 (tp30) cc_final: 0.6918 (tp30) REVERT: G 114 GLU cc_start: 0.7243 (mt-10) cc_final: 0.6902 (mt-10) REVERT: G 123 ARG cc_start: 0.7168 (tpp80) cc_final: 0.6826 (tpp80) REVERT: G 126 GLU cc_start: 0.7360 (mt-10) cc_final: 0.6662 (mt-10) REVERT: G 128 LYS cc_start: 0.8025 (tttt) cc_final: 0.7471 (tttm) REVERT: G 129 GLU cc_start: 0.6947 (tt0) cc_final: 0.6614 (mt-10) REVERT: G 173 ASP cc_start: 0.7164 (t0) cc_final: 0.6778 (p0) REVERT: G 176 ILE cc_start: 0.8165 (tp) cc_final: 0.7826 (tp) REVERT: G 186 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6520 (mt-10) REVERT: G 189 ASP cc_start: 0.7990 (m-30) cc_final: 0.7652 (m-30) REVERT: G 194 GLU cc_start: 0.6677 (tp30) cc_final: 0.6109 (tp30) REVERT: G 201 LYS cc_start: 0.7669 (mttm) cc_final: 0.7455 (mttm) REVERT: G 206 CYS cc_start: 0.8524 (t) cc_final: 0.7776 (p) REVERT: G 212 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7420 (mm-30) REVERT: G 219 GLU cc_start: 0.6912 (tp30) cc_final: 0.6309 (tp30) REVERT: G 225 LYS cc_start: 0.8327 (mmpt) cc_final: 0.7923 (mmpt) REVERT: G 232 LYS cc_start: 0.8429 (mttt) cc_final: 0.7864 (mtmm) REVERT: G 244 ASP cc_start: 0.7385 (m-30) cc_final: 0.6711 (m-30) REVERT: G 249 ARG cc_start: 0.7649 (mtp85) cc_final: 0.7332 (mtp85) REVERT: G 259 MET cc_start: 0.6711 (mmt) cc_final: 0.6386 (mmt) REVERT: G 265 LYS cc_start: 0.7745 (ttpt) cc_final: 0.7338 (ttpp) REVERT: G 295 VAL cc_start: 0.8231 (t) cc_final: 0.7927 (m) REVERT: G 323 ILE cc_start: 0.8076 (mt) cc_final: 0.7745 (mt) REVERT: G 346 SER cc_start: 0.8005 (m) cc_final: 0.7615 (p) REVERT: G 356 ASP cc_start: 0.6928 (t0) cc_final: 0.6586 (t0) REVERT: G 370 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7004 (mt-10) REVERT: G 372 LYS cc_start: 0.8050 (ttmt) cc_final: 0.7745 (ttpp) REVERT: G 378 ARG cc_start: 0.7767 (mmm160) cc_final: 0.7366 (mmm160) REVERT: G 381 THR cc_start: 0.8160 (m) cc_final: 0.7804 (p) REVERT: G 382 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6850 (mt-10) REVERT: G 384 ILE cc_start: 0.8445 (mt) cc_final: 0.8022 (pt) REVERT: G 415 LEU cc_start: 0.7935 (mt) cc_final: 0.7665 (mt) REVERT: G 432 GLU cc_start: 0.7074 (tt0) cc_final: 0.6784 (tt0) REVERT: G 439 ASP cc_start: 0.7525 (p0) cc_final: 0.7302 (p0) REVERT: G 441 LYS cc_start: 0.8258 (mttt) cc_final: 0.7981 (mttp) REVERT: G 445 LYS cc_start: 0.7996 (mttm) cc_final: 0.7650 (mttm) REVERT: H 46 MET cc_start: 0.7226 (mtp) cc_final: 0.6812 (mtp) REVERT: H 53 ARG cc_start: 0.7917 (mtp180) cc_final: 0.7319 (mtp180) REVERT: H 71 ARG cc_start: 0.8161 (mmt90) cc_final: 0.7866 (mmt90) REVERT: H 90 MET cc_start: 0.7608 (mtm) cc_final: 0.7344 (ttm) REVERT: H 98 THR cc_start: 0.7955 (m) cc_final: 0.7520 (p) REVERT: H 113 MET cc_start: 0.6870 (ptt) cc_final: 0.6495 (ptp) REVERT: H 132 LYS cc_start: 0.7831 (ttmm) cc_final: 0.7612 (ttmm) REVERT: H 133 GLU cc_start: 0.7234 (tt0) cc_final: 0.6729 (tt0) REVERT: H 146 GLN cc_start: 0.7599 (tm-30) cc_final: 0.7097 (tm-30) REVERT: H 160 LYS cc_start: 0.8095 (mttt) cc_final: 0.7745 (mttt) REVERT: H 167 GLU cc_start: 0.7411 (mt-10) cc_final: 0.6762 (mp0) REVERT: H 177 LYS cc_start: 0.8009 (ptpt) cc_final: 0.7655 (ptpt) REVERT: H 179 ILE cc_start: 0.8378 (mt) cc_final: 0.7915 (tp) REVERT: H 196 ASP cc_start: 0.7153 (m-30) cc_final: 0.6726 (m-30) REVERT: H 197 LYS cc_start: 0.8613 (mtpt) cc_final: 0.7973 (ttmm) REVERT: H 216 ASP cc_start: 0.6745 (OUTLIER) cc_final: 0.6337 (t0) REVERT: H 237 GLU cc_start: 0.7257 (tt0) cc_final: 0.6428 (tt0) REVERT: H 246 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7073 (mt-10) REVERT: H 248 ASP cc_start: 0.7192 (m-30) cc_final: 0.6754 (m-30) REVERT: H 249 VAL cc_start: 0.8134 (m) cc_final: 0.7820 (p) REVERT: H 274 GLU cc_start: 0.7416 (mt-10) cc_final: 0.7117 (mt-10) REVERT: H 275 GLN cc_start: 0.7492 (mm110) cc_final: 0.7251 (mm110) REVERT: H 277 ASN cc_start: 0.7722 (m-40) cc_final: 0.7255 (m-40) REVERT: H 300 GLU cc_start: 0.6967 (mp0) cc_final: 0.6714 (mp0) REVERT: H 332 ILE cc_start: 0.8354 (mt) cc_final: 0.8030 (tt) REVERT: H 335 ILE cc_start: 0.7844 (mt) cc_final: 0.7498 (mt) REVERT: H 342 SER cc_start: 0.7315 (m) cc_final: 0.6833 (t) REVERT: H 349 ASP cc_start: 0.8130 (p0) cc_final: 0.7577 (p0) REVERT: H 352 ASP cc_start: 0.7297 (m-30) cc_final: 0.6780 (m-30) REVERT: H 369 GLN cc_start: 0.7786 (tp-100) cc_final: 0.7272 (tt0) REVERT: H 385 ASP cc_start: 0.7881 (m-30) cc_final: 0.7554 (m-30) REVERT: H 404 GLN cc_start: 0.7353 (mt0) cc_final: 0.6737 (mt0) REVERT: H 416 ARG cc_start: 0.7610 (ptt90) cc_final: 0.7280 (ptt-90) REVERT: H 441 GLN cc_start: 0.7754 (mt0) cc_final: 0.7550 (mt0) REVERT: I 17 SER cc_start: 0.8267 (m) cc_final: 0.7905 (p) REVERT: I 21 VAL cc_start: 0.7770 (t) cc_final: 0.7503 (m) REVERT: I 26 LEU cc_start: 0.8338 (mt) cc_final: 0.7981 (mt) REVERT: I 33 LYS cc_start: 0.8019 (mttt) cc_final: 0.7747 (mttm) REVERT: I 44 ASN cc_start: 0.7711 (t0) cc_final: 0.7506 (t0) REVERT: I 54 GLU cc_start: 0.7417 (mm-30) cc_final: 0.7157 (mm-30) REVERT: I 76 LYS cc_start: 0.7503 (mtmm) cc_final: 0.7288 (mtmt) REVERT: I 79 LEU cc_start: 0.8478 (mt) cc_final: 0.8164 (mm) REVERT: I 89 SER cc_start: 0.8114 (m) cc_final: 0.7815 (t) REVERT: I 114 GLU cc_start: 0.7199 (mt-10) cc_final: 0.6709 (mt-10) REVERT: I 126 GLU cc_start: 0.7368 (tp30) cc_final: 0.7011 (tp30) REVERT: I 138 LEU cc_start: 0.8321 (tp) cc_final: 0.8028 (tt) REVERT: I 142 GLU cc_start: 0.6840 (tm-30) cc_final: 0.6375 (tm-30) REVERT: I 154 ILE cc_start: 0.8222 (mt) cc_final: 0.7926 (mm) REVERT: I 157 VAL cc_start: 0.8727 (t) cc_final: 0.8407 (m) REVERT: I 165 LYS cc_start: 0.8019 (mttm) cc_final: 0.7471 (mmmm) REVERT: I 167 THR cc_start: 0.7641 (m) cc_final: 0.7234 (p) REVERT: I 168 LYS cc_start: 0.7800 (tttp) cc_final: 0.7501 (mtpp) REVERT: I 176 ILE cc_start: 0.8313 (mt) cc_final: 0.7996 (mm) REVERT: I 182 LYS cc_start: 0.7956 (mttm) cc_final: 0.7650 (ttmm) REVERT: I 183 GLU cc_start: 0.7389 (mm-30) cc_final: 0.7079 (mm-30) REVERT: I 189 ASP cc_start: 0.7298 (m-30) cc_final: 0.7057 (m-30) REVERT: I 205 ARG cc_start: 0.7456 (ttt90) cc_final: 0.7003 (ttm-80) REVERT: I 212 GLU cc_start: 0.7276 (pt0) cc_final: 0.7007 (pt0) REVERT: I 215 LEU cc_start: 0.8261 (tp) cc_final: 0.7958 (mt) REVERT: I 231 LYS cc_start: 0.8261 (mttt) cc_final: 0.7924 (mmmt) REVERT: I 232 LYS cc_start: 0.7869 (tttp) cc_final: 0.7624 (tppt) REVERT: I 258 SER cc_start: 0.8640 (m) cc_final: 0.8422 (p) REVERT: I 278 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7358 (mm-30) REVERT: I 279 ILE cc_start: 0.8091 (mt) cc_final: 0.7776 (mm) REVERT: I 302 ASP cc_start: 0.7074 (t0) cc_final: 0.6455 (t0) REVERT: I 303 GLU cc_start: 0.7269 (mm-30) cc_final: 0.6830 (mm-30) REVERT: I 359 MET cc_start: 0.7527 (mtp) cc_final: 0.7291 (mtm) REVERT: I 399 THR cc_start: 0.8059 (m) cc_final: 0.7734 (p) REVERT: I 400 LYS cc_start: 0.8114 (mtpp) cc_final: 0.7910 (mmtp) REVERT: I 405 TYR cc_start: 0.7833 (t80) cc_final: 0.7160 (t80) REVERT: I 432 GLU cc_start: 0.7521 (tt0) cc_final: 0.7286 (tp30) REVERT: J 38 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7169 (mm-30) REVERT: J 40 ARG cc_start: 0.7453 (mtt90) cc_final: 0.7079 (mtt90) REVERT: J 46 MET cc_start: 0.7318 (mmt) cc_final: 0.6744 (mmm) REVERT: J 83 LYS cc_start: 0.8012 (mtmm) cc_final: 0.7505 (mtmm) REVERT: J 88 MET cc_start: 0.7501 (mmp) cc_final: 0.7120 (mmm) REVERT: J 113 MET cc_start: 0.8363 (ptt) cc_final: 0.7964 (ptp) REVERT: J 121 GLN cc_start: 0.7511 (mt0) cc_final: 0.7223 (mt0) REVERT: J 133 GLU cc_start: 0.7281 (pt0) cc_final: 0.7019 (pt0) REVERT: J 144 GLU cc_start: 0.7553 (tt0) cc_final: 0.7191 (tt0) REVERT: J 148 ASP cc_start: 0.6250 (m-30) cc_final: 0.6010 (m-30) REVERT: J 164 LYS cc_start: 0.8407 (pttt) cc_final: 0.7887 (ttpp) REVERT: J 169 GLU cc_start: 0.7535 (tt0) cc_final: 0.7057 (tt0) REVERT: J 183 THR cc_start: 0.8171 (m) cc_final: 0.7807 (p) REVERT: J 233 GLN cc_start: 0.7862 (tt0) cc_final: 0.7572 (tt0) REVERT: J 236 LYS cc_start: 0.7629 (mtpt) cc_final: 0.7380 (mtpt) REVERT: J 252 SER cc_start: 0.7977 (p) cc_final: 0.7762 (m) REVERT: J 255 GLN cc_start: 0.8137 (mm110) cc_final: 0.7918 (mm110) REVERT: J 269 LYS cc_start: 0.7934 (mmtp) cc_final: 0.7680 (mmtp) REVERT: J 279 LYS cc_start: 0.8333 (tppt) cc_final: 0.7490 (mmmm) REVERT: J 288 LYS cc_start: 0.8369 (mttm) cc_final: 0.7956 (mtmm) REVERT: J 297 PHE cc_start: 0.7867 (t80) cc_final: 0.7280 (t80) REVERT: J 303 MET cc_start: 0.7244 (mmp) cc_final: 0.6388 (mmm) REVERT: J 336 ARG cc_start: 0.7951 (mtp180) cc_final: 0.7447 (mtm180) REVERT: J 361 PRO cc_start: 0.7818 (Cg_exo) cc_final: 0.7596 (Cg_endo) REVERT: J 362 TYR cc_start: 0.8307 (m-80) cc_final: 0.8036 (m-80) REVERT: J 369 GLN cc_start: 0.7783 (tp-100) cc_final: 0.7543 (tp-100) REVERT: J 392 ARG cc_start: 0.7158 (tpp80) cc_final: 0.6947 (tpp80) REVERT: J 393 ILE cc_start: 0.8093 (mt) cc_final: 0.7843 (mm) REVERT: J 400 ARG cc_start: 0.7217 (mtm-85) cc_final: 0.6801 (mtp180) REVERT: J 404 GLN cc_start: 0.7837 (mt0) cc_final: 0.7392 (mt0) REVERT: J 416 ARG cc_start: 0.7708 (ptt90) cc_final: 0.7433 (ptt-90) REVERT: J 417 LYS cc_start: 0.8255 (mmtm) cc_final: 0.8002 (mmtm) REVERT: J 420 GLU cc_start: 0.7422 (tt0) cc_final: 0.6884 (tt0) REVERT: J 422 GLN cc_start: 0.7842 (mm-40) cc_final: 0.7351 (mp-120) REVERT: J 426 ILE cc_start: 0.8397 (mt) cc_final: 0.8183 (mm) REVERT: J 427 LYS cc_start: 0.7817 (mttm) cc_final: 0.7509 (mmmm) REVERT: J 441 GLN cc_start: 0.7243 (mt0) cc_final: 0.6946 (mt0) REVERT: J 444 LYS cc_start: 0.7993 (mmmm) cc_final: 0.7580 (mmmm) REVERT: J 446 TYR cc_start: 0.6870 (m-80) cc_final: 0.6443 (m-80) REVERT: J 447 GLN cc_start: 0.7419 (pt0) cc_final: 0.7177 (pt0) REVERT: Q 36 LYS cc_start: 0.8468 (mmtp) cc_final: 0.8213 (mmtp) REVERT: Q 42 ARG cc_start: 0.6276 (mtp-110) cc_final: 0.5805 (mtp-110) REVERT: Q 56 GLU cc_start: 0.7349 (tt0) cc_final: 0.6618 (mt-10) REVERT: Q 84 GLN cc_start: 0.7715 (tp40) cc_final: 0.7511 (tm-30) REVERT: R 45 LEU cc_start: 0.8362 (tp) cc_final: 0.8158 (tp) REVERT: R 56 SER cc_start: 0.7932 (t) cc_final: 0.7314 (p) REVERT: R 62 MET cc_start: 0.6482 (mmm) cc_final: 0.6140 (mmm) REVERT: R 79 ARG cc_start: 0.7413 (mtm-85) cc_final: 0.7105 (ttm-80) REVERT: R 84 ASN cc_start: 0.8606 (m-40) cc_final: 0.7997 (m110) REVERT: R 90 THR cc_start: 0.8453 (p) cc_final: 0.8198 (t) REVERT: R 100 LEU cc_start: 0.8702 (mt) cc_final: 0.8338 (mt) REVERT: R 109 HIS cc_start: 0.8135 (m-70) cc_final: 0.7536 (m90) REVERT: S 54 VAL cc_start: 0.8810 (t) cc_final: 0.8552 (m) REVERT: S 93 LEU cc_start: 0.8412 (mt) cc_final: 0.8119 (mm) REVERT: S 95 LYS cc_start: 0.8421 (ttmt) cc_final: 0.8123 (ttmt) REVERT: T 43 LYS cc_start: 0.8746 (mttt) cc_final: 0.8389 (mttp) REVERT: T 47 GLN cc_start: 0.7721 (mt0) cc_final: 0.7364 (mt0) REVERT: T 59 MET cc_start: 0.8273 (tpp) cc_final: 0.7908 (tpp) REVERT: T 70 PHE cc_start: 0.8333 (t80) cc_final: 0.8096 (t80) REVERT: T 93 GLU cc_start: 0.7695 (mp0) cc_final: 0.7302 (mp0) REVERT: T 95 GLN cc_start: 0.8674 (tt0) cc_final: 0.8438 (tt0) REVERT: T 96 THR cc_start: 0.8640 (m) cc_final: 0.8326 (p) REVERT: T 108 LYS cc_start: 0.7789 (mtmm) cc_final: 0.7405 (mtmm) REVERT: T 120 LYS cc_start: 0.8136 (tttp) cc_final: 0.7789 (ttmm) REVERT: U 124 ILE cc_start: 0.8468 (mt) cc_final: 0.8201 (mm) REVERT: U 126 LEU cc_start: 0.8292 (tp) cc_final: 0.7875 (tp) REVERT: U 129 ARG cc_start: 0.7235 (mmm-85) cc_final: 0.7019 (mmm160) REVERT: U 131 ARG cc_start: 0.8007 (ttm170) cc_final: 0.7643 (mtp85) REVERT: V 31 LYS cc_start: 0.7704 (mtmm) cc_final: 0.7308 (mtmm) REVERT: W 41 TYR cc_start: 0.7720 (m-80) cc_final: 0.7214 (m-10) REVERT: W 70 LEU cc_start: 0.9231 (tp) cc_final: 0.8990 (tp) REVERT: W 92 LEU cc_start: 0.8036 (mt) cc_final: 0.7823 (mt) REVERT: W 96 SER cc_start: 0.8074 (p) cc_final: 0.7728 (m) REVERT: W 100 LEU cc_start: 0.7740 (mp) cc_final: 0.7521 (mm) REVERT: W 128 ARG cc_start: 0.8358 (mtp180) cc_final: 0.8041 (mtp-110) REVERT: W 129 ARG cc_start: 0.7743 (ttt180) cc_final: 0.7482 (ttt180) REVERT: X 30 THR cc_start: 0.8412 (OUTLIER) cc_final: 0.7844 (p) REVERT: X 58 LEU cc_start: 0.8261 (tp) cc_final: 0.7858 (tp) REVERT: X 66 ILE cc_start: 0.8767 (mt) cc_final: 0.8547 (mm) REVERT: X 77 LYS cc_start: 0.8547 (mtmm) cc_final: 0.8194 (mtmm) REVERT: X 84 MET cc_start: 0.8019 (tpt) cc_final: 0.7760 (tpp) REVERT: X 85 ASP cc_start: 0.7922 (m-30) cc_final: 0.7577 (m-30) REVERT: X 88 TYR cc_start: 0.8171 (m-10) cc_final: 0.7722 (m-80) outliers start: 96 outliers final: 64 residues processed: 1538 average time/residue: 0.2598 time to fit residues: 627.1420 Evaluate side-chains 1533 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 1466 time to evaluate : 1.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 226 LYS Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 315 LYS Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 397 ILE Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 427 LYS Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 19 SER Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 385 ASN Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 246 GLU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 262 optimal weight: 4.9990 chunk 398 optimal weight: 0.4980 chunk 14 optimal weight: 7.9990 chunk 404 optimal weight: 0.6980 chunk 55 optimal weight: 0.1980 chunk 183 optimal weight: 3.9990 chunk 346 optimal weight: 1.9990 chunk 388 optimal weight: 0.9980 chunk 391 optimal weight: 6.9990 chunk 70 optimal weight: 0.0970 chunk 121 optimal weight: 0.9980 overall best weight: 0.4978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 902 ASN A1896 GLN A2084 HIS E 115 ASN E 408 GLN F 44 GLN G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 369 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 335 ASN J 92 GLN J 275 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3632 r_free = 0.3632 target = 0.122203 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.102525 restraints weight = 78418.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.105752 restraints weight = 38838.920| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.107847 restraints weight = 22654.204| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.109249 restraints weight = 15097.842| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.110194 restraints weight = 11190.311| |-----------------------------------------------------------------------------| r_work (final): 0.3421 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7220 moved from start: 0.2398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 44224 Z= 0.133 Angle : 0.585 12.825 60880 Z= 0.309 Chirality : 0.043 0.313 6937 Planarity : 0.004 0.070 6837 Dihedral : 21.504 171.104 8214 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 2.42 % Allowed : 14.43 % Favored : 83.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.65 (0.12), residues: 4651 helix: 1.86 (0.11), residues: 2339 sheet: 0.64 (0.19), residues: 699 loop : 0.29 (0.15), residues: 1613 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG X 78 TYR 0.032 0.001 TYR A 621 PHE 0.020 0.001 PHE C 394 TRP 0.051 0.002 TRP A 667 HIS 0.010 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00266 / 0.13 (44216) covalent geometry : angle 0.58425 / 0.31 (60871) hydrogen bonds : bond 0.04246 / 2.81 ( 2157) hydrogen bonds : angle 3.88550 / 2.79 ( 5922) metal coordination : bond 0.00734 / 0.31 ( 8) metal coordination : angle 2.00166 / 0.90 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1592 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1494 time to evaluate : 1.298 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: 0.6368 (ptp-170) cc_final: 0.6145 (ptp-170) REVERT: A 654 ILE cc_start: 0.8513 (mt) cc_final: 0.8267 (pt) REVERT: A 684 MET cc_start: 0.7464 (tpt) cc_final: 0.7166 (tpt) REVERT: A 686 LEU cc_start: 0.8287 (mt) cc_final: 0.8006 (mt) REVERT: A 688 ARG cc_start: 0.8272 (ttt180) cc_final: 0.7940 (tmt170) REVERT: A 733 GLN cc_start: 0.8346 (mm-40) cc_final: 0.8137 (mm-40) REVERT: A 742 TYR cc_start: 0.6529 (OUTLIER) cc_final: 0.5933 (m-80) REVERT: A 766 ASN cc_start: 0.7885 (m110) cc_final: 0.7271 (p0) REVERT: A 776 THR cc_start: 0.7673 (p) cc_final: 0.7032 (t) REVERT: A 779 GLN cc_start: 0.6947 (mt0) cc_final: 0.6577 (mp10) REVERT: A 788 LEU cc_start: 0.8235 (mt) cc_final: 0.7856 (mt) REVERT: A 789 MET cc_start: 0.7214 (mmp) cc_final: 0.6796 (mmp) REVERT: A 822 ASN cc_start: 0.8112 (t0) cc_final: 0.7809 (m-40) REVERT: A 823 GLU cc_start: 0.7807 (tm-30) cc_final: 0.7458 (tm-30) REVERT: A 827 LYS cc_start: 0.8493 (mtpt) cc_final: 0.7901 (mtpt) REVERT: A 828 ARG cc_start: 0.8365 (ttp-110) cc_final: 0.8013 (ttp-110) REVERT: A 833 LEU cc_start: 0.7742 (mm) cc_final: 0.7319 (mm) REVERT: A 851 LYS cc_start: 0.8118 (mmtp) cc_final: 0.7742 (mmtp) REVERT: A 860 ARG cc_start: 0.6586 (ptp-110) cc_final: 0.6365 (ptp-110) REVERT: A 899 LYS cc_start: 0.7777 (mtmt) cc_final: 0.7186 (mtmm) REVERT: A 1890 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7600 (tp30) REVERT: A 1899 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6972 (mt-10) REVERT: A 1902 GLU cc_start: 0.7399 (tp30) cc_final: 0.6966 (tp30) REVERT: A 1909 GLU cc_start: 0.6926 (mt-10) cc_final: 0.6551 (tp30) REVERT: A 1927 THR cc_start: 0.8161 (t) cc_final: 0.7665 (p) REVERT: A 1947 THR cc_start: 0.7850 (m) cc_final: 0.7638 (p) REVERT: A 1948 PHE cc_start: 0.7635 (t80) cc_final: 0.7016 (t80) REVERT: A 1952 THR cc_start: 0.7810 (p) cc_final: 0.7344 (p) REVERT: A 1953 GLU cc_start: 0.6597 (mm-30) cc_final: 0.6260 (mm-30) REVERT: A 1963 GLN cc_start: 0.8093 (tp40) cc_final: 0.7502 (tm-30) REVERT: A 1967 ASP cc_start: 0.7636 (m-30) cc_final: 0.7404 (m-30) REVERT: A 1974 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6710 (mm-30) REVERT: A 1977 ILE cc_start: 0.8198 (mt) cc_final: 0.7931 (mm) REVERT: A 2002 ARG cc_start: 0.7854 (mtt90) cc_final: 0.7548 (mtm-85) REVERT: A 2026 CYS cc_start: 0.7099 (m) cc_final: 0.6773 (m) REVERT: A 2029 ARG cc_start: 0.7465 (mmm-85) cc_final: 0.7172 (ttp-170) REVERT: A 2038 ILE cc_start: 0.7925 (mt) cc_final: 0.7715 (tp) REVERT: A 2041 ASP cc_start: 0.7389 (m-30) cc_final: 0.7141 (m-30) REVERT: A 2052 LEU cc_start: 0.8608 (mt) cc_final: 0.8303 (mt) REVERT: A 2101 LEU cc_start: 0.8381 (mt) cc_final: 0.8164 (mm) REVERT: A 2102 MET cc_start: 0.6988 (mmt) cc_final: 0.6602 (mmt) REVERT: A 2108 ASP cc_start: 0.7706 (t0) cc_final: 0.7243 (t0) REVERT: A 2110 ARG cc_start: 0.7572 (ttm110) cc_final: 0.7275 (ttp-110) REVERT: A 2131 ASP cc_start: 0.7990 (p0) cc_final: 0.7767 (p0) REVERT: A 2168 SER cc_start: 0.7836 (m) cc_final: 0.7423 (t) REVERT: B 133 MET cc_start: 0.5632 (mmt) cc_final: 0.5374 (mmt) REVERT: B 277 TRP cc_start: 0.7331 (m100) cc_final: 0.6476 (m100) REVERT: C 31 ARG cc_start: 0.7031 (mtt180) cc_final: 0.6809 (mtt90) REVERT: C 72 ARG cc_start: 0.6896 (ttt180) cc_final: 0.6600 (tpp80) REVERT: C 73 GLN cc_start: 0.7672 (mt0) cc_final: 0.7127 (mm-40) REVERT: C 74 VAL cc_start: 0.8338 (m) cc_final: 0.8106 (p) REVERT: C 112 ILE cc_start: 0.7692 (tp) cc_final: 0.7333 (pt) REVERT: C 164 LYS cc_start: 0.6885 (tppp) cc_final: 0.6028 (ttmm) REVERT: C 188 ILE cc_start: 0.8663 (mt) cc_final: 0.8210 (mm) REVERT: C 194 HIS cc_start: 0.7314 (t70) cc_final: 0.6867 (t70) REVERT: C 286 ASP cc_start: 0.7672 (m-30) cc_final: 0.7347 (t0) REVERT: C 290 GLN cc_start: 0.7868 (mm-40) cc_final: 0.7546 (mm-40) REVERT: C 310 GLN cc_start: 0.8352 (mt0) cc_final: 0.7878 (mt0) REVERT: C 336 GLU cc_start: 0.6928 (mm-30) cc_final: 0.6623 (mm-30) REVERT: C 358 TYR cc_start: 0.7495 (t80) cc_final: 0.6899 (t80) REVERT: C 366 ILE cc_start: 0.8455 (tp) cc_final: 0.8091 (tp) REVERT: C 382 TYR cc_start: 0.5497 (t80) cc_final: 0.5254 (t80) REVERT: D 25 GLN cc_start: 0.8406 (tp40) cc_final: 0.7818 (tp40) REVERT: D 29 ASN cc_start: 0.8278 (m-40) cc_final: 0.7953 (m-40) REVERT: D 101 TYR cc_start: 0.7617 (t80) cc_final: 0.7249 (t80) REVERT: E 17 SER cc_start: 0.8436 (m) cc_final: 0.7819 (p) REVERT: E 37 SER cc_start: 0.8108 (m) cc_final: 0.7756 (p) REVERT: E 43 GLU cc_start: 0.6445 (mp0) cc_final: 0.5810 (mp0) REVERT: E 44 ASN cc_start: 0.7616 (t0) cc_final: 0.7036 (m110) REVERT: E 47 GLU cc_start: 0.6921 (mt-10) cc_final: 0.6482 (mp0) REVERT: E 105 GLU cc_start: 0.7366 (mt-10) cc_final: 0.6906 (mt-10) REVERT: E 111 VAL cc_start: 0.7297 (t) cc_final: 0.7023 (p) REVERT: E 122 LEU cc_start: 0.8425 (tp) cc_final: 0.7978 (tp) REVERT: E 123 ARG cc_start: 0.7547 (mtp85) cc_final: 0.7274 (mtp85) REVERT: E 125 LYS cc_start: 0.7912 (mttt) cc_final: 0.7330 (mtmm) REVERT: E 126 GLU cc_start: 0.7043 (tt0) cc_final: 0.6750 (tt0) REVERT: E 134 GLU cc_start: 0.7756 (tt0) cc_final: 0.7313 (tt0) REVERT: E 168 LYS cc_start: 0.7674 (ttmt) cc_final: 0.7370 (mmmm) REVERT: E 177 PHE cc_start: 0.8223 (t80) cc_final: 0.7901 (t80) REVERT: E 180 LEU cc_start: 0.8227 (mt) cc_final: 0.7839 (mm) REVERT: E 181 GLN cc_start: 0.7974 (mm-40) cc_final: 0.7594 (mm110) REVERT: E 182 LYS cc_start: 0.7461 (mmmt) cc_final: 0.7232 (mmmm) REVERT: E 184 ARG cc_start: 0.7454 (mtm-85) cc_final: 0.7176 (mtm-85) REVERT: E 189 ASP cc_start: 0.7401 (m-30) cc_final: 0.7021 (m-30) REVERT: E 190 VAL cc_start: 0.8201 (t) cc_final: 0.7785 (p) REVERT: E 194 GLU cc_start: 0.7469 (tt0) cc_final: 0.7258 (tt0) REVERT: E 209 TYR cc_start: 0.7943 (m-80) cc_final: 0.7643 (m-80) REVERT: E 229 HIS cc_start: 0.8063 (t70) cc_final: 0.7285 (t70) REVERT: E 231 LYS cc_start: 0.8135 (mttp) cc_final: 0.7536 (mttp) REVERT: E 232 LYS cc_start: 0.8094 (tptt) cc_final: 0.7838 (tptt) REVERT: E 245 VAL cc_start: 0.7901 (t) cc_final: 0.7538 (m) REVERT: E 287 ILE cc_start: 0.7588 (mt) cc_final: 0.7275 (mm) REVERT: E 303 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6341 (mm-30) REVERT: E 306 MET cc_start: 0.7476 (mmp) cc_final: 0.7035 (mmp) REVERT: E 332 ASN cc_start: 0.8217 (p0) cc_final: 0.7848 (p0) REVERT: E 369 GLN cc_start: 0.8027 (mp10) cc_final: 0.7812 (mp10) REVERT: E 371 MET cc_start: 0.8058 (mtt) cc_final: 0.7782 (mmm) REVERT: E 372 LYS cc_start: 0.8560 (mtpt) cc_final: 0.8295 (mtpt) REVERT: E 373 GLN cc_start: 0.8555 (mt0) cc_final: 0.8340 (mt0) REVERT: E 384 ILE cc_start: 0.8339 (mt) cc_final: 0.7845 (tt) REVERT: E 393 HIS cc_start: 0.8100 (t70) cc_final: 0.7844 (t70) REVERT: E 403 LEU cc_start: 0.7988 (tt) cc_final: 0.7680 (tp) REVERT: E 418 LYS cc_start: 0.7884 (ttmm) cc_final: 0.7595 (ttmm) REVERT: E 429 HIS cc_start: 0.7910 (m90) cc_final: 0.7219 (m90) REVERT: E 439 ASP cc_start: 0.7113 (p0) cc_final: 0.6655 (p0) REVERT: E 445 LYS cc_start: 0.7645 (mmtp) cc_final: 0.7367 (mmtp) REVERT: F 18 ARG cc_start: 0.7957 (mmm-85) cc_final: 0.7339 (mtp85) REVERT: F 29 ARG cc_start: 0.7075 (mmm-85) cc_final: 0.6672 (mmt90) REVERT: F 38 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7778 (mm-30) REVERT: F 40 ARG cc_start: 0.6685 (mtt90) cc_final: 0.6286 (mtt90) REVERT: F 67 LYS cc_start: 0.7785 (tttp) cc_final: 0.7452 (tttp) REVERT: F 71 ARG cc_start: 0.7638 (tpp-160) cc_final: 0.7405 (tpp80) REVERT: F 90 MET cc_start: 0.8228 (mtm) cc_final: 0.7980 (mtm) REVERT: F 101 THR cc_start: 0.7850 (m) cc_final: 0.7153 (p) REVERT: F 107 GLU cc_start: 0.6886 (mt-10) cc_final: 0.6616 (mt-10) REVERT: F 115 LYS cc_start: 0.7935 (mtmt) cc_final: 0.7608 (ptpt) REVERT: F 117 GLU cc_start: 0.6754 (tp30) cc_final: 0.6296 (tp30) REVERT: F 121 GLN cc_start: 0.8266 (mt0) cc_final: 0.7755 (mt0) REVERT: F 130 ARG cc_start: 0.7798 (ttm170) cc_final: 0.7016 (ttp80) REVERT: F 131 ILE cc_start: 0.8415 (mt) cc_final: 0.7997 (pt) REVERT: F 168 MET cc_start: 0.6442 (mtp) cc_final: 0.6203 (mtp) REVERT: F 171 ILE cc_start: 0.8349 (mt) cc_final: 0.7996 (mm) REVERT: F 178 MET cc_start: 0.7525 (tpp) cc_final: 0.7193 (tpp) REVERT: F 184 LYS cc_start: 0.8180 (mmtm) cc_final: 0.7881 (mmtm) REVERT: F 188 GLN cc_start: 0.7410 (mt0) cc_final: 0.6871 (pt0) REVERT: F 202 ILE cc_start: 0.7850 (mt) cc_final: 0.7629 (mm) REVERT: F 207 ARG cc_start: 0.7194 (mtp85) cc_final: 0.6274 (ttm-80) REVERT: F 216 ASP cc_start: 0.7071 (m-30) cc_final: 0.6646 (m-30) REVERT: F 258 LEU cc_start: 0.8004 (mt) cc_final: 0.7554 (mt) REVERT: F 267 GLU cc_start: 0.7363 (mt-10) cc_final: 0.6819 (mt-10) REVERT: F 276 ILE cc_start: 0.7870 (mt) cc_final: 0.7564 (mt) REVERT: F 279 LYS cc_start: 0.7822 (tppp) cc_final: 0.7510 (tptp) REVERT: F 286 GLU cc_start: 0.6638 (mt-10) cc_final: 0.6433 (mt-10) REVERT: F 341 GLN cc_start: 0.7674 (mm-40) cc_final: 0.7225 (mt0) REVERT: F 379 ASP cc_start: 0.7904 (t0) cc_final: 0.7648 (t0) REVERT: F 388 THR cc_start: 0.7966 (m) cc_final: 0.7761 (p) REVERT: F 389 VAL cc_start: 0.7619 (t) cc_final: 0.7242 (p) REVERT: F 391 THR cc_start: 0.8009 (m) cc_final: 0.7555 (p) REVERT: F 392 ARG cc_start: 0.7790 (ttp-110) cc_final: 0.7227 (ttp-110) REVERT: F 420 GLU cc_start: 0.7373 (tt0) cc_final: 0.7018 (tt0) REVERT: F 422 GLN cc_start: 0.7449 (mm-40) cc_final: 0.6867 (mm-40) REVERT: F 434 LEU cc_start: 0.7548 (mp) cc_final: 0.7220 (mp) REVERT: F 435 ASP cc_start: 0.7252 (p0) cc_final: 0.6613 (p0) REVERT: F 437 SER cc_start: 0.8137 (m) cc_final: 0.7633 (p) REVERT: F 444 LYS cc_start: 0.7826 (mmtp) cc_final: 0.7505 (mttm) REVERT: G 60 LYS cc_start: 0.7777 (ptmt) cc_final: 0.7203 (ptmt) REVERT: G 61 MET cc_start: 0.7841 (mmm) cc_final: 0.7561 (mmm) REVERT: G 66 VAL cc_start: 0.8042 (t) cc_final: 0.7699 (m) REVERT: G 79 LEU cc_start: 0.7987 (mt) cc_final: 0.7635 (mt) REVERT: G 105 GLU cc_start: 0.7059 (mt-10) cc_final: 0.6735 (mt-10) REVERT: G 107 LYS cc_start: 0.7884 (pttt) cc_final: 0.7589 (pttt) REVERT: G 110 GLU cc_start: 0.7269 (tp30) cc_final: 0.6974 (tp30) REVERT: G 114 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6905 (mt-10) REVERT: G 126 GLU cc_start: 0.7339 (mt-10) cc_final: 0.6630 (mt-10) REVERT: G 128 LYS cc_start: 0.8058 (tttt) cc_final: 0.7512 (tttm) REVERT: G 129 GLU cc_start: 0.6896 (tt0) cc_final: 0.6505 (mt-10) REVERT: G 173 ASP cc_start: 0.7041 (t0) cc_final: 0.6723 (p0) REVERT: G 176 ILE cc_start: 0.8264 (tp) cc_final: 0.7864 (tp) REVERT: G 183 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7401 (mm-30) REVERT: G 194 GLU cc_start: 0.6665 (tp30) cc_final: 0.6103 (tp30) REVERT: G 206 CYS cc_start: 0.8533 (t) cc_final: 0.7714 (p) REVERT: G 212 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7410 (mm-30) REVERT: G 219 GLU cc_start: 0.6970 (tp30) cc_final: 0.6342 (tp30) REVERT: G 225 LYS cc_start: 0.8342 (mmpt) cc_final: 0.7927 (mmpt) REVERT: G 232 LYS cc_start: 0.8442 (mttt) cc_final: 0.7846 (mtmm) REVERT: G 244 ASP cc_start: 0.7432 (m-30) cc_final: 0.6745 (m-30) REVERT: G 249 ARG cc_start: 0.7621 (mtp85) cc_final: 0.7273 (mtp85) REVERT: G 259 MET cc_start: 0.6726 (mmt) cc_final: 0.6469 (mmt) REVERT: G 265 LYS cc_start: 0.7774 (ttpt) cc_final: 0.7308 (ttpp) REVERT: G 295 VAL cc_start: 0.8127 (t) cc_final: 0.7812 (m) REVERT: G 323 ILE cc_start: 0.8040 (mt) cc_final: 0.7690 (mt) REVERT: G 326 ILE cc_start: 0.8041 (mm) cc_final: 0.7635 (tp) REVERT: G 356 ASP cc_start: 0.6931 (t0) cc_final: 0.6640 (t0) REVERT: G 357 ARG cc_start: 0.7740 (mtt90) cc_final: 0.7375 (mtt90) REVERT: G 369 GLN cc_start: 0.7939 (mp10) cc_final: 0.7622 (mp10) REVERT: G 370 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7029 (mt-10) REVERT: G 372 LYS cc_start: 0.8029 (ttmt) cc_final: 0.7687 (ttpp) REVERT: G 378 ARG cc_start: 0.7708 (mmm160) cc_final: 0.7332 (mmm160) REVERT: G 381 THR cc_start: 0.8125 (m) cc_final: 0.7787 (p) REVERT: G 382 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6837 (mt-10) REVERT: G 384 ILE cc_start: 0.8399 (mt) cc_final: 0.8030 (pt) REVERT: G 397 ILE cc_start: 0.8124 (OUTLIER) cc_final: 0.7870 (tp) REVERT: G 404 ARG cc_start: 0.7645 (mtt90) cc_final: 0.6891 (ttm110) REVERT: G 415 LEU cc_start: 0.7860 (mt) cc_final: 0.7582 (mt) REVERT: G 432 GLU cc_start: 0.7121 (tt0) cc_final: 0.6742 (tt0) REVERT: G 439 ASP cc_start: 0.7485 (p0) cc_final: 0.7219 (p0) REVERT: G 441 LYS cc_start: 0.8284 (mttt) cc_final: 0.7993 (mttp) REVERT: G 445 LYS cc_start: 0.7936 (mttm) cc_final: 0.7636 (mttm) REVERT: H 46 MET cc_start: 0.7234 (mtp) cc_final: 0.6792 (mtp) REVERT: H 53 ARG cc_start: 0.7879 (mtp180) cc_final: 0.7442 (mtp180) REVERT: H 71 ARG cc_start: 0.8180 (mmt90) cc_final: 0.7918 (mmt90) REVERT: H 90 MET cc_start: 0.7627 (mtm) cc_final: 0.7353 (ttm) REVERT: H 98 THR cc_start: 0.7965 (m) cc_final: 0.7513 (p) REVERT: H 113 MET cc_start: 0.6830 (ptt) cc_final: 0.6453 (ptp) REVERT: H 132 LYS cc_start: 0.7823 (ttmm) cc_final: 0.7423 (ttmm) REVERT: H 133 GLU cc_start: 0.7210 (tt0) cc_final: 0.6771 (tt0) REVERT: H 146 GLN cc_start: 0.7601 (tm-30) cc_final: 0.7081 (tm-30) REVERT: H 167 GLU cc_start: 0.7423 (mt-10) cc_final: 0.6919 (mp0) REVERT: H 177 LYS cc_start: 0.8052 (ptpt) cc_final: 0.7712 (ptpt) REVERT: H 197 LYS cc_start: 0.8530 (mtpt) cc_final: 0.8102 (ttmm) REVERT: H 216 ASP cc_start: 0.6653 (OUTLIER) cc_final: 0.6285 (t0) REVERT: H 237 GLU cc_start: 0.7313 (tt0) cc_final: 0.6908 (tt0) REVERT: H 246 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7232 (mt-10) REVERT: H 248 ASP cc_start: 0.7254 (m-30) cc_final: 0.6843 (m-30) REVERT: H 274 GLU cc_start: 0.7344 (mt-10) cc_final: 0.7086 (mt-10) REVERT: H 275 GLN cc_start: 0.7471 (mm110) cc_final: 0.7234 (mm110) REVERT: H 277 ASN cc_start: 0.7588 (m-40) cc_final: 0.7193 (m-40) REVERT: H 282 GLU cc_start: 0.6955 (mt-10) cc_final: 0.6618 (mm-30) REVERT: H 300 GLU cc_start: 0.6950 (mp0) cc_final: 0.6616 (mp0) REVERT: H 317 GLU cc_start: 0.6974 (mt-10) cc_final: 0.6257 (mt-10) REVERT: H 332 ILE cc_start: 0.8340 (mt) cc_final: 0.8015 (tt) REVERT: H 334 ARG cc_start: 0.7528 (ttp80) cc_final: 0.7270 (ttp80) REVERT: H 335 ILE cc_start: 0.7846 (mt) cc_final: 0.7494 (mt) REVERT: H 342 SER cc_start: 0.7208 (m) cc_final: 0.6758 (t) REVERT: H 352 ASP cc_start: 0.7182 (m-30) cc_final: 0.6707 (m-30) REVERT: H 369 GLN cc_start: 0.7712 (tp-100) cc_final: 0.7141 (tt0) REVERT: H 385 ASP cc_start: 0.7847 (m-30) cc_final: 0.7520 (m-30) REVERT: H 404 GLN cc_start: 0.7299 (mt0) cc_final: 0.7036 (mt0) REVERT: H 416 ARG cc_start: 0.7548 (ptt90) cc_final: 0.7207 (ptt-90) REVERT: H 441 GLN cc_start: 0.7787 (mt0) cc_final: 0.7378 (mt0) REVERT: H 445 GLU cc_start: 0.7367 (mt-10) cc_final: 0.7080 (mt-10) REVERT: I 17 SER cc_start: 0.8269 (m) cc_final: 0.7521 (t) REVERT: I 21 VAL cc_start: 0.7765 (t) cc_final: 0.7550 (m) REVERT: I 26 LEU cc_start: 0.8269 (mt) cc_final: 0.7891 (mt) REVERT: I 33 LYS cc_start: 0.7975 (mttt) cc_final: 0.7666 (mttm) REVERT: I 44 ASN cc_start: 0.7611 (t0) cc_final: 0.7362 (t0) REVERT: I 54 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7177 (mm-30) REVERT: I 79 LEU cc_start: 0.8479 (mt) cc_final: 0.8175 (mm) REVERT: I 89 SER cc_start: 0.8036 (m) cc_final: 0.7799 (t) REVERT: I 114 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6725 (mt-10) REVERT: I 126 GLU cc_start: 0.7081 (tp30) cc_final: 0.6875 (tp30) REVERT: I 138 LEU cc_start: 0.8360 (tp) cc_final: 0.8051 (tt) REVERT: I 142 GLU cc_start: 0.6844 (tm-30) cc_final: 0.6410 (tm-30) REVERT: I 154 ILE cc_start: 0.8147 (mt) cc_final: 0.7906 (mm) REVERT: I 157 VAL cc_start: 0.8700 (t) cc_final: 0.8362 (m) REVERT: I 165 LYS cc_start: 0.8058 (mttm) cc_final: 0.7448 (mmmm) REVERT: I 167 THR cc_start: 0.7652 (m) cc_final: 0.7185 (p) REVERT: I 168 LYS cc_start: 0.7847 (tttp) cc_final: 0.7344 (mtpp) REVERT: I 176 ILE cc_start: 0.8234 (mt) cc_final: 0.7945 (mm) REVERT: I 182 LYS cc_start: 0.7995 (mttm) cc_final: 0.7651 (ttmm) REVERT: I 183 GLU cc_start: 0.7485 (mm-30) cc_final: 0.6956 (mm-30) REVERT: I 212 GLU cc_start: 0.7232 (pt0) cc_final: 0.6940 (pt0) REVERT: I 215 LEU cc_start: 0.8235 (tp) cc_final: 0.7904 (mt) REVERT: I 230 LYS cc_start: 0.8112 (mttm) cc_final: 0.7806 (mttp) REVERT: I 231 LYS cc_start: 0.8222 (mttt) cc_final: 0.7907 (mmmt) REVERT: I 232 LYS cc_start: 0.7855 (tttp) cc_final: 0.7594 (tppt) REVERT: I 258 SER cc_start: 0.8572 (m) cc_final: 0.8361 (p) REVERT: I 278 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7107 (mm-30) REVERT: I 279 ILE cc_start: 0.8093 (mt) cc_final: 0.7755 (mm) REVERT: I 311 CYS cc_start: 0.8069 (m) cc_final: 0.7420 (m) REVERT: I 316 HIS cc_start: 0.6515 (m170) cc_final: 0.6153 (m170) REVERT: I 359 MET cc_start: 0.7291 (mtp) cc_final: 0.7074 (mtm) REVERT: I 399 THR cc_start: 0.8037 (m) cc_final: 0.7731 (p) REVERT: I 405 TYR cc_start: 0.7809 (t80) cc_final: 0.7351 (t80) REVERT: I 414 ASN cc_start: 0.8352 (t160) cc_final: 0.8149 (t0) REVERT: I 427 LYS cc_start: 0.8554 (tttt) cc_final: 0.8131 (tppt) REVERT: I 431 GLU cc_start: 0.6903 (tp30) cc_final: 0.6426 (pp20) REVERT: I 432 GLU cc_start: 0.7582 (tt0) cc_final: 0.7097 (tp30) REVERT: J 38 GLU cc_start: 0.7555 (mm-30) cc_final: 0.7141 (mm-30) REVERT: J 40 ARG cc_start: 0.7391 (mtt90) cc_final: 0.7079 (mtt90) REVERT: J 46 MET cc_start: 0.7328 (mmt) cc_final: 0.6529 (mmt) REVERT: J 83 LYS cc_start: 0.8053 (mtmm) cc_final: 0.7523 (mtmm) REVERT: J 88 MET cc_start: 0.7407 (mmp) cc_final: 0.6957 (mmm) REVERT: J 113 MET cc_start: 0.8358 (ptt) cc_final: 0.7970 (ptp) REVERT: J 115 LYS cc_start: 0.7615 (mtpt) cc_final: 0.7392 (mtpt) REVERT: J 133 GLU cc_start: 0.7347 (pt0) cc_final: 0.7121 (pt0) REVERT: J 144 GLU cc_start: 0.7518 (tt0) cc_final: 0.7119 (tt0) REVERT: J 148 ASP cc_start: 0.6271 (m-30) cc_final: 0.6035 (m-30) REVERT: J 164 LYS cc_start: 0.8374 (pttt) cc_final: 0.7749 (ttpp) REVERT: J 169 GLU cc_start: 0.7547 (tt0) cc_final: 0.7061 (tt0) REVERT: J 183 THR cc_start: 0.8128 (m) cc_final: 0.7739 (p) REVERT: J 201 LYS cc_start: 0.7796 (tttt) cc_final: 0.7539 (tttt) REVERT: J 236 LYS cc_start: 0.7599 (mtpt) cc_final: 0.7339 (mtpt) REVERT: J 252 SER cc_start: 0.7993 (p) cc_final: 0.7769 (m) REVERT: J 269 LYS cc_start: 0.7901 (mmtp) cc_final: 0.7398 (mmtp) REVERT: J 279 LYS cc_start: 0.8288 (tppt) cc_final: 0.7611 (mmmm) REVERT: J 286 GLU cc_start: 0.6932 (mt-10) cc_final: 0.6681 (mt-10) REVERT: J 288 LYS cc_start: 0.8363 (mttm) cc_final: 0.7975 (mtmm) REVERT: J 303 MET cc_start: 0.7207 (mmp) cc_final: 0.6418 (mmm) REVERT: J 336 ARG cc_start: 0.7948 (mtp180) cc_final: 0.7490 (mtm180) REVERT: J 361 PRO cc_start: 0.7667 (Cg_exo) cc_final: 0.7421 (Cg_endo) REVERT: J 392 ARG cc_start: 0.7134 (tpp80) cc_final: 0.6916 (tpp80) REVERT: J 393 ILE cc_start: 0.8035 (mt) cc_final: 0.7799 (mm) REVERT: J 400 ARG cc_start: 0.7154 (mtm-85) cc_final: 0.6705 (mtp180) REVERT: J 404 GLN cc_start: 0.7808 (mt0) cc_final: 0.7381 (mt0) REVERT: J 416 ARG cc_start: 0.7654 (ptt90) cc_final: 0.7259 (ptt-90) REVERT: J 420 GLU cc_start: 0.7404 (tt0) cc_final: 0.6863 (tt0) REVERT: J 422 GLN cc_start: 0.7852 (mm-40) cc_final: 0.7330 (mp-120) REVERT: J 427 LYS cc_start: 0.7796 (mttm) cc_final: 0.7484 (mmmm) REVERT: J 435 ASP cc_start: 0.7502 (p0) cc_final: 0.6966 (p0) REVERT: J 441 GLN cc_start: 0.7224 (mt0) cc_final: 0.6836 (mt0) REVERT: J 444 LYS cc_start: 0.8019 (mmmm) cc_final: 0.7585 (mmmm) REVERT: J 446 TYR cc_start: 0.6806 (m-80) cc_final: 0.6467 (m-80) REVERT: J 447 GLN cc_start: 0.7367 (pt0) cc_final: 0.7079 (pt0) REVERT: Q 36 LYS cc_start: 0.8473 (mmtp) cc_final: 0.8182 (mmtp) REVERT: Q 42 ARG cc_start: 0.6242 (mtp-110) cc_final: 0.5727 (mtp-110) REVERT: Q 84 GLN cc_start: 0.7717 (tp40) cc_final: 0.7440 (tm-30) REVERT: R 56 SER cc_start: 0.7899 (t) cc_final: 0.7238 (p) REVERT: R 62 MET cc_start: 0.6491 (mmm) cc_final: 0.6118 (mmm) REVERT: R 79 ARG cc_start: 0.7357 (mtm-85) cc_final: 0.6916 (ttm-80) REVERT: R 84 ASN cc_start: 0.8598 (m-40) cc_final: 0.8070 (m110) REVERT: R 85 LYS cc_start: 0.8338 (mtmm) cc_final: 0.8035 (mmmm) REVERT: R 100 LEU cc_start: 0.8672 (mt) cc_final: 0.8316 (mt) REVERT: R 109 HIS cc_start: 0.7883 (m-70) cc_final: 0.6766 (m90) REVERT: R 113 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7177 (mm-30) REVERT: S 54 VAL cc_start: 0.8790 (t) cc_final: 0.8581 (m) REVERT: S 59 THR cc_start: 0.8442 (m) cc_final: 0.8058 (t) REVERT: S 93 LEU cc_start: 0.8403 (mt) cc_final: 0.8118 (mm) REVERT: S 95 LYS cc_start: 0.8400 (ttmt) cc_final: 0.8089 (ttmt) REVERT: T 43 LYS cc_start: 0.8747 (mttt) cc_final: 0.8382 (mttp) REVERT: T 59 MET cc_start: 0.8263 (tpp) cc_final: 0.7912 (tpp) REVERT: T 95 GLN cc_start: 0.8671 (tt0) cc_final: 0.8426 (tt0) REVERT: T 96 THR cc_start: 0.8583 (m) cc_final: 0.8080 (p) REVERT: T 108 LYS cc_start: 0.7790 (mtmm) cc_final: 0.7395 (mtmm) REVERT: T 120 LYS cc_start: 0.8135 (tttp) cc_final: 0.7794 (ttmm) REVERT: U 89 VAL cc_start: 0.8628 (t) cc_final: 0.8369 (p) REVERT: U 90 MET cc_start: 0.6204 (mmm) cc_final: 0.5757 (mmm) REVERT: U 126 LEU cc_start: 0.8193 (tp) cc_final: 0.7826 (tp) REVERT: U 131 ARG cc_start: 0.7968 (ttm170) cc_final: 0.7557 (mtp85) REVERT: V 71 THR cc_start: 0.8220 (m) cc_final: 0.7885 (p) REVERT: V 84 MET cc_start: 0.7128 (mmm) cc_final: 0.6865 (mmm) REVERT: V 92 ARG cc_start: 0.8514 (ptm-80) cc_final: 0.8295 (ptm-80) REVERT: W 41 TYR cc_start: 0.7691 (m-80) cc_final: 0.7225 (m-10) REVERT: W 63 ARG cc_start: 0.6463 (mmm-85) cc_final: 0.5827 (mmm-85) REVERT: W 96 SER cc_start: 0.8143 (p) cc_final: 0.7761 (m) REVERT: W 100 LEU cc_start: 0.7689 (mp) cc_final: 0.7465 (mm) REVERT: W 128 ARG cc_start: 0.8312 (mtp180) cc_final: 0.7982 (mtp-110) REVERT: W 129 ARG cc_start: 0.7754 (ttt180) cc_final: 0.7479 (ttt180) REVERT: X 30 THR cc_start: 0.8390 (OUTLIER) cc_final: 0.7815 (p) REVERT: X 66 ILE cc_start: 0.8742 (mt) cc_final: 0.8506 (mm) REVERT: X 77 LYS cc_start: 0.8504 (mtmm) cc_final: 0.8209 (mtmm) REVERT: X 84 MET cc_start: 0.7985 (tpt) cc_final: 0.7709 (tpp) REVERT: X 85 ASP cc_start: 0.8014 (m-30) cc_final: 0.7615 (m-30) REVERT: X 88 TYR cc_start: 0.8159 (m-10) cc_final: 0.7698 (m-80) outliers start: 98 outliers final: 71 residues processed: 1527 average time/residue: 0.2670 time to fit residues: 637.6016 Evaluate side-chains 1517 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 1442 time to evaluate : 1.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2094 ARG Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 397 ILE Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 169 GLN Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 243 LEU Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 148 optimal weight: 5.9990 chunk 444 optimal weight: 0.7980 chunk 245 optimal weight: 0.9990 chunk 253 optimal weight: 1.9990 chunk 254 optimal weight: 0.7980 chunk 408 optimal weight: 0.9990 chunk 288 optimal weight: 0.5980 chunk 145 optimal weight: 2.9990 chunk 480 optimal weight: 9.9990 chunk 39 optimal weight: 1.9990 chunk 88 optimal weight: 10.0000 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A 779 GLN A 902 ASN A1896 GLN A1956 HIS A2084 HIS A2181 ASN C 283 ASN ** E 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 GLN G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 408 GLN ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 392 ASN J 121 GLN J 275 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.121164 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.101584 restraints weight = 78645.532| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3355 r_free = 0.3355 target = 0.104757 restraints weight = 38903.933| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.106830 restraints weight = 22790.423| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.108215 restraints weight = 15205.943| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.109165 restraints weight = 11277.557| |-----------------------------------------------------------------------------| r_work (final): 0.3408 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7235 moved from start: 0.2590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 44224 Z= 0.156 Angle : 0.591 10.772 60880 Z= 0.313 Chirality : 0.043 0.321 6937 Planarity : 0.004 0.077 6837 Dihedral : 21.510 171.275 8214 Min Nonbonded Distance : 1.855 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 2.79 % Allowed : 15.62 % Favored : 81.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.62 (0.12), residues: 4651 helix: 1.83 (0.11), residues: 2356 sheet: 0.60 (0.19), residues: 694 loop : 0.27 (0.16), residues: 1601 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG X 78 TYR 0.028 0.001 TYR A 621 PHE 0.041 0.001 PHE C 241 TRP 0.058 0.003 TRP A 667 HIS 0.008 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00323 / 0.16 (44216) covalent geometry : angle 0.59039 / 0.31 (60871) hydrogen bonds : bond 0.04292 / 2.84 ( 2157) hydrogen bonds : angle 3.88352 / 2.79 ( 5922) metal coordination : bond 0.01043 / 0.45 ( 8) metal coordination : angle 1.76282 / 0.78 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1580 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 1467 time to evaluate : 1.404 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 619 ARG cc_start: 0.6272 (ptp-170) cc_final: 0.6062 (ptp-170) REVERT: A 644 GLU cc_start: 0.7272 (tp30) cc_final: 0.6749 (mm-30) REVERT: A 654 ILE cc_start: 0.8531 (mt) cc_final: 0.8257 (pt) REVERT: A 663 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7299 (mp0) REVERT: A 684 MET cc_start: 0.7476 (tpt) cc_final: 0.7244 (tpt) REVERT: A 686 LEU cc_start: 0.8288 (mt) cc_final: 0.8013 (mt) REVERT: A 688 ARG cc_start: 0.8264 (ttt180) cc_final: 0.7941 (tmt170) REVERT: A 733 GLN cc_start: 0.8368 (mm-40) cc_final: 0.8154 (mm-40) REVERT: A 742 TYR cc_start: 0.6548 (OUTLIER) cc_final: 0.5976 (m-80) REVERT: A 766 ASN cc_start: 0.7884 (m110) cc_final: 0.7277 (p0) REVERT: A 788 LEU cc_start: 0.8203 (mt) cc_final: 0.7670 (mt) REVERT: A 789 MET cc_start: 0.7161 (mmp) cc_final: 0.6868 (mmp) REVERT: A 793 MET cc_start: 0.7048 (mmm) cc_final: 0.6735 (mtt) REVERT: A 822 ASN cc_start: 0.8106 (t0) cc_final: 0.7805 (m-40) REVERT: A 827 LYS cc_start: 0.8499 (mtpt) cc_final: 0.8096 (mtpt) REVERT: A 828 ARG cc_start: 0.8385 (ttp-110) cc_final: 0.8164 (mtm110) REVERT: A 833 LEU cc_start: 0.7759 (mm) cc_final: 0.7384 (mm) REVERT: A 851 LYS cc_start: 0.8163 (mmtp) cc_final: 0.7769 (mmtp) REVERT: A 860 ARG cc_start: 0.6695 (ptp-110) cc_final: 0.6400 (ptp-110) REVERT: A 899 LYS cc_start: 0.7773 (mtmt) cc_final: 0.7197 (mtmm) REVERT: A 968 ARG cc_start: 0.8043 (ttm-80) cc_final: 0.7297 (mtp85) REVERT: A 1899 GLU cc_start: 0.7244 (mt-10) cc_final: 0.6948 (mt-10) REVERT: A 1902 GLU cc_start: 0.7408 (tp30) cc_final: 0.6917 (tp30) REVERT: A 1909 GLU cc_start: 0.6914 (mt-10) cc_final: 0.6601 (tp30) REVERT: A 1947 THR cc_start: 0.7881 (m) cc_final: 0.7648 (p) REVERT: A 1948 PHE cc_start: 0.7674 (t80) cc_final: 0.7120 (t80) REVERT: A 1952 THR cc_start: 0.7825 (p) cc_final: 0.7337 (p) REVERT: A 1963 GLN cc_start: 0.8096 (tp40) cc_final: 0.7270 (tm-30) REVERT: A 1967 ASP cc_start: 0.7636 (m-30) cc_final: 0.7255 (m-30) REVERT: A 1977 ILE cc_start: 0.8234 (mt) cc_final: 0.7946 (mm) REVERT: A 2002 ARG cc_start: 0.7838 (mtt90) cc_final: 0.7536 (mtm-85) REVERT: A 2026 CYS cc_start: 0.7229 (m) cc_final: 0.6847 (m) REVERT: A 2029 ARG cc_start: 0.7499 (mmm-85) cc_final: 0.7162 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8005 (mt) cc_final: 0.7746 (tp) REVERT: A 2041 ASP cc_start: 0.7405 (m-30) cc_final: 0.7124 (m-30) REVERT: A 2052 LEU cc_start: 0.8596 (mt) cc_final: 0.8311 (mt) REVERT: A 2069 THR cc_start: 0.6881 (p) cc_final: 0.6573 (t) REVERT: A 2101 LEU cc_start: 0.8399 (mt) cc_final: 0.8146 (mm) REVERT: A 2102 MET cc_start: 0.6939 (mmt) cc_final: 0.6675 (mmt) REVERT: A 2108 ASP cc_start: 0.7549 (t0) cc_final: 0.7310 (t0) REVERT: A 2110 ARG cc_start: 0.7557 (ttm110) cc_final: 0.7319 (ttp-110) REVERT: A 2131 ASP cc_start: 0.8054 (p0) cc_final: 0.7822 (p0) REVERT: A 2134 VAL cc_start: 0.8705 (t) cc_final: 0.8473 (p) REVERT: A 2168 SER cc_start: 0.7945 (m) cc_final: 0.7528 (t) REVERT: B 133 MET cc_start: 0.5631 (mmt) cc_final: 0.5375 (mmt) REVERT: C 72 ARG cc_start: 0.6894 (ttt180) cc_final: 0.6633 (ttt180) REVERT: C 73 GLN cc_start: 0.7671 (mt0) cc_final: 0.7135 (mm-40) REVERT: C 74 VAL cc_start: 0.8306 (m) cc_final: 0.8062 (p) REVERT: C 112 ILE cc_start: 0.7754 (OUTLIER) cc_final: 0.7337 (pt) REVERT: C 310 GLN cc_start: 0.8364 (mt0) cc_final: 0.7917 (mt0) REVERT: C 358 TYR cc_start: 0.7502 (t80) cc_final: 0.6916 (t80) REVERT: C 364 LYS cc_start: 0.7510 (ptmm) cc_final: 0.7013 (ptmt) REVERT: C 366 ILE cc_start: 0.8360 (tp) cc_final: 0.8077 (tt) REVERT: D 25 GLN cc_start: 0.8408 (tp40) cc_final: 0.7841 (tp40) REVERT: D 29 ASN cc_start: 0.8326 (m-40) cc_final: 0.8026 (m-40) REVERT: D 101 TYR cc_start: 0.7709 (t80) cc_final: 0.7376 (t80) REVERT: E 17 SER cc_start: 0.8461 (m) cc_final: 0.7831 (p) REVERT: E 37 SER cc_start: 0.8087 (m) cc_final: 0.7757 (p) REVERT: E 43 GLU cc_start: 0.6533 (mp0) cc_final: 0.5762 (mp0) REVERT: E 44 ASN cc_start: 0.7647 (t0) cc_final: 0.7050 (m110) REVERT: E 47 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6496 (mp0) REVERT: E 122 LEU cc_start: 0.8450 (tp) cc_final: 0.7964 (tp) REVERT: E 125 LYS cc_start: 0.7944 (mttt) cc_final: 0.7366 (mtmm) REVERT: E 132 GLU cc_start: 0.7394 (tt0) cc_final: 0.6791 (tt0) REVERT: E 134 GLU cc_start: 0.7772 (tt0) cc_final: 0.7360 (tt0) REVERT: E 168 LYS cc_start: 0.7720 (ttmt) cc_final: 0.7405 (mmmm) REVERT: E 177 PHE cc_start: 0.8239 (t80) cc_final: 0.7901 (t80) REVERT: E 180 LEU cc_start: 0.8208 (mt) cc_final: 0.7855 (mm) REVERT: E 184 ARG cc_start: 0.7482 (mtm-85) cc_final: 0.7156 (mtm-85) REVERT: E 189 ASP cc_start: 0.7427 (m-30) cc_final: 0.7050 (m-30) REVERT: E 190 VAL cc_start: 0.8160 (t) cc_final: 0.7736 (p) REVERT: E 209 TYR cc_start: 0.7939 (m-80) cc_final: 0.7623 (m-80) REVERT: E 229 HIS cc_start: 0.8072 (t70) cc_final: 0.7412 (t70) REVERT: E 231 LYS cc_start: 0.8176 (mttp) cc_final: 0.7531 (mttp) REVERT: E 232 LYS cc_start: 0.8145 (tptt) cc_final: 0.7861 (tptt) REVERT: E 245 VAL cc_start: 0.7898 (t) cc_final: 0.7512 (m) REVERT: E 247 ASN cc_start: 0.8105 (m-40) cc_final: 0.7895 (m-40) REVERT: E 278 GLU cc_start: 0.7250 (mm-30) cc_final: 0.6888 (tp30) REVERT: E 287 ILE cc_start: 0.7597 (mt) cc_final: 0.7279 (mm) REVERT: E 302 ASP cc_start: 0.6142 (t0) cc_final: 0.5769 (t0) REVERT: E 306 MET cc_start: 0.7464 (mmp) cc_final: 0.7216 (mmp) REVERT: E 332 ASN cc_start: 0.8221 (p0) cc_final: 0.7790 (p0) REVERT: E 369 GLN cc_start: 0.8031 (mp10) cc_final: 0.7760 (mp10) REVERT: E 371 MET cc_start: 0.8093 (mtt) cc_final: 0.7540 (mtt) REVERT: E 372 LYS cc_start: 0.8564 (mtpt) cc_final: 0.8325 (mtpt) REVERT: E 373 GLN cc_start: 0.8561 (mt0) cc_final: 0.8340 (mt0) REVERT: E 384 ILE cc_start: 0.8349 (mt) cc_final: 0.7824 (tt) REVERT: E 393 HIS cc_start: 0.8108 (t70) cc_final: 0.7061 (t70) REVERT: E 418 LYS cc_start: 0.7896 (ttmm) cc_final: 0.7643 (ttmm) REVERT: E 431 GLU cc_start: 0.7139 (mt-10) cc_final: 0.6908 (mm-30) REVERT: E 439 ASP cc_start: 0.7113 (p0) cc_final: 0.6699 (p0) REVERT: E 445 LYS cc_start: 0.7666 (mmtp) cc_final: 0.7385 (mmtp) REVERT: F 18 ARG cc_start: 0.7982 (mmm-85) cc_final: 0.7376 (mtp85) REVERT: F 38 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7673 (mm-30) REVERT: F 40 ARG cc_start: 0.6658 (mtt90) cc_final: 0.6276 (mtt90) REVERT: F 67 LYS cc_start: 0.7813 (tttp) cc_final: 0.7477 (tttp) REVERT: F 71 ARG cc_start: 0.7679 (tpp-160) cc_final: 0.7420 (tpp80) REVERT: F 90 MET cc_start: 0.8221 (mtm) cc_final: 0.7973 (mtm) REVERT: F 97 ASP cc_start: 0.7224 (m-30) cc_final: 0.6762 (t0) REVERT: F 101 THR cc_start: 0.7838 (m) cc_final: 0.7141 (p) REVERT: F 107 GLU cc_start: 0.6888 (mt-10) cc_final: 0.6605 (mt-10) REVERT: F 115 LYS cc_start: 0.7959 (mtmt) cc_final: 0.7597 (ptpt) REVERT: F 117 GLU cc_start: 0.6763 (tp30) cc_final: 0.6330 (tp30) REVERT: F 121 GLN cc_start: 0.8255 (mt0) cc_final: 0.7741 (mt0) REVERT: F 130 ARG cc_start: 0.7777 (ttm170) cc_final: 0.7141 (ttp80) REVERT: F 131 ILE cc_start: 0.8404 (mt) cc_final: 0.7981 (pt) REVERT: F 137 ILE cc_start: 0.8011 (tt) cc_final: 0.7637 (mt) REVERT: F 160 LYS cc_start: 0.7175 (ttpt) cc_final: 0.6638 (mmmt) REVERT: F 171 ILE cc_start: 0.8345 (mt) cc_final: 0.7997 (mm) REVERT: F 178 MET cc_start: 0.7459 (tpp) cc_final: 0.7141 (tpp) REVERT: F 184 LYS cc_start: 0.8193 (mmtm) cc_final: 0.7881 (mmtm) REVERT: F 188 GLN cc_start: 0.7431 (mt0) cc_final: 0.6965 (pt0) REVERT: F 197 LYS cc_start: 0.8576 (mtpp) cc_final: 0.8216 (mmmm) REVERT: F 202 ILE cc_start: 0.7880 (mt) cc_final: 0.7657 (mm) REVERT: F 207 ARG cc_start: 0.7271 (mtp85) cc_final: 0.6928 (mtp180) REVERT: F 216 ASP cc_start: 0.7094 (m-30) cc_final: 0.6657 (m-30) REVERT: F 258 LEU cc_start: 0.8001 (mt) cc_final: 0.7620 (mt) REVERT: F 276 ILE cc_start: 0.7902 (mt) cc_final: 0.7599 (mt) REVERT: F 279 LYS cc_start: 0.7858 (tppp) cc_final: 0.7552 (tptp) REVERT: F 286 GLU cc_start: 0.6742 (mt-10) cc_final: 0.6455 (mt-10) REVERT: F 341 GLN cc_start: 0.7675 (mm-40) cc_final: 0.7226 (mt0) REVERT: F 379 ASP cc_start: 0.7929 (t0) cc_final: 0.7653 (t0) REVERT: F 388 THR cc_start: 0.7955 (m) cc_final: 0.7732 (p) REVERT: F 389 VAL cc_start: 0.7680 (t) cc_final: 0.7270 (p) REVERT: F 391 THR cc_start: 0.8019 (m) cc_final: 0.7725 (p) REVERT: F 392 ARG cc_start: 0.7796 (ttp-110) cc_final: 0.7226 (ttp-110) REVERT: F 420 GLU cc_start: 0.7349 (tt0) cc_final: 0.6996 (tt0) REVERT: F 422 GLN cc_start: 0.7576 (mm-40) cc_final: 0.6962 (mm-40) REVERT: F 434 LEU cc_start: 0.7416 (mp) cc_final: 0.7073 (mp) REVERT: F 435 ASP cc_start: 0.7221 (p0) cc_final: 0.6593 (p0) REVERT: F 437 SER cc_start: 0.7809 (m) cc_final: 0.7608 (p) REVERT: F 444 LYS cc_start: 0.7876 (mmtp) cc_final: 0.7586 (mttm) REVERT: G 60 LYS cc_start: 0.7738 (ptmt) cc_final: 0.7173 (ptmt) REVERT: G 66 VAL cc_start: 0.8057 (t) cc_final: 0.7710 (m) REVERT: G 79 LEU cc_start: 0.7984 (mt) cc_final: 0.7636 (mt) REVERT: G 105 GLU cc_start: 0.7079 (mt-10) cc_final: 0.6764 (mt-10) REVERT: G 107 LYS cc_start: 0.7904 (pttt) cc_final: 0.7669 (pttt) REVERT: G 110 GLU cc_start: 0.7266 (tp30) cc_final: 0.7011 (tp30) REVERT: G 114 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6899 (mt-10) REVERT: G 126 GLU cc_start: 0.7330 (mt-10) cc_final: 0.6662 (mt-10) REVERT: G 128 LYS cc_start: 0.8050 (tttt) cc_final: 0.7630 (ttmm) REVERT: G 129 GLU cc_start: 0.6904 (tt0) cc_final: 0.6582 (mt-10) REVERT: G 132 GLU cc_start: 0.6987 (mt-10) cc_final: 0.6649 (mt-10) REVERT: G 173 ASP cc_start: 0.7064 (t0) cc_final: 0.6638 (p0) REVERT: G 176 ILE cc_start: 0.8260 (tp) cc_final: 0.7849 (tp) REVERT: G 206 CYS cc_start: 0.8515 (t) cc_final: 0.7711 (p) REVERT: G 212 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7270 (mm-30) REVERT: G 219 GLU cc_start: 0.7005 (tp30) cc_final: 0.6374 (tp30) REVERT: G 225 LYS cc_start: 0.8342 (mmpt) cc_final: 0.7951 (mmpt) REVERT: G 232 LYS cc_start: 0.8445 (mttt) cc_final: 0.7870 (mtmm) REVERT: G 244 ASP cc_start: 0.7375 (m-30) cc_final: 0.6677 (m-30) REVERT: G 249 ARG cc_start: 0.7622 (mtp85) cc_final: 0.7272 (mtp85) REVERT: G 259 MET cc_start: 0.6710 (mmt) cc_final: 0.6425 (mmt) REVERT: G 265 LYS cc_start: 0.7702 (ttpt) cc_final: 0.7243 (ttpp) REVERT: G 295 VAL cc_start: 0.8152 (t) cc_final: 0.7850 (m) REVERT: G 323 ILE cc_start: 0.8051 (OUTLIER) cc_final: 0.7681 (mt) REVERT: G 326 ILE cc_start: 0.8066 (mm) cc_final: 0.7661 (tp) REVERT: G 356 ASP cc_start: 0.6969 (t0) cc_final: 0.6633 (t0) REVERT: G 370 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7040 (mt-10) REVERT: G 372 LYS cc_start: 0.8025 (ttmt) cc_final: 0.7716 (ttpp) REVERT: G 378 ARG cc_start: 0.7724 (mmm160) cc_final: 0.7356 (mmm160) REVERT: G 381 THR cc_start: 0.8139 (m) cc_final: 0.7789 (p) REVERT: G 382 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6874 (mt-10) REVERT: G 384 ILE cc_start: 0.8422 (mt) cc_final: 0.8042 (pt) REVERT: G 404 ARG cc_start: 0.7575 (mtt90) cc_final: 0.7093 (ttm170) REVERT: G 415 LEU cc_start: 0.7870 (mt) cc_final: 0.7588 (mt) REVERT: G 432 GLU cc_start: 0.7005 (tt0) cc_final: 0.6733 (tt0) REVERT: G 439 ASP cc_start: 0.7525 (p0) cc_final: 0.7246 (p0) REVERT: G 441 LYS cc_start: 0.8308 (mttt) cc_final: 0.7989 (mttp) REVERT: G 445 LYS cc_start: 0.7935 (mttm) cc_final: 0.7634 (mttm) REVERT: H 20 GLU cc_start: 0.6979 (OUTLIER) cc_final: 0.6471 (mp0) REVERT: H 46 MET cc_start: 0.7250 (mtp) cc_final: 0.6835 (mtp) REVERT: H 53 ARG cc_start: 0.7856 (mtp180) cc_final: 0.7443 (mtp180) REVERT: H 71 ARG cc_start: 0.8190 (mmt90) cc_final: 0.7985 (mmt90) REVERT: H 90 MET cc_start: 0.7608 (mtm) cc_final: 0.7373 (ttm) REVERT: H 98 THR cc_start: 0.7965 (m) cc_final: 0.7521 (p) REVERT: H 113 MET cc_start: 0.6843 (ptt) cc_final: 0.6466 (ptp) REVERT: H 125 ARG cc_start: 0.6941 (ttm170) cc_final: 0.6729 (ttp-170) REVERT: H 133 GLU cc_start: 0.7196 (tt0) cc_final: 0.6800 (tt0) REVERT: H 146 GLN cc_start: 0.7630 (tm-30) cc_final: 0.7103 (tm-30) REVERT: H 163 LEU cc_start: 0.7872 (mt) cc_final: 0.7566 (mm) REVERT: H 167 GLU cc_start: 0.7389 (mt-10) cc_final: 0.6881 (mp0) REVERT: H 177 LYS cc_start: 0.7983 (ptpt) cc_final: 0.7630 (ptpt) REVERT: H 197 LYS cc_start: 0.8555 (mtpt) cc_final: 0.7915 (ttmm) REVERT: H 216 ASP cc_start: 0.6711 (OUTLIER) cc_final: 0.6373 (t0) REVERT: H 246 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7321 (mt-10) REVERT: H 248 ASP cc_start: 0.7196 (m-30) cc_final: 0.6758 (m-30) REVERT: H 274 GLU cc_start: 0.7333 (mt-10) cc_final: 0.7078 (mt-10) REVERT: H 275 GLN cc_start: 0.7454 (mm110) cc_final: 0.7210 (mm110) REVERT: H 277 ASN cc_start: 0.7597 (m-40) cc_final: 0.7212 (m-40) REVERT: H 282 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6657 (mm-30) REVERT: H 332 ILE cc_start: 0.8289 (mt) cc_final: 0.7971 (tt) REVERT: H 334 ARG cc_start: 0.7583 (ttp80) cc_final: 0.7224 (ttp80) REVERT: H 342 SER cc_start: 0.7209 (m) cc_final: 0.6815 (t) REVERT: H 352 ASP cc_start: 0.7223 (m-30) cc_final: 0.6859 (m-30) REVERT: H 369 GLN cc_start: 0.7711 (tp-100) cc_final: 0.7302 (tt0) REVERT: H 382 MET cc_start: 0.7002 (ttp) cc_final: 0.6721 (ttp) REVERT: H 385 ASP cc_start: 0.7849 (m-30) cc_final: 0.7543 (m-30) REVERT: H 392 ARG cc_start: 0.7627 (ttp80) cc_final: 0.7426 (ttp80) REVERT: H 404 GLN cc_start: 0.7376 (mt0) cc_final: 0.7069 (mt0) REVERT: H 416 ARG cc_start: 0.7566 (ptt90) cc_final: 0.7182 (ptt-90) REVERT: H 441 GLN cc_start: 0.7811 (mt0) cc_final: 0.7352 (mt0) REVERT: H 445 GLU cc_start: 0.7372 (mt-10) cc_final: 0.7089 (mt-10) REVERT: I 17 SER cc_start: 0.8287 (m) cc_final: 0.7549 (t) REVERT: I 21 VAL cc_start: 0.7779 (t) cc_final: 0.7552 (m) REVERT: I 44 ASN cc_start: 0.7623 (t0) cc_final: 0.7400 (t0) REVERT: I 54 GLU cc_start: 0.7463 (mm-30) cc_final: 0.7080 (mm-30) REVERT: I 76 LYS cc_start: 0.7523 (mtmm) cc_final: 0.7249 (mttp) REVERT: I 79 LEU cc_start: 0.8457 (mt) cc_final: 0.8161 (mm) REVERT: I 89 SER cc_start: 0.8009 (m) cc_final: 0.7784 (t) REVERT: I 114 GLU cc_start: 0.7225 (mt-10) cc_final: 0.6763 (mt-10) REVERT: I 138 LEU cc_start: 0.8390 (tp) cc_final: 0.8125 (tt) REVERT: I 142 GLU cc_start: 0.6840 (tm-30) cc_final: 0.6427 (tm-30) REVERT: I 154 ILE cc_start: 0.8180 (mt) cc_final: 0.7919 (mm) REVERT: I 157 VAL cc_start: 0.8708 (t) cc_final: 0.8405 (m) REVERT: I 165 LYS cc_start: 0.8093 (mttm) cc_final: 0.7439 (mmmm) REVERT: I 167 THR cc_start: 0.7661 (m) cc_final: 0.7227 (p) REVERT: I 168 LYS cc_start: 0.7864 (tttp) cc_final: 0.7469 (mtpp) REVERT: I 175 SER cc_start: 0.8246 (m) cc_final: 0.7926 (p) REVERT: I 176 ILE cc_start: 0.8297 (mt) cc_final: 0.7949 (mm) REVERT: I 182 LYS cc_start: 0.8001 (mttm) cc_final: 0.7660 (ttmm) REVERT: I 183 GLU cc_start: 0.7471 (mm-30) cc_final: 0.7013 (mm-30) REVERT: I 212 GLU cc_start: 0.7297 (pt0) cc_final: 0.6943 (pt0) REVERT: I 215 LEU cc_start: 0.8246 (tp) cc_final: 0.7917 (mt) REVERT: I 230 LYS cc_start: 0.8157 (mttm) cc_final: 0.7860 (mttp) REVERT: I 231 LYS cc_start: 0.8132 (mttt) cc_final: 0.7911 (mmmt) REVERT: I 249 ARG cc_start: 0.6914 (mtp85) cc_final: 0.6604 (mtt90) REVERT: I 258 SER cc_start: 0.8601 (m) cc_final: 0.8397 (p) REVERT: I 267 LYS cc_start: 0.8204 (ttpp) cc_final: 0.7880 (ttpp) REVERT: I 270 GLU cc_start: 0.6878 (mt-10) cc_final: 0.6637 (mt-10) REVERT: I 278 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7300 (mm-30) REVERT: I 279 ILE cc_start: 0.8074 (mt) cc_final: 0.7766 (mm) REVERT: I 303 GLU cc_start: 0.7389 (mm-30) cc_final: 0.7087 (mm-30) REVERT: I 311 CYS cc_start: 0.8043 (m) cc_final: 0.7449 (m) REVERT: I 317 ARG cc_start: 0.7090 (ttt90) cc_final: 0.6865 (tpt-90) REVERT: I 359 MET cc_start: 0.7280 (mtp) cc_final: 0.7067 (mtm) REVERT: I 399 THR cc_start: 0.8010 (m) cc_final: 0.7717 (p) REVERT: I 400 LYS cc_start: 0.8067 (mmtp) cc_final: 0.7786 (mmtm) REVERT: I 405 TYR cc_start: 0.7824 (t80) cc_final: 0.7083 (t80) REVERT: I 427 LYS cc_start: 0.8609 (tttt) cc_final: 0.8297 (tttp) REVERT: I 431 GLU cc_start: 0.6668 (tp30) cc_final: 0.5710 (tp30) REVERT: I 432 GLU cc_start: 0.7568 (tt0) cc_final: 0.7219 (tp30) REVERT: I 435 GLU cc_start: 0.7070 (mm-30) cc_final: 0.6499 (mm-30) REVERT: J 38 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7185 (mm-30) REVERT: J 40 ARG cc_start: 0.7412 (mtt90) cc_final: 0.7131 (mtt90) REVERT: J 46 MET cc_start: 0.7324 (mmt) cc_final: 0.6700 (mmm) REVERT: J 83 LYS cc_start: 0.8047 (mtmm) cc_final: 0.7547 (mtmm) REVERT: J 88 MET cc_start: 0.7451 (mmp) cc_final: 0.6992 (mmm) REVERT: J 113 MET cc_start: 0.8403 (ptt) cc_final: 0.8023 (ptp) REVERT: J 115 LYS cc_start: 0.7592 (mtpt) cc_final: 0.7378 (mtpt) REVERT: J 121 GLN cc_start: 0.7544 (mt0) cc_final: 0.7210 (mt0) REVERT: J 144 GLU cc_start: 0.7521 (tt0) cc_final: 0.7130 (tt0) REVERT: J 148 ASP cc_start: 0.6356 (m-30) cc_final: 0.6139 (m-30) REVERT: J 164 LYS cc_start: 0.8404 (pttt) cc_final: 0.7752 (ttpp) REVERT: J 168 MET cc_start: 0.7178 (ptp) cc_final: 0.6976 (ptp) REVERT: J 169 GLU cc_start: 0.7537 (tt0) cc_final: 0.7008 (tt0) REVERT: J 183 THR cc_start: 0.8156 (m) cc_final: 0.7765 (p) REVERT: J 201 LYS cc_start: 0.7812 (tttt) cc_final: 0.7525 (tttt) REVERT: J 236 LYS cc_start: 0.7602 (mtpt) cc_final: 0.7347 (mtpt) REVERT: J 252 SER cc_start: 0.7995 (p) cc_final: 0.7774 (m) REVERT: J 269 LYS cc_start: 0.7880 (mmtp) cc_final: 0.7557 (mmtp) REVERT: J 279 LYS cc_start: 0.8319 (tppt) cc_final: 0.7621 (mmmm) REVERT: J 288 LYS cc_start: 0.8370 (mttm) cc_final: 0.8037 (mtmm) REVERT: J 303 MET cc_start: 0.7218 (mmp) cc_final: 0.6408 (mmm) REVERT: J 307 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6796 (mm-30) REVERT: J 336 ARG cc_start: 0.7938 (mtp180) cc_final: 0.7246 (mtm180) REVERT: J 369 GLN cc_start: 0.7714 (tp-100) cc_final: 0.7433 (tp-100) REVERT: J 404 GLN cc_start: 0.7816 (mt0) cc_final: 0.7407 (mt0) REVERT: J 416 ARG cc_start: 0.7684 (ptt90) cc_final: 0.7126 (ptt-90) REVERT: J 420 GLU cc_start: 0.7387 (tt0) cc_final: 0.6838 (tt0) REVERT: J 422 GLN cc_start: 0.7886 (mm-40) cc_final: 0.7377 (mp-120) REVERT: J 427 LYS cc_start: 0.7780 (mttm) cc_final: 0.7492 (mmmm) REVERT: J 441 GLN cc_start: 0.7318 (mt0) cc_final: 0.6936 (mt0) REVERT: J 444 LYS cc_start: 0.8014 (mmmm) cc_final: 0.7607 (mmmm) REVERT: J 446 TYR cc_start: 0.6827 (m-80) cc_final: 0.6483 (m-80) REVERT: J 447 GLN cc_start: 0.7407 (pt0) cc_final: 0.7129 (pt0) REVERT: Q 36 LYS cc_start: 0.8489 (mmtp) cc_final: 0.8194 (mmtp) REVERT: Q 42 ARG cc_start: 0.6302 (mtp180) cc_final: 0.5754 (mtp-110) REVERT: Q 56 GLU cc_start: 0.7348 (tt0) cc_final: 0.6789 (mt-10) REVERT: Q 84 GLN cc_start: 0.7747 (tp40) cc_final: 0.7436 (tm-30) REVERT: R 56 SER cc_start: 0.7944 (t) cc_final: 0.7222 (p) REVERT: R 62 MET cc_start: 0.6464 (mmm) cc_final: 0.6127 (mmm) REVERT: R 79 ARG cc_start: 0.7370 (mtm-85) cc_final: 0.6916 (ttm-80) REVERT: R 84 ASN cc_start: 0.8632 (m-40) cc_final: 0.8141 (m110) REVERT: R 85 LYS cc_start: 0.8412 (mtmm) cc_final: 0.8007 (mmmm) REVERT: R 90 THR cc_start: 0.8285 (m) cc_final: 0.7967 (p) REVERT: R 100 LEU cc_start: 0.8663 (mt) cc_final: 0.8327 (mt) REVERT: R 113 GLU cc_start: 0.7459 (mm-30) cc_final: 0.7136 (mm-30) REVERT: S 59 THR cc_start: 0.8450 (m) cc_final: 0.8086 (t) REVERT: S 87 VAL cc_start: 0.8482 (t) cc_final: 0.8173 (m) REVERT: S 93 LEU cc_start: 0.8424 (mt) cc_final: 0.8168 (mm) REVERT: S 95 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8080 (ttmt) REVERT: T 43 LYS cc_start: 0.8750 (mttt) cc_final: 0.8366 (mttp) REVERT: T 47 GLN cc_start: 0.7693 (mt0) cc_final: 0.7399 (mt0) REVERT: T 59 MET cc_start: 0.8289 (tpp) cc_final: 0.7949 (tpp) REVERT: T 76 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7462 (mm-30) REVERT: T 96 THR cc_start: 0.8655 (m) cc_final: 0.8128 (p) REVERT: T 108 LYS cc_start: 0.7799 (mtmm) cc_final: 0.7320 (mtmm) REVERT: T 120 LYS cc_start: 0.8124 (tttp) cc_final: 0.7761 (ttmm) REVERT: U 89 VAL cc_start: 0.8616 (t) cc_final: 0.8385 (t) REVERT: U 90 MET cc_start: 0.6276 (mmm) cc_final: 0.5747 (mmm) REVERT: U 126 LEU cc_start: 0.8173 (tp) cc_final: 0.7833 (tp) REVERT: U 131 ARG cc_start: 0.7920 (ttm170) cc_final: 0.7607 (mtp85) REVERT: V 71 THR cc_start: 0.8222 (m) cc_final: 0.7902 (p) REVERT: W 41 TYR cc_start: 0.7691 (m-80) cc_final: 0.7231 (m-10) REVERT: W 63 ARG cc_start: 0.6638 (mmm-85) cc_final: 0.5918 (mmm-85) REVERT: W 74 ILE cc_start: 0.8652 (mt) cc_final: 0.8431 (mp) REVERT: W 92 LEU cc_start: 0.8059 (mt) cc_final: 0.7804 (mt) REVERT: W 96 SER cc_start: 0.8163 (p) cc_final: 0.7789 (m) REVERT: W 100 LEU cc_start: 0.7688 (mp) cc_final: 0.7458 (mm) REVERT: W 109 LEU cc_start: 0.8122 (mt) cc_final: 0.7869 (mt) REVERT: W 128 ARG cc_start: 0.8300 (mtp180) cc_final: 0.7967 (mtp-110) REVERT: X 30 THR cc_start: 0.8419 (OUTLIER) cc_final: 0.7868 (p) REVERT: X 66 ILE cc_start: 0.8778 (mt) cc_final: 0.8533 (mm) REVERT: X 78 ARG cc_start: 0.7841 (mtm-85) cc_final: 0.7479 (mtm180) REVERT: X 84 MET cc_start: 0.7994 (tpt) cc_final: 0.7757 (tpp) REVERT: X 85 ASP cc_start: 0.8028 (m-30) cc_final: 0.7495 (m-30) REVERT: X 88 TYR cc_start: 0.8172 (m-10) cc_final: 0.7692 (m-80) outliers start: 113 outliers final: 85 residues processed: 1500 average time/residue: 0.2654 time to fit residues: 624.5470 Evaluate side-chains 1528 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1437 time to evaluate : 1.085 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 679 MET Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 751 ILE Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain A residue 2189 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 243 LEU Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 73 GLU Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain W residue 68 GLN Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 263 optimal weight: 0.1980 chunk 201 optimal weight: 0.5980 chunk 445 optimal weight: 0.9990 chunk 0 optimal weight: 40.0000 chunk 109 optimal weight: 2.9990 chunk 378 optimal weight: 0.9990 chunk 440 optimal weight: 4.9990 chunk 2 optimal weight: 7.9990 chunk 57 optimal weight: 0.9980 chunk 461 optimal weight: 0.9980 chunk 356 optimal weight: 6.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A 902 ASN A1896 GLN ** A2027 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2084 HIS A2181 ASN E 115 ASN E 247 ASN F 44 GLN G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 392 ASN J 275 GLN R 47 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 95 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.121255 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3300 r_free = 0.3300 target = 0.101378 restraints weight = 78679.628| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.104623 restraints weight = 38898.002| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.106727 restraints weight = 22819.747| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.108126 restraints weight = 15286.275| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.109094 restraints weight = 11381.154| |-----------------------------------------------------------------------------| r_work (final): 0.3408 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7239 moved from start: 0.2765 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 44224 Z= 0.147 Angle : 0.589 11.452 60880 Z= 0.311 Chirality : 0.043 0.324 6937 Planarity : 0.004 0.076 6837 Dihedral : 21.512 170.946 8214 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 2.97 % Allowed : 16.41 % Favored : 80.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.56 (0.12), residues: 4651 helix: 1.80 (0.11), residues: 2348 sheet: 0.55 (0.19), residues: 685 loop : 0.26 (0.15), residues: 1618 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.027 0.000 ARG I 64 TYR 0.029 0.002 TYR S 57 PHE 0.025 0.001 PHE C 241 TRP 0.074 0.002 TRP A 667 HIS 0.008 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00303 / 0.15 (44216) covalent geometry : angle 0.58832 / 0.31 (60871) hydrogen bonds : bond 0.04218 / 2.80 ( 2157) hydrogen bonds : angle 3.84622 / 2.77 ( 5922) metal coordination : bond 0.00975 / 0.42 ( 8) metal coordination : angle 1.81856 / 0.81 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1593 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1473 time to evaluate : 1.210 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 619 ARG cc_start: 0.6143 (ptp-170) cc_final: 0.5879 (ptp-170) REVERT: A 644 GLU cc_start: 0.7261 (tp30) cc_final: 0.6928 (mm-30) REVERT: A 654 ILE cc_start: 0.8516 (mt) cc_final: 0.8276 (pt) REVERT: A 663 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7273 (mp0) REVERT: A 684 MET cc_start: 0.7421 (tpt) cc_final: 0.7177 (tpt) REVERT: A 686 LEU cc_start: 0.8290 (mt) cc_final: 0.8008 (mt) REVERT: A 733 GLN cc_start: 0.8375 (mm-40) cc_final: 0.8167 (mm-40) REVERT: A 742 TYR cc_start: 0.6486 (OUTLIER) cc_final: 0.5892 (m-80) REVERT: A 766 ASN cc_start: 0.7895 (m110) cc_final: 0.7315 (p0) REVERT: A 788 LEU cc_start: 0.8188 (mt) cc_final: 0.7821 (mt) REVERT: A 789 MET cc_start: 0.7249 (mmp) cc_final: 0.6847 (mmp) REVERT: A 822 ASN cc_start: 0.8155 (t0) cc_final: 0.7835 (m-40) REVERT: A 827 LYS cc_start: 0.8489 (mtpt) cc_final: 0.8079 (mtpt) REVERT: A 828 ARG cc_start: 0.8353 (ttp-110) cc_final: 0.8042 (ttp-110) REVERT: A 833 LEU cc_start: 0.7745 (mm) cc_final: 0.7363 (mm) REVERT: A 851 LYS cc_start: 0.8133 (mmtp) cc_final: 0.7809 (mmtp) REVERT: A 860 ARG cc_start: 0.6668 (ptp-110) cc_final: 0.6366 (ptp-110) REVERT: A 968 ARG cc_start: 0.8053 (ttm-80) cc_final: 0.7126 (mtp85) REVERT: A 1899 GLU cc_start: 0.7226 (mt-10) cc_final: 0.6941 (mt-10) REVERT: A 1902 GLU cc_start: 0.7402 (tp30) cc_final: 0.6931 (tp30) REVERT: A 1909 GLU cc_start: 0.6899 (mt-10) cc_final: 0.6562 (tp30) REVERT: A 1947 THR cc_start: 0.7894 (m) cc_final: 0.7639 (p) REVERT: A 1948 PHE cc_start: 0.7674 (t80) cc_final: 0.7138 (t80) REVERT: A 1952 THR cc_start: 0.7873 (p) cc_final: 0.7341 (p) REVERT: A 1963 GLN cc_start: 0.8116 (tp40) cc_final: 0.7284 (tm-30) REVERT: A 1967 ASP cc_start: 0.7609 (m-30) cc_final: 0.7346 (m-30) REVERT: A 1977 ILE cc_start: 0.8188 (mt) cc_final: 0.7977 (mm) REVERT: A 1984 GLU cc_start: 0.6981 (tp30) cc_final: 0.6743 (tp30) REVERT: A 2002 ARG cc_start: 0.7848 (mtt90) cc_final: 0.7529 (mtm-85) REVERT: A 2026 CYS cc_start: 0.7245 (m) cc_final: 0.6799 (m) REVERT: A 2029 ARG cc_start: 0.7421 (mmm-85) cc_final: 0.7135 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8018 (mt) cc_final: 0.7808 (tp) REVERT: A 2041 ASP cc_start: 0.7360 (m-30) cc_final: 0.7135 (m-30) REVERT: A 2048 LEU cc_start: 0.8474 (tp) cc_final: 0.8196 (mt) REVERT: A 2069 THR cc_start: 0.6869 (p) cc_final: 0.6591 (t) REVERT: A 2101 LEU cc_start: 0.8386 (mt) cc_final: 0.8140 (mm) REVERT: A 2131 ASP cc_start: 0.8059 (p0) cc_final: 0.7807 (p0) REVERT: A 2134 VAL cc_start: 0.8699 (t) cc_final: 0.8484 (p) REVERT: B 133 MET cc_start: 0.5612 (mmt) cc_final: 0.5354 (mmt) REVERT: C 49 LYS cc_start: 0.7347 (tptp) cc_final: 0.7097 (tptp) REVERT: C 73 GLN cc_start: 0.7702 (mt0) cc_final: 0.7155 (mm-40) REVERT: C 74 VAL cc_start: 0.8311 (m) cc_final: 0.8039 (p) REVERT: C 112 ILE cc_start: 0.7812 (OUTLIER) cc_final: 0.7567 (pt) REVERT: C 160 TYR cc_start: 0.6002 (m-80) cc_final: 0.5394 (m-10) REVERT: C 188 ILE cc_start: 0.8653 (mt) cc_final: 0.8214 (mm) REVERT: C 286 ASP cc_start: 0.7618 (m-30) cc_final: 0.7378 (t0) REVERT: C 310 GLN cc_start: 0.8376 (mt0) cc_final: 0.7933 (mt0) REVERT: C 332 ARG cc_start: 0.7742 (tpt-90) cc_final: 0.7541 (tpp-160) REVERT: C 338 ARG cc_start: 0.7395 (tpm170) cc_final: 0.7102 (tpm170) REVERT: C 358 TYR cc_start: 0.7499 (t80) cc_final: 0.6903 (t80) REVERT: C 364 LYS cc_start: 0.7547 (ptmm) cc_final: 0.6981 (ptmt) REVERT: C 366 ILE cc_start: 0.8409 (tp) cc_final: 0.8124 (tt) REVERT: D 25 GLN cc_start: 0.8390 (tp40) cc_final: 0.7829 (tp40) REVERT: D 29 ASN cc_start: 0.8341 (m-40) cc_final: 0.8034 (m-40) REVERT: D 101 TYR cc_start: 0.7657 (t80) cc_final: 0.7372 (t80) REVERT: E 17 SER cc_start: 0.8485 (m) cc_final: 0.7865 (p) REVERT: E 37 SER cc_start: 0.8115 (m) cc_final: 0.7767 (p) REVERT: E 43 GLU cc_start: 0.6547 (mp0) cc_final: 0.5731 (mp0) REVERT: E 44 ASN cc_start: 0.7663 (t0) cc_final: 0.7002 (m110) REVERT: E 47 GLU cc_start: 0.6984 (mt-10) cc_final: 0.6567 (mp0) REVERT: E 122 LEU cc_start: 0.8534 (tp) cc_final: 0.8018 (tp) REVERT: E 125 LYS cc_start: 0.7966 (mttt) cc_final: 0.7380 (mtmm) REVERT: E 132 GLU cc_start: 0.7355 (tt0) cc_final: 0.6808 (tt0) REVERT: E 168 LYS cc_start: 0.7711 (ttmt) cc_final: 0.7384 (mmmm) REVERT: E 177 PHE cc_start: 0.8159 (t80) cc_final: 0.7871 (t80) REVERT: E 180 LEU cc_start: 0.8226 (mt) cc_final: 0.7883 (mm) REVERT: E 184 ARG cc_start: 0.7476 (mtm-85) cc_final: 0.7200 (mtm-85) REVERT: E 189 ASP cc_start: 0.7408 (m-30) cc_final: 0.7129 (m-30) REVERT: E 190 VAL cc_start: 0.8178 (t) cc_final: 0.7749 (p) REVERT: E 229 HIS cc_start: 0.8062 (t70) cc_final: 0.7439 (t70) REVERT: E 231 LYS cc_start: 0.8148 (mttp) cc_final: 0.7525 (mttp) REVERT: E 232 LYS cc_start: 0.8173 (tptt) cc_final: 0.7896 (tptt) REVERT: E 245 VAL cc_start: 0.7912 (t) cc_final: 0.7541 (m) REVERT: E 247 ASN cc_start: 0.8019 (m110) cc_final: 0.7806 (m110) REVERT: E 278 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6875 (tp30) REVERT: E 287 ILE cc_start: 0.7619 (mt) cc_final: 0.7303 (mm) REVERT: E 306 MET cc_start: 0.7403 (mmp) cc_final: 0.7141 (mmp) REVERT: E 332 ASN cc_start: 0.8266 (p0) cc_final: 0.7822 (p0) REVERT: E 361 ILE cc_start: 0.8372 (mt) cc_final: 0.8114 (mm) REVERT: E 369 GLN cc_start: 0.8040 (mp10) cc_final: 0.7780 (mp10) REVERT: E 371 MET cc_start: 0.8059 (mtt) cc_final: 0.7800 (mmm) REVERT: E 372 LYS cc_start: 0.8542 (mtpt) cc_final: 0.8296 (mtpt) REVERT: E 373 GLN cc_start: 0.8544 (mt0) cc_final: 0.8306 (mt0) REVERT: E 384 ILE cc_start: 0.8321 (mt) cc_final: 0.7838 (tt) REVERT: E 393 HIS cc_start: 0.8094 (t70) cc_final: 0.6942 (t70) REVERT: E 403 LEU cc_start: 0.8021 (tt) cc_final: 0.7700 (tp) REVERT: E 418 LYS cc_start: 0.7914 (ttmm) cc_final: 0.7646 (ttmm) REVERT: E 431 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6888 (mm-30) REVERT: E 439 ASP cc_start: 0.7169 (p0) cc_final: 0.6760 (p0) REVERT: E 445 LYS cc_start: 0.7676 (mmtp) cc_final: 0.7378 (mmtp) REVERT: F 18 ARG cc_start: 0.7961 (mmm-85) cc_final: 0.7367 (mtp85) REVERT: F 38 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7637 (mm-30) REVERT: F 67 LYS cc_start: 0.7799 (tttp) cc_final: 0.7495 (tttp) REVERT: F 71 ARG cc_start: 0.7646 (tpp-160) cc_final: 0.7412 (tpp80) REVERT: F 90 MET cc_start: 0.8221 (mtm) cc_final: 0.7957 (mtm) REVERT: F 97 ASP cc_start: 0.7212 (m-30) cc_final: 0.6765 (t0) REVERT: F 101 THR cc_start: 0.7808 (m) cc_final: 0.7148 (p) REVERT: F 107 GLU cc_start: 0.6872 (mt-10) cc_final: 0.6571 (mt-10) REVERT: F 115 LYS cc_start: 0.7950 (mtmt) cc_final: 0.7684 (ptpt) REVERT: F 117 GLU cc_start: 0.6751 (tp30) cc_final: 0.6317 (tp30) REVERT: F 121 GLN cc_start: 0.8238 (mt0) cc_final: 0.7682 (mt0) REVERT: F 130 ARG cc_start: 0.7797 (ttm170) cc_final: 0.7179 (ttp80) REVERT: F 131 ILE cc_start: 0.8419 (mt) cc_final: 0.8024 (pt) REVERT: F 137 ILE cc_start: 0.7984 (tt) cc_final: 0.7591 (mt) REVERT: F 160 LYS cc_start: 0.7166 (ttpt) cc_final: 0.6656 (mmmt) REVERT: F 171 ILE cc_start: 0.8354 (mt) cc_final: 0.8005 (mm) REVERT: F 178 MET cc_start: 0.7429 (tpp) cc_final: 0.7135 (tpp) REVERT: F 184 LYS cc_start: 0.8168 (mmtm) cc_final: 0.7871 (mmtm) REVERT: F 188 GLN cc_start: 0.7448 (mt0) cc_final: 0.7023 (pt0) REVERT: F 202 ILE cc_start: 0.7874 (mt) cc_final: 0.7637 (mm) REVERT: F 207 ARG cc_start: 0.7268 (mtp85) cc_final: 0.6963 (mtp180) REVERT: F 216 ASP cc_start: 0.7077 (m-30) cc_final: 0.6645 (m-30) REVERT: F 258 LEU cc_start: 0.8037 (mt) cc_final: 0.7644 (mt) REVERT: F 276 ILE cc_start: 0.7905 (mt) cc_final: 0.7580 (mt) REVERT: F 279 LYS cc_start: 0.7866 (tppp) cc_final: 0.7513 (tptp) REVERT: F 286 GLU cc_start: 0.6708 (mt-10) cc_final: 0.6432 (mt-10) REVERT: F 341 GLN cc_start: 0.7657 (mm-40) cc_final: 0.7220 (mt0) REVERT: F 368 LYS cc_start: 0.8412 (ttmt) cc_final: 0.7986 (ttmt) REVERT: F 379 ASP cc_start: 0.7945 (t0) cc_final: 0.7674 (t0) REVERT: F 388 THR cc_start: 0.7884 (m) cc_final: 0.7440 (p) REVERT: F 389 VAL cc_start: 0.7581 (t) cc_final: 0.7208 (p) REVERT: F 391 THR cc_start: 0.7942 (m) cc_final: 0.7207 (p) REVERT: F 392 ARG cc_start: 0.7673 (ttp-110) cc_final: 0.7142 (ttp-110) REVERT: F 420 GLU cc_start: 0.7315 (tt0) cc_final: 0.6906 (tt0) REVERT: F 422 GLN cc_start: 0.7605 (mm-40) cc_final: 0.6971 (mm-40) REVERT: F 434 LEU cc_start: 0.7390 (mp) cc_final: 0.7021 (mp) REVERT: F 435 ASP cc_start: 0.7216 (p0) cc_final: 0.6545 (p0) REVERT: F 444 LYS cc_start: 0.7831 (mmtp) cc_final: 0.7540 (mttm) REVERT: G 43 GLU cc_start: 0.6695 (mp0) cc_final: 0.6046 (mp0) REVERT: G 60 LYS cc_start: 0.7755 (ptmt) cc_final: 0.7135 (ptmt) REVERT: G 66 VAL cc_start: 0.8070 (t) cc_final: 0.7696 (m) REVERT: G 79 LEU cc_start: 0.7977 (mt) cc_final: 0.7636 (mt) REVERT: G 107 LYS cc_start: 0.7910 (pttt) cc_final: 0.7619 (pttt) REVERT: G 110 GLU cc_start: 0.7222 (tp30) cc_final: 0.6433 (tp30) REVERT: G 114 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6668 (mt-10) REVERT: G 126 GLU cc_start: 0.7309 (mt-10) cc_final: 0.6692 (mt-10) REVERT: G 128 LYS cc_start: 0.8037 (tttt) cc_final: 0.7682 (ttmm) REVERT: G 129 GLU cc_start: 0.6856 (tt0) cc_final: 0.6481 (mt-10) REVERT: G 132 GLU cc_start: 0.7021 (mt-10) cc_final: 0.6632 (mt-10) REVERT: G 134 GLU cc_start: 0.7648 (tm-30) cc_final: 0.7315 (tm-30) REVERT: G 173 ASP cc_start: 0.7101 (t0) cc_final: 0.6513 (p0) REVERT: G 176 ILE cc_start: 0.8365 (tp) cc_final: 0.7915 (tp) REVERT: G 183 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7508 (mm-30) REVERT: G 194 GLU cc_start: 0.6668 (tp30) cc_final: 0.6086 (tp30) REVERT: G 206 CYS cc_start: 0.8488 (t) cc_final: 0.7682 (p) REVERT: G 209 TYR cc_start: 0.7005 (m-80) cc_final: 0.6640 (m-80) REVERT: G 212 GLU cc_start: 0.7622 (mm-30) cc_final: 0.7272 (mm-30) REVERT: G 219 GLU cc_start: 0.7039 (tp30) cc_final: 0.6420 (tp30) REVERT: G 225 LYS cc_start: 0.8367 (mmpt) cc_final: 0.7972 (mmpt) REVERT: G 231 LYS cc_start: 0.8276 (ptmt) cc_final: 0.8010 (ptmt) REVERT: G 232 LYS cc_start: 0.8446 (mttt) cc_final: 0.7899 (mtmm) REVERT: G 244 ASP cc_start: 0.7360 (m-30) cc_final: 0.6681 (m-30) REVERT: G 249 ARG cc_start: 0.7597 (mtp85) cc_final: 0.7259 (mtp85) REVERT: G 259 MET cc_start: 0.6672 (mmt) cc_final: 0.6377 (mmt) REVERT: G 265 LYS cc_start: 0.7639 (ttpt) cc_final: 0.7252 (ttpp) REVERT: G 295 VAL cc_start: 0.8183 (t) cc_final: 0.7928 (m) REVERT: G 323 ILE cc_start: 0.8034 (OUTLIER) cc_final: 0.7691 (mt) REVERT: G 326 ILE cc_start: 0.8088 (mm) cc_final: 0.7677 (tp) REVERT: G 356 ASP cc_start: 0.6943 (t0) cc_final: 0.6613 (t0) REVERT: G 370 GLU cc_start: 0.7499 (mt-10) cc_final: 0.6900 (mt-10) REVERT: G 372 LYS cc_start: 0.8026 (ttmt) cc_final: 0.7701 (ttpp) REVERT: G 378 ARG cc_start: 0.7726 (mmm160) cc_final: 0.7365 (mmm160) REVERT: G 381 THR cc_start: 0.8126 (m) cc_final: 0.7789 (p) REVERT: G 382 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6847 (mt-10) REVERT: G 384 ILE cc_start: 0.8440 (mt) cc_final: 0.8079 (pt) REVERT: G 415 LEU cc_start: 0.7882 (mt) cc_final: 0.7584 (mt) REVERT: G 418 LYS cc_start: 0.8195 (mtpt) cc_final: 0.7970 (mtpt) REVERT: G 439 ASP cc_start: 0.7481 (p0) cc_final: 0.7261 (p0) REVERT: G 441 LYS cc_start: 0.8320 (mttt) cc_final: 0.7966 (mttp) REVERT: G 445 LYS cc_start: 0.7929 (mttm) cc_final: 0.7612 (mttm) REVERT: H 20 GLU cc_start: 0.6954 (OUTLIER) cc_final: 0.6448 (mp0) REVERT: H 46 MET cc_start: 0.7188 (mtp) cc_final: 0.6808 (mtp) REVERT: H 53 ARG cc_start: 0.7856 (mtp180) cc_final: 0.7450 (mtp180) REVERT: H 90 MET cc_start: 0.7551 (mtm) cc_final: 0.7283 (ttm) REVERT: H 98 THR cc_start: 0.8014 (m) cc_final: 0.7570 (p) REVERT: H 113 MET cc_start: 0.6842 (ptt) cc_final: 0.6532 (ptp) REVERT: H 133 GLU cc_start: 0.7177 (tt0) cc_final: 0.6782 (tt0) REVERT: H 146 GLN cc_start: 0.7663 (tm-30) cc_final: 0.7244 (tm-30) REVERT: H 162 THR cc_start: 0.8226 (m) cc_final: 0.7632 (p) REVERT: H 163 LEU cc_start: 0.7885 (mt) cc_final: 0.7552 (mm) REVERT: H 167 GLU cc_start: 0.7343 (mt-10) cc_final: 0.6874 (mp0) REVERT: H 177 LYS cc_start: 0.7978 (ptpt) cc_final: 0.7654 (ptpt) REVERT: H 194 THR cc_start: 0.8603 (t) cc_final: 0.8375 (p) REVERT: H 197 LYS cc_start: 0.8514 (mtpt) cc_final: 0.7864 (ttmm) REVERT: H 216 ASP cc_start: 0.6704 (OUTLIER) cc_final: 0.6453 (t70) REVERT: H 246 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7050 (mt-10) REVERT: H 248 ASP cc_start: 0.7186 (m-30) cc_final: 0.6694 (m-30) REVERT: H 249 VAL cc_start: 0.7902 (p) cc_final: 0.7570 (t) REVERT: H 274 GLU cc_start: 0.7294 (mt-10) cc_final: 0.7072 (mt-10) REVERT: H 275 GLN cc_start: 0.7416 (mm110) cc_final: 0.7171 (mm110) REVERT: H 277 ASN cc_start: 0.7589 (m-40) cc_final: 0.7234 (m-40) REVERT: H 282 GLU cc_start: 0.7029 (mt-10) cc_final: 0.6261 (mm-30) REVERT: H 332 ILE cc_start: 0.8298 (mt) cc_final: 0.7954 (tt) REVERT: H 334 ARG cc_start: 0.7498 (ttp80) cc_final: 0.7212 (ttp80) REVERT: H 342 SER cc_start: 0.7241 (m) cc_final: 0.6875 (t) REVERT: H 352 ASP cc_start: 0.7225 (m-30) cc_final: 0.6890 (m-30) REVERT: H 369 GLN cc_start: 0.7716 (tp-100) cc_final: 0.7325 (tt0) REVERT: H 382 MET cc_start: 0.6952 (ttp) cc_final: 0.6700 (ttp) REVERT: H 385 ASP cc_start: 0.7819 (m-30) cc_final: 0.7517 (m-30) REVERT: H 392 ARG cc_start: 0.7635 (ttp80) cc_final: 0.7432 (ttp80) REVERT: H 404 GLN cc_start: 0.7372 (mt0) cc_final: 0.7094 (mt0) REVERT: H 416 ARG cc_start: 0.7524 (ptt90) cc_final: 0.7102 (ptt-90) REVERT: H 422 GLN cc_start: 0.7802 (mm110) cc_final: 0.7535 (mm110) REVERT: H 441 GLN cc_start: 0.7790 (mt0) cc_final: 0.7523 (mt0) REVERT: I 17 SER cc_start: 0.8295 (m) cc_final: 0.7503 (t) REVERT: I 21 VAL cc_start: 0.7763 (t) cc_final: 0.7484 (m) REVERT: I 44 ASN cc_start: 0.7606 (t0) cc_final: 0.7397 (t0) REVERT: I 54 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7071 (mm-30) REVERT: I 76 LYS cc_start: 0.7581 (mtmm) cc_final: 0.7264 (mttp) REVERT: I 79 LEU cc_start: 0.8496 (mt) cc_final: 0.8209 (mm) REVERT: I 89 SER cc_start: 0.7999 (m) cc_final: 0.7749 (t) REVERT: I 114 GLU cc_start: 0.7173 (mt-10) cc_final: 0.6711 (mt-10) REVERT: I 138 LEU cc_start: 0.8411 (tp) cc_final: 0.8092 (tt) REVERT: I 142 GLU cc_start: 0.6827 (tm-30) cc_final: 0.6393 (tm-30) REVERT: I 157 VAL cc_start: 0.8728 (t) cc_final: 0.8411 (m) REVERT: I 165 LYS cc_start: 0.8066 (mttm) cc_final: 0.7536 (mmmm) REVERT: I 167 THR cc_start: 0.7660 (m) cc_final: 0.7262 (p) REVERT: I 168 LYS cc_start: 0.7872 (tttp) cc_final: 0.7502 (mtpp) REVERT: I 175 SER cc_start: 0.8213 (m) cc_final: 0.7902 (p) REVERT: I 176 ILE cc_start: 0.8322 (mt) cc_final: 0.7909 (mm) REVERT: I 182 LYS cc_start: 0.7964 (mttm) cc_final: 0.7635 (ttmm) REVERT: I 183 GLU cc_start: 0.7433 (mm-30) cc_final: 0.7000 (mm-30) REVERT: I 212 GLU cc_start: 0.7281 (pt0) cc_final: 0.6936 (pt0) REVERT: I 215 LEU cc_start: 0.8233 (tp) cc_final: 0.7882 (mt) REVERT: I 219 GLU cc_start: 0.7562 (tp30) cc_final: 0.7187 (tp30) REVERT: I 231 LYS cc_start: 0.8134 (mttt) cc_final: 0.7923 (mmmt) REVERT: I 232 LYS cc_start: 0.7852 (tppt) cc_final: 0.7525 (ttmm) REVERT: I 267 LYS cc_start: 0.8186 (ttpp) cc_final: 0.7855 (ttpp) REVERT: I 278 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7320 (mm-30) REVERT: I 279 ILE cc_start: 0.8080 (mt) cc_final: 0.7751 (mm) REVERT: I 311 CYS cc_start: 0.8031 (m) cc_final: 0.7446 (m) REVERT: I 316 HIS cc_start: 0.6399 (m170) cc_final: 0.6184 (m170) REVERT: I 339 ARG cc_start: 0.7856 (mmm160) cc_final: 0.7185 (mtp85) REVERT: I 399 THR cc_start: 0.8018 (m) cc_final: 0.7738 (p) REVERT: I 400 LYS cc_start: 0.8051 (mmtp) cc_final: 0.7769 (mmtm) REVERT: I 405 TYR cc_start: 0.7827 (t80) cc_final: 0.7092 (t80) REVERT: I 427 LYS cc_start: 0.8600 (tttt) cc_final: 0.8363 (tttp) REVERT: I 432 GLU cc_start: 0.7563 (tt0) cc_final: 0.7269 (tp30) REVERT: J 26 SER cc_start: 0.7971 (m) cc_final: 0.7686 (p) REVERT: J 38 GLU cc_start: 0.7358 (mm-30) cc_final: 0.6998 (mm-30) REVERT: J 40 ARG cc_start: 0.7435 (mtt90) cc_final: 0.7172 (mtt90) REVERT: J 46 MET cc_start: 0.7283 (mmt) cc_final: 0.6599 (mmt) REVERT: J 83 LYS cc_start: 0.8015 (mtmm) cc_final: 0.7591 (mtmm) REVERT: J 88 MET cc_start: 0.7416 (mmp) cc_final: 0.6972 (mmm) REVERT: J 113 MET cc_start: 0.8396 (ptt) cc_final: 0.8054 (ptp) REVERT: J 115 LYS cc_start: 0.7600 (mtpt) cc_final: 0.7323 (mtpt) REVERT: J 121 GLN cc_start: 0.7587 (mt0) cc_final: 0.7225 (mt0) REVERT: J 144 GLU cc_start: 0.7411 (tt0) cc_final: 0.7069 (tt0) REVERT: J 148 ASP cc_start: 0.6379 (m-30) cc_final: 0.6126 (m-30) REVERT: J 164 LYS cc_start: 0.8414 (pttt) cc_final: 0.7757 (ttpp) REVERT: J 168 MET cc_start: 0.7073 (ptp) cc_final: 0.6640 (ptt) REVERT: J 169 GLU cc_start: 0.7482 (tt0) cc_final: 0.6980 (tt0) REVERT: J 183 THR cc_start: 0.8116 (m) cc_final: 0.7742 (p) REVERT: J 201 LYS cc_start: 0.7844 (tttt) cc_final: 0.7564 (tttt) REVERT: J 236 LYS cc_start: 0.7569 (mtpt) cc_final: 0.7318 (mtpt) REVERT: J 269 LYS cc_start: 0.7827 (mmtp) cc_final: 0.7498 (mmtp) REVERT: J 288 LYS cc_start: 0.8359 (mttm) cc_final: 0.8033 (mtmm) REVERT: J 303 MET cc_start: 0.7203 (mmp) cc_final: 0.6354 (mmm) REVERT: J 307 GLU cc_start: 0.7037 (mt-10) cc_final: 0.6834 (mm-30) REVERT: J 336 ARG cc_start: 0.7943 (mtp180) cc_final: 0.7431 (mtm180) REVERT: J 404 GLN cc_start: 0.7765 (mt0) cc_final: 0.7361 (mt0) REVERT: J 420 GLU cc_start: 0.7332 (tt0) cc_final: 0.6843 (tt0) REVERT: J 422 GLN cc_start: 0.7901 (mm-40) cc_final: 0.7436 (mp-120) REVERT: J 427 LYS cc_start: 0.7722 (mttm) cc_final: 0.7425 (mmmm) REVERT: J 441 GLN cc_start: 0.7331 (mt0) cc_final: 0.6960 (mt0) REVERT: J 444 LYS cc_start: 0.7980 (mmmm) cc_final: 0.7582 (mmmm) REVERT: J 446 TYR cc_start: 0.6783 (m-80) cc_final: 0.6447 (m-80) REVERT: J 447 GLN cc_start: 0.7351 (pt0) cc_final: 0.7086 (pt0) REVERT: Q 36 LYS cc_start: 0.8485 (mmtp) cc_final: 0.8203 (mmtp) REVERT: Q 42 ARG cc_start: 0.6302 (mtp180) cc_final: 0.5780 (mtp180) REVERT: Q 56 GLU cc_start: 0.7349 (tt0) cc_final: 0.6794 (mt-10) REVERT: Q 84 GLN cc_start: 0.7723 (tp40) cc_final: 0.7381 (tm-30) REVERT: R 56 SER cc_start: 0.7996 (t) cc_final: 0.7256 (p) REVERT: R 62 MET cc_start: 0.6378 (mmm) cc_final: 0.6070 (mmm) REVERT: R 79 ARG cc_start: 0.7363 (mtm-85) cc_final: 0.6919 (ttm-80) REVERT: R 84 ASN cc_start: 0.8605 (m-40) cc_final: 0.8018 (m110) REVERT: R 90 THR cc_start: 0.8267 (m) cc_final: 0.7951 (p) REVERT: R 100 LEU cc_start: 0.8629 (mt) cc_final: 0.8291 (mt) REVERT: R 113 GLU cc_start: 0.7399 (mm-30) cc_final: 0.7051 (mm-30) REVERT: S 54 VAL cc_start: 0.8828 (t) cc_final: 0.8601 (m) REVERT: S 59 THR cc_start: 0.8442 (m) cc_final: 0.8090 (t) REVERT: S 87 VAL cc_start: 0.8517 (t) cc_final: 0.8198 (m) REVERT: S 93 LEU cc_start: 0.8427 (mt) cc_final: 0.8186 (mm) REVERT: S 95 LYS cc_start: 0.8381 (ttmt) cc_final: 0.8078 (ttmt) REVERT: T 43 LYS cc_start: 0.8740 (mttt) cc_final: 0.8372 (mttp) REVERT: T 47 GLN cc_start: 0.7702 (mt0) cc_final: 0.7380 (mt0) REVERT: T 59 MET cc_start: 0.8264 (tpp) cc_final: 0.7912 (tpp) REVERT: T 76 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7375 (mm-30) REVERT: T 95 GLN cc_start: 0.8665 (tt0) cc_final: 0.8295 (tp40) REVERT: T 96 THR cc_start: 0.8621 (m) cc_final: 0.8207 (p) REVERT: T 108 LYS cc_start: 0.7766 (mtmm) cc_final: 0.7285 (mtmm) REVERT: T 120 LYS cc_start: 0.8149 (tttp) cc_final: 0.7770 (ttmm) REVERT: U 90 MET cc_start: 0.6220 (mmm) cc_final: 0.5693 (mmm) REVERT: U 126 LEU cc_start: 0.8224 (tp) cc_final: 0.7894 (tp) REVERT: U 131 ARG cc_start: 0.7911 (ttm170) cc_final: 0.7538 (mtp85) REVERT: V 84 MET cc_start: 0.7030 (mmm) cc_final: 0.6715 (mmm) REVERT: W 41 TYR cc_start: 0.7610 (m-80) cc_final: 0.7134 (m-10) REVERT: W 63 ARG cc_start: 0.6805 (mmm-85) cc_final: 0.6083 (mmm-85) REVERT: W 92 LEU cc_start: 0.8110 (mt) cc_final: 0.7854 (mt) REVERT: W 96 SER cc_start: 0.8189 (p) cc_final: 0.7808 (m) REVERT: W 100 LEU cc_start: 0.7674 (mp) cc_final: 0.7453 (mm) REVERT: W 128 ARG cc_start: 0.8299 (mtp180) cc_final: 0.8003 (mtp-110) REVERT: X 30 THR cc_start: 0.8409 (OUTLIER) cc_final: 0.7873 (p) REVERT: X 66 ILE cc_start: 0.8796 (mt) cc_final: 0.8533 (mm) REVERT: X 77 LYS cc_start: 0.8620 (ttmm) cc_final: 0.7932 (mtmm) REVERT: X 84 MET cc_start: 0.7991 (tpt) cc_final: 0.7736 (tpp) REVERT: X 85 ASP cc_start: 0.7975 (m-30) cc_final: 0.7569 (m-30) REVERT: X 88 TYR cc_start: 0.8200 (m-10) cc_final: 0.7702 (m-80) outliers start: 120 outliers final: 91 residues processed: 1505 average time/residue: 0.2818 time to fit residues: 664.7712 Evaluate side-chains 1531 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 1434 time to evaluate : 1.480 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 751 ILE Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain A residue 2189 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 387 SER Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 396 GLU Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 483 optimal weight: 10.0000 chunk 271 optimal weight: 1.9990 chunk 413 optimal weight: 0.9980 chunk 49 optimal weight: 0.6980 chunk 152 optimal weight: 2.9990 chunk 315 optimal weight: 0.8980 chunk 431 optimal weight: 0.6980 chunk 464 optimal weight: 9.9990 chunk 239 optimal weight: 2.9990 chunk 43 optimal weight: 0.6980 chunk 329 optimal weight: 5.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A 902 ASN A1896 GLN ** A2031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2084 HIS A2181 ASN C 283 ASN E 115 ASN F 44 GLN G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 HIS I 392 ASN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 275 GLN R 109 HIS ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.120925 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.101118 restraints weight = 78416.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.104331 restraints weight = 38879.219| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.106441 restraints weight = 22846.329| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 50)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.107849 restraints weight = 15284.591| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3417 r_free = 0.3417 target = 0.108784 restraints weight = 11365.232| |-----------------------------------------------------------------------------| r_work (final): 0.3405 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7243 moved from start: 0.2908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 44224 Z= 0.151 Angle : 0.600 13.208 60880 Z= 0.316 Chirality : 0.043 0.326 6937 Planarity : 0.004 0.079 6837 Dihedral : 21.524 170.759 8214 Min Nonbonded Distance : 1.884 Molprobity Statistics. All-atom Clashscore : 9.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 2.87 % Allowed : 17.45 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.52 (0.12), residues: 4651 helix: 1.77 (0.11), residues: 2352 sheet: 0.52 (0.19), residues: 683 loop : 0.21 (0.15), residues: 1616 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG X 78 TYR 0.034 0.002 TYR T 40 PHE 0.021 0.001 PHE W 78 TRP 0.085 0.003 TRP A 667 HIS 0.008 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00312 / 0.15 (44216) covalent geometry : angle 0.59942 / 0.32 (60871) hydrogen bonds : bond 0.04215 / 2.79 ( 2157) hydrogen bonds : angle 3.83736 / 2.76 ( 5922) metal coordination : bond 0.01040 / 0.45 ( 8) metal coordination : angle 2.09604 / 0.91 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1575 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 1459 time to evaluate : 1.417 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: 0.6236 (ptp-170) cc_final: 0.5936 (ptp-170) REVERT: A 684 MET cc_start: 0.7491 (tpt) cc_final: 0.7217 (tpt) REVERT: A 686 LEU cc_start: 0.8320 (mt) cc_final: 0.8079 (mt) REVERT: A 733 GLN cc_start: 0.8382 (mm-40) cc_final: 0.8171 (mm110) REVERT: A 742 TYR cc_start: 0.6522 (OUTLIER) cc_final: 0.5945 (m-80) REVERT: A 766 ASN cc_start: 0.7875 (m110) cc_final: 0.7131 (p0) REVERT: A 789 MET cc_start: 0.7295 (mmp) cc_final: 0.6881 (mmp) REVERT: A 793 MET cc_start: 0.7161 (mmm) cc_final: 0.6573 (mtp) REVERT: A 822 ASN cc_start: 0.8172 (t0) cc_final: 0.7828 (m-40) REVERT: A 827 LYS cc_start: 0.8491 (mtpt) cc_final: 0.8079 (mtpt) REVERT: A 828 ARG cc_start: 0.8371 (ttp-110) cc_final: 0.8056 (ttp-110) REVERT: A 833 LEU cc_start: 0.7748 (mm) cc_final: 0.7367 (mm) REVERT: A 851 LYS cc_start: 0.8134 (mmtp) cc_final: 0.7821 (mmtp) REVERT: A 860 ARG cc_start: 0.6668 (ptp-110) cc_final: 0.6350 (ptp-110) REVERT: A 968 ARG cc_start: 0.8065 (ttm-80) cc_final: 0.7232 (mtp85) REVERT: A 1899 GLU cc_start: 0.7243 (mt-10) cc_final: 0.6965 (mt-10) REVERT: A 1902 GLU cc_start: 0.7426 (tp30) cc_final: 0.6940 (tp30) REVERT: A 1909 GLU cc_start: 0.6883 (mt-10) cc_final: 0.6568 (tp30) REVERT: A 1947 THR cc_start: 0.7925 (m) cc_final: 0.7643 (p) REVERT: A 1948 PHE cc_start: 0.7631 (t80) cc_final: 0.7083 (t80) REVERT: A 1952 THR cc_start: 0.7875 (p) cc_final: 0.7331 (p) REVERT: A 1963 GLN cc_start: 0.8065 (tp40) cc_final: 0.7224 (tm-30) REVERT: A 1967 ASP cc_start: 0.7610 (m-30) cc_final: 0.7335 (m-30) REVERT: A 1977 ILE cc_start: 0.8255 (mt) cc_final: 0.7974 (mm) REVERT: A 1984 GLU cc_start: 0.7048 (tp30) cc_final: 0.6771 (tp30) REVERT: A 2019 ARG cc_start: 0.7038 (mtt180) cc_final: 0.6624 (mtt180) REVERT: A 2026 CYS cc_start: 0.7190 (m) cc_final: 0.6800 (m) REVERT: A 2029 ARG cc_start: 0.7398 (mmm-85) cc_final: 0.7127 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8013 (mt) cc_final: 0.7766 (tp) REVERT: A 2041 ASP cc_start: 0.7381 (m-30) cc_final: 0.7080 (m-30) REVERT: A 2048 LEU cc_start: 0.8480 (tp) cc_final: 0.8066 (mt) REVERT: A 2069 THR cc_start: 0.6854 (p) cc_final: 0.6600 (t) REVERT: A 2101 LEU cc_start: 0.8413 (mt) cc_final: 0.8187 (mm) REVERT: A 2131 ASP cc_start: 0.8041 (p0) cc_final: 0.7819 (p0) REVERT: A 2134 VAL cc_start: 0.8705 (t) cc_final: 0.8499 (p) REVERT: B 133 MET cc_start: 0.5598 (mmt) cc_final: 0.5348 (mmt) REVERT: C 49 LYS cc_start: 0.7500 (tptp) cc_final: 0.7197 (tptp) REVERT: C 73 GLN cc_start: 0.7667 (mt0) cc_final: 0.7113 (mm-40) REVERT: C 74 VAL cc_start: 0.8295 (m) cc_final: 0.8035 (p) REVERT: C 160 TYR cc_start: 0.6045 (m-80) cc_final: 0.5477 (m-10) REVERT: C 193 LEU cc_start: 0.7918 (OUTLIER) cc_final: 0.7676 (mt) REVERT: C 220 MET cc_start: 0.7579 (mmt) cc_final: 0.7235 (mmt) REVERT: C 286 ASP cc_start: 0.7631 (m-30) cc_final: 0.7230 (t0) REVERT: C 310 GLN cc_start: 0.8355 (mt0) cc_final: 0.7937 (mt0) REVERT: C 332 ARG cc_start: 0.7775 (tpt-90) cc_final: 0.7485 (tpp-160) REVERT: C 358 TYR cc_start: 0.7506 (t80) cc_final: 0.6891 (t80) REVERT: C 364 LYS cc_start: 0.7476 (ptmm) cc_final: 0.6981 (ptmt) REVERT: C 366 ILE cc_start: 0.8484 (tp) cc_final: 0.8206 (tt) REVERT: D 25 GLN cc_start: 0.8395 (tp40) cc_final: 0.7837 (tp40) REVERT: D 29 ASN cc_start: 0.8329 (m-40) cc_final: 0.8036 (m-40) REVERT: D 101 TYR cc_start: 0.7629 (t80) cc_final: 0.7375 (t80) REVERT: E 17 SER cc_start: 0.8491 (m) cc_final: 0.7632 (t) REVERT: E 37 SER cc_start: 0.8104 (m) cc_final: 0.7766 (p) REVERT: E 43 GLU cc_start: 0.6591 (mp0) cc_final: 0.5751 (mp0) REVERT: E 44 ASN cc_start: 0.7662 (t0) cc_final: 0.6976 (m-40) REVERT: E 47 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6739 (mp0) REVERT: E 110 GLU cc_start: 0.6606 (tp30) cc_final: 0.6273 (tp30) REVERT: E 122 LEU cc_start: 0.8522 (tp) cc_final: 0.8026 (tp) REVERT: E 123 ARG cc_start: 0.7570 (mtp85) cc_final: 0.7349 (mtp85) REVERT: E 125 LYS cc_start: 0.7986 (mttt) cc_final: 0.7397 (mtmm) REVERT: E 132 GLU cc_start: 0.7357 (tt0) cc_final: 0.6839 (tt0) REVERT: E 168 LYS cc_start: 0.7712 (ttmt) cc_final: 0.7405 (mmmm) REVERT: E 177 PHE cc_start: 0.8140 (t80) cc_final: 0.7830 (t80) REVERT: E 180 LEU cc_start: 0.8215 (mt) cc_final: 0.7865 (mm) REVERT: E 182 LYS cc_start: 0.7641 (mmmt) cc_final: 0.7283 (mptt) REVERT: E 189 ASP cc_start: 0.7466 (m-30) cc_final: 0.7190 (m-30) REVERT: E 190 VAL cc_start: 0.8265 (t) cc_final: 0.7846 (p) REVERT: E 229 HIS cc_start: 0.8012 (t70) cc_final: 0.7422 (t70) REVERT: E 231 LYS cc_start: 0.8155 (mttp) cc_final: 0.7544 (mttp) REVERT: E 232 LYS cc_start: 0.8163 (tptt) cc_final: 0.7871 (tptt) REVERT: E 245 VAL cc_start: 0.7888 (t) cc_final: 0.7576 (m) REVERT: E 247 ASN cc_start: 0.8070 (m110) cc_final: 0.7787 (m110) REVERT: E 249 ARG cc_start: 0.6943 (OUTLIER) cc_final: 0.6447 (mmt-90) REVERT: E 278 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6885 (tp30) REVERT: E 287 ILE cc_start: 0.7629 (mt) cc_final: 0.7304 (mm) REVERT: E 306 MET cc_start: 0.7380 (mmp) cc_final: 0.7149 (mmp) REVERT: E 332 ASN cc_start: 0.8277 (p0) cc_final: 0.7859 (p0) REVERT: E 369 GLN cc_start: 0.8057 (mp10) cc_final: 0.7769 (mp10) REVERT: E 371 MET cc_start: 0.8082 (mtt) cc_final: 0.7469 (mtt) REVERT: E 372 LYS cc_start: 0.8548 (mtpt) cc_final: 0.8318 (mtpt) REVERT: E 384 ILE cc_start: 0.8325 (mt) cc_final: 0.7848 (tt) REVERT: E 393 HIS cc_start: 0.8088 (t70) cc_final: 0.7347 (t70) REVERT: E 403 LEU cc_start: 0.8030 (tt) cc_final: 0.7719 (tp) REVERT: E 418 LYS cc_start: 0.7923 (ttmm) cc_final: 0.7624 (ttmm) REVERT: E 431 GLU cc_start: 0.7145 (mt-10) cc_final: 0.6916 (mm-30) REVERT: E 439 ASP cc_start: 0.7184 (p0) cc_final: 0.6817 (p0) REVERT: F 18 ARG cc_start: 0.7964 (mmm-85) cc_final: 0.7375 (mtp85) REVERT: F 38 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7603 (mm-30) REVERT: F 67 LYS cc_start: 0.7834 (tttp) cc_final: 0.7518 (tttp) REVERT: F 71 ARG cc_start: 0.7639 (tpp-160) cc_final: 0.7401 (tpp80) REVERT: F 90 MET cc_start: 0.8216 (mtm) cc_final: 0.7951 (mtm) REVERT: F 97 ASP cc_start: 0.7245 (m-30) cc_final: 0.6762 (t0) REVERT: F 101 THR cc_start: 0.7819 (m) cc_final: 0.7130 (p) REVERT: F 107 GLU cc_start: 0.6873 (mt-10) cc_final: 0.6581 (mt-10) REVERT: F 115 LYS cc_start: 0.7947 (mtmt) cc_final: 0.7610 (ptpt) REVERT: F 117 GLU cc_start: 0.6758 (tp30) cc_final: 0.6313 (tp30) REVERT: F 121 GLN cc_start: 0.8218 (mt0) cc_final: 0.7664 (mt0) REVERT: F 130 ARG cc_start: 0.7797 (ttm170) cc_final: 0.7097 (ttm170) REVERT: F 137 ILE cc_start: 0.7923 (OUTLIER) cc_final: 0.7529 (mt) REVERT: F 160 LYS cc_start: 0.7221 (ttpt) cc_final: 0.6739 (mmmt) REVERT: F 171 ILE cc_start: 0.8314 (mt) cc_final: 0.8004 (mm) REVERT: F 180 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7301 (mm-30) REVERT: F 184 LYS cc_start: 0.8186 (mmtm) cc_final: 0.7845 (mmtm) REVERT: F 188 GLN cc_start: 0.7493 (mt0) cc_final: 0.7043 (pt0) REVERT: F 202 ILE cc_start: 0.7879 (mt) cc_final: 0.7675 (mm) REVERT: F 207 ARG cc_start: 0.7310 (mtp85) cc_final: 0.7024 (mtp180) REVERT: F 216 ASP cc_start: 0.7096 (m-30) cc_final: 0.6676 (m-30) REVERT: F 241 THR cc_start: 0.8419 (m) cc_final: 0.8189 (t) REVERT: F 246 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6929 (mt-10) REVERT: F 258 LEU cc_start: 0.8019 (mt) cc_final: 0.7647 (mt) REVERT: F 274 GLU cc_start: 0.7283 (mm-30) cc_final: 0.7019 (mm-30) REVERT: F 276 ILE cc_start: 0.7878 (mt) cc_final: 0.7596 (mt) REVERT: F 279 LYS cc_start: 0.7830 (tppp) cc_final: 0.7508 (tptp) REVERT: F 286 GLU cc_start: 0.6728 (mt-10) cc_final: 0.6452 (mt-10) REVERT: F 341 GLN cc_start: 0.7691 (mm-40) cc_final: 0.7211 (mt0) REVERT: F 368 LYS cc_start: 0.8411 (ttmt) cc_final: 0.8000 (ttmt) REVERT: F 379 ASP cc_start: 0.7956 (t0) cc_final: 0.7746 (t0) REVERT: F 388 THR cc_start: 0.7881 (m) cc_final: 0.7444 (p) REVERT: F 389 VAL cc_start: 0.7550 (t) cc_final: 0.7281 (p) REVERT: F 391 THR cc_start: 0.7976 (m) cc_final: 0.7200 (p) REVERT: F 392 ARG cc_start: 0.7680 (ttp-110) cc_final: 0.7209 (ptm-80) REVERT: F 420 GLU cc_start: 0.7296 (tt0) cc_final: 0.6813 (tt0) REVERT: F 422 GLN cc_start: 0.7639 (mm-40) cc_final: 0.7016 (mm-40) REVERT: F 434 LEU cc_start: 0.7400 (mp) cc_final: 0.7060 (mp) REVERT: F 435 ASP cc_start: 0.7186 (p0) cc_final: 0.6912 (p0) REVERT: F 444 LYS cc_start: 0.7865 (mmtp) cc_final: 0.7575 (mttm) REVERT: G 43 GLU cc_start: 0.6697 (mp0) cc_final: 0.6052 (mp0) REVERT: G 66 VAL cc_start: 0.8051 (t) cc_final: 0.7711 (m) REVERT: G 79 LEU cc_start: 0.7976 (mt) cc_final: 0.7629 (mt) REVERT: G 110 GLU cc_start: 0.7220 (tp30) cc_final: 0.6409 (tp30) REVERT: G 114 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6666 (mt-10) REVERT: G 126 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6661 (mt-10) REVERT: G 128 LYS cc_start: 0.8033 (tttt) cc_final: 0.7721 (ttmm) REVERT: G 132 GLU cc_start: 0.7067 (mt-10) cc_final: 0.6698 (mt-10) REVERT: G 173 ASP cc_start: 0.7083 (t0) cc_final: 0.6445 (p0) REVERT: G 176 ILE cc_start: 0.8327 (tp) cc_final: 0.7921 (tp) REVERT: G 183 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7508 (mm-30) REVERT: G 206 CYS cc_start: 0.8462 (t) cc_final: 0.7710 (p) REVERT: G 219 GLU cc_start: 0.7083 (tp30) cc_final: 0.6641 (tp30) REVERT: G 225 LYS cc_start: 0.8372 (mmpt) cc_final: 0.7976 (mmpt) REVERT: G 232 LYS cc_start: 0.8436 (mttt) cc_final: 0.7902 (mtmm) REVERT: G 244 ASP cc_start: 0.7319 (m-30) cc_final: 0.6686 (m-30) REVERT: G 249 ARG cc_start: 0.7662 (mtp85) cc_final: 0.7329 (mtp85) REVERT: G 259 MET cc_start: 0.6553 (mmt) cc_final: 0.6320 (mmt) REVERT: G 265 LYS cc_start: 0.7677 (ttpt) cc_final: 0.7256 (ttpp) REVERT: G 295 VAL cc_start: 0.8149 (t) cc_final: 0.7910 (m) REVERT: G 323 ILE cc_start: 0.8011 (OUTLIER) cc_final: 0.7670 (mt) REVERT: G 326 ILE cc_start: 0.8087 (mm) cc_final: 0.7671 (tp) REVERT: G 356 ASP cc_start: 0.6915 (t0) cc_final: 0.6619 (t0) REVERT: G 370 GLU cc_start: 0.7481 (mt-10) cc_final: 0.6828 (mt-10) REVERT: G 372 LYS cc_start: 0.8101 (ttmt) cc_final: 0.7759 (ttpp) REVERT: G 378 ARG cc_start: 0.7744 (mmm160) cc_final: 0.7432 (mmm160) REVERT: G 381 THR cc_start: 0.8145 (m) cc_final: 0.7790 (p) REVERT: G 382 GLU cc_start: 0.7203 (mt-10) cc_final: 0.6747 (mt-10) REVERT: G 384 ILE cc_start: 0.8464 (mt) cc_final: 0.7988 (pt) REVERT: G 415 LEU cc_start: 0.7918 (mt) cc_final: 0.7585 (mt) REVERT: G 418 LYS cc_start: 0.8226 (mtpt) cc_final: 0.7935 (mtpt) REVERT: G 426 GLU cc_start: 0.6498 (mm-30) cc_final: 0.6162 (mm-30) REVERT: G 439 ASP cc_start: 0.7471 (p0) cc_final: 0.7248 (p0) REVERT: G 441 LYS cc_start: 0.8327 (mttt) cc_final: 0.7941 (mttp) REVERT: G 445 LYS cc_start: 0.7922 (mttm) cc_final: 0.7616 (mttm) REVERT: H 20 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.6469 (mp0) REVERT: H 46 MET cc_start: 0.7168 (mtp) cc_final: 0.6776 (mtp) REVERT: H 53 ARG cc_start: 0.7867 (mtp180) cc_final: 0.7477 (mtp180) REVERT: H 90 MET cc_start: 0.7552 (mtm) cc_final: 0.7294 (ttm) REVERT: H 98 THR cc_start: 0.7969 (m) cc_final: 0.7524 (p) REVERT: H 113 MET cc_start: 0.6825 (ptt) cc_final: 0.6467 (ptp) REVERT: H 133 GLU cc_start: 0.7238 (tt0) cc_final: 0.6764 (tt0) REVERT: H 146 GLN cc_start: 0.7666 (tm-30) cc_final: 0.7221 (tm-30) REVERT: H 162 THR cc_start: 0.8172 (m) cc_final: 0.7668 (p) REVERT: H 163 LEU cc_start: 0.7875 (mt) cc_final: 0.7530 (mm) REVERT: H 167 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6874 (mp0) REVERT: H 177 LYS cc_start: 0.7958 (ptpt) cc_final: 0.7525 (ptpt) REVERT: H 197 LYS cc_start: 0.8477 (mtpt) cc_final: 0.7818 (ttmm) REVERT: H 209 PHE cc_start: 0.8272 (t80) cc_final: 0.7468 (t80) REVERT: H 216 ASP cc_start: 0.6699 (OUTLIER) cc_final: 0.6427 (t70) REVERT: H 246 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7382 (mt-10) REVERT: H 248 ASP cc_start: 0.7257 (m-30) cc_final: 0.6754 (m-30) REVERT: H 249 VAL cc_start: 0.7904 (p) cc_final: 0.7536 (t) REVERT: H 274 GLU cc_start: 0.7304 (mt-10) cc_final: 0.7070 (mt-10) REVERT: H 275 GLN cc_start: 0.7391 (mm110) cc_final: 0.7146 (mm110) REVERT: H 277 ASN cc_start: 0.7628 (m-40) cc_final: 0.7155 (m-40) REVERT: H 282 GLU cc_start: 0.6837 (mt-10) cc_final: 0.6456 (mm-30) REVERT: H 332 ILE cc_start: 0.8298 (mt) cc_final: 0.7967 (tt) REVERT: H 334 ARG cc_start: 0.7444 (ttp80) cc_final: 0.7173 (ttp80) REVERT: H 342 SER cc_start: 0.7259 (m) cc_final: 0.6886 (t) REVERT: H 369 GLN cc_start: 0.7715 (tp-100) cc_final: 0.7347 (tt0) REVERT: H 382 MET cc_start: 0.6975 (ttp) cc_final: 0.6679 (ttp) REVERT: H 385 ASP cc_start: 0.7813 (m-30) cc_final: 0.7517 (m-30) REVERT: H 404 GLN cc_start: 0.7366 (mt0) cc_final: 0.7152 (mt0) REVERT: H 416 ARG cc_start: 0.7547 (ptt90) cc_final: 0.7087 (ptt-90) REVERT: H 422 GLN cc_start: 0.7803 (mm110) cc_final: 0.7594 (mm110) REVERT: H 441 GLN cc_start: 0.7804 (mt0) cc_final: 0.7530 (mt0) REVERT: I 17 SER cc_start: 0.8227 (m) cc_final: 0.7490 (t) REVERT: I 21 VAL cc_start: 0.7802 (t) cc_final: 0.7528 (m) REVERT: I 44 ASN cc_start: 0.7664 (t0) cc_final: 0.7420 (t0) REVERT: I 54 GLU cc_start: 0.7423 (mm-30) cc_final: 0.7121 (mm-30) REVERT: I 76 LYS cc_start: 0.7595 (mtmm) cc_final: 0.7252 (mtmt) REVERT: I 79 LEU cc_start: 0.8500 (mt) cc_final: 0.8200 (mm) REVERT: I 89 SER cc_start: 0.7974 (m) cc_final: 0.7743 (t) REVERT: I 114 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6734 (mt-10) REVERT: I 138 LEU cc_start: 0.8461 (tp) cc_final: 0.8131 (tt) REVERT: I 142 GLU cc_start: 0.6735 (tm-30) cc_final: 0.6374 (tm-30) REVERT: I 157 VAL cc_start: 0.8733 (t) cc_final: 0.8410 (m) REVERT: I 165 LYS cc_start: 0.8066 (mttm) cc_final: 0.7463 (mmmm) REVERT: I 167 THR cc_start: 0.7642 (m) cc_final: 0.7341 (p) REVERT: I 168 LYS cc_start: 0.7873 (tttp) cc_final: 0.7517 (mtpp) REVERT: I 175 SER cc_start: 0.8220 (m) cc_final: 0.7905 (p) REVERT: I 176 ILE cc_start: 0.8339 (mt) cc_final: 0.7903 (mm) REVERT: I 182 LYS cc_start: 0.7956 (mttm) cc_final: 0.7608 (ttmm) REVERT: I 183 GLU cc_start: 0.7434 (mm-30) cc_final: 0.7157 (mm-30) REVERT: I 212 GLU cc_start: 0.7292 (pt0) cc_final: 0.6941 (pt0) REVERT: I 215 LEU cc_start: 0.8237 (tp) cc_final: 0.7887 (mt) REVERT: I 219 GLU cc_start: 0.7548 (tp30) cc_final: 0.7183 (tp30) REVERT: I 232 LYS cc_start: 0.7796 (tppt) cc_final: 0.7569 (ttmm) REVERT: I 267 LYS cc_start: 0.8179 (ttpp) cc_final: 0.7848 (ttpp) REVERT: I 278 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7324 (mm-30) REVERT: I 279 ILE cc_start: 0.8048 (mt) cc_final: 0.7736 (mm) REVERT: I 305 HIS cc_start: 0.8009 (p90) cc_final: 0.7794 (p90) REVERT: I 311 CYS cc_start: 0.8023 (m) cc_final: 0.7391 (m) REVERT: I 399 THR cc_start: 0.8019 (m) cc_final: 0.7725 (p) REVERT: I 405 TYR cc_start: 0.7815 (t80) cc_final: 0.7066 (t80) REVERT: I 427 LYS cc_start: 0.8605 (tttt) cc_final: 0.8329 (tttp) REVERT: J 26 SER cc_start: 0.7991 (m) cc_final: 0.7704 (p) REVERT: J 38 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7011 (mm-30) REVERT: J 40 ARG cc_start: 0.7462 (mtt90) cc_final: 0.7201 (mtt90) REVERT: J 46 MET cc_start: 0.7310 (mmt) cc_final: 0.6620 (mmt) REVERT: J 83 LYS cc_start: 0.7989 (mtmm) cc_final: 0.7538 (mtmm) REVERT: J 88 MET cc_start: 0.7416 (mmp) cc_final: 0.6954 (mmm) REVERT: J 113 MET cc_start: 0.8371 (ptt) cc_final: 0.8075 (ptp) REVERT: J 121 GLN cc_start: 0.7567 (mt0) cc_final: 0.7211 (mt0) REVERT: J 144 GLU cc_start: 0.7434 (tt0) cc_final: 0.7051 (tt0) REVERT: J 148 ASP cc_start: 0.6373 (m-30) cc_final: 0.6130 (m-30) REVERT: J 164 LYS cc_start: 0.8431 (pttt) cc_final: 0.7771 (ttpp) REVERT: J 168 MET cc_start: 0.7051 (ptp) cc_final: 0.6652 (ptt) REVERT: J 169 GLU cc_start: 0.7491 (tt0) cc_final: 0.7012 (tt0) REVERT: J 183 THR cc_start: 0.8127 (m) cc_final: 0.7745 (p) REVERT: J 236 LYS cc_start: 0.7537 (mtpt) cc_final: 0.7313 (mtpt) REVERT: J 257 PHE cc_start: 0.7964 (p90) cc_final: 0.7667 (p90) REVERT: J 269 LYS cc_start: 0.7874 (mmtp) cc_final: 0.7540 (mmtp) REVERT: J 288 LYS cc_start: 0.8338 (mttm) cc_final: 0.8062 (mtmm) REVERT: J 303 MET cc_start: 0.7206 (mmp) cc_final: 0.6349 (mmm) REVERT: J 307 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6777 (mm-30) REVERT: J 336 ARG cc_start: 0.8009 (mtp180) cc_final: 0.7594 (mtm180) REVERT: J 404 GLN cc_start: 0.7809 (mt0) cc_final: 0.7410 (mt0) REVERT: J 416 ARG cc_start: 0.7722 (ptt-90) cc_final: 0.7437 (ptt90) REVERT: J 420 GLU cc_start: 0.7417 (tt0) cc_final: 0.6761 (tt0) REVERT: J 422 GLN cc_start: 0.7891 (mm-40) cc_final: 0.7411 (mp-120) REVERT: J 427 LYS cc_start: 0.7748 (mttm) cc_final: 0.7484 (mmmm) REVERT: J 441 GLN cc_start: 0.7409 (mt0) cc_final: 0.7145 (mt0) REVERT: J 444 LYS cc_start: 0.8037 (mmmm) cc_final: 0.7646 (mmmm) REVERT: J 446 TYR cc_start: 0.6761 (m-80) cc_final: 0.6429 (m-80) REVERT: J 447 GLN cc_start: 0.7337 (pt0) cc_final: 0.7098 (pt0) REVERT: Q 36 LYS cc_start: 0.8492 (mmtp) cc_final: 0.8208 (mmtp) REVERT: Q 42 ARG cc_start: 0.6331 (mtp180) cc_final: 0.5746 (mtp180) REVERT: Q 56 GLU cc_start: 0.7338 (tt0) cc_final: 0.6805 (mt-10) REVERT: Q 84 GLN cc_start: 0.7734 (tp40) cc_final: 0.7390 (tm-30) REVERT: R 56 SER cc_start: 0.8039 (t) cc_final: 0.7270 (p) REVERT: R 61 ILE cc_start: 0.7595 (mt) cc_final: 0.7318 (mt) REVERT: R 62 MET cc_start: 0.6386 (mmm) cc_final: 0.6023 (mmm) REVERT: R 79 ARG cc_start: 0.7367 (mtm-85) cc_final: 0.6928 (ttm-80) REVERT: R 84 ASN cc_start: 0.8600 (m-40) cc_final: 0.8185 (m110) REVERT: R 90 THR cc_start: 0.8267 (m) cc_final: 0.7882 (p) REVERT: R 100 LEU cc_start: 0.8635 (mt) cc_final: 0.8298 (mt) REVERT: R 109 HIS cc_start: 0.7911 (m90) cc_final: 0.6754 (m-70) REVERT: R 113 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7087 (mm-30) REVERT: S 54 VAL cc_start: 0.8819 (t) cc_final: 0.8599 (m) REVERT: S 59 THR cc_start: 0.8421 (m) cc_final: 0.8057 (t) REVERT: S 87 VAL cc_start: 0.8522 (t) cc_final: 0.8205 (m) REVERT: S 93 LEU cc_start: 0.8431 (mt) cc_final: 0.8198 (mm) REVERT: S 95 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8083 (ttmt) REVERT: T 43 LYS cc_start: 0.8732 (mttt) cc_final: 0.8352 (mttp) REVERT: T 57 LYS cc_start: 0.8014 (mmmt) cc_final: 0.7757 (mtpp) REVERT: T 59 MET cc_start: 0.8240 (tpp) cc_final: 0.7921 (tpp) REVERT: T 76 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7389 (mm-30) REVERT: T 93 GLU cc_start: 0.7655 (mp0) cc_final: 0.6679 (mp0) REVERT: T 95 GLN cc_start: 0.8653 (tt0) cc_final: 0.8279 (tp40) REVERT: T 96 THR cc_start: 0.8667 (m) cc_final: 0.8267 (p) REVERT: T 108 LYS cc_start: 0.7784 (mtmm) cc_final: 0.7398 (mtmm) REVERT: T 120 LYS cc_start: 0.8090 (tttp) cc_final: 0.7733 (ttmm) REVERT: U 126 LEU cc_start: 0.8242 (tp) cc_final: 0.7921 (tp) REVERT: U 131 ARG cc_start: 0.7950 (ttm170) cc_final: 0.7606 (mtp85) REVERT: W 41 TYR cc_start: 0.7555 (m-80) cc_final: 0.7084 (m-10) REVERT: W 74 ILE cc_start: 0.8649 (mp) cc_final: 0.8412 (mp) REVERT: W 92 LEU cc_start: 0.8077 (mt) cc_final: 0.7844 (mt) REVERT: W 96 SER cc_start: 0.8195 (p) cc_final: 0.7811 (m) REVERT: W 100 LEU cc_start: 0.7673 (mp) cc_final: 0.7455 (mm) REVERT: W 128 ARG cc_start: 0.8306 (mtp180) cc_final: 0.8016 (mtp-110) REVERT: X 30 THR cc_start: 0.8420 (OUTLIER) cc_final: 0.7894 (p) REVERT: X 66 ILE cc_start: 0.8796 (mt) cc_final: 0.8530 (mm) REVERT: X 77 LYS cc_start: 0.8592 (ttmm) cc_final: 0.7838 (mtmm) REVERT: X 84 MET cc_start: 0.7996 (tpt) cc_final: 0.7748 (tpp) REVERT: X 85 ASP cc_start: 0.8057 (m-30) cc_final: 0.7503 (m-30) REVERT: X 88 TYR cc_start: 0.8214 (m-10) cc_final: 0.7701 (m-80) outliers start: 116 outliers final: 91 residues processed: 1491 average time/residue: 0.2779 time to fit residues: 652.2856 Evaluate side-chains 1524 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1425 time to evaluate : 1.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 679 MET Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 751 ILE Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain A residue 2189 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 299 LEU Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 65 GLU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 396 GLU Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain Q residue 58 LEU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 73 GLU Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 131 optimal weight: 0.7980 chunk 288 optimal weight: 0.9990 chunk 361 optimal weight: 0.5980 chunk 350 optimal weight: 4.9990 chunk 425 optimal weight: 0.9980 chunk 151 optimal weight: 0.8980 chunk 36 optimal weight: 2.9990 chunk 245 optimal weight: 0.3980 chunk 120 optimal weight: 2.9990 chunk 334 optimal weight: 0.7980 chunk 138 optimal weight: 2.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A 902 ASN A1896 GLN A2084 HIS A2099 GLN A2181 ASN D 113 GLN E 115 ASN F 44 GLN G 229 HIS G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 408 GLN ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 HIS J 49 GLN J 275 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.121090 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.101234 restraints weight = 78703.706| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.104438 restraints weight = 38891.278| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.106535 restraints weight = 22872.092| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.107931 restraints weight = 15309.735| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.108886 restraints weight = 11387.582| |-----------------------------------------------------------------------------| r_work (final): 0.3407 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7239 moved from start: 0.3035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 44224 Z= 0.142 Angle : 0.606 12.623 60880 Z= 0.317 Chirality : 0.043 0.325 6937 Planarity : 0.004 0.075 6837 Dihedral : 21.524 170.465 8214 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 10.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 2.89 % Allowed : 18.24 % Favored : 78.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.48 (0.12), residues: 4651 helix: 1.74 (0.11), residues: 2348 sheet: 0.50 (0.20), residues: 675 loop : 0.21 (0.15), residues: 1628 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG E 184 TYR 0.038 0.002 TYR C 382 PHE 0.020 0.001 PHE W 78 TRP 0.103 0.003 TRP A 667 HIS 0.009 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00296 / 0.14 (44216) covalent geometry : angle 0.60565 / 0.32 (60871) hydrogen bonds : bond 0.04148 / 2.75 ( 2157) hydrogen bonds : angle 3.81001 / 2.74 ( 5922) metal coordination : bond 0.00913 / 0.39 ( 8) metal coordination : angle 1.67369 / 0.73 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1563 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 117 poor density : 1446 time to evaluate : 1.383 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 644 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6912 (mm-30) REVERT: A 652 GLN cc_start: 0.7724 (mt0) cc_final: 0.7446 (mt0) REVERT: A 684 MET cc_start: 0.7498 (tpt) cc_final: 0.7211 (tpt) REVERT: A 686 LEU cc_start: 0.8391 (mt) cc_final: 0.8075 (mt) REVERT: A 733 GLN cc_start: 0.8372 (mm-40) cc_final: 0.8129 (mm110) REVERT: A 742 TYR cc_start: 0.6488 (OUTLIER) cc_final: 0.5947 (m-80) REVERT: A 766 ASN cc_start: 0.7857 (m110) cc_final: 0.7116 (p0) REVERT: A 789 MET cc_start: 0.7262 (mmp) cc_final: 0.6808 (mmp) REVERT: A 793 MET cc_start: 0.7106 (mmm) cc_final: 0.6867 (mtt) REVERT: A 822 ASN cc_start: 0.8185 (t0) cc_final: 0.7812 (m-40) REVERT: A 827 LYS cc_start: 0.8468 (mtpt) cc_final: 0.8065 (mtpt) REVERT: A 828 ARG cc_start: 0.8367 (ttp-110) cc_final: 0.8051 (ttp-110) REVERT: A 833 LEU cc_start: 0.7731 (mm) cc_final: 0.7362 (mm) REVERT: A 851 LYS cc_start: 0.8118 (mmtp) cc_final: 0.7816 (mmtp) REVERT: A 860 ARG cc_start: 0.6665 (ptp-110) cc_final: 0.6347 (ptp-110) REVERT: A 968 ARG cc_start: 0.8042 (ttm-80) cc_final: 0.7274 (mtp85) REVERT: A 1899 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6968 (mt-10) REVERT: A 1902 GLU cc_start: 0.7386 (tp30) cc_final: 0.6938 (tp30) REVERT: A 1909 GLU cc_start: 0.6873 (mt-10) cc_final: 0.6607 (tp30) REVERT: A 1947 THR cc_start: 0.7901 (m) cc_final: 0.7633 (p) REVERT: A 1948 PHE cc_start: 0.7610 (t80) cc_final: 0.7113 (t80) REVERT: A 1952 THR cc_start: 0.7851 (p) cc_final: 0.7291 (p) REVERT: A 1963 GLN cc_start: 0.8072 (tp40) cc_final: 0.7229 (tm-30) REVERT: A 1967 ASP cc_start: 0.7586 (m-30) cc_final: 0.7324 (m-30) REVERT: A 1977 ILE cc_start: 0.8260 (mt) cc_final: 0.7965 (mm) REVERT: A 1984 GLU cc_start: 0.7073 (tp30) cc_final: 0.6766 (tp30) REVERT: A 2002 ARG cc_start: 0.7860 (mtt90) cc_final: 0.7558 (mtm-85) REVERT: A 2026 CYS cc_start: 0.7138 (m) cc_final: 0.6781 (m) REVERT: A 2029 ARG cc_start: 0.7401 (mmm-85) cc_final: 0.7033 (ttp-170) REVERT: A 2038 ILE cc_start: 0.7995 (mt) cc_final: 0.7743 (tp) REVERT: A 2041 ASP cc_start: 0.7370 (m-30) cc_final: 0.7077 (m-30) REVERT: A 2069 THR cc_start: 0.6790 (p) cc_final: 0.6538 (t) REVERT: A 2101 LEU cc_start: 0.8379 (mt) cc_final: 0.8152 (mm) REVERT: A 2131 ASP cc_start: 0.8061 (p0) cc_final: 0.7818 (p0) REVERT: B 133 MET cc_start: 0.5603 (mmt) cc_final: 0.5366 (mmt) REVERT: B 260 ARG cc_start: 0.7223 (mpp80) cc_final: 0.7017 (mpp80) REVERT: B 277 TRP cc_start: 0.7199 (m100) cc_final: 0.6803 (m100) REVERT: C 49 LYS cc_start: 0.7544 (tptp) cc_final: 0.7298 (tptp) REVERT: C 73 GLN cc_start: 0.7669 (mt0) cc_final: 0.7144 (mm-40) REVERT: C 74 VAL cc_start: 0.8335 (m) cc_final: 0.8054 (p) REVERT: C 112 ILE cc_start: 0.7898 (OUTLIER) cc_final: 0.7582 (pt) REVERT: C 160 TYR cc_start: 0.6121 (m-80) cc_final: 0.5657 (m-10) REVERT: C 193 LEU cc_start: 0.7973 (OUTLIER) cc_final: 0.7720 (mt) REVERT: C 220 MET cc_start: 0.7593 (mmt) cc_final: 0.7235 (mmt) REVERT: C 286 ASP cc_start: 0.7576 (m-30) cc_final: 0.7233 (t0) REVERT: C 310 GLN cc_start: 0.8300 (mt0) cc_final: 0.7909 (mt0) REVERT: C 332 ARG cc_start: 0.7748 (tpt-90) cc_final: 0.7478 (tpp-160) REVERT: C 358 TYR cc_start: 0.7504 (t80) cc_final: 0.6893 (t80) REVERT: C 364 LYS cc_start: 0.7479 (ptmm) cc_final: 0.6969 (ptmt) REVERT: C 366 ILE cc_start: 0.8372 (tp) cc_final: 0.8166 (tt) REVERT: D 25 GLN cc_start: 0.8415 (tp40) cc_final: 0.7716 (tp40) REVERT: D 29 ASN cc_start: 0.8340 (m-40) cc_final: 0.7853 (m-40) REVERT: D 100 ASN cc_start: 0.5395 (p0) cc_final: 0.5175 (p0) REVERT: D 101 TYR cc_start: 0.7637 (t80) cc_final: 0.7382 (t80) REVERT: E 17 SER cc_start: 0.8496 (m) cc_final: 0.7663 (t) REVERT: E 37 SER cc_start: 0.8088 (m) cc_final: 0.7749 (p) REVERT: E 43 GLU cc_start: 0.6572 (mp0) cc_final: 0.5693 (mp0) REVERT: E 44 ASN cc_start: 0.7680 (t0) cc_final: 0.6990 (m-40) REVERT: E 47 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6818 (mp0) REVERT: E 110 GLU cc_start: 0.6617 (tp30) cc_final: 0.6288 (tp30) REVERT: E 122 LEU cc_start: 0.8521 (tp) cc_final: 0.8052 (tp) REVERT: E 125 LYS cc_start: 0.8016 (mttt) cc_final: 0.7398 (mtmm) REVERT: E 132 GLU cc_start: 0.7356 (tt0) cc_final: 0.6804 (tt0) REVERT: E 168 LYS cc_start: 0.7698 (ttmt) cc_final: 0.7400 (mmmm) REVERT: E 177 PHE cc_start: 0.8085 (t80) cc_final: 0.7797 (t80) REVERT: E 180 LEU cc_start: 0.8216 (mt) cc_final: 0.7856 (mm) REVERT: E 189 ASP cc_start: 0.7508 (m-30) cc_final: 0.7240 (m-30) REVERT: E 190 VAL cc_start: 0.8254 (t) cc_final: 0.7830 (p) REVERT: E 229 HIS cc_start: 0.8031 (t70) cc_final: 0.7452 (t70) REVERT: E 231 LYS cc_start: 0.8141 (mttp) cc_final: 0.7531 (mttp) REVERT: E 232 LYS cc_start: 0.8153 (tptt) cc_final: 0.7885 (tptt) REVERT: E 245 VAL cc_start: 0.7843 (t) cc_final: 0.7525 (m) REVERT: E 247 ASN cc_start: 0.8068 (m110) cc_final: 0.7799 (m110) REVERT: E 249 ARG cc_start: 0.6948 (OUTLIER) cc_final: 0.6453 (mmt-90) REVERT: E 278 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6866 (tp30) REVERT: E 287 ILE cc_start: 0.7639 (mt) cc_final: 0.7275 (mm) REVERT: E 306 MET cc_start: 0.7368 (mmp) cc_final: 0.7135 (mmp) REVERT: E 332 ASN cc_start: 0.8291 (p0) cc_final: 0.7872 (p0) REVERT: E 369 GLN cc_start: 0.7969 (mp10) cc_final: 0.7761 (mp10) REVERT: E 371 MET cc_start: 0.8125 (mtt) cc_final: 0.7456 (mtt) REVERT: E 372 LYS cc_start: 0.8550 (mtpt) cc_final: 0.8297 (mtpt) REVERT: E 384 ILE cc_start: 0.8382 (mt) cc_final: 0.7880 (tt) REVERT: E 393 HIS cc_start: 0.8108 (t70) cc_final: 0.7177 (t70) REVERT: E 403 LEU cc_start: 0.7984 (tt) cc_final: 0.7689 (tp) REVERT: E 418 LYS cc_start: 0.7922 (ttmm) cc_final: 0.7610 (ttmm) REVERT: E 431 GLU cc_start: 0.7129 (mt-10) cc_final: 0.6863 (mm-30) REVERT: E 439 ASP cc_start: 0.7191 (p0) cc_final: 0.6817 (p0) REVERT: F 18 ARG cc_start: 0.7957 (mmm-85) cc_final: 0.7369 (mtp85) REVERT: F 38 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7570 (mm-30) REVERT: F 67 LYS cc_start: 0.7785 (tttp) cc_final: 0.7472 (tttp) REVERT: F 71 ARG cc_start: 0.7636 (tpp-160) cc_final: 0.7400 (tpp80) REVERT: F 90 MET cc_start: 0.8223 (mtm) cc_final: 0.7964 (mtm) REVERT: F 97 ASP cc_start: 0.7183 (m-30) cc_final: 0.6683 (t0) REVERT: F 101 THR cc_start: 0.7809 (m) cc_final: 0.7118 (p) REVERT: F 107 GLU cc_start: 0.6892 (mt-10) cc_final: 0.6634 (mt-10) REVERT: F 115 LYS cc_start: 0.7907 (mtmt) cc_final: 0.7664 (ptpt) REVERT: F 117 GLU cc_start: 0.6756 (tp30) cc_final: 0.6316 (tp30) REVERT: F 121 GLN cc_start: 0.8214 (mt0) cc_final: 0.7641 (mt0) REVERT: F 130 ARG cc_start: 0.7776 (ttm170) cc_final: 0.7054 (ttm170) REVERT: F 137 ILE cc_start: 0.7873 (OUTLIER) cc_final: 0.7471 (mt) REVERT: F 160 LYS cc_start: 0.7184 (ttpt) cc_final: 0.6667 (mmmt) REVERT: F 168 MET cc_start: 0.6528 (ptp) cc_final: 0.6157 (ptp) REVERT: F 171 ILE cc_start: 0.8284 (mt) cc_final: 0.7999 (mm) REVERT: F 180 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7315 (mm-30) REVERT: F 184 LYS cc_start: 0.8191 (mmtm) cc_final: 0.7846 (mmtm) REVERT: F 188 GLN cc_start: 0.7512 (mt0) cc_final: 0.7037 (pt0) REVERT: F 202 ILE cc_start: 0.7894 (mt) cc_final: 0.7662 (mm) REVERT: F 207 ARG cc_start: 0.7318 (mtp85) cc_final: 0.6925 (mtp180) REVERT: F 216 ASP cc_start: 0.7014 (m-30) cc_final: 0.6601 (m-30) REVERT: F 246 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6920 (mt-10) REVERT: F 258 LEU cc_start: 0.8001 (mt) cc_final: 0.7654 (mt) REVERT: F 274 GLU cc_start: 0.7280 (mm-30) cc_final: 0.7014 (mm-30) REVERT: F 276 ILE cc_start: 0.7886 (mt) cc_final: 0.7590 (mt) REVERT: F 279 LYS cc_start: 0.7832 (tppp) cc_final: 0.7518 (tptp) REVERT: F 286 GLU cc_start: 0.6712 (mt-10) cc_final: 0.6442 (mt-10) REVERT: F 341 GLN cc_start: 0.7686 (mm-40) cc_final: 0.7185 (mt0) REVERT: F 368 LYS cc_start: 0.8429 (ttmt) cc_final: 0.8029 (ttmt) REVERT: F 387 TYR cc_start: 0.8191 (m-80) cc_final: 0.7960 (m-80) REVERT: F 388 THR cc_start: 0.7848 (m) cc_final: 0.7341 (p) REVERT: F 389 VAL cc_start: 0.7561 (t) cc_final: 0.7276 (p) REVERT: F 391 THR cc_start: 0.7951 (m) cc_final: 0.7147 (p) REVERT: F 392 ARG cc_start: 0.7699 (ttp-110) cc_final: 0.7210 (ptm-80) REVERT: F 420 GLU cc_start: 0.7289 (tt0) cc_final: 0.6781 (tt0) REVERT: F 422 GLN cc_start: 0.7660 (mm-40) cc_final: 0.7002 (mm-40) REVERT: F 434 LEU cc_start: 0.7390 (mp) cc_final: 0.7054 (mp) REVERT: F 444 LYS cc_start: 0.7857 (mmtp) cc_final: 0.7565 (mttm) REVERT: G 66 VAL cc_start: 0.8049 (t) cc_final: 0.7703 (m) REVERT: G 79 LEU cc_start: 0.7972 (mt) cc_final: 0.7625 (mt) REVERT: G 107 LYS cc_start: 0.7895 (pttt) cc_final: 0.7523 (pttt) REVERT: G 110 GLU cc_start: 0.7199 (tp30) cc_final: 0.6349 (tp30) REVERT: G 114 GLU cc_start: 0.7038 (mt-10) cc_final: 0.6505 (mt-10) REVERT: G 126 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6660 (mt-10) REVERT: G 128 LYS cc_start: 0.8007 (tttt) cc_final: 0.7801 (ttmm) REVERT: G 132 GLU cc_start: 0.7057 (mt-10) cc_final: 0.6708 (mt-10) REVERT: G 142 GLU cc_start: 0.6870 (tt0) cc_final: 0.6663 (tp30) REVERT: G 173 ASP cc_start: 0.7073 (t0) cc_final: 0.6451 (p0) REVERT: G 176 ILE cc_start: 0.8368 (tp) cc_final: 0.7988 (tp) REVERT: G 183 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7464 (mm-30) REVERT: G 206 CYS cc_start: 0.8398 (t) cc_final: 0.7783 (p) REVERT: G 209 TYR cc_start: 0.7335 (m-10) cc_final: 0.7030 (m-80) REVERT: G 212 GLU cc_start: 0.7612 (mm-30) cc_final: 0.7315 (mm-30) REVERT: G 219 GLU cc_start: 0.7090 (tp30) cc_final: 0.6621 (tp30) REVERT: G 225 LYS cc_start: 0.8381 (mmpt) cc_final: 0.7965 (mmpt) REVERT: G 232 LYS cc_start: 0.8466 (mttt) cc_final: 0.7928 (mtmm) REVERT: G 244 ASP cc_start: 0.7312 (m-30) cc_final: 0.6646 (m-30) REVERT: G 249 ARG cc_start: 0.7637 (mtp85) cc_final: 0.7283 (mtp85) REVERT: G 254 GLN cc_start: 0.7729 (mm-40) cc_final: 0.7253 (mm-40) REVERT: G 256 ILE cc_start: 0.7681 (tt) cc_final: 0.7416 (tp) REVERT: G 259 MET cc_start: 0.6555 (mmt) cc_final: 0.6298 (mmt) REVERT: G 265 LYS cc_start: 0.7662 (ttpt) cc_final: 0.7255 (ttpp) REVERT: G 289 GLN cc_start: 0.7738 (mt0) cc_final: 0.7516 (mt0) REVERT: G 295 VAL cc_start: 0.8146 (t) cc_final: 0.7945 (m) REVERT: G 323 ILE cc_start: 0.7985 (OUTLIER) cc_final: 0.7657 (mt) REVERT: G 326 ILE cc_start: 0.8093 (mm) cc_final: 0.7671 (tp) REVERT: G 356 ASP cc_start: 0.6892 (t0) cc_final: 0.6593 (t0) REVERT: G 369 GLN cc_start: 0.7751 (mp10) cc_final: 0.7278 (tp40) REVERT: G 370 GLU cc_start: 0.7459 (mt-10) cc_final: 0.6790 (mt-10) REVERT: G 372 LYS cc_start: 0.8086 (ttmt) cc_final: 0.7794 (ttpp) REVERT: G 378 ARG cc_start: 0.7749 (mmm160) cc_final: 0.7432 (mmm160) REVERT: G 381 THR cc_start: 0.8131 (m) cc_final: 0.7774 (p) REVERT: G 382 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6738 (mt-10) REVERT: G 384 ILE cc_start: 0.8435 (mt) cc_final: 0.7980 (pt) REVERT: G 415 LEU cc_start: 0.7904 (mt) cc_final: 0.7593 (mt) REVERT: G 418 LYS cc_start: 0.8195 (mtpt) cc_final: 0.7906 (mtpt) REVERT: G 426 GLU cc_start: 0.6438 (mm-30) cc_final: 0.6183 (mm-30) REVERT: G 439 ASP cc_start: 0.7440 (p0) cc_final: 0.7234 (p0) REVERT: G 441 LYS cc_start: 0.8332 (mttt) cc_final: 0.7969 (mttp) REVERT: G 445 LYS cc_start: 0.7916 (mttm) cc_final: 0.7615 (mttm) REVERT: H 20 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6512 (mp0) REVERT: H 46 MET cc_start: 0.7167 (mtp) cc_final: 0.6774 (mtp) REVERT: H 53 ARG cc_start: 0.7854 (mtp180) cc_final: 0.7478 (mtp180) REVERT: H 90 MET cc_start: 0.7539 (mtm) cc_final: 0.7295 (ttm) REVERT: H 98 THR cc_start: 0.8022 (m) cc_final: 0.7584 (p) REVERT: H 113 MET cc_start: 0.6805 (ptt) cc_final: 0.6470 (ptp) REVERT: H 133 GLU cc_start: 0.7218 (tt0) cc_final: 0.6777 (tt0) REVERT: H 146 GLN cc_start: 0.7658 (tm-30) cc_final: 0.7186 (tm-30) REVERT: H 162 THR cc_start: 0.8161 (m) cc_final: 0.7646 (p) REVERT: H 163 LEU cc_start: 0.7875 (mt) cc_final: 0.7504 (mm) REVERT: H 167 GLU cc_start: 0.7356 (mt-10) cc_final: 0.6857 (mp0) REVERT: H 177 LYS cc_start: 0.7952 (ptpt) cc_final: 0.7510 (ptpt) REVERT: H 179 ILE cc_start: 0.8386 (mt) cc_final: 0.7949 (tp) REVERT: H 197 LYS cc_start: 0.8450 (mtpt) cc_final: 0.7763 (ttmm) REVERT: H 209 PHE cc_start: 0.8246 (t80) cc_final: 0.8024 (t80) REVERT: H 216 ASP cc_start: 0.6700 (OUTLIER) cc_final: 0.6421 (t70) REVERT: H 232 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7915 (tp) REVERT: H 246 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7335 (mt-10) REVERT: H 248 ASP cc_start: 0.7275 (m-30) cc_final: 0.6721 (m-30) REVERT: H 249 VAL cc_start: 0.7841 (p) cc_final: 0.7432 (t) REVERT: H 274 GLU cc_start: 0.7323 (mt-10) cc_final: 0.7093 (mt-10) REVERT: H 275 GLN cc_start: 0.7421 (mm110) cc_final: 0.7136 (mm110) REVERT: H 277 ASN cc_start: 0.7623 (m-40) cc_final: 0.7153 (m-40) REVERT: H 282 GLU cc_start: 0.6853 (mt-10) cc_final: 0.6467 (mm-30) REVERT: H 332 ILE cc_start: 0.8296 (mt) cc_final: 0.7965 (tt) REVERT: H 334 ARG cc_start: 0.7325 (ttp80) cc_final: 0.7075 (ttp80) REVERT: H 335 ILE cc_start: 0.7809 (mt) cc_final: 0.7490 (mt) REVERT: H 342 SER cc_start: 0.7259 (m) cc_final: 0.6815 (t) REVERT: H 352 ASP cc_start: 0.7246 (m-30) cc_final: 0.6929 (m-30) REVERT: H 369 GLN cc_start: 0.7689 (tp-100) cc_final: 0.7352 (tt0) REVERT: H 382 MET cc_start: 0.6954 (ttp) cc_final: 0.6658 (ttp) REVERT: H 385 ASP cc_start: 0.7814 (m-30) cc_final: 0.7524 (m-30) REVERT: H 404 GLN cc_start: 0.7376 (mt0) cc_final: 0.7126 (mt0) REVERT: H 416 ARG cc_start: 0.7543 (ptt90) cc_final: 0.7066 (ptt-90) REVERT: H 441 GLN cc_start: 0.7782 (mt0) cc_final: 0.7509 (mt0) REVERT: I 17 SER cc_start: 0.8146 (m) cc_final: 0.7385 (t) REVERT: I 21 VAL cc_start: 0.7836 (t) cc_final: 0.7529 (m) REVERT: I 54 GLU cc_start: 0.7392 (mm-30) cc_final: 0.7093 (mm-30) REVERT: I 76 LYS cc_start: 0.7596 (mtmm) cc_final: 0.7367 (mttp) REVERT: I 79 LEU cc_start: 0.8524 (mt) cc_final: 0.8237 (mm) REVERT: I 89 SER cc_start: 0.7968 (m) cc_final: 0.7740 (t) REVERT: I 114 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6702 (mt-10) REVERT: I 129 GLU cc_start: 0.7094 (pm20) cc_final: 0.6714 (pm20) REVERT: I 138 LEU cc_start: 0.8444 (tp) cc_final: 0.8095 (tt) REVERT: I 157 VAL cc_start: 0.8724 (t) cc_final: 0.8424 (m) REVERT: I 165 LYS cc_start: 0.8055 (mttm) cc_final: 0.7491 (mmmm) REVERT: I 167 THR cc_start: 0.7627 (m) cc_final: 0.7362 (p) REVERT: I 168 LYS cc_start: 0.7869 (tttp) cc_final: 0.7513 (mtpp) REVERT: I 175 SER cc_start: 0.8175 (m) cc_final: 0.7888 (p) REVERT: I 176 ILE cc_start: 0.8320 (mt) cc_final: 0.7885 (mm) REVERT: I 182 LYS cc_start: 0.7952 (mttm) cc_final: 0.7605 (ttmm) REVERT: I 183 GLU cc_start: 0.7418 (mm-30) cc_final: 0.6973 (mm-30) REVERT: I 212 GLU cc_start: 0.7262 (pt0) cc_final: 0.6900 (pt0) REVERT: I 215 LEU cc_start: 0.8236 (tp) cc_final: 0.7897 (mt) REVERT: I 219 GLU cc_start: 0.7524 (tp30) cc_final: 0.7130 (tp30) REVERT: I 231 LYS cc_start: 0.8190 (mmmt) cc_final: 0.7850 (mmmt) REVERT: I 232 LYS cc_start: 0.7646 (tppt) cc_final: 0.7253 (ttmm) REVERT: I 267 LYS cc_start: 0.8179 (ttpp) cc_final: 0.7862 (ttpp) REVERT: I 278 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7476 (mm-30) REVERT: I 279 ILE cc_start: 0.8057 (mt) cc_final: 0.7754 (mm) REVERT: I 311 CYS cc_start: 0.8009 (m) cc_final: 0.7367 (m) REVERT: I 389 GLU cc_start: 0.7457 (mp0) cc_final: 0.7071 (mp0) REVERT: I 399 THR cc_start: 0.8011 (m) cc_final: 0.7736 (p) REVERT: I 405 TYR cc_start: 0.7816 (t80) cc_final: 0.7099 (t80) REVERT: I 416 LEU cc_start: 0.8196 (tp) cc_final: 0.7916 (tt) REVERT: I 427 LYS cc_start: 0.8490 (tttt) cc_final: 0.8287 (tttp) REVERT: I 431 GLU cc_start: 0.7005 (tp30) cc_final: 0.6626 (tp30) REVERT: J 26 SER cc_start: 0.8046 (m) cc_final: 0.7692 (p) REVERT: J 40 ARG cc_start: 0.7432 (mtt90) cc_final: 0.7170 (mtt90) REVERT: J 46 MET cc_start: 0.7310 (mmt) cc_final: 0.6588 (mmt) REVERT: J 81 THR cc_start: 0.7492 (m) cc_final: 0.7106 (p) REVERT: J 83 LYS cc_start: 0.7972 (mtmm) cc_final: 0.7543 (mtmm) REVERT: J 88 MET cc_start: 0.7379 (mmp) cc_final: 0.6971 (mmm) REVERT: J 109 PHE cc_start: 0.7941 (m-80) cc_final: 0.7650 (m-80) REVERT: J 113 MET cc_start: 0.8358 (ptt) cc_final: 0.8122 (ptp) REVERT: J 121 GLN cc_start: 0.7523 (mt0) cc_final: 0.7129 (mt0) REVERT: J 144 GLU cc_start: 0.7422 (tt0) cc_final: 0.7058 (tt0) REVERT: J 164 LYS cc_start: 0.8449 (pttt) cc_final: 0.7786 (ttpp) REVERT: J 168 MET cc_start: 0.6983 (ptp) cc_final: 0.6597 (ptt) REVERT: J 169 GLU cc_start: 0.7480 (tt0) cc_final: 0.7030 (tt0) REVERT: J 183 THR cc_start: 0.8098 (m) cc_final: 0.7730 (p) REVERT: J 201 LYS cc_start: 0.7809 (tttt) cc_final: 0.7587 (tttt) REVERT: J 236 LYS cc_start: 0.7557 (mtpt) cc_final: 0.7315 (mtpt) REVERT: J 269 LYS cc_start: 0.7878 (mmtp) cc_final: 0.7529 (mmtp) REVERT: J 288 LYS cc_start: 0.8321 (mttm) cc_final: 0.8056 (mtmm) REVERT: J 303 MET cc_start: 0.7183 (mmp) cc_final: 0.6706 (mmm) REVERT: J 305 ASP cc_start: 0.7758 (p0) cc_final: 0.7470 (p0) REVERT: J 404 GLN cc_start: 0.7749 (mt0) cc_final: 0.7315 (mt0) REVERT: J 414 ARG cc_start: 0.7340 (OUTLIER) cc_final: 0.6967 (mtp-110) REVERT: J 420 GLU cc_start: 0.7396 (tt0) cc_final: 0.6826 (tt0) REVERT: J 422 GLN cc_start: 0.7894 (mm-40) cc_final: 0.7470 (mp-120) REVERT: J 427 LYS cc_start: 0.7696 (mttm) cc_final: 0.7429 (mmmm) REVERT: J 438 ARG cc_start: 0.7546 (mtm180) cc_final: 0.7180 (mtm180) REVERT: J 441 GLN cc_start: 0.7412 (mt0) cc_final: 0.7117 (mt0) REVERT: J 444 LYS cc_start: 0.8017 (mmmm) cc_final: 0.7637 (mmmm) REVERT: J 447 GLN cc_start: 0.7309 (pt0) cc_final: 0.7103 (pt0) REVERT: Q 36 LYS cc_start: 0.8481 (mmtp) cc_final: 0.8201 (mmtp) REVERT: Q 42 ARG cc_start: 0.6321 (mtp180) cc_final: 0.5740 (mtp180) REVERT: Q 56 GLU cc_start: 0.7359 (tt0) cc_final: 0.6844 (mt-10) REVERT: Q 84 GLN cc_start: 0.7757 (tp40) cc_final: 0.7462 (tm-30) REVERT: Q 88 ARG cc_start: 0.8000 (mmt180) cc_final: 0.7566 (mmt180) REVERT: R 56 SER cc_start: 0.8057 (t) cc_final: 0.7291 (p) REVERT: R 59 MET cc_start: 0.6719 (tpp) cc_final: 0.6421 (tpp) REVERT: R 61 ILE cc_start: 0.7792 (mt) cc_final: 0.7499 (mt) REVERT: R 62 MET cc_start: 0.6363 (mmm) cc_final: 0.6006 (mmm) REVERT: R 79 ARG cc_start: 0.7366 (mtm-85) cc_final: 0.6924 (ttm-80) REVERT: R 84 ASN cc_start: 0.8680 (m-40) cc_final: 0.8157 (m110) REVERT: R 90 THR cc_start: 0.8216 (m) cc_final: 0.7804 (p) REVERT: R 100 LEU cc_start: 0.8589 (mt) cc_final: 0.8283 (mt) REVERT: R 109 HIS cc_start: 0.7959 (m90) cc_final: 0.6717 (m-70) REVERT: R 113 GLU cc_start: 0.7401 (mm-30) cc_final: 0.7089 (mm-30) REVERT: S 54 VAL cc_start: 0.8822 (t) cc_final: 0.8603 (m) REVERT: S 59 THR cc_start: 0.8419 (m) cc_final: 0.7907 (p) REVERT: S 87 VAL cc_start: 0.8521 (t) cc_final: 0.8194 (m) REVERT: S 93 LEU cc_start: 0.8436 (mt) cc_final: 0.8203 (mm) REVERT: S 95 LYS cc_start: 0.8392 (ttmt) cc_final: 0.8081 (ttmt) REVERT: T 43 LYS cc_start: 0.8732 (mttt) cc_final: 0.8345 (mttp) REVERT: T 47 GLN cc_start: 0.7678 (mt0) cc_final: 0.7466 (mt0) REVERT: T 57 LYS cc_start: 0.8022 (mmmt) cc_final: 0.7757 (mtpp) REVERT: T 59 MET cc_start: 0.8216 (tpp) cc_final: 0.7894 (tpp) REVERT: T 93 GLU cc_start: 0.7646 (mp0) cc_final: 0.6653 (mp0) REVERT: T 95 GLN cc_start: 0.8655 (tt0) cc_final: 0.8294 (tp40) REVERT: T 96 THR cc_start: 0.8653 (m) cc_final: 0.8255 (p) REVERT: T 108 LYS cc_start: 0.7790 (mtmm) cc_final: 0.7393 (mtmm) REVERT: T 120 LYS cc_start: 0.8092 (tttp) cc_final: 0.7737 (ttmm) REVERT: U 126 LEU cc_start: 0.8233 (tp) cc_final: 0.7916 (tp) REVERT: U 131 ARG cc_start: 0.7985 (ttm170) cc_final: 0.7611 (mtp85) REVERT: W 41 TYR cc_start: 0.7536 (m-80) cc_final: 0.7071 (m-10) REVERT: W 74 ILE cc_start: 0.8627 (mp) cc_final: 0.8373 (mp) REVERT: W 92 LEU cc_start: 0.8026 (mt) cc_final: 0.7794 (mt) REVERT: W 96 SER cc_start: 0.8186 (p) cc_final: 0.7801 (m) REVERT: W 100 LEU cc_start: 0.7655 (mp) cc_final: 0.7446 (mm) REVERT: W 128 ARG cc_start: 0.8315 (mtp180) cc_final: 0.8013 (mtp-110) REVERT: X 30 THR cc_start: 0.8429 (OUTLIER) cc_final: 0.7883 (p) REVERT: X 66 ILE cc_start: 0.8809 (mt) cc_final: 0.8543 (mm) REVERT: X 77 LYS cc_start: 0.8620 (ttmm) cc_final: 0.7878 (mtmm) REVERT: X 84 MET cc_start: 0.8013 (tpt) cc_final: 0.7751 (tpp) REVERT: X 85 ASP cc_start: 0.7840 (m-30) cc_final: 0.7453 (m-30) REVERT: X 88 TYR cc_start: 0.8204 (m-10) cc_final: 0.7680 (m-80) outliers start: 117 outliers final: 86 residues processed: 1482 average time/residue: 0.2876 time to fit residues: 667.4860 Evaluate side-chains 1524 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 1427 time to evaluate : 1.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 751 ILE Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 293 GLU Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 73 GLU Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 83 ARG Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 299 optimal weight: 0.9990 chunk 461 optimal weight: 0.8980 chunk 293 optimal weight: 0.9980 chunk 357 optimal weight: 0.7980 chunk 3 optimal weight: 6.9990 chunk 233 optimal weight: 2.9990 chunk 485 optimal weight: 9.9990 chunk 275 optimal weight: 0.0020 chunk 411 optimal weight: 0.1980 chunk 157 optimal weight: 0.6980 chunk 182 optimal weight: 0.9980 overall best weight: 0.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 719 HIS A 902 ASN A1896 GLN A2181 ASN C 283 ASN D 113 GLN E 115 ASN F 44 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 275 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.121637 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.101833 restraints weight = 78384.997| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.105038 restraints weight = 38670.938| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.107142 restraints weight = 22690.086| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.108534 restraints weight = 15185.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.109479 restraints weight = 11294.516| |-----------------------------------------------------------------------------| r_work (final): 0.3416 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7228 moved from start: 0.3152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 44224 Z= 0.131 Angle : 0.605 11.017 60880 Z= 0.317 Chirality : 0.043 0.322 6937 Planarity : 0.004 0.087 6837 Dihedral : 21.503 171.760 8214 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 9.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.64 % Allowed : 19.15 % Favored : 78.21 % 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: 4651 helix: 1.76 (0.11), residues: 2346 sheet: 0.53 (0.20), residues: 675 loop : 0.20 (0.15), residues: 1630 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG E 184 TYR 0.034 0.001 TYR T 40 PHE 0.017 0.001 PHE W 78 TRP 0.104 0.003 TRP A 667 HIS 0.009 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00273 / 0.13 (44216) covalent geometry : angle 0.60494 / 0.32 (60871) hydrogen bonds : bond 0.04042 / 2.68 ( 2157) hydrogen bonds : angle 3.80077 / 2.74 ( 5922) metal coordination : bond 0.00712 / 0.30 ( 8) metal coordination : angle 1.60397 / 0.69 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1548 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1441 time to evaluate : 1.385 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: 0.6777 (ptp-170) cc_final: 0.6332 (ptp90) REVERT: A 652 GLN cc_start: 0.7676 (mt0) cc_final: 0.7412 (mt0) REVERT: A 654 ILE cc_start: 0.8368 (mt) cc_final: 0.8126 (mp) REVERT: A 684 MET cc_start: 0.7460 (tpt) cc_final: 0.7195 (tpt) REVERT: A 686 LEU cc_start: 0.8398 (mt) cc_final: 0.8071 (mt) REVERT: A 733 GLN cc_start: 0.8346 (mm-40) cc_final: 0.8102 (mm110) REVERT: A 742 TYR cc_start: 0.6445 (OUTLIER) cc_final: 0.5893 (m-80) REVERT: A 766 ASN cc_start: 0.7830 (m110) cc_final: 0.7110 (p0) REVERT: A 779 GLN cc_start: 0.6793 (mt0) cc_final: 0.6551 (mp10) REVERT: A 789 MET cc_start: 0.7294 (mmp) cc_final: 0.6784 (mmp) REVERT: A 822 ASN cc_start: 0.8159 (t0) cc_final: 0.7773 (m-40) REVERT: A 827 LYS cc_start: 0.8458 (mtpt) cc_final: 0.8042 (mtpt) REVERT: A 828 ARG cc_start: 0.8340 (ttp-110) cc_final: 0.8025 (ttp-110) REVERT: A 851 LYS cc_start: 0.8072 (mmtp) cc_final: 0.7795 (mmtp) REVERT: A 860 ARG cc_start: 0.6536 (ptp-110) cc_final: 0.6216 (ptp-110) REVERT: A 899 LYS cc_start: 0.7715 (mtmt) cc_final: 0.7153 (mtmm) REVERT: A 968 ARG cc_start: 0.8024 (ttm-80) cc_final: 0.7353 (mtp85) REVERT: A 1899 GLU cc_start: 0.7211 (mt-10) cc_final: 0.6979 (mt-10) REVERT: A 1902 GLU cc_start: 0.7388 (tp30) cc_final: 0.6949 (tp30) REVERT: A 1909 GLU cc_start: 0.6864 (mt-10) cc_final: 0.6593 (mm-30) REVERT: A 1948 PHE cc_start: 0.7585 (t80) cc_final: 0.7029 (t80) REVERT: A 1952 THR cc_start: 0.7820 (p) cc_final: 0.7304 (p) REVERT: A 1963 GLN cc_start: 0.8068 (tp40) cc_final: 0.7254 (tm-30) REVERT: A 1967 ASP cc_start: 0.7617 (m-30) cc_final: 0.7305 (m-30) REVERT: A 1977 ILE cc_start: 0.8254 (mt) cc_final: 0.7879 (mm) REVERT: A 1984 GLU cc_start: 0.7040 (tp30) cc_final: 0.6766 (tp30) REVERT: A 2023 ARG cc_start: 0.7792 (mmm160) cc_final: 0.6727 (tpp80) REVERT: A 2026 CYS cc_start: 0.6971 (m) cc_final: 0.6712 (m) REVERT: A 2029 ARG cc_start: 0.7326 (mmm-85) cc_final: 0.6950 (ttp-170) REVERT: A 2038 ILE cc_start: 0.7965 (mt) cc_final: 0.7668 (tp) REVERT: A 2041 ASP cc_start: 0.7347 (m-30) cc_final: 0.7063 (m-30) REVERT: A 2069 THR cc_start: 0.6793 (p) cc_final: 0.6580 (t) REVERT: A 2071 MET cc_start: 0.6098 (mmm) cc_final: 0.5853 (mmm) REVERT: A 2081 TYR cc_start: 0.7973 (t80) cc_final: 0.7651 (t80) REVERT: A 2101 LEU cc_start: 0.8374 (mt) cc_final: 0.8132 (mm) REVERT: A 2131 ASP cc_start: 0.8037 (p0) cc_final: 0.7689 (p0) REVERT: B 133 MET cc_start: 0.5605 (mmt) cc_final: 0.5377 (mmt) REVERT: B 260 ARG cc_start: 0.7166 (mpp80) cc_final: 0.6960 (mpp80) REVERT: B 277 TRP cc_start: 0.7202 (m100) cc_final: 0.6805 (m100) REVERT: C 73 GLN cc_start: 0.7626 (mt0) cc_final: 0.7163 (mm-40) REVERT: C 74 VAL cc_start: 0.8331 (m) cc_final: 0.8067 (p) REVERT: C 112 ILE cc_start: 0.7947 (OUTLIER) cc_final: 0.7562 (pt) REVERT: C 160 TYR cc_start: 0.5988 (m-80) cc_final: 0.5530 (m-10) REVERT: C 191 ARG cc_start: 0.7209 (mtm180) cc_final: 0.6916 (mtm-85) REVERT: C 220 MET cc_start: 0.7587 (mmt) cc_final: 0.7236 (mmt) REVERT: C 286 ASP cc_start: 0.7550 (m-30) cc_final: 0.7206 (t0) REVERT: C 310 GLN cc_start: 0.8196 (mt0) cc_final: 0.7788 (mt0) REVERT: C 358 TYR cc_start: 0.7492 (t80) cc_final: 0.6874 (t80) REVERT: C 366 ILE cc_start: 0.8375 (tp) cc_final: 0.8146 (tt) REVERT: D 25 GLN cc_start: 0.8409 (tp40) cc_final: 0.7695 (tp40) REVERT: D 29 ASN cc_start: 0.8342 (m-40) cc_final: 0.7846 (m-40) REVERT: D 100 ASN cc_start: 0.5571 (p0) cc_final: 0.5249 (p0) REVERT: E 17 SER cc_start: 0.8520 (m) cc_final: 0.7703 (t) REVERT: E 37 SER cc_start: 0.8077 (m) cc_final: 0.7746 (p) REVERT: E 43 GLU cc_start: 0.6560 (mp0) cc_final: 0.5680 (mp0) REVERT: E 44 ASN cc_start: 0.7641 (t0) cc_final: 0.6977 (m-40) REVERT: E 47 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6795 (mp0) REVERT: E 59 LYS cc_start: 0.8259 (mtmt) cc_final: 0.7941 (mtpp) REVERT: E 107 LYS cc_start: 0.7570 (pttt) cc_final: 0.7302 (pttm) REVERT: E 115 ASN cc_start: 0.7396 (OUTLIER) cc_final: 0.7151 (m-40) REVERT: E 122 LEU cc_start: 0.8507 (tp) cc_final: 0.8056 (tp) REVERT: E 123 ARG cc_start: 0.7459 (mtp85) cc_final: 0.7232 (mtp85) REVERT: E 125 LYS cc_start: 0.8011 (mttt) cc_final: 0.7430 (mtmm) REVERT: E 132 GLU cc_start: 0.7341 (tt0) cc_final: 0.6790 (tt0) REVERT: E 168 LYS cc_start: 0.7680 (ttmt) cc_final: 0.7343 (ttmt) REVERT: E 177 PHE cc_start: 0.8046 (t80) cc_final: 0.7750 (t80) REVERT: E 180 LEU cc_start: 0.8205 (mt) cc_final: 0.7858 (mm) REVERT: E 189 ASP cc_start: 0.7452 (m-30) cc_final: 0.7192 (m-30) REVERT: E 190 VAL cc_start: 0.8202 (t) cc_final: 0.7786 (p) REVERT: E 205 ARG cc_start: 0.7366 (tpp-160) cc_final: 0.7007 (tpt-90) REVERT: E 229 HIS cc_start: 0.8021 (t70) cc_final: 0.7448 (t70) REVERT: E 231 LYS cc_start: 0.8138 (mttp) cc_final: 0.7605 (mttp) REVERT: E 232 LYS cc_start: 0.8147 (tptt) cc_final: 0.7898 (tptt) REVERT: E 245 VAL cc_start: 0.7875 (t) cc_final: 0.7560 (m) REVERT: E 247 ASN cc_start: 0.7992 (m110) cc_final: 0.7763 (m110) REVERT: E 249 ARG cc_start: 0.6965 (OUTLIER) cc_final: 0.6499 (mmt-90) REVERT: E 278 GLU cc_start: 0.7208 (mm-30) cc_final: 0.6825 (tp30) REVERT: E 287 ILE cc_start: 0.7642 (mt) cc_final: 0.7281 (mm) REVERT: E 306 MET cc_start: 0.7337 (mmp) cc_final: 0.7091 (mmp) REVERT: E 332 ASN cc_start: 0.8297 (p0) cc_final: 0.7862 (p0) REVERT: E 369 GLN cc_start: 0.7971 (mp10) cc_final: 0.7764 (mp10) REVERT: E 371 MET cc_start: 0.8130 (mtt) cc_final: 0.7447 (mtt) REVERT: E 372 LYS cc_start: 0.8542 (mtpt) cc_final: 0.8303 (mtpt) REVERT: E 384 ILE cc_start: 0.8374 (mt) cc_final: 0.7869 (tt) REVERT: E 403 LEU cc_start: 0.8002 (tt) cc_final: 0.7705 (tp) REVERT: E 418 LYS cc_start: 0.7903 (ttmm) cc_final: 0.7677 (ttmm) REVERT: E 431 GLU cc_start: 0.7155 (mt-10) cc_final: 0.6909 (mm-30) REVERT: E 439 ASP cc_start: 0.7176 (p0) cc_final: 0.6800 (p0) REVERT: F 18 ARG cc_start: 0.7975 (mmm-85) cc_final: 0.7384 (mtp85) REVERT: F 38 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7577 (mm-30) REVERT: F 67 LYS cc_start: 0.7797 (tttp) cc_final: 0.7507 (tttp) REVERT: F 71 ARG cc_start: 0.7631 (tpp-160) cc_final: 0.7389 (tpp80) REVERT: F 97 ASP cc_start: 0.7168 (m-30) cc_final: 0.6714 (t0) REVERT: F 101 THR cc_start: 0.7813 (m) cc_final: 0.7204 (p) REVERT: F 107 GLU cc_start: 0.6906 (mt-10) cc_final: 0.6616 (mt-10) REVERT: F 115 LYS cc_start: 0.7968 (mtmt) cc_final: 0.7694 (ptpt) REVERT: F 117 GLU cc_start: 0.6794 (tp30) cc_final: 0.6338 (tp30) REVERT: F 121 GLN cc_start: 0.8207 (mt0) cc_final: 0.7820 (mt0) REVERT: F 130 ARG cc_start: 0.7717 (ttm170) cc_final: 0.7112 (ttm170) REVERT: F 137 ILE cc_start: 0.7839 (OUTLIER) cc_final: 0.7438 (mt) REVERT: F 160 LYS cc_start: 0.7194 (ttpt) cc_final: 0.6629 (mmmt) REVERT: F 184 LYS cc_start: 0.8202 (mmtm) cc_final: 0.7896 (mmtm) REVERT: F 188 GLN cc_start: 0.7523 (mt0) cc_final: 0.7043 (pt0) REVERT: F 202 ILE cc_start: 0.7878 (mt) cc_final: 0.7651 (mm) REVERT: F 207 ARG cc_start: 0.7335 (mtp85) cc_final: 0.6914 (mtp180) REVERT: F 216 ASP cc_start: 0.7010 (m-30) cc_final: 0.6569 (m-30) REVERT: F 246 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6919 (mt-10) REVERT: F 258 LEU cc_start: 0.7993 (mt) cc_final: 0.7643 (mt) REVERT: F 274 GLU cc_start: 0.7263 (mm-30) cc_final: 0.6979 (mm-30) REVERT: F 276 ILE cc_start: 0.7903 (mt) cc_final: 0.7594 (mt) REVERT: F 279 LYS cc_start: 0.7822 (tppp) cc_final: 0.7530 (tptp) REVERT: F 286 GLU cc_start: 0.6695 (mt-10) cc_final: 0.6325 (mt-10) REVERT: F 341 GLN cc_start: 0.7691 (mm-40) cc_final: 0.7172 (mt0) REVERT: F 368 LYS cc_start: 0.8432 (ttmt) cc_final: 0.8023 (ttmt) REVERT: F 387 TYR cc_start: 0.8195 (m-80) cc_final: 0.7954 (m-80) REVERT: F 388 THR cc_start: 0.7863 (m) cc_final: 0.7425 (p) REVERT: F 389 VAL cc_start: 0.7560 (t) cc_final: 0.7310 (p) REVERT: F 391 THR cc_start: 0.7930 (m) cc_final: 0.7121 (p) REVERT: F 392 ARG cc_start: 0.7681 (ttp-110) cc_final: 0.7183 (ptm-80) REVERT: F 420 GLU cc_start: 0.7293 (tt0) cc_final: 0.6770 (tt0) REVERT: F 422 GLN cc_start: 0.7639 (mm-40) cc_final: 0.6993 (mm-40) REVERT: F 434 LEU cc_start: 0.7292 (mp) cc_final: 0.6940 (mp) REVERT: F 444 LYS cc_start: 0.7827 (mmtp) cc_final: 0.7515 (mttm) REVERT: G 43 GLU cc_start: 0.6889 (mp0) cc_final: 0.6569 (mp0) REVERT: G 66 VAL cc_start: 0.8049 (t) cc_final: 0.7711 (m) REVERT: G 79 LEU cc_start: 0.7960 (mt) cc_final: 0.7623 (mt) REVERT: G 107 LYS cc_start: 0.7822 (pttt) cc_final: 0.7418 (pttt) REVERT: G 110 GLU cc_start: 0.7211 (tp30) cc_final: 0.6352 (tp30) REVERT: G 114 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6457 (mt-10) REVERT: G 126 GLU cc_start: 0.7322 (mt-10) cc_final: 0.6576 (mt-10) REVERT: G 128 LYS cc_start: 0.8086 (tttt) cc_final: 0.7703 (ttmm) REVERT: G 132 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6723 (mt-10) REVERT: G 134 GLU cc_start: 0.7544 (tm-30) cc_final: 0.7211 (tm-30) REVERT: G 173 ASP cc_start: 0.7098 (t0) cc_final: 0.6552 (p0) REVERT: G 176 ILE cc_start: 0.8340 (tp) cc_final: 0.7999 (tp) REVERT: G 183 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7419 (mm-30) REVERT: G 206 CYS cc_start: 0.8355 (t) cc_final: 0.7606 (p) REVERT: G 209 TYR cc_start: 0.7293 (m-10) cc_final: 0.6888 (m-80) REVERT: G 212 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7310 (mm-30) REVERT: G 219 GLU cc_start: 0.7079 (tp30) cc_final: 0.6621 (tp30) REVERT: G 225 LYS cc_start: 0.8378 (mmpt) cc_final: 0.7971 (mmpt) REVERT: G 232 LYS cc_start: 0.8481 (mttt) cc_final: 0.7892 (mtmm) REVERT: G 244 ASP cc_start: 0.7238 (m-30) cc_final: 0.6625 (m-30) REVERT: G 249 ARG cc_start: 0.7546 (mtp85) cc_final: 0.7188 (mtp85) REVERT: G 254 GLN cc_start: 0.7763 (mm-40) cc_final: 0.7275 (mm-40) REVERT: G 256 ILE cc_start: 0.7658 (tt) cc_final: 0.7381 (tp) REVERT: G 259 MET cc_start: 0.6553 (mmt) cc_final: 0.6291 (mmt) REVERT: G 265 LYS cc_start: 0.7657 (ttpt) cc_final: 0.7222 (ttpp) REVERT: G 289 GLN cc_start: 0.7732 (mt0) cc_final: 0.7500 (mt0) REVERT: G 323 ILE cc_start: 0.7969 (OUTLIER) cc_final: 0.7643 (mt) REVERT: G 326 ILE cc_start: 0.8108 (mm) cc_final: 0.7694 (tp) REVERT: G 356 ASP cc_start: 0.6877 (t0) cc_final: 0.6580 (t0) REVERT: G 369 GLN cc_start: 0.7735 (mp10) cc_final: 0.7271 (tp40) REVERT: G 370 GLU cc_start: 0.7432 (mt-10) cc_final: 0.6773 (mt-10) REVERT: G 372 LYS cc_start: 0.8061 (ttmt) cc_final: 0.7735 (ttpp) REVERT: G 378 ARG cc_start: 0.7739 (mmm160) cc_final: 0.7425 (mmm160) REVERT: G 381 THR cc_start: 0.8126 (m) cc_final: 0.7754 (p) REVERT: G 382 GLU cc_start: 0.7176 (mt-10) cc_final: 0.6730 (mt-10) REVERT: G 384 ILE cc_start: 0.8401 (mt) cc_final: 0.7958 (pt) REVERT: G 415 LEU cc_start: 0.7920 (mt) cc_final: 0.7634 (mt) REVERT: G 418 LYS cc_start: 0.8202 (mtpt) cc_final: 0.7957 (mtpt) REVERT: G 426 GLU cc_start: 0.6402 (mm-30) cc_final: 0.6171 (mm-30) REVERT: G 439 ASP cc_start: 0.7451 (p0) cc_final: 0.7250 (p0) REVERT: G 441 LYS cc_start: 0.8320 (mttt) cc_final: 0.7963 (mttp) REVERT: G 445 LYS cc_start: 0.7914 (mttm) cc_final: 0.7610 (mttm) REVERT: H 20 GLU cc_start: 0.7007 (OUTLIER) cc_final: 0.6465 (mp0) REVERT: H 46 MET cc_start: 0.7141 (mtp) cc_final: 0.6756 (mtp) REVERT: H 53 ARG cc_start: 0.7854 (mtp180) cc_final: 0.7460 (mtp180) REVERT: H 90 MET cc_start: 0.7550 (mtm) cc_final: 0.7288 (ttm) REVERT: H 98 THR cc_start: 0.8023 (m) cc_final: 0.7610 (p) REVERT: H 113 MET cc_start: 0.6786 (ptt) cc_final: 0.6478 (ptp) REVERT: H 133 GLU cc_start: 0.7210 (tt0) cc_final: 0.6936 (tt0) REVERT: H 135 THR cc_start: 0.8024 (m) cc_final: 0.7637 (t) REVERT: H 136 GLU cc_start: 0.7012 (pm20) cc_final: 0.6550 (pm20) REVERT: H 141 GLU cc_start: 0.7424 (tt0) cc_final: 0.6522 (tp30) REVERT: H 146 GLN cc_start: 0.7684 (tm-30) cc_final: 0.7046 (tm-30) REVERT: H 162 THR cc_start: 0.8139 (m) cc_final: 0.7627 (p) REVERT: H 163 LEU cc_start: 0.7862 (mt) cc_final: 0.7494 (mm) REVERT: H 167 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6874 (mp0) REVERT: H 177 LYS cc_start: 0.7923 (ptpt) cc_final: 0.7514 (ptpt) REVERT: H 197 LYS cc_start: 0.8366 (mtpt) cc_final: 0.8108 (ttmm) REVERT: H 232 LEU cc_start: 0.8131 (mt) cc_final: 0.7919 (tp) REVERT: H 246 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7180 (mt-10) REVERT: H 248 ASP cc_start: 0.7256 (m-30) cc_final: 0.6762 (m-30) REVERT: H 249 VAL cc_start: 0.7705 (p) cc_final: 0.7213 (t) REVERT: H 274 GLU cc_start: 0.7316 (mt-10) cc_final: 0.7081 (mt-10) REVERT: H 275 GLN cc_start: 0.7413 (mm110) cc_final: 0.7102 (mm110) REVERT: H 277 ASN cc_start: 0.7607 (m-40) cc_final: 0.7184 (m-40) REVERT: H 282 GLU cc_start: 0.6880 (mt-10) cc_final: 0.6498 (mm-30) REVERT: H 332 ILE cc_start: 0.8332 (mt) cc_final: 0.8002 (tt) REVERT: H 334 ARG cc_start: 0.7277 (ttp80) cc_final: 0.7048 (ttp80) REVERT: H 335 ILE cc_start: 0.7796 (mt) cc_final: 0.7483 (mt) REVERT: H 342 SER cc_start: 0.7216 (m) cc_final: 0.6809 (t) REVERT: H 352 ASP cc_start: 0.7208 (m-30) cc_final: 0.6889 (m-30) REVERT: H 353 ARG cc_start: 0.6955 (ttm-80) cc_final: 0.6640 (ttm-80) REVERT: H 369 GLN cc_start: 0.7685 (tp-100) cc_final: 0.7351 (tt0) REVERT: H 382 MET cc_start: 0.6930 (ttp) cc_final: 0.6663 (ttp) REVERT: H 385 ASP cc_start: 0.7805 (m-30) cc_final: 0.7511 (m-30) REVERT: H 404 GLN cc_start: 0.7323 (mt0) cc_final: 0.7113 (mt0) REVERT: H 416 ARG cc_start: 0.7537 (ptt90) cc_final: 0.6967 (ptt-90) REVERT: H 422 GLN cc_start: 0.7778 (mm110) cc_final: 0.7509 (mm110) REVERT: H 441 GLN cc_start: 0.7772 (mt0) cc_final: 0.7490 (mt0) REVERT: I 17 SER cc_start: 0.8151 (m) cc_final: 0.7392 (t) REVERT: I 21 VAL cc_start: 0.7806 (t) cc_final: 0.7502 (m) REVERT: I 40 VAL cc_start: 0.8056 (t) cc_final: 0.7716 (p) REVERT: I 54 GLU cc_start: 0.7415 (mm-30) cc_final: 0.7024 (mm-30) REVERT: I 79 LEU cc_start: 0.8516 (mt) cc_final: 0.8233 (mm) REVERT: I 89 SER cc_start: 0.7933 (m) cc_final: 0.7720 (t) REVERT: I 114 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6679 (mt-10) REVERT: I 138 LEU cc_start: 0.8451 (tp) cc_final: 0.8219 (tt) REVERT: I 157 VAL cc_start: 0.8731 (t) cc_final: 0.8439 (m) REVERT: I 165 LYS cc_start: 0.8056 (mttm) cc_final: 0.7483 (mmmm) REVERT: I 167 THR cc_start: 0.7619 (m) cc_final: 0.7367 (p) REVERT: I 168 LYS cc_start: 0.7859 (tttp) cc_final: 0.7529 (mtpp) REVERT: I 175 SER cc_start: 0.8126 (m) cc_final: 0.7841 (p) REVERT: I 176 ILE cc_start: 0.8300 (mt) cc_final: 0.7860 (mm) REVERT: I 182 LYS cc_start: 0.7939 (mttm) cc_final: 0.7587 (ttmm) REVERT: I 183 GLU cc_start: 0.7395 (mm-30) cc_final: 0.7136 (mm-30) REVERT: I 212 GLU cc_start: 0.7223 (pt0) cc_final: 0.6903 (pt0) REVERT: I 216 GLU cc_start: 0.6800 (tp30) cc_final: 0.6594 (tp30) REVERT: I 231 LYS cc_start: 0.8235 (mmmt) cc_final: 0.7838 (mmmt) REVERT: I 232 LYS cc_start: 0.7651 (tppt) cc_final: 0.7399 (ttmm) REVERT: I 267 LYS cc_start: 0.8181 (ttpp) cc_final: 0.7862 (ttpp) REVERT: I 268 LYS cc_start: 0.8201 (mtmt) cc_final: 0.7895 (mtpt) REVERT: I 278 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7384 (mm-30) REVERT: I 279 ILE cc_start: 0.8049 (mt) cc_final: 0.7749 (mm) REVERT: I 305 HIS cc_start: 0.8038 (p90) cc_final: 0.7221 (p-80) REVERT: I 311 CYS cc_start: 0.8020 (m) cc_final: 0.7515 (m) REVERT: I 339 ARG cc_start: 0.7701 (mmm160) cc_final: 0.7431 (mtp-110) REVERT: I 397 ILE cc_start: 0.7700 (OUTLIER) cc_final: 0.7483 (mp) REVERT: I 399 THR cc_start: 0.8017 (m) cc_final: 0.7742 (p) REVERT: I 405 TYR cc_start: 0.7777 (t80) cc_final: 0.7106 (t80) REVERT: I 427 LYS cc_start: 0.8511 (tttt) cc_final: 0.8257 (tttp) REVERT: I 431 GLU cc_start: 0.6936 (tp30) cc_final: 0.6544 (tp30) REVERT: J 29 ARG cc_start: 0.7302 (mmt-90) cc_final: 0.7101 (mmt180) REVERT: J 40 ARG cc_start: 0.7419 (mtt90) cc_final: 0.7127 (mtt90) REVERT: J 46 MET cc_start: 0.7314 (mmt) cc_final: 0.6596 (mmt) REVERT: J 54 ARG cc_start: 0.7784 (ttt90) cc_final: 0.7573 (ttt90) REVERT: J 81 THR cc_start: 0.7480 (m) cc_final: 0.7091 (p) REVERT: J 83 LYS cc_start: 0.7954 (mtmm) cc_final: 0.7426 (mtmm) REVERT: J 88 MET cc_start: 0.7362 (mmp) cc_final: 0.6971 (mmm) REVERT: J 109 PHE cc_start: 0.7941 (m-80) cc_final: 0.7663 (m-80) REVERT: J 113 MET cc_start: 0.8309 (ptt) cc_final: 0.8087 (ptp) REVERT: J 121 GLN cc_start: 0.7525 (mt0) cc_final: 0.7170 (mt0) REVERT: J 144 GLU cc_start: 0.7404 (tt0) cc_final: 0.7048 (tt0) REVERT: J 164 LYS cc_start: 0.8462 (pttt) cc_final: 0.7809 (ttpp) REVERT: J 168 MET cc_start: 0.6987 (ptp) cc_final: 0.6584 (ptt) REVERT: J 169 GLU cc_start: 0.7430 (tt0) cc_final: 0.6991 (tt0) REVERT: J 201 LYS cc_start: 0.7753 (tttt) cc_final: 0.7523 (tttt) REVERT: J 236 LYS cc_start: 0.7558 (mtpt) cc_final: 0.7292 (mtpt) REVERT: J 269 LYS cc_start: 0.7825 (mmtp) cc_final: 0.7391 (mmtp) REVERT: J 273 ARG cc_start: 0.7459 (mpt-90) cc_final: 0.6981 (mpt-90) REVERT: J 288 LYS cc_start: 0.8296 (mttm) cc_final: 0.8077 (mtmm) REVERT: J 303 MET cc_start: 0.7067 (mmp) cc_final: 0.6514 (mmm) REVERT: J 307 GLU cc_start: 0.7140 (mm-30) cc_final: 0.6831 (mm-30) REVERT: J 334 ARG cc_start: 0.7725 (ttm-80) cc_final: 0.7418 (ttm-80) REVERT: J 404 GLN cc_start: 0.7719 (mt0) cc_final: 0.7304 (mt0) REVERT: J 420 GLU cc_start: 0.7366 (tt0) cc_final: 0.6821 (tt0) REVERT: J 422 GLN cc_start: 0.7892 (mm-40) cc_final: 0.7477 (mp-120) REVERT: J 427 LYS cc_start: 0.7646 (mttm) cc_final: 0.7384 (mmmm) REVERT: J 438 ARG cc_start: 0.7680 (mtm180) cc_final: 0.7120 (mtm180) REVERT: J 441 GLN cc_start: 0.7415 (mt0) cc_final: 0.7112 (mt0) REVERT: J 444 LYS cc_start: 0.8009 (mmmm) cc_final: 0.7619 (mmmm) REVERT: Q 36 LYS cc_start: 0.8459 (mmtp) cc_final: 0.8173 (mmtp) REVERT: Q 42 ARG cc_start: 0.6317 (mtp180) cc_final: 0.5706 (mtp180) REVERT: Q 56 GLU cc_start: 0.7341 (tt0) cc_final: 0.6839 (mt-10) REVERT: Q 88 ARG cc_start: 0.7991 (mmt180) cc_final: 0.7436 (tpp-160) REVERT: R 56 SER cc_start: 0.8069 (t) cc_final: 0.7319 (p) REVERT: R 59 MET cc_start: 0.6704 (tpp) cc_final: 0.6411 (tpp) REVERT: R 61 ILE cc_start: 0.7766 (mt) cc_final: 0.7439 (mt) REVERT: R 62 MET cc_start: 0.6334 (mmm) cc_final: 0.6005 (mmm) REVERT: R 79 ARG cc_start: 0.7372 (mtm-85) cc_final: 0.6913 (ttm-80) REVERT: R 84 ASN cc_start: 0.8649 (m-40) cc_final: 0.7986 (m110) REVERT: R 90 THR cc_start: 0.8227 (m) cc_final: 0.7852 (p) REVERT: R 100 LEU cc_start: 0.8566 (mt) cc_final: 0.8275 (mt) REVERT: R 109 HIS cc_start: 0.8000 (m90) cc_final: 0.6786 (m-70) REVERT: R 113 GLU cc_start: 0.7385 (mm-30) cc_final: 0.7171 (mm-30) REVERT: S 54 VAL cc_start: 0.8826 (t) cc_final: 0.8619 (m) REVERT: S 87 VAL cc_start: 0.8516 (t) cc_final: 0.8193 (m) REVERT: S 93 LEU cc_start: 0.8433 (mt) cc_final: 0.8199 (mm) REVERT: S 95 LYS cc_start: 0.8363 (ttmt) cc_final: 0.8091 (ttmt) REVERT: T 43 LYS cc_start: 0.8738 (mttt) cc_final: 0.8344 (mtpp) REVERT: T 57 LYS cc_start: 0.8029 (mmmt) cc_final: 0.7763 (mtpp) REVERT: T 59 MET cc_start: 0.8210 (tpp) cc_final: 0.7902 (tpp) REVERT: T 70 PHE cc_start: 0.8290 (t80) cc_final: 0.8074 (t80) REVERT: T 93 GLU cc_start: 0.7633 (mp0) cc_final: 0.6612 (mp0) REVERT: T 95 GLN cc_start: 0.8654 (tt0) cc_final: 0.8227 (tp40) REVERT: T 96 THR cc_start: 0.8677 (m) cc_final: 0.8247 (p) REVERT: T 120 LYS cc_start: 0.8081 (tttp) cc_final: 0.7720 (ttmm) REVERT: U 126 LEU cc_start: 0.8171 (tp) cc_final: 0.7859 (tp) REVERT: U 131 ARG cc_start: 0.7986 (ttm170) cc_final: 0.7613 (mtp85) REVERT: V 39 ARG cc_start: 0.8265 (mmt180) cc_final: 0.7989 (mmp80) REVERT: W 41 TYR cc_start: 0.7515 (m-80) cc_final: 0.7050 (m-10) REVERT: W 74 ILE cc_start: 0.8619 (mp) cc_final: 0.8335 (mp) REVERT: W 90 MET cc_start: 0.7626 (mmm) cc_final: 0.7399 (tmm) REVERT: W 92 LEU cc_start: 0.8077 (mt) cc_final: 0.7836 (mt) REVERT: W 96 SER cc_start: 0.8175 (p) cc_final: 0.7801 (m) REVERT: W 128 ARG cc_start: 0.8313 (mtp180) cc_final: 0.8009 (mtp-110) REVERT: X 30 THR cc_start: 0.8421 (OUTLIER) cc_final: 0.7888 (p) REVERT: X 66 ILE cc_start: 0.8800 (mt) cc_final: 0.8541 (mm) REVERT: X 77 LYS cc_start: 0.8577 (ttmm) cc_final: 0.7949 (mtmm) REVERT: X 84 MET cc_start: 0.7985 (tpt) cc_final: 0.7726 (tpp) REVERT: X 85 ASP cc_start: 0.7985 (m-30) cc_final: 0.7733 (m-30) REVERT: X 88 TYR cc_start: 0.8171 (m-10) cc_final: 0.7665 (m-80) outliers start: 107 outliers final: 83 residues processed: 1470 average time/residue: 0.2952 time to fit residues: 679.2690 Evaluate side-chains 1511 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1419 time to evaluate : 1.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 115 ASN Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 299 LEU Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 293 GLU Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 164 LYS Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 317 GLU Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 397 ILE Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain W residue 83 ARG Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 22 optimal weight: 0.8980 chunk 310 optimal weight: 0.8980 chunk 101 optimal weight: 1.9990 chunk 170 optimal weight: 0.4980 chunk 374 optimal weight: 1.9990 chunk 454 optimal weight: 5.9990 chunk 396 optimal weight: 0.9980 chunk 373 optimal weight: 0.5980 chunk 79 optimal weight: 6.9990 chunk 0 optimal weight: 40.0000 chunk 240 optimal weight: 3.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1896 GLN ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 115 ASN F 44 GLN G 115 ASN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 241 HIS ** I 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 275 GLN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.121536 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.101743 restraints weight = 78687.217| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.104946 restraints weight = 38805.373| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.107035 restraints weight = 22747.291| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.108421 restraints weight = 15226.899| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.109364 restraints weight = 11351.001| |-----------------------------------------------------------------------------| r_work (final): 0.3418 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7231 moved from start: 0.3193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.250 44224 Z= 0.183 Angle : 0.689 59.168 60880 Z= 0.377 Chirality : 0.045 0.780 6937 Planarity : 0.004 0.082 6837 Dihedral : 21.504 171.732 8214 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 2.52 % Allowed : 19.69 % Favored : 77.79 % 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: 1.48 (0.12), residues: 4651 helix: 1.73 (0.11), residues: 2347 sheet: 0.52 (0.20), residues: 675 loop : 0.20 (0.15), residues: 1629 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG E 362 TYR 0.074 0.002 TYR C 11 PHE 0.038 0.001 PHE C 394 TRP 0.090 0.004 TRP A 689 HIS 0.030 0.001 HIS I 305 Details of bonding type rmsd/Z covalent geometry : bond 0.00396 / 0.18 (44216) covalent geometry : angle 0.68907 / 0.38 (60871) hydrogen bonds : bond 0.04078 / 2.70 ( 2157) hydrogen bonds : angle 3.80688 / 2.74 ( 5922) metal coordination : bond 0.00764 / 0.33 ( 8) metal coordination : angle 1.58781 / 0.69 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1522 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1420 time to evaluate : 1.692 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: 0.6787 (ptp-170) cc_final: 0.6427 (ptp90) REVERT: A 652 GLN cc_start: 0.7743 (mt0) cc_final: 0.7426 (mt0) REVERT: A 654 ILE cc_start: 0.8383 (mt) cc_final: 0.8122 (mp) REVERT: A 684 MET cc_start: 0.7487 (tpt) cc_final: 0.7205 (tpt) REVERT: A 686 LEU cc_start: 0.8394 (mt) cc_final: 0.8146 (mt) REVERT: A 733 GLN cc_start: 0.8345 (mm-40) cc_final: 0.8106 (mm110) REVERT: A 742 TYR cc_start: 0.6441 (OUTLIER) cc_final: 0.5897 (m-80) REVERT: A 766 ASN cc_start: 0.7827 (m110) cc_final: 0.7112 (p0) REVERT: A 779 GLN cc_start: 0.6816 (mt0) cc_final: 0.6563 (mp10) REVERT: A 789 MET cc_start: 0.7311 (mmp) cc_final: 0.6789 (mmp) REVERT: A 822 ASN cc_start: 0.8162 (t0) cc_final: 0.7770 (m-40) REVERT: A 827 LYS cc_start: 0.8465 (mtpt) cc_final: 0.8045 (mtpt) REVERT: A 828 ARG cc_start: 0.8355 (ttp-110) cc_final: 0.8030 (ttp-110) REVERT: A 851 LYS cc_start: 0.8078 (mmtp) cc_final: 0.7800 (mmtp) REVERT: A 860 ARG cc_start: 0.6640 (ptp-110) cc_final: 0.6316 (ptp-110) REVERT: A 899 LYS cc_start: 0.7723 (mtmt) cc_final: 0.7138 (mtmm) REVERT: A 968 ARG cc_start: 0.8022 (ttm-80) cc_final: 0.7354 (mtp85) REVERT: A 1899 GLU cc_start: 0.7210 (mt-10) cc_final: 0.6969 (mt-10) REVERT: A 1902 GLU cc_start: 0.7386 (tp30) cc_final: 0.6945 (tp30) REVERT: A 1909 GLU cc_start: 0.6867 (mt-10) cc_final: 0.6596 (mm-30) REVERT: A 1948 PHE cc_start: 0.7569 (t80) cc_final: 0.7034 (t80) REVERT: A 1952 THR cc_start: 0.7822 (p) cc_final: 0.7263 (p) REVERT: A 1963 GLN cc_start: 0.8078 (tp40) cc_final: 0.7486 (tm-30) REVERT: A 1977 ILE cc_start: 0.8177 (mt) cc_final: 0.7886 (mm) REVERT: A 1984 GLU cc_start: 0.7052 (tp30) cc_final: 0.6762 (tp30) REVERT: A 2002 ARG cc_start: 0.7830 (mtt90) cc_final: 0.7560 (mtm-85) REVERT: A 2023 ARG cc_start: 0.7792 (mmm160) cc_final: 0.6718 (tpp80) REVERT: A 2026 CYS cc_start: 0.7013 (m) cc_final: 0.6720 (m) REVERT: A 2029 ARG cc_start: 0.7319 (mmm-85) cc_final: 0.6943 (ttp-170) REVERT: A 2038 ILE cc_start: 0.7934 (mt) cc_final: 0.7677 (tp) REVERT: A 2041 ASP cc_start: 0.7333 (m-30) cc_final: 0.7068 (m-30) REVERT: A 2069 THR cc_start: 0.6807 (p) cc_final: 0.6562 (t) REVERT: A 2081 TYR cc_start: 0.7965 (t80) cc_final: 0.7664 (t80) REVERT: A 2101 LEU cc_start: 0.8357 (mt) cc_final: 0.8148 (mm) REVERT: A 2131 ASP cc_start: 0.8043 (p0) cc_final: 0.7686 (p0) REVERT: B 133 MET cc_start: 0.5595 (mmt) cc_final: 0.5372 (mmt) REVERT: B 277 TRP cc_start: 0.7200 (m100) cc_final: 0.6835 (m100) REVERT: C 73 GLN cc_start: 0.7623 (mt0) cc_final: 0.7167 (mm-40) REVERT: C 74 VAL cc_start: 0.8329 (m) cc_final: 0.8067 (p) REVERT: C 112 ILE cc_start: 0.7955 (OUTLIER) cc_final: 0.7570 (pt) REVERT: C 160 TYR cc_start: 0.6014 (m-80) cc_final: 0.5571 (m-10) REVERT: C 191 ARG cc_start: 0.7233 (mtm180) cc_final: 0.6917 (mtm-85) REVERT: C 220 MET cc_start: 0.7593 (mmt) cc_final: 0.7233 (mmt) REVERT: C 286 ASP cc_start: 0.7559 (m-30) cc_final: 0.7263 (t0) REVERT: C 310 GLN cc_start: 0.8185 (mt0) cc_final: 0.7772 (mt0) REVERT: C 358 TYR cc_start: 0.7489 (t80) cc_final: 0.6886 (t80) REVERT: C 364 LYS cc_start: 0.7373 (ptmm) cc_final: 0.6804 (ptmt) REVERT: C 366 ILE cc_start: 0.8388 (tp) cc_final: 0.8161 (tt) REVERT: D 25 GLN cc_start: 0.8411 (tp40) cc_final: 0.7697 (tp40) REVERT: D 29 ASN cc_start: 0.8342 (m-40) cc_final: 0.7844 (m-40) REVERT: E 17 SER cc_start: 0.8532 (m) cc_final: 0.7704 (t) REVERT: E 37 SER cc_start: 0.8083 (m) cc_final: 0.7750 (p) REVERT: E 43 GLU cc_start: 0.6521 (mp0) cc_final: 0.5700 (mp0) REVERT: E 44 ASN cc_start: 0.7655 (t0) cc_final: 0.6983 (m-40) REVERT: E 47 GLU cc_start: 0.7115 (mt-10) cc_final: 0.6792 (mp0) REVERT: E 59 LYS cc_start: 0.8252 (mtmt) cc_final: 0.7942 (mtpp) REVERT: E 107 LYS cc_start: 0.7570 (pttt) cc_final: 0.7271 (pttm) REVERT: E 113 MET cc_start: 0.7130 (tpt) cc_final: 0.6916 (tpp) REVERT: E 114 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6848 (tt0) REVERT: E 122 LEU cc_start: 0.8526 (tp) cc_final: 0.8064 (tp) REVERT: E 123 ARG cc_start: 0.7459 (mtp85) cc_final: 0.7216 (mtp85) REVERT: E 125 LYS cc_start: 0.8008 (mttt) cc_final: 0.7437 (mtmm) REVERT: E 132 GLU cc_start: 0.7347 (tt0) cc_final: 0.6792 (tt0) REVERT: E 168 LYS cc_start: 0.7673 (ttmt) cc_final: 0.7346 (ttmt) REVERT: E 177 PHE cc_start: 0.8018 (t80) cc_final: 0.7741 (t80) REVERT: E 180 LEU cc_start: 0.8194 (mt) cc_final: 0.7871 (mm) REVERT: E 182 LYS cc_start: 0.7245 (mmmt) cc_final: 0.6996 (mmmt) REVERT: E 189 ASP cc_start: 0.7428 (m-30) cc_final: 0.7146 (m-30) REVERT: E 190 VAL cc_start: 0.8192 (t) cc_final: 0.7764 (p) REVERT: E 229 HIS cc_start: 0.7955 (t70) cc_final: 0.7449 (t70) REVERT: E 231 LYS cc_start: 0.8157 (mttp) cc_final: 0.7597 (mttp) REVERT: E 232 LYS cc_start: 0.8156 (tptt) cc_final: 0.7903 (tptt) REVERT: E 245 VAL cc_start: 0.7847 (t) cc_final: 0.7575 (m) REVERT: E 247 ASN cc_start: 0.7994 (m110) cc_final: 0.7740 (m110) REVERT: E 249 ARG cc_start: 0.6954 (OUTLIER) cc_final: 0.6478 (mmt-90) REVERT: E 278 GLU cc_start: 0.7184 (mm-30) cc_final: 0.6820 (tp30) REVERT: E 287 ILE cc_start: 0.7601 (mt) cc_final: 0.7250 (mm) REVERT: E 306 MET cc_start: 0.7345 (mmp) cc_final: 0.7092 (mmp) REVERT: E 332 ASN cc_start: 0.8324 (p0) cc_final: 0.7877 (p0) REVERT: E 369 GLN cc_start: 0.7965 (mp10) cc_final: 0.7755 (mp10) REVERT: E 371 MET cc_start: 0.8130 (mtt) cc_final: 0.7439 (mtt) REVERT: E 372 LYS cc_start: 0.8540 (mtpt) cc_final: 0.8310 (mtpt) REVERT: E 384 ILE cc_start: 0.8379 (mt) cc_final: 0.7873 (tt) REVERT: E 403 LEU cc_start: 0.7993 (tt) cc_final: 0.7714 (tp) REVERT: E 418 LYS cc_start: 0.7894 (ttmm) cc_final: 0.7679 (ttmm) REVERT: E 439 ASP cc_start: 0.7158 (p0) cc_final: 0.6807 (p0) REVERT: F 18 ARG cc_start: 0.7977 (mmm-85) cc_final: 0.7387 (mtp85) REVERT: F 38 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7581 (mm-30) REVERT: F 67 LYS cc_start: 0.7820 (tttp) cc_final: 0.7509 (tttp) REVERT: F 71 ARG cc_start: 0.7619 (tpp-160) cc_final: 0.7396 (tpp80) REVERT: F 90 MET cc_start: 0.8245 (mtm) cc_final: 0.8010 (mtm) REVERT: F 97 ASP cc_start: 0.7183 (m-30) cc_final: 0.6715 (t0) REVERT: F 101 THR cc_start: 0.7818 (m) cc_final: 0.7210 (p) REVERT: F 107 GLU cc_start: 0.6900 (mt-10) cc_final: 0.6623 (mt-10) REVERT: F 115 LYS cc_start: 0.7959 (mtmt) cc_final: 0.7693 (ptpt) REVERT: F 117 GLU cc_start: 0.6776 (tp30) cc_final: 0.6344 (tp30) REVERT: F 121 GLN cc_start: 0.8215 (mt0) cc_final: 0.7824 (mt0) REVERT: F 130 ARG cc_start: 0.7722 (ttm170) cc_final: 0.7114 (ttm170) REVERT: F 137 ILE cc_start: 0.7836 (OUTLIER) cc_final: 0.7435 (mt) REVERT: F 160 LYS cc_start: 0.7128 (ttpt) cc_final: 0.6634 (mmmt) REVERT: F 184 LYS cc_start: 0.8212 (mmtm) cc_final: 0.7896 (mmtm) REVERT: F 188 GLN cc_start: 0.7536 (mt0) cc_final: 0.7045 (pt0) REVERT: F 202 ILE cc_start: 0.7887 (mt) cc_final: 0.7656 (mm) REVERT: F 207 ARG cc_start: 0.7367 (mtp85) cc_final: 0.6926 (mtp180) REVERT: F 216 ASP cc_start: 0.7009 (m-30) cc_final: 0.6574 (m-30) REVERT: F 246 GLU cc_start: 0.7139 (mt-10) cc_final: 0.6926 (mt-10) REVERT: F 258 LEU cc_start: 0.7997 (mt) cc_final: 0.7642 (mt) REVERT: F 274 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6971 (mm-30) REVERT: F 276 ILE cc_start: 0.7890 (mt) cc_final: 0.7600 (mt) REVERT: F 279 LYS cc_start: 0.7874 (tppp) cc_final: 0.7531 (tptp) REVERT: F 286 GLU cc_start: 0.6614 (mt-10) cc_final: 0.6334 (mt-10) REVERT: F 341 GLN cc_start: 0.7662 (mm-40) cc_final: 0.7173 (mt0) REVERT: F 368 LYS cc_start: 0.8430 (ttmt) cc_final: 0.8025 (ttmt) REVERT: F 387 TYR cc_start: 0.8193 (m-80) cc_final: 0.7956 (m-80) REVERT: F 388 THR cc_start: 0.7869 (m) cc_final: 0.7429 (p) REVERT: F 389 VAL cc_start: 0.7605 (t) cc_final: 0.7316 (p) REVERT: F 391 THR cc_start: 0.7928 (m) cc_final: 0.7124 (p) REVERT: F 392 ARG cc_start: 0.7667 (ttp-110) cc_final: 0.7181 (ptm-80) REVERT: F 420 GLU cc_start: 0.7294 (tt0) cc_final: 0.6769 (tt0) REVERT: F 422 GLN cc_start: 0.7639 (mm-40) cc_final: 0.7000 (mm-40) REVERT: F 434 LEU cc_start: 0.7296 (mp) cc_final: 0.6954 (mp) REVERT: F 444 LYS cc_start: 0.7830 (mmtp) cc_final: 0.7512 (mttm) REVERT: G 43 GLU cc_start: 0.6892 (mp0) cc_final: 0.6552 (mp0) REVERT: G 66 VAL cc_start: 0.8052 (t) cc_final: 0.7714 (m) REVERT: G 79 LEU cc_start: 0.7954 (mt) cc_final: 0.7611 (mt) REVERT: G 107 LYS cc_start: 0.7828 (pttt) cc_final: 0.7411 (pttt) REVERT: G 110 GLU cc_start: 0.7215 (tp30) cc_final: 0.6353 (tp30) REVERT: G 114 GLU cc_start: 0.6986 (mt-10) cc_final: 0.6457 (mt-10) REVERT: G 126 GLU cc_start: 0.7314 (mt-10) cc_final: 0.6656 (mt-10) REVERT: G 128 LYS cc_start: 0.8039 (tttt) cc_final: 0.7702 (ttmm) REVERT: G 132 GLU cc_start: 0.7070 (mt-10) cc_final: 0.6721 (mt-10) REVERT: G 134 GLU cc_start: 0.7536 (tm-30) cc_final: 0.7210 (tm-30) REVERT: G 173 ASP cc_start: 0.7091 (t0) cc_final: 0.6540 (p0) REVERT: G 176 ILE cc_start: 0.8371 (tp) cc_final: 0.7995 (tp) REVERT: G 181 GLN cc_start: 0.8318 (mm-40) cc_final: 0.7621 (mm-40) REVERT: G 183 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7426 (mm-30) REVERT: G 206 CYS cc_start: 0.8347 (t) cc_final: 0.7606 (p) REVERT: G 209 TYR cc_start: 0.7301 (m-10) cc_final: 0.6889 (m-80) REVERT: G 212 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7318 (mm-30) REVERT: G 219 GLU cc_start: 0.7100 (tp30) cc_final: 0.6622 (tp30) REVERT: G 225 LYS cc_start: 0.8377 (mmpt) cc_final: 0.7968 (mmpt) REVERT: G 232 LYS cc_start: 0.8449 (mttt) cc_final: 0.7892 (mtmm) REVERT: G 244 ASP cc_start: 0.7239 (m-30) cc_final: 0.6624 (m-30) REVERT: G 249 ARG cc_start: 0.7543 (mtp85) cc_final: 0.7189 (mtp85) REVERT: G 254 GLN cc_start: 0.7752 (mm-40) cc_final: 0.7285 (mm-40) REVERT: G 256 ILE cc_start: 0.7648 (tt) cc_final: 0.7382 (tp) REVERT: G 259 MET cc_start: 0.6527 (mmt) cc_final: 0.6285 (mmt) REVERT: G 265 LYS cc_start: 0.7659 (ttpt) cc_final: 0.7224 (ttpp) REVERT: G 289 GLN cc_start: 0.7727 (mt0) cc_final: 0.7497 (mt0) REVERT: G 323 ILE cc_start: 0.7969 (OUTLIER) cc_final: 0.7647 (mt) REVERT: G 326 ILE cc_start: 0.8108 (mm) cc_final: 0.7694 (tp) REVERT: G 356 ASP cc_start: 0.6877 (t0) cc_final: 0.6578 (t0) REVERT: G 369 GLN cc_start: 0.7733 (mp10) cc_final: 0.7268 (tp40) REVERT: G 370 GLU cc_start: 0.7434 (mt-10) cc_final: 0.6769 (mt-10) REVERT: G 372 LYS cc_start: 0.8055 (ttmt) cc_final: 0.7741 (ttpp) REVERT: G 378 ARG cc_start: 0.7734 (mmm160) cc_final: 0.7427 (mmm160) REVERT: G 381 THR cc_start: 0.8132 (m) cc_final: 0.7763 (p) REVERT: G 382 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6726 (mt-10) REVERT: G 384 ILE cc_start: 0.8397 (mt) cc_final: 0.7965 (pt) REVERT: G 415 LEU cc_start: 0.7951 (mt) cc_final: 0.7636 (mt) REVERT: G 418 LYS cc_start: 0.8201 (mtpt) cc_final: 0.7946 (mtpt) REVERT: G 439 ASP cc_start: 0.7473 (p0) cc_final: 0.7253 (p0) REVERT: G 441 LYS cc_start: 0.8324 (mttt) cc_final: 0.7962 (mttp) REVERT: G 445 LYS cc_start: 0.7913 (mttm) cc_final: 0.7612 (mttm) REVERT: H 20 GLU cc_start: 0.7000 (OUTLIER) cc_final: 0.6459 (mp0) REVERT: H 46 MET cc_start: 0.7137 (mtp) cc_final: 0.6794 (mtp) REVERT: H 53 ARG cc_start: 0.7843 (mtp180) cc_final: 0.7504 (mtp180) REVERT: H 90 MET cc_start: 0.7552 (mtm) cc_final: 0.7317 (ttm) REVERT: H 98 THR cc_start: 0.8049 (m) cc_final: 0.7606 (p) REVERT: H 113 MET cc_start: 0.6789 (ptt) cc_final: 0.6489 (ptp) REVERT: H 133 GLU cc_start: 0.7217 (tt0) cc_final: 0.6940 (tt0) REVERT: H 135 THR cc_start: 0.8019 (m) cc_final: 0.7634 (t) REVERT: H 136 GLU cc_start: 0.7000 (pm20) cc_final: 0.6556 (pm20) REVERT: H 141 GLU cc_start: 0.7450 (tt0) cc_final: 0.6526 (tp30) REVERT: H 146 GLN cc_start: 0.7682 (tm-30) cc_final: 0.7047 (tm-30) REVERT: H 162 THR cc_start: 0.8134 (m) cc_final: 0.7621 (p) REVERT: H 163 LEU cc_start: 0.7851 (mt) cc_final: 0.7487 (mm) REVERT: H 167 GLU cc_start: 0.7374 (mt-10) cc_final: 0.6878 (mp0) REVERT: H 177 LYS cc_start: 0.7963 (ptpt) cc_final: 0.7520 (ptpt) REVERT: H 197 LYS cc_start: 0.8389 (mtpt) cc_final: 0.8105 (ttmm) REVERT: H 246 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7320 (mt-10) REVERT: H 248 ASP cc_start: 0.7325 (m-30) cc_final: 0.6776 (m-30) REVERT: H 249 VAL cc_start: 0.7702 (p) cc_final: 0.7227 (t) REVERT: H 274 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7082 (mt-10) REVERT: H 275 GLN cc_start: 0.7423 (mm110) cc_final: 0.7104 (mm110) REVERT: H 277 ASN cc_start: 0.7675 (m-40) cc_final: 0.7184 (m-40) REVERT: H 282 GLU cc_start: 0.6874 (mt-10) cc_final: 0.6498 (mm-30) REVERT: H 332 ILE cc_start: 0.8326 (mt) cc_final: 0.7998 (tt) REVERT: H 334 ARG cc_start: 0.7282 (ttp80) cc_final: 0.7046 (ttp80) REVERT: H 335 ILE cc_start: 0.7790 (mt) cc_final: 0.7476 (mt) REVERT: H 342 SER cc_start: 0.7208 (m) cc_final: 0.6808 (t) REVERT: H 352 ASP cc_start: 0.7220 (m-30) cc_final: 0.6891 (m-30) REVERT: H 353 ARG cc_start: 0.6958 (ttm-80) cc_final: 0.6655 (ttm-80) REVERT: H 369 GLN cc_start: 0.7685 (tp-100) cc_final: 0.7342 (tt0) REVERT: H 382 MET cc_start: 0.6946 (ttp) cc_final: 0.6653 (ttp) REVERT: H 385 ASP cc_start: 0.7798 (m-30) cc_final: 0.7520 (m-30) REVERT: H 404 GLN cc_start: 0.7393 (mt0) cc_final: 0.7102 (mt0) REVERT: H 416 ARG cc_start: 0.7543 (ptt90) cc_final: 0.6970 (ptt-90) REVERT: H 422 GLN cc_start: 0.7755 (mm110) cc_final: 0.7496 (mm110) REVERT: H 441 GLN cc_start: 0.7765 (mt0) cc_final: 0.7494 (mt0) REVERT: I 17 SER cc_start: 0.8156 (m) cc_final: 0.7395 (t) REVERT: I 21 VAL cc_start: 0.7810 (t) cc_final: 0.7505 (m) REVERT: I 40 VAL cc_start: 0.8049 (t) cc_final: 0.7719 (p) REVERT: I 54 GLU cc_start: 0.7420 (mm-30) cc_final: 0.7035 (mm-30) REVERT: I 79 LEU cc_start: 0.8514 (mt) cc_final: 0.8237 (mm) REVERT: I 89 SER cc_start: 0.7948 (m) cc_final: 0.7719 (t) REVERT: I 114 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6683 (mt-10) REVERT: I 138 LEU cc_start: 0.8450 (tp) cc_final: 0.8221 (tt) REVERT: I 157 VAL cc_start: 0.8738 (t) cc_final: 0.8456 (m) REVERT: I 165 LYS cc_start: 0.8052 (mttm) cc_final: 0.7486 (mmmm) REVERT: I 167 THR cc_start: 0.7618 (m) cc_final: 0.7371 (p) REVERT: I 168 LYS cc_start: 0.7864 (tttp) cc_final: 0.7393 (mtpp) REVERT: I 175 SER cc_start: 0.8107 (m) cc_final: 0.7836 (p) REVERT: I 176 ILE cc_start: 0.8309 (mt) cc_final: 0.7851 (mm) REVERT: I 182 LYS cc_start: 0.7924 (mttm) cc_final: 0.7577 (ttmm) REVERT: I 183 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6941 (mm-30) REVERT: I 212 GLU cc_start: 0.7231 (pt0) cc_final: 0.6914 (pt0) REVERT: I 216 GLU cc_start: 0.6802 (tp30) cc_final: 0.6568 (tp30) REVERT: I 219 GLU cc_start: 0.7542 (tp30) cc_final: 0.7143 (tp30) REVERT: I 231 LYS cc_start: 0.8221 (mmmt) cc_final: 0.7836 (mmmt) REVERT: I 232 LYS cc_start: 0.7709 (tppt) cc_final: 0.7247 (ttmm) REVERT: I 267 LYS cc_start: 0.8172 (ttpp) cc_final: 0.7863 (ttpp) REVERT: I 268 LYS cc_start: 0.8199 (mtmt) cc_final: 0.7901 (mtpt) REVERT: I 278 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7371 (mm-30) REVERT: I 279 ILE cc_start: 0.8066 (mt) cc_final: 0.7758 (mm) REVERT: I 305 HIS cc_start: 0.7630 (p90) cc_final: 0.7361 (p90) REVERT: I 311 CYS cc_start: 0.8026 (m) cc_final: 0.7516 (m) REVERT: I 339 ARG cc_start: 0.7702 (mmm160) cc_final: 0.7439 (mtp-110) REVERT: I 399 THR cc_start: 0.8015 (m) cc_final: 0.7742 (p) REVERT: I 405 TYR cc_start: 0.7758 (t80) cc_final: 0.7106 (t80) REVERT: I 427 LYS cc_start: 0.8465 (tttt) cc_final: 0.8247 (tttp) REVERT: I 431 GLU cc_start: 0.6931 (tp30) cc_final: 0.6568 (tp30) REVERT: J 40 ARG cc_start: 0.7396 (mtt90) cc_final: 0.7116 (mtt90) REVERT: J 46 MET cc_start: 0.7330 (mmt) cc_final: 0.6576 (mmt) REVERT: J 49 GLN cc_start: 0.7774 (mt0) cc_final: 0.7330 (mt0) REVERT: J 81 THR cc_start: 0.7499 (m) cc_final: 0.6881 (p) REVERT: J 83 LYS cc_start: 0.7961 (mtmm) cc_final: 0.7409 (mtmm) REVERT: J 88 MET cc_start: 0.7364 (mmp) cc_final: 0.6978 (mmm) REVERT: J 109 PHE cc_start: 0.7961 (m-80) cc_final: 0.7631 (m-80) REVERT: J 113 MET cc_start: 0.8311 (ptt) cc_final: 0.8084 (ptp) REVERT: J 121 GLN cc_start: 0.7531 (mt0) cc_final: 0.7189 (mt0) REVERT: J 144 GLU cc_start: 0.7414 (tt0) cc_final: 0.7053 (tt0) REVERT: J 164 LYS cc_start: 0.8462 (pttt) cc_final: 0.7811 (ttpp) REVERT: J 168 MET cc_start: 0.6982 (ptp) cc_final: 0.6592 (ptt) REVERT: J 169 GLU cc_start: 0.7441 (tt0) cc_final: 0.7002 (tt0) REVERT: J 236 LYS cc_start: 0.7549 (mtpt) cc_final: 0.7303 (mtpt) REVERT: J 269 LYS cc_start: 0.7844 (mmtp) cc_final: 0.7370 (mmtp) REVERT: J 273 ARG cc_start: 0.7470 (mpt-90) cc_final: 0.6984 (mpt-90) REVERT: J 288 LYS cc_start: 0.8300 (mttm) cc_final: 0.8077 (mtmm) REVERT: J 303 MET cc_start: 0.7079 (mmp) cc_final: 0.6841 (mmm) REVERT: J 307 GLU cc_start: 0.7093 (mm-30) cc_final: 0.6830 (mm-30) REVERT: J 334 ARG cc_start: 0.7722 (ttm-80) cc_final: 0.7393 (ttm-80) REVERT: J 404 GLN cc_start: 0.7712 (mt0) cc_final: 0.7303 (mt0) REVERT: J 420 GLU cc_start: 0.7370 (tt0) cc_final: 0.6822 (tt0) REVERT: J 422 GLN cc_start: 0.7892 (mm-40) cc_final: 0.7480 (mp-120) REVERT: J 427 LYS cc_start: 0.7646 (mttm) cc_final: 0.7386 (mmmm) REVERT: J 438 ARG cc_start: 0.7692 (mtm180) cc_final: 0.7122 (mtm180) REVERT: J 441 GLN cc_start: 0.7419 (mt0) cc_final: 0.7110 (mt0) REVERT: J 444 LYS cc_start: 0.7680 (mmmm) cc_final: 0.7374 (mmmm) REVERT: Q 36 LYS cc_start: 0.8457 (mmtp) cc_final: 0.8177 (mmtp) REVERT: Q 42 ARG cc_start: 0.6318 (mtp180) cc_final: 0.5699 (mtp180) REVERT: Q 56 GLU cc_start: 0.7332 (tt0) cc_final: 0.6837 (mt-10) REVERT: Q 88 ARG cc_start: 0.7781 (mmt180) cc_final: 0.7215 (mmm160) REVERT: R 56 SER cc_start: 0.8064 (t) cc_final: 0.7326 (p) REVERT: R 59 MET cc_start: 0.6709 (tpp) cc_final: 0.6402 (tpp) REVERT: R 61 ILE cc_start: 0.7767 (mt) cc_final: 0.7449 (mt) REVERT: R 62 MET cc_start: 0.6336 (mmm) cc_final: 0.6010 (mmm) REVERT: R 79 ARG cc_start: 0.7379 (mtm-85) cc_final: 0.6917 (ttm-80) REVERT: R 84 ASN cc_start: 0.8485 (m-40) cc_final: 0.8003 (m110) REVERT: R 90 THR cc_start: 0.8229 (m) cc_final: 0.7855 (p) REVERT: R 100 LEU cc_start: 0.8570 (mt) cc_final: 0.8269 (mt) REVERT: R 109 HIS cc_start: 0.7996 (m90) cc_final: 0.6802 (m-70) REVERT: R 113 GLU cc_start: 0.7386 (mm-30) cc_final: 0.7178 (mm-30) REVERT: S 54 VAL cc_start: 0.8825 (t) cc_final: 0.8622 (m) REVERT: S 87 VAL cc_start: 0.8546 (t) cc_final: 0.8202 (m) REVERT: S 93 LEU cc_start: 0.8437 (mt) cc_final: 0.8201 (mm) REVERT: S 95 LYS cc_start: 0.8377 (ttmt) cc_final: 0.8089 (ttmt) REVERT: T 43 LYS cc_start: 0.8730 (mttt) cc_final: 0.8347 (mtpp) REVERT: T 57 LYS cc_start: 0.8026 (mmmt) cc_final: 0.7766 (mtpp) REVERT: T 59 MET cc_start: 0.8201 (tpp) cc_final: 0.7901 (tpp) REVERT: T 70 PHE cc_start: 0.8291 (t80) cc_final: 0.8071 (t80) REVERT: T 93 GLU cc_start: 0.7552 (mp0) cc_final: 0.6726 (mp0) REVERT: T 95 GLN cc_start: 0.8657 (tt0) cc_final: 0.8227 (tp40) REVERT: T 120 LYS cc_start: 0.8082 (tttp) cc_final: 0.7720 (ttmm) REVERT: U 126 LEU cc_start: 0.8176 (tp) cc_final: 0.7865 (tp) REVERT: U 131 ARG cc_start: 0.7997 (ttm170) cc_final: 0.7617 (mtp85) REVERT: V 39 ARG cc_start: 0.8265 (mmt180) cc_final: 0.7987 (mmp80) REVERT: W 41 TYR cc_start: 0.7517 (m-80) cc_final: 0.7051 (m-10) REVERT: W 74 ILE cc_start: 0.8620 (mp) cc_final: 0.8340 (mp) REVERT: W 90 MET cc_start: 0.7571 (mmm) cc_final: 0.7359 (tmm) REVERT: W 92 LEU cc_start: 0.8081 (mt) cc_final: 0.7841 (mt) REVERT: W 96 SER cc_start: 0.8160 (p) cc_final: 0.7804 (m) REVERT: W 128 ARG cc_start: 0.8305 (mtp180) cc_final: 0.8016 (mtp-110) REVERT: X 30 THR cc_start: 0.8437 (OUTLIER) cc_final: 0.7896 (p) REVERT: X 66 ILE cc_start: 0.8825 (mt) cc_final: 0.8543 (mm) REVERT: X 77 LYS cc_start: 0.8541 (ttmm) cc_final: 0.7789 (mtmm) REVERT: X 84 MET cc_start: 0.7979 (tpt) cc_final: 0.7718 (tpp) REVERT: X 85 ASP cc_start: 0.8097 (m-30) cc_final: 0.7733 (m-30) REVERT: X 88 TYR cc_start: 0.8183 (m-10) cc_final: 0.7682 (m-80) outliers start: 102 outliers final: 91 residues processed: 1448 average time/residue: 0.3126 time to fit residues: 708.7612 Evaluate side-chains 1505 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1407 time to evaluate : 1.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 676 THR Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 299 LEU Chi-restraints excluded: chain E residue 319 LEU Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 142 GLU Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 293 GLU Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 164 LYS Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 317 GLU Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 65 GLU Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 326 MET Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 58 LEU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain W residue 83 ARG Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 58 optimal weight: 0.5980 chunk 165 optimal weight: 1.9990 chunk 62 optimal weight: 0.7980 chunk 279 optimal weight: 3.9990 chunk 380 optimal weight: 3.9990 chunk 175 optimal weight: 1.9990 chunk 184 optimal weight: 0.9980 chunk 254 optimal weight: 0.6980 chunk 8 optimal weight: 0.7980 chunk 338 optimal weight: 2.9990 chunk 419 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 323 ASN E 115 ASN F 44 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 275 GLN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.121475 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.101682 restraints weight = 79182.062| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.104892 restraints weight = 39013.104| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.106984 restraints weight = 22859.256| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.108362 restraints weight = 15289.926| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.109317 restraints weight = 11401.150| |-----------------------------------------------------------------------------| r_work (final): 0.3413 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7230 moved from start: 0.3203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.250 44224 Z= 0.183 Angle : 0.689 59.167 60880 Z= 0.377 Chirality : 0.045 0.780 6937 Planarity : 0.004 0.082 6837 Dihedral : 21.504 171.732 8214 Min Nonbonded Distance : 1.584 Molprobity Statistics. All-atom Clashscore : 13.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 2.45 % Allowed : 19.79 % Favored : 77.76 % 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: 1.48 (0.12), residues: 4651 helix: 1.73 (0.11), residues: 2347 sheet: 0.52 (0.20), residues: 675 loop : 0.20 (0.15), residues: 1629 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG E 362 TYR 0.074 0.002 TYR C 11 PHE 0.038 0.001 PHE C 394 TRP 0.090 0.004 TRP A 689 HIS 0.030 0.001 HIS I 305 Details of bonding type rmsd/Z covalent geometry : bond 0.00396 / 0.18 (44216) covalent geometry : angle 0.68907 / 0.38 (60871) hydrogen bonds : bond 0.04078 / 2.70 ( 2157) hydrogen bonds : angle 3.80688 / 2.74 ( 5922) metal coordination : bond 0.00764 / 0.33 ( 8) metal coordination : angle 1.58781 / 0.69 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11196.72 seconds wall clock time: 192 minutes 24.18 seconds (11544.18 seconds total)