Starting phenix.real_space_refine on Wed Aug 27 00:06:59 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9cab_45385/08_2025/9cab_45385.cif Found real_map, /net/cci-nas-00/data/ceres_data/9cab_45385/08_2025/9cab_45385.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.94 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9cab_45385/08_2025/9cab_45385.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9cab_45385/08_2025/9cab_45385.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9cab_45385/08_2025/9cab_45385.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9cab_45385/08_2025/9cab_45385.map" } resolution = 3.94 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= 0.028 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 356 5.49 5 Mg 5 5.21 5 S 177 5.16 5 C 26734 2.51 5 N 7901 2.21 5 O 9031 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 44206 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 5767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 703, 5767 Classifications: {'peptide': 703} Link IDs: {'PTRANS': 47, 'TRANS': 655} Chain breaks: 2 Chain: "B" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1059 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 11, 'TRANS': 117} Chain breaks: 1 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: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 795 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 5, 'TRANS': 97} Chain: "R" Number of atoms: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 776 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "S" Number of atoms: 825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 825 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 4, 'TRANS': 102} Chain: "T" Number of atoms: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 776 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "U" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 811 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "V" Number of atoms: 622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 622 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 1, 'TRANS': 76} 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: 614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 614 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "Y" Number of atoms: 3453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 3453 Classifications: {'DNA': 169} Link IDs: {'rna3p': 168} Chain: "Z" Number of atoms: 3476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 3476 Classifications: {'DNA': 169} Link IDs: {'rna3p': 168} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 10686 SG CYS D 128 70.664 100.490 89.220 1.00102.67 S ATOM 10705 SG CYS D 131 67.825 98.308 87.939 1.00102.90 S ATOM 10845 SG CYS D 149 70.054 97.083 90.931 1.00123.61 S ATOM 10608 SG CYS D 117 62.527 107.406 92.626 1.00 85.06 S ATOM 10626 SG CYS D 120 60.426 109.691 94.816 1.00 88.35 S ATOM 10743 SG CYS D 136 63.844 110.737 93.854 1.00 84.61 S ATOM 10774 SG CYS D 140 63.491 107.840 96.277 1.00 98.08 S Time building chain proxies: 11.03, per 1000 atoms: 0.25 Number of scatterers: 44206 At special positions: 0 Unit cell: (176.418, 216.348, 161.898, 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 177 16.00 P 356 15.00 Mg 5 11.99 O 9031 8.00 N 7901 7.00 C 26734 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.10 Conformation dependent library (CDL) restraints added in 1.6 seconds Enol-peptide restraints added in 953.7 nanoseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 201 " pdb="ZN ZN D 201 " - pdb=" NE2 HIS D 144 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 128 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 131 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 149 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 136 " 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 140 " Number of angles added : 9 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8758 Finding SS restraints... Secondary structure from input PDB file: 203 helices and 43 sheets defined 52.1% alpha, 10.9% beta 169 base pairs and 291 stacking pairs defined. Time for finding SS restraints: 6.15 Creating SS restraints... Processing helix chain 'A' and resid 619 through 635 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.449A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ASN A 681 " --> pdb=" O SER A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 701 through 714 removed outlier: 3.955A pdb=" N GLN A 710 " --> pdb=" O LYS A 706 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLY A 711 " --> pdb=" O LEU A 707 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TRP A 712 " --> pdb=" O LYS A 708 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N LYS A 714 " --> pdb=" O GLN A 710 " (cutoff:3.500A) Processing helix chain 'A' and resid 724 through 731 Processing helix chain 'A' and resid 731 through 738 removed outlier: 3.502A pdb=" N PHE A 735 " --> pdb=" O ASP A 731 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LYS A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 752 Processing helix chain 'A' and resid 756 through 763 Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.853A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 807 removed outlier: 3.731A pdb=" N PHE A 803 " --> pdb=" O SER A 799 " (cutoff:3.500A) Processing helix chain 'A' and resid 807 through 816 Processing helix chain 'A' and resid 822 through 834 Processing helix chain 'A' and resid 841 through 846 Processing helix chain 'A' and resid 862 through 876 Processing helix chain 'A' and resid 889 through 903 Processing helix chain 'A' and resid 904 through 907 Processing helix chain 'A' and resid 928 through 932 Processing helix chain 'A' and resid 936 through 940 Processing helix chain 'A' and resid 942 through 947 removed outlier: 3.872A pdb=" N ARG A 945 " --> pdb=" O ASP A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 952 Processing helix chain 'A' and resid 956 through 962 Processing helix chain 'A' and resid 962 through 968 removed outlier: 3.909A 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: 3.585A 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: 3.560A pdb=" N ARG A2019 " --> pdb=" O PRO A2016 " (cutoff:3.500A) Proline residue: A2020 - end of helix No H-bonds generated for 'chain 'A' and resid 2016 through 2020' Processing helix chain 'A' and resid 2021 through 2030 Processing helix chain 'A' and resid 2036 through 2041 Processing helix chain 'A' and resid 2042 through 2059 Processing helix chain 'A' and resid 2068 through 2083 Processing helix chain 'A' and resid 2094 through 2108 removed outlier: 4.146A pdb=" N GLN A2099 " --> pdb=" O VAL A2095 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA A2100 " --> pdb=" O GLU A2096 " (cutoff:3.500A) Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.782A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 3.913A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 4.136A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 203 Processing helix chain 'B' and resid 270 through 278 removed outlier: 3.518A pdb=" N PHE B 274 " --> pdb=" O ASP B 270 " (cutoff:3.500A) Processing helix chain 'B' and resid 312 through 331 Processing helix chain 'C' and resid 43 through 47 Processing helix chain 'C' and resid 67 through 80 removed outlier: 3.756A pdb=" N GLN C 71 " --> pdb=" O ASN C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 89 No H-bonds generated for 'chain 'C' and resid 87 through 89' Processing helix chain 'C' and resid 102 through 116 Processing helix chain 'C' and resid 127 through 139 Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.603A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.610A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N PHE C 282 " --> pdb=" O PRO C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 305 removed outlier: 3.729A pdb=" N LEU C 305 " --> pdb=" O SER C 301 " (cutoff:3.500A) Processing helix chain 'C' and resid 309 through 315 Processing helix chain 'C' and resid 321 through 326 Processing helix chain 'C' and resid 328 through 341 Processing helix chain 'C' and resid 357 through 369 Processing helix chain 'C' and resid 371 through 376 removed outlier: 3.621A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.192A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 Processing helix chain 'D' and resid 83 through 92 Processing helix chain 'D' and resid 137 through 148 Processing helix chain 'E' and resid 42 through 59 removed outlier: 3.722A 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: 3.671A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 119 removed outlier: 3.522A pdb=" N ALA E 119 " --> pdb=" O ASN E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 183 Processing helix chain 'E' and resid 208 through 210 No H-bonds generated for 'chain 'E' and resid 208 through 210' Processing helix chain 'E' and resid 240 through 249 Processing helix chain 'E' and resid 255 through 265 removed outlier: 3.531A 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: 3.777A 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: 3.515A pdb=" N LYS E 400 " --> pdb=" O GLU E 396 " (cutoff:3.500A) Processing helix chain 'E' and resid 402 through 409 Processing helix chain 'E' and resid 409 through 420 Processing helix chain 'E' and resid 426 through 437 Processing helix chain 'E' and resid 439 through 450 Processing helix chain 'F' and resid 49 through 66 Processing helix chain 'F' and resid 82 through 95 Processing helix chain 'F' and resid 106 through 109 Processing helix chain 'F' and resid 114 through 125 Processing helix chain 'F' and resid 175 through 186 Processing helix chain 'F' and resid 244 through 253 removed outlier: 4.116A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 4.297A 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: 3.661A 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: 3.902A 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: 3.699A pdb=" N LYS G 59 " --> pdb=" O LEU G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 88 Processing helix chain 'G' and resid 99 through 102 Processing helix chain 'G' and resid 107 through 119 Processing helix chain 'G' and resid 175 through 183 removed outlier: 4.185A pdb=" N SER G 179 " --> pdb=" O SER G 175 " (cutoff:3.500A) Processing helix chain 'G' and resid 208 through 210 No H-bonds generated for 'chain 'G' and resid 208 through 210' Processing helix chain 'G' and resid 240 through 249 Processing helix chain 'G' and resid 255 through 264 Processing helix chain 'G' and resid 272 through 289 Processing helix chain 'G' and resid 304 through 307 Processing helix chain 'G' and resid 308 through 321 removed outlier: 3.524A pdb=" N HIS G 316 " --> pdb=" O PHE G 312 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 356 Processing helix chain 'G' and resid 367 through 382 Processing helix chain 'G' and resid 387 through 400 Processing helix chain 'G' and resid 402 through 409 removed outlier: 3.539A pdb=" N SER G 406 " --> pdb=" O THR G 402 " (cutoff:3.500A) Processing helix chain 'G' and resid 409 through 421 Processing helix chain 'G' and resid 426 through 437 Processing helix chain 'G' and resid 439 through 450 Processing helix chain 'H' and resid 49 through 66 Processing helix chain 'H' and resid 82 through 94 Processing helix chain 'H' and resid 106 through 109 Processing helix chain 'H' and resid 114 through 126 Processing helix chain 'H' and resid 175 through 185 Processing helix chain 'H' and resid 210 through 214 removed outlier: 3.892A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 251 Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'H' and resid 258 through 263 Processing helix chain 'H' and resid 269 through 286 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.778A 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: 3.795A 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: 3.834A 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: 3.936A 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: 3.890A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.603A 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: 3.572A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU I 320 " --> pdb=" O HIS I 316 " (cutoff:3.500A) Processing helix chain 'I' and resid 351 through 356 Processing helix chain 'I' and resid 367 through 382 Processing helix chain 'I' and resid 387 through 401 Processing helix chain 'I' and resid 402 through 409 Processing helix chain 'I' and resid 409 through 421 Processing helix chain 'I' and resid 426 through 437 Processing helix chain 'I' and resid 439 through 450 Processing helix chain 'J' and resid 49 through 66 Processing helix chain 'J' and resid 82 through 94 Processing helix chain 'J' and resid 106 through 109 Processing helix chain 'J' and resid 114 through 126 removed outlier: 3.559A pdb=" N SER J 126 " --> pdb=" O ALA J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 175 through 185 Processing helix chain 'J' and resid 244 through 251 Processing helix chain 'J' and resid 255 through 257 No H-bonds generated for 'chain 'J' and resid 255 through 257' Processing helix chain 'J' and resid 258 through 263 Processing helix chain 'J' and resid 269 through 286 Processing helix chain 'J' and resid 301 through 304 Processing helix chain 'J' and resid 305 through 316 removed outlier: 3.725A 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: 4.050A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA J 408 " --> pdb=" O GLN J 404 " (cutoff:3.500A) Processing helix chain 'J' and resid 422 through 433 Processing helix chain 'J' and resid 435 through 446 Processing helix chain 'Q' and resid 16 through 22 Processing helix chain 'Q' and resid 26 through 36 Processing helix chain 'Q' and resid 45 through 73 removed outlier: 4.367A pdb=" N VAL Q 49 " --> pdb=" O ALA Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 79 through 90 Processing helix chain 'Q' and resid 90 through 97 Processing helix chain 'Q' and resid 112 through 116 Processing helix chain 'R' and resid 37 through 49 Processing helix chain 'R' and resid 55 through 84 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 104 through 125 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 36 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.340A pdb=" N VAL S 49 " --> pdb=" O ALA S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'S' and resid 90 through 97 Processing helix chain 'S' and resid 112 through 116 Processing helix chain 'T' and resid 37 through 49 Processing helix chain 'T' and resid 55 through 84 Processing helix chain 'T' and resid 90 through 102 Processing helix chain 'T' and resid 104 through 125 Processing helix chain 'U' and resid 44 through 57 Processing helix chain 'U' and resid 63 through 77 removed outlier: 3.982A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 114 Processing helix chain 'U' and resid 120 through 132 Processing helix chain 'V' and resid 25 through 29 Processing helix chain 'V' and resid 30 through 42 Processing helix chain 'V' and resid 49 through 76 removed outlier: 3.709A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 93 Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 77 removed outlier: 3.929A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 114 Processing helix chain 'W' and resid 120 through 132 Processing helix chain 'X' and resid 25 through 29 Processing helix chain 'X' and resid 30 through 41 Processing helix chain 'X' and resid 49 through 76 removed outlier: 3.782A pdb=" N GLU X 53 " --> pdb=" O LEU X 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 93 Processing sheet with id=AA1, first strand: chain 'A' and resid 695 through 697 removed outlier: 6.441A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 4.201A 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: 5.974A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N LEU A2087 " --> pdb=" O ILE A2115 " (cutoff:3.500A) removed outlier: 8.565A pdb=" N SER A2117 " --> pdb=" O LEU A2087 " (cutoff:3.500A) removed outlier: 8.130A pdb=" N LEU A2089 " --> pdb=" O SER A2117 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 916 through 917 removed outlier: 6.033A pdb=" N PHE A 916 " --> pdb=" O GLU A1984 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 922 through 924 Processing sheet with id=AA5, first strand: chain 'B' and resid 211 through 219 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 261 through 268 current: chain 'F' and resid 158 through 164 removed outlier: 4.349A 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: 3.810A pdb=" N GLY G 166 " --> pdb=" O THR G 163 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 166 through 172 current: chain 'G' and resid 200 through 206 removed outlier: 5.338A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.879A 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: 4.430A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N THR C 91 " --> pdb=" O ALA C 121 " (cutoff:3.500A) removed outlier: 8.466A pdb=" N LEU C 123 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N ILE C 93 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 7.548A pdb=" N VAL C 125 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 6.283A 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: 8.484A pdb=" N VAL C 318 " --> pdb=" O CYS C 144 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.600A 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: 3.523A pdb=" N PHE C 248 " --> pdb=" O VAL C 237 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 126 through 127 Processing sheet with id=AB4, first strand: chain 'E' and resid 93 through 96 removed outlier: 6.626A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.216A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.791A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.236A 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: 6.161A pdb=" N GLY E 160 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LEU E 138 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ILE E 158 " --> pdb=" O LEU E 138 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N HIS E 156 " --> pdb=" O PRO E 140 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 167 through 172 current: chain 'E' and resid 199 through 206 removed outlier: 5.505A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 5.751A 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: 6.490A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 8.036A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.141A 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: 6.352A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N VAL G 66 " --> pdb=" O PHE G 329 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N SER G 331 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N ALA G 65 " --> pdb=" O MET G 359 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N ILE G 361 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N LEU G 67 " --> pdb=" O ILE G 361 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 6.388A pdb=" N THR H 101 " --> pdb=" O PHE H 297 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ASP H 299 " --> pdb=" O THR H 101 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N ILE H 103 " --> pdb=" O ASP H 299 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.059A 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: 6.769A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.871A 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: 6.438A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.953A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.286A 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: 6.071A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 6.908A 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: 5.370A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.815A 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: 6.398A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N LEU J 296 " --> pdb=" O ILE J 325 " (cutoff:3.500A) removed outlier: 8.071A pdb=" N ALA J 327 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ILE J 298 " --> pdb=" O ALA J 327 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ALA J 72 " --> pdb=" O LEU J 355 " (cutoff:3.500A) removed outlier: 8.169A pdb=" N VAL J 357 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N LEU J 74 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 7.576A pdb=" N THR J 359 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N ALA J 76 " --> pdb=" O THR J 359 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 127 through 148 removed outlier: 6.677A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.382A 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: 7.064A 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 Processing sheet with id=AE1, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.044A 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 Processing sheet with id=AE4, first strand: chain 'U' and resid 83 through 84 removed outlier: 6.787A 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: 6.910A 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 1783 hydrogen bonds defined for protein. 5148 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 437 hydrogen bonds 874 hydrogen bond angles 0 basepair planarities 169 basepair parallelities 291 stacking parallelities Total time for adding SS restraints: 15.55 Time building geometry restraints manager: 5.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.36: 14274 1.36 - 1.51: 13311 1.51 - 1.66: 17771 1.66 - 1.80: 187 1.80 - 1.95: 104 Bond restraints: 45647 Sorted by residual: bond pdb=" CA PRO A 984 " pdb=" C PRO A 984 " ideal model delta sigma weight residual 1.514 1.504 0.010 5.50e-03 3.31e+04 3.39e+00 bond pdb=" C3' DG Z 20 " pdb=" O3' DG Z 20 " ideal model delta sigma weight residual 1.422 1.463 -0.041 3.00e-02 1.11e+03 1.87e+00 bond pdb=" C3' DT Y -85 " pdb=" C2' DT Y -85 " ideal model delta sigma weight residual 1.525 1.551 -0.026 2.00e-02 2.50e+03 1.75e+00 bond pdb=" C3' DT Y -75 " pdb=" O3' DT Y -75 " ideal model delta sigma weight residual 1.422 1.460 -0.038 3.00e-02 1.11e+03 1.63e+00 bond pdb=" C4 ADP G 501 " pdb=" C5 ADP G 501 " ideal model delta sigma weight residual 1.490 1.465 0.025 2.00e-02 2.50e+03 1.54e+00 ... (remaining 45642 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.96: 62104 1.96 - 3.92: 884 3.92 - 5.88: 102 5.88 - 7.84: 8 7.84 - 9.80: 9 Bond angle restraints: 63107 Sorted by residual: angle pdb=" C2' DG Y -79 " pdb=" C1' DG Y -79 " pdb=" N9 DG Y -79 " ideal model delta sigma weight residual 113.50 121.04 -7.54 1.50e+00 4.44e-01 2.53e+01 angle pdb=" C2' DT Y 3 " pdb=" C1' DT Y 3 " pdb=" N1 DT Y 3 " ideal model delta sigma weight residual 113.50 119.05 -5.55 1.50e+00 4.44e-01 1.37e+01 angle pdb=" C4' DC Z 79 " pdb=" O4' DC Z 79 " pdb=" C1' DC Z 79 " ideal model delta sigma weight residual 109.70 104.28 5.42 1.50e+00 4.44e-01 1.31e+01 angle pdb=" O5' DT Y -75 " pdb=" C5' DT Y -75 " pdb=" C4' DT Y -75 " ideal model delta sigma weight residual 110.80 116.02 -5.22 1.50e+00 4.44e-01 1.21e+01 angle pdb=" C4' DC Y 4 " pdb=" O4' DC Y 4 " pdb=" C1' DC Y 4 " ideal model delta sigma weight residual 109.70 104.50 5.20 1.50e+00 4.44e-01 1.20e+01 ... (remaining 63102 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.35: 24933 33.35 - 66.70: 1958 66.70 - 100.05: 79 100.05 - 133.41: 4 133.41 - 166.76: 8 Dihedral angle restraints: 26982 sinusoidal: 13422 harmonic: 13560 Sorted by residual: dihedral pdb=" O1B ADP J 501 " pdb=" O3A ADP J 501 " pdb=" PB ADP J 501 " pdb=" PA ADP J 501 " ideal model delta sinusoidal sigma weight residual -60.00 100.15 -160.16 1 2.00e+01 2.50e-03 4.66e+01 dihedral pdb=" C5' ADP E 501 " pdb=" O5' ADP E 501 " pdb=" PA ADP E 501 " pdb=" O2A ADP E 501 " ideal model delta sinusoidal sigma weight residual 300.00 157.60 142.40 1 2.00e+01 2.50e-03 4.30e+01 dihedral pdb=" C5' ADP H 501 " pdb=" O5' ADP H 501 " pdb=" PA ADP H 501 " pdb=" O2A ADP H 501 " ideal model delta sinusoidal sigma weight residual 300.00 168.17 131.83 1 2.00e+01 2.50e-03 4.00e+01 ... (remaining 26979 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.117: 7081 0.117 - 0.234: 103 0.234 - 0.350: 5 0.350 - 0.467: 1 0.467 - 0.584: 1 Chirality restraints: 7191 Sorted by residual: chirality pdb=" C1' DG Y -79 " pdb=" O4' DG Y -79 " pdb=" C2' DG Y -79 " pdb=" N9 DG Y -79 " both_signs ideal model delta sigma weight residual False 2.42 1.84 0.58 2.00e-01 2.50e+01 8.52e+00 chirality pdb=" C1' DT Y 3 " pdb=" O4' DT Y 3 " pdb=" C2' DT Y 3 " pdb=" N1 DT Y 3 " both_signs ideal model delta sigma weight residual False 2.47 2.02 0.45 2.00e-01 2.50e+01 5.10e+00 chirality pdb=" C1' DG Y -82 " pdb=" O4' DG Y -82 " pdb=" C2' DG Y -82 " pdb=" N9 DG Y -82 " both_signs ideal model delta sigma weight residual False 2.42 2.10 0.31 2.00e-01 2.50e+01 2.47e+00 ... (remaining 7188 not shown) Planarity restraints: 6880 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 742 " 0.021 2.00e-02 2.50e+03 3.40e-02 2.31e+01 pdb=" CG TYR A 742 " -0.027 2.00e-02 2.50e+03 pdb=" CD1 TYR A 742 " 0.042 2.00e-02 2.50e+03 pdb=" CD2 TYR A 742 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 TYR A 742 " -0.043 2.00e-02 2.50e+03 pdb=" CE2 TYR A 742 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR A 742 " -0.044 2.00e-02 2.50e+03 pdb=" OH TYR A 742 " 0.051 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DG Y 2 " -0.021 2.00e-02 2.50e+03 2.17e-02 1.42e+01 pdb=" N9 DG Y 2 " 0.063 2.00e-02 2.50e+03 pdb=" C8 DG Y 2 " -0.035 2.00e-02 2.50e+03 pdb=" N7 DG Y 2 " 0.003 2.00e-02 2.50e+03 pdb=" C5 DG Y 2 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DG Y 2 " 0.000 2.00e-02 2.50e+03 pdb=" O6 DG Y 2 " 0.001 2.00e-02 2.50e+03 pdb=" N1 DG Y 2 " -0.002 2.00e-02 2.50e+03 pdb=" C2 DG Y 2 " -0.005 2.00e-02 2.50e+03 pdb=" N2 DG Y 2 " -0.001 2.00e-02 2.50e+03 pdb=" N3 DG Y 2 " -0.004 2.00e-02 2.50e+03 pdb=" C4 DG Y 2 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT Y -75 " 0.039 2.00e-02 2.50e+03 2.29e-02 1.31e+01 pdb=" N1 DT Y -75 " -0.056 2.00e-02 2.50e+03 pdb=" C2 DT Y -75 " 0.016 2.00e-02 2.50e+03 pdb=" O2 DT Y -75 " -0.005 2.00e-02 2.50e+03 pdb=" N3 DT Y -75 " -0.001 2.00e-02 2.50e+03 pdb=" C4 DT Y -75 " 0.006 2.00e-02 2.50e+03 pdb=" O4 DT Y -75 " 0.005 2.00e-02 2.50e+03 pdb=" C5 DT Y -75 " 0.003 2.00e-02 2.50e+03 pdb=" C7 DT Y -75 " 0.006 2.00e-02 2.50e+03 pdb=" C6 DT Y -75 " -0.013 2.00e-02 2.50e+03 ... (remaining 6877 not shown) Histogram of nonbonded interaction distances: 1.90 - 2.50: 122 2.50 - 3.10: 30524 3.10 - 3.70: 71368 3.70 - 4.30: 106246 4.30 - 4.90: 167326 Nonbonded interactions: 375586 Sorted by model distance: nonbonded pdb=" O2B AGS C 401 " pdb="MG MG C 402 " model vdw 1.899 2.170 nonbonded pdb=" O2G AGS C 401 " pdb="MG MG C 402 " model vdw 1.992 2.170 nonbonded pdb=" O2G AGS A3301 " pdb="MG MG A3302 " model vdw 2.019 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 2.065 2.170 nonbonded pdb=" O1B ADP J 501 " pdb="MG MG J 502 " model vdw 2.074 2.170 ... (remaining 375581 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'E' selection = (chain 'G' and (resid 13 through 142 or resid 154 through 501)) selection = (chain 'I' and (resid 13 through 142 or resid 154 through 501)) } ncs_group { reference = (chain 'F' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 502)) selection = (chain 'H' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 502)) selection = (chain 'J' and (resid 16 through 453 or resid 501 through 502)) } ncs_group { reference = (chain 'Q' and resid 15 through 116) selection = (chain 'S' and resid 15 through 116) } ncs_group { reference = chain 'R' selection = chain 'T' } ncs_group { reference = (chain 'U' and resid 39 through 134) selection = chain 'W' } ncs_group { reference = (chain 'V' and resid 25 through 101) selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.430 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 0.970 Check model and map are aligned: 0.140 Set scattering table: 0.120 Process input model: 58.150 Find NCS groups from input model: 1.030 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 71.460 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6369 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 : 0.003 0.041 45655 Z= 0.128 Angle : 0.560 9.799 63116 Z= 0.316 Chirality : 0.043 0.584 7191 Planarity : 0.006 0.114 6880 Dihedral : 19.829 166.757 18224 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 4.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.62 (0.12), residues: 4636 helix: 1.71 (0.11), residues: 2263 sheet: 0.80 (0.19), residues: 689 loop : 0.47 (0.15), residues: 1684 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.002 ARG H 213 TYR 0.051 0.002 TYR A 742 PHE 0.024 0.001 PHE A2114 TRP 0.039 0.002 TRP A 712 HIS 0.006 0.001 HIS A 795 Details of bonding type rmsd covalent geometry : bond 0.00266 (45647) covalent geometry : angle 0.55964 (63107) hydrogen bonds : bond 0.13586 ( 2220) hydrogen bonds : angle 4.77979 ( 6022) metal coordination : bond 0.01113 ( 8) metal coordination : angle 2.15717 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1585 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1585 time to evaluate : 1.664 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 608 THR cc_start: 0.7810 (p) cc_final: 0.7481 (p) REVERT: A 624 ILE cc_start: 0.7822 (mt) cc_final: 0.7348 (tp) REVERT: A 627 ASP cc_start: 0.7936 (t70) cc_final: 0.7691 (t70) REVERT: A 632 MET cc_start: 0.7500 (mmm) cc_final: 0.7125 (mmm) REVERT: A 635 LYS cc_start: 0.8778 (tppt) cc_final: 0.8528 (tppt) REVERT: A 651 ILE cc_start: 0.8411 (mm) cc_final: 0.8178 (mm) REVERT: A 653 THR cc_start: 0.8491 (m) cc_final: 0.8140 (p) REVERT: A 679 MET cc_start: 0.7512 (ttp) cc_final: 0.7039 (ttp) REVERT: A 685 GLU cc_start: 0.7759 (mm-30) cc_final: 0.6850 (mm-30) REVERT: A 686 LEU cc_start: 0.8371 (mt) cc_final: 0.8071 (mt) REVERT: A 696 LEU cc_start: 0.7639 (tp) cc_final: 0.6955 (tp) REVERT: A 702 GLN cc_start: 0.8112 (mt0) cc_final: 0.7513 (mm-40) REVERT: A 704 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7368 (mt-10) REVERT: A 740 TRP cc_start: 0.7134 (m100) cc_final: 0.6825 (m100) REVERT: A 744 ILE cc_start: 0.8065 (mt) cc_final: 0.7830 (mm) REVERT: A 788 LEU cc_start: 0.8747 (mt) cc_final: 0.8392 (mm) REVERT: A 790 HIS cc_start: 0.7952 (t70) cc_final: 0.7120 (t70) REVERT: A 791 PHE cc_start: 0.8328 (t80) cc_final: 0.8119 (t80) REVERT: A 795 HIS cc_start: 0.7707 (p-80) cc_final: 0.6162 (p-80) REVERT: A 800 HIS cc_start: 0.7610 (p-80) cc_final: 0.7350 (p90) REVERT: A 803 PHE cc_start: 0.8313 (t80) cc_final: 0.8060 (t80) REVERT: A 807 PHE cc_start: 0.8451 (m-80) cc_final: 0.8232 (m-10) REVERT: A 814 MET cc_start: 0.7454 (mtm) cc_final: 0.7252 (mtm) REVERT: A 815 ILE cc_start: 0.8773 (mm) cc_final: 0.8174 (tp) REVERT: A 836 PHE cc_start: 0.8194 (m-80) cc_final: 0.7750 (m-80) REVERT: A 867 CYS cc_start: 0.8359 (m) cc_final: 0.8126 (p) REVERT: A 868 LEU cc_start: 0.8483 (mp) cc_final: 0.8237 (mp) REVERT: A 888 MET cc_start: 0.7810 (mtm) cc_final: 0.7604 (mtm) REVERT: A 897 LEU cc_start: 0.7944 (mt) cc_final: 0.7298 (mt) REVERT: A 901 CYS cc_start: 0.8307 (m) cc_final: 0.7578 (m) REVERT: A 902 ASN cc_start: 0.7766 (m-40) cc_final: 0.7280 (m-40) REVERT: A 910 ARG cc_start: 0.7110 (mtp85) cc_final: 0.6239 (mmt90) REVERT: A 923 PHE cc_start: 0.7201 (t80) cc_final: 0.6676 (t80) REVERT: A 943 MET cc_start: 0.6091 (mmp) cc_final: 0.5788 (mmp) REVERT: A 947 ASP cc_start: 0.6759 (t0) cc_final: 0.6446 (t0) REVERT: A 952 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7474 (mm-30) REVERT: A 1894 LYS cc_start: 0.7613 (ptpp) cc_final: 0.7135 (ptpp) REVERT: A 1895 ARG cc_start: 0.7607 (ttp-170) cc_final: 0.7079 (ttp-170) REVERT: A 1905 PHE cc_start: 0.7652 (t80) cc_final: 0.7225 (t80) REVERT: A 1908 SER cc_start: 0.7588 (m) cc_final: 0.7266 (p) REVERT: A 1909 GLU cc_start: 0.7243 (mt-10) cc_final: 0.6507 (mt-10) REVERT: A 1921 GLU cc_start: 0.7233 (mp0) cc_final: 0.6583 (mp0) REVERT: A 1961 PHE cc_start: 0.7710 (m-80) cc_final: 0.7507 (m-10) REVERT: A 2006 PHE cc_start: 0.7438 (t80) cc_final: 0.7080 (t80) REVERT: A 2031 GLN cc_start: 0.5782 (mm-40) cc_final: 0.5389 (mm110) REVERT: A 2035 LEU cc_start: 0.8403 (mm) cc_final: 0.8162 (mm) REVERT: A 2036 ARG cc_start: 0.8151 (ttp80) cc_final: 0.7871 (ttt-90) REVERT: A 2038 ILE cc_start: 0.8506 (mt) cc_final: 0.8240 (mt) REVERT: A 2039 GLN cc_start: 0.8287 (tt0) cc_final: 0.7326 (mt0) REVERT: A 2053 ARG cc_start: 0.8299 (ttm170) cc_final: 0.8079 (tpp80) REVERT: A 2101 LEU cc_start: 0.8755 (mt) cc_final: 0.8473 (mt) REVERT: A 2109 LYS cc_start: 0.8403 (mmtp) cc_final: 0.8154 (mmtp) REVERT: A 2133 VAL cc_start: 0.8418 (t) cc_final: 0.8101 (p) REVERT: A 2134 VAL cc_start: 0.8241 (t) cc_final: 0.7945 (m) REVERT: A 2147 GLN cc_start: 0.8159 (mt0) cc_final: 0.7890 (tt0) REVERT: A 2151 ARG cc_start: 0.8109 (tpp80) cc_final: 0.7888 (tpp80) REVERT: A 2160 ASP cc_start: 0.7395 (m-30) cc_final: 0.7163 (m-30) REVERT: A 2173 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7606 (mt-10) REVERT: A 2178 LYS cc_start: 0.8610 (ttmt) cc_final: 0.8373 (ttpp) REVERT: A 2185 MET cc_start: 0.7940 (ttm) cc_final: 0.7576 (ttm) REVERT: A 2189 MET cc_start: 0.7847 (mtt) cc_final: 0.7597 (tmm) REVERT: B 177 LYS cc_start: 0.8607 (tttp) cc_final: 0.8268 (tttp) REVERT: B 183 ASN cc_start: 0.7249 (m-40) cc_final: 0.6633 (m-40) REVERT: B 194 GLU cc_start: 0.8490 (tp30) cc_final: 0.7657 (tp30) REVERT: B 278 PHE cc_start: 0.7835 (m-80) cc_final: 0.7401 (m-10) REVERT: B 301 TYR cc_start: 0.5519 (m-80) cc_final: 0.5286 (m-80) REVERT: C 1 MET cc_start: 0.3289 (tmm) cc_final: 0.2974 (tmm) REVERT: C 5 VAL cc_start: 0.6652 (t) cc_final: 0.6162 (t) REVERT: C 31 ARG cc_start: 0.6255 (mtt180) cc_final: 0.5689 (tpp80) REVERT: C 46 ASP cc_start: 0.7394 (m-30) cc_final: 0.7003 (m-30) REVERT: C 77 TYR cc_start: 0.7553 (t80) cc_final: 0.7294 (t80) REVERT: C 123 LEU cc_start: 0.7319 (tp) cc_final: 0.7079 (tt) REVERT: C 142 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7184 (mm-30) REVERT: C 148 VAL cc_start: 0.7155 (t) cc_final: 0.6931 (t) REVERT: C 154 PHE cc_start: 0.7780 (p90) cc_final: 0.7243 (p90) REVERT: C 170 ILE cc_start: 0.8305 (mt) cc_final: 0.8037 (mm) REVERT: C 171 ILE cc_start: 0.8004 (mm) cc_final: 0.7723 (mm) REVERT: C 174 ASN cc_start: 0.7457 (m-40) cc_final: 0.7190 (m-40) REVERT: C 186 GLU cc_start: 0.6505 (tm-30) cc_final: 0.6302 (tm-30) REVERT: C 187 ILE cc_start: 0.8133 (mt) cc_final: 0.7864 (mt) REVERT: C 190 TYR cc_start: 0.7812 (t80) cc_final: 0.7518 (t80) REVERT: C 230 ASN cc_start: 0.7537 (t0) cc_final: 0.7283 (t0) REVERT: C 273 GLU cc_start: 0.7453 (mp0) cc_final: 0.7171 (mp0) REVERT: C 292 MET cc_start: 0.7724 (ptp) cc_final: 0.7454 (ptm) REVERT: C 300 TYR cc_start: 0.7941 (t80) cc_final: 0.7197 (t80) REVERT: C 306 PRO cc_start: 0.7442 (Cg_exo) cc_final: 0.7238 (Cg_endo) REVERT: C 308 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7628 (mt-10) REVERT: C 310 GLN cc_start: 0.8388 (mt0) cc_final: 0.7789 (mt0) REVERT: C 313 PHE cc_start: 0.8285 (m-80) cc_final: 0.7953 (m-80) REVERT: C 332 ARG cc_start: 0.7547 (tpt-90) cc_final: 0.7202 (tpt-90) REVERT: C 341 THR cc_start: 0.8352 (m) cc_final: 0.7798 (p) REVERT: C 350 VAL cc_start: 0.7665 (t) cc_final: 0.7064 (m) REVERT: D 25 GLN cc_start: 0.8201 (tp40) cc_final: 0.7678 (tp40) REVERT: D 30 ARG cc_start: 0.7708 (ttm170) cc_final: 0.7490 (ttm170) REVERT: D 85 GLN cc_start: 0.7824 (mp10) cc_final: 0.7360 (mp10) REVERT: E 21 VAL cc_start: 0.7841 (t) cc_final: 0.7383 (m) REVERT: E 22 LYS cc_start: 0.7468 (mmtp) cc_final: 0.6866 (mmtp) REVERT: E 40 VAL cc_start: 0.7396 (t) cc_final: 0.7021 (m) REVERT: E 42 GLN cc_start: 0.6927 (mm-40) cc_final: 0.6700 (mm-40) REVERT: E 43 GLU cc_start: 0.6662 (mp0) cc_final: 0.5961 (mp0) REVERT: E 54 GLU cc_start: 0.7282 (mt-10) cc_final: 0.6641 (mt-10) REVERT: E 57 LYS cc_start: 0.8283 (mttt) cc_final: 0.7718 (mmmm) REVERT: E 61 MET cc_start: 0.7368 (mmm) cc_final: 0.7014 (mmm) REVERT: E 68 LEU cc_start: 0.7951 (mt) cc_final: 0.7679 (mm) REVERT: E 85 GLN cc_start: 0.7589 (mm-40) cc_final: 0.7165 (mm-40) REVERT: E 86 GLU cc_start: 0.7391 (mm-30) cc_final: 0.6963 (mm-30) REVERT: E 93 PHE cc_start: 0.7166 (t80) cc_final: 0.6926 (t80) REVERT: E 99 SER cc_start: 0.8284 (m) cc_final: 0.7679 (t) REVERT: E 107 LYS cc_start: 0.7474 (pttt) cc_final: 0.7114 (ptpt) REVERT: E 108 LYS cc_start: 0.7428 (mtmt) cc_final: 0.7138 (mtmt) REVERT: E 110 GLU cc_start: 0.7456 (tp30) cc_final: 0.6956 (tp30) REVERT: E 120 ILE cc_start: 0.7348 (mt) cc_final: 0.7127 (mt) REVERT: E 129 GLU cc_start: 0.6973 (mt-10) cc_final: 0.6688 (mt-10) REVERT: E 186 GLU cc_start: 0.6278 (mt-10) cc_final: 0.6067 (mt-10) REVERT: E 203 GLN cc_start: 0.7251 (mt0) cc_final: 0.7019 (mt0) REVERT: E 205 ARG cc_start: 0.7190 (tpt-90) cc_final: 0.6703 (tpp80) REVERT: E 231 LYS cc_start: 0.7508 (mttp) cc_final: 0.7287 (mttp) REVERT: E 245 VAL cc_start: 0.8118 (t) cc_final: 0.7878 (m) REVERT: E 256 ILE cc_start: 0.7333 (tp) cc_final: 0.7128 (tt) REVERT: E 268 LYS cc_start: 0.7949 (mttt) cc_final: 0.7654 (mttt) REVERT: E 274 LYS cc_start: 0.8244 (tttt) cc_final: 0.8034 (tttt) REVERT: E 278 GLU cc_start: 0.7339 (mm-30) cc_final: 0.6985 (mm-30) REVERT: E 279 ILE cc_start: 0.7739 (mm) cc_final: 0.7393 (mt) REVERT: E 281 LYS cc_start: 0.8047 (mttt) cc_final: 0.7830 (mttt) REVERT: E 285 LYS cc_start: 0.7828 (ttmm) cc_final: 0.7461 (ttmm) REVERT: E 286 TYR cc_start: 0.7657 (m-10) cc_final: 0.7100 (m-80) REVERT: E 312 PHE cc_start: 0.7323 (m-80) cc_final: 0.6902 (m-80) REVERT: E 317 ARG cc_start: 0.7235 (ttt-90) cc_final: 0.7034 (ttt-90) REVERT: E 338 ILE cc_start: 0.8183 (mt) cc_final: 0.7962 (mp) REVERT: E 352 LEU cc_start: 0.7618 (mt) cc_final: 0.7387 (mt) REVERT: E 354 LEU cc_start: 0.7550 (tp) cc_final: 0.7239 (tt) REVERT: E 360 ILE cc_start: 0.7961 (mt) cc_final: 0.7695 (mt) REVERT: E 366 TYR cc_start: 0.7420 (m-80) cc_final: 0.7202 (m-10) REVERT: E 371 MET cc_start: 0.7457 (mtt) cc_final: 0.6947 (mtt) REVERT: E 373 GLN cc_start: 0.7930 (mt0) cc_final: 0.7653 (mt0) REVERT: E 403 LEU cc_start: 0.6716 (tp) cc_final: 0.6506 (tp) REVERT: E 437 PHE cc_start: 0.7593 (m-80) cc_final: 0.7242 (m-80) REVERT: E 439 ASP cc_start: 0.6781 (p0) cc_final: 0.6508 (p0) REVERT: E 445 LYS cc_start: 0.7964 (mmtp) cc_final: 0.7483 (mmtp) REVERT: F 38 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6971 (mm-30) REVERT: F 49 GLN cc_start: 0.7057 (mm-40) cc_final: 0.6626 (mm-40) REVERT: F 88 MET cc_start: 0.7366 (mmp) cc_final: 0.7131 (mmp) REVERT: F 92 GLN cc_start: 0.7416 (mm110) cc_final: 0.7214 (mm110) REVERT: F 98 THR cc_start: 0.8126 (m) cc_final: 0.7830 (t) REVERT: F 113 MET cc_start: 0.7263 (ptp) cc_final: 0.7007 (ptm) REVERT: F 132 LYS cc_start: 0.7122 (ttmm) cc_final: 0.6759 (ttmm) REVERT: F 144 GLU cc_start: 0.6620 (tt0) cc_final: 0.6320 (tt0) REVERT: F 147 ILE cc_start: 0.7547 (mt) cc_final: 0.7342 (mt) REVERT: F 167 GLU cc_start: 0.7093 (mt-10) cc_final: 0.6865 (mt-10) REVERT: F 168 MET cc_start: 0.5411 (mtp) cc_final: 0.5149 (mtp) REVERT: F 183 THR cc_start: 0.8046 (m) cc_final: 0.7729 (p) REVERT: F 184 LYS cc_start: 0.8162 (mmtm) cc_final: 0.7681 (mmtm) REVERT: F 234 LYS cc_start: 0.7058 (mttt) cc_final: 0.6716 (mttt) REVERT: F 236 LYS cc_start: 0.7923 (mmtp) cc_final: 0.7588 (mmtp) REVERT: F 265 THR cc_start: 0.7754 (p) cc_final: 0.7428 (t) REVERT: F 269 LYS cc_start: 0.7666 (mmtp) cc_final: 0.7275 (mmtp) REVERT: F 274 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6759 (mm-30) REVERT: F 275 GLN cc_start: 0.7366 (mt0) cc_final: 0.7138 (tt0) REVERT: F 279 LYS cc_start: 0.7747 (tppp) cc_final: 0.7325 (tptm) REVERT: F 286 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6969 (mt-10) REVERT: F 305 ASP cc_start: 0.6943 (p0) cc_final: 0.6692 (p0) REVERT: F 320 MET cc_start: 0.6494 (mmt) cc_final: 0.6059 (mmt) REVERT: F 326 MET cc_start: 0.7814 (mtt) cc_final: 0.7455 (mtm) REVERT: F 332 ILE cc_start: 0.8138 (mt) cc_final: 0.7934 (mm) REVERT: F 357 VAL cc_start: 0.8055 (t) cc_final: 0.7713 (p) REVERT: F 364 GLU cc_start: 0.7150 (tt0) cc_final: 0.6825 (tt0) REVERT: F 366 ASP cc_start: 0.7131 (m-30) cc_final: 0.6872 (m-30) REVERT: F 368 LYS cc_start: 0.8480 (ttmt) cc_final: 0.7784 (mtpp) REVERT: F 372 ARG cc_start: 0.7863 (mtt-85) cc_final: 0.7658 (mtt90) REVERT: F 381 GLU cc_start: 0.6862 (mm-30) cc_final: 0.6591 (mm-30) REVERT: F 392 ARG cc_start: 0.6839 (ttp-110) cc_final: 0.6628 (ttp-170) REVERT: F 400 ARG cc_start: 0.6852 (mtm-85) cc_final: 0.6288 (mtt180) REVERT: F 401 TYR cc_start: 0.6762 (t80) cc_final: 0.6400 (t80) REVERT: F 404 GLN cc_start: 0.7575 (mt0) cc_final: 0.7303 (mt0) REVERT: F 414 ARG cc_start: 0.7226 (mtm180) cc_final: 0.6956 (mtm180) REVERT: F 415 LYS cc_start: 0.8117 (tptt) cc_final: 0.7827 (tptt) REVERT: F 416 ARG cc_start: 0.8122 (ptt90) cc_final: 0.7843 (ptt-90) REVERT: F 417 LYS cc_start: 0.8025 (mttm) cc_final: 0.7774 (mttm) REVERT: F 427 LYS cc_start: 0.8020 (mmtt) cc_final: 0.7806 (mmtt) REVERT: F 443 MET cc_start: 0.6960 (ttp) cc_final: 0.6639 (mtp) REVERT: F 447 GLN cc_start: 0.6913 (tt0) cc_final: 0.6683 (tt0) REVERT: G 15 ILE cc_start: 0.8353 (mt) cc_final: 0.7914 (mm) REVERT: G 19 SER cc_start: 0.8235 (m) cc_final: 0.7949 (p) REVERT: G 26 LEU cc_start: 0.8343 (mt) cc_final: 0.7947 (mt) REVERT: G 33 LYS cc_start: 0.7186 (mtmt) cc_final: 0.6867 (mtmt) REVERT: G 37 SER cc_start: 0.8053 (m) cc_final: 0.7470 (t) REVERT: G 40 VAL cc_start: 0.8175 (t) cc_final: 0.7735 (m) REVERT: G 43 GLU cc_start: 0.7039 (mp0) cc_final: 0.6538 (mp0) REVERT: G 47 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6777 (mt-10) REVERT: G 54 GLU cc_start: 0.7413 (mm-30) cc_final: 0.7023 (mm-30) REVERT: G 61 MET cc_start: 0.6605 (mmt) cc_final: 0.6124 (mmm) REVERT: G 97 VAL cc_start: 0.7668 (m) cc_final: 0.7285 (p) REVERT: G 100 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6989 (mt-10) REVERT: G 112 LEU cc_start: 0.7981 (mt) cc_final: 0.7768 (mt) REVERT: G 113 MET cc_start: 0.6856 (tpt) cc_final: 0.6433 (mmm) REVERT: G 117 ARG cc_start: 0.7837 (mmm160) cc_final: 0.7628 (mmm-85) REVERT: G 118 ARG cc_start: 0.7271 (mtt180) cc_final: 0.6977 (mtt180) REVERT: G 176 ILE cc_start: 0.8239 (mt) cc_final: 0.7908 (mt) REVERT: G 186 GLU cc_start: 0.6864 (mt-10) cc_final: 0.6468 (mt-10) REVERT: G 189 ASP cc_start: 0.6768 (m-30) cc_final: 0.6531 (m-30) REVERT: G 192 TYR cc_start: 0.7323 (p90) cc_final: 0.7066 (p90) REVERT: G 193 ILE cc_start: 0.7548 (mt) cc_final: 0.7219 (tp) REVERT: G 212 GLU cc_start: 0.7267 (mm-30) cc_final: 0.7000 (mm-30) REVERT: G 215 LEU cc_start: 0.7313 (tp) cc_final: 0.7007 (tp) REVERT: G 229 HIS cc_start: 0.7785 (t-90) cc_final: 0.7372 (t70) REVERT: G 251 GLN cc_start: 0.6457 (mt0) cc_final: 0.6132 (mt0) REVERT: G 260 MET cc_start: 0.7418 (mmt) cc_final: 0.6832 (mmt) REVERT: G 264 MET cc_start: 0.6571 (mmm) cc_final: 0.6156 (mmm) REVERT: G 275 LEU cc_start: 0.7910 (tp) cc_final: 0.7655 (tp) REVERT: G 283 VAL cc_start: 0.8126 (t) cc_final: 0.7777 (p) REVERT: G 309 ILE cc_start: 0.7811 (tp) cc_final: 0.7550 (tt) REVERT: G 322 SER cc_start: 0.8343 (p) cc_final: 0.7816 (m) REVERT: G 354 LEU cc_start: 0.7097 (tp) cc_final: 0.6896 (tp) REVERT: G 356 ASP cc_start: 0.6541 (t0) cc_final: 0.6262 (t0) REVERT: G 359 MET cc_start: 0.6628 (mtm) cc_final: 0.6117 (mtm) REVERT: G 372 LYS cc_start: 0.8376 (ttmt) cc_final: 0.7959 (ttmt) REVERT: G 392 ASN cc_start: 0.8254 (m-40) cc_final: 0.7958 (m-40) REVERT: G 431 GLU cc_start: 0.7491 (mt-10) cc_final: 0.6902 (mt-10) REVERT: G 432 GLU cc_start: 0.7032 (tt0) cc_final: 0.6759 (tt0) REVERT: G 435 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6751 (mt-10) REVERT: G 436 LEU cc_start: 0.7276 (mt) cc_final: 0.7031 (mp) REVERT: G 445 LYS cc_start: 0.7236 (mttm) cc_final: 0.6818 (mttm) REVERT: H 49 GLN cc_start: 0.7437 (mm-40) cc_final: 0.7189 (mm110) REVERT: H 58 VAL cc_start: 0.7626 (t) cc_final: 0.7396 (p) REVERT: H 60 LEU cc_start: 0.7736 (tp) cc_final: 0.7509 (tt) REVERT: H 62 MET cc_start: 0.6755 (ttm) cc_final: 0.6412 (ttm) REVERT: H 64 ARG cc_start: 0.7189 (mtt180) cc_final: 0.6947 (mtt180) REVERT: H 86 ILE cc_start: 0.8026 (mt) cc_final: 0.7766 (mt) REVERT: H 88 MET cc_start: 0.7167 (mmp) cc_final: 0.6903 (mmp) REVERT: H 101 THR cc_start: 0.7710 (m) cc_final: 0.7419 (t) REVERT: H 115 LYS cc_start: 0.7584 (mtmm) cc_final: 0.7186 (mtmm) REVERT: H 121 GLN cc_start: 0.7874 (mt0) cc_final: 0.7659 (mt0) REVERT: H 131 ILE cc_start: 0.7893 (pt) cc_final: 0.7337 (mt) REVERT: H 133 GLU cc_start: 0.7195 (tt0) cc_final: 0.6514 (tt0) REVERT: H 134 GLU cc_start: 0.6967 (tt0) cc_final: 0.5972 (tt0) REVERT: H 135 THR cc_start: 0.8016 (m) cc_final: 0.7440 (m) REVERT: H 182 LEU cc_start: 0.8026 (mt) cc_final: 0.7752 (mt) REVERT: H 184 LYS cc_start: 0.7958 (ttpt) cc_final: 0.7726 (ttpt) REVERT: H 186 LYS cc_start: 0.7741 (ttpt) cc_final: 0.7375 (ttpt) REVERT: H 194 THR cc_start: 0.7558 (t) cc_final: 0.7080 (p) REVERT: H 226 GLN cc_start: 0.7220 (mt0) cc_final: 0.6923 (mt0) REVERT: H 235 ARG cc_start: 0.6676 (mtt180) cc_final: 0.6263 (mtt180) REVERT: H 236 LYS cc_start: 0.7428 (ttmt) cc_final: 0.7197 (ptmt) REVERT: H 238 VAL cc_start: 0.8062 (t) cc_final: 0.7710 (m) REVERT: H 241 THR cc_start: 0.7840 (m) cc_final: 0.7471 (t) REVERT: H 242 VAL cc_start: 0.7905 (m) cc_final: 0.7658 (p) REVERT: H 270 SER cc_start: 0.8226 (p) cc_final: 0.8019 (p) REVERT: H 274 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7165 (mt-10) REVERT: H 276 ILE cc_start: 0.7773 (mt) cc_final: 0.7458 (mt) REVERT: H 280 VAL cc_start: 0.7934 (t) cc_final: 0.7568 (m) REVERT: H 285 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6678 (mt-10) REVERT: H 286 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6879 (mt-10) REVERT: H 290 GLU cc_start: 0.6991 (tt0) cc_final: 0.6159 (tt0) REVERT: H 296 LEU cc_start: 0.7938 (tp) cc_final: 0.7730 (tp) REVERT: H 297 PHE cc_start: 0.7664 (t80) cc_final: 0.7304 (t80) REVERT: H 300 GLU cc_start: 0.6954 (mt-10) cc_final: 0.6571 (mt-10) REVERT: H 310 SER cc_start: 0.7942 (m) cc_final: 0.7491 (p) REVERT: H 319 ASP cc_start: 0.7113 (p0) cc_final: 0.6685 (p0) REVERT: H 320 MET cc_start: 0.6163 (mmm) cc_final: 0.5955 (mmm) REVERT: H 329 ASN cc_start: 0.7682 (p0) cc_final: 0.7308 (p0) REVERT: H 330 ARG cc_start: 0.6326 (mmt-90) cc_final: 0.6043 (mmt-90) REVERT: H 341 GLN cc_start: 0.7110 (mm-40) cc_final: 0.6744 (mm-40) REVERT: H 342 SER cc_start: 0.7722 (m) cc_final: 0.7167 (p) REVERT: H 346 ILE cc_start: 0.7406 (mt) cc_final: 0.7065 (mt) REVERT: H 348 ILE cc_start: 0.7808 (tp) cc_final: 0.7246 (tp) REVERT: H 350 LEU cc_start: 0.7747 (tp) cc_final: 0.7530 (tp) REVERT: H 351 LEU cc_start: 0.8175 (mt) cc_final: 0.7871 (mp) REVERT: H 372 ARG cc_start: 0.7806 (mtt-85) cc_final: 0.7360 (ttm110) REVERT: H 384 GLU cc_start: 0.6504 (mm-30) cc_final: 0.6140 (mm-30) REVERT: H 385 ASP cc_start: 0.7626 (m-30) cc_final: 0.7309 (m-30) REVERT: H 389 VAL cc_start: 0.8265 (t) cc_final: 0.8063 (p) REVERT: H 410 SER cc_start: 0.8067 (t) cc_final: 0.7815 (p) REVERT: H 422 GLN cc_start: 0.6588 (mm-40) cc_final: 0.6062 (mm-40) REVERT: H 427 LYS cc_start: 0.7592 (mmtp) cc_final: 0.7333 (mmtp) REVERT: H 437 SER cc_start: 0.6848 (m) cc_final: 0.6230 (p) REVERT: I 14 ARG cc_start: 0.7172 (mtp180) cc_final: 0.6678 (mtp180) REVERT: I 24 LEU cc_start: 0.6749 (mt) cc_final: 0.6263 (mt) REVERT: I 46 ARG cc_start: 0.8052 (mtp180) cc_final: 0.7847 (mtm180) REVERT: I 47 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7575 (mt-10) REVERT: I 49 CYS cc_start: 0.8218 (m) cc_final: 0.8015 (m) REVERT: I 68 LEU cc_start: 0.8228 (mt) cc_final: 0.7878 (mp) REVERT: I 76 LYS cc_start: 0.6872 (mtmm) cc_final: 0.6456 (mtmm) REVERT: I 83 ILE cc_start: 0.7352 (mt) cc_final: 0.7100 (mt) REVERT: I 90 LYS cc_start: 0.7715 (pttt) cc_final: 0.7359 (pttt) REVERT: I 101 VAL cc_start: 0.7405 (m) cc_final: 0.7050 (p) REVERT: I 117 ARG cc_start: 0.7541 (mmm160) cc_final: 0.6989 (mtp85) REVERT: I 123 ARG cc_start: 0.7403 (ttm110) cc_final: 0.6961 (tpp80) REVERT: I 125 LYS cc_start: 0.7819 (ttpp) cc_final: 0.7478 (ttpp) REVERT: I 134 GLU cc_start: 0.7369 (tt0) cc_final: 0.7108 (tt0) REVERT: I 138 LEU cc_start: 0.7971 (tp) cc_final: 0.7749 (tp) REVERT: I 162 LYS cc_start: 0.7634 (ttmt) cc_final: 0.7128 (tttm) REVERT: I 201 LYS cc_start: 0.7485 (ttmt) cc_final: 0.7201 (ttmt) REVERT: I 208 THR cc_start: 0.7823 (p) cc_final: 0.7270 (m) REVERT: I 232 LYS cc_start: 0.7690 (tttp) cc_final: 0.7387 (tttp) REVERT: I 233 GLU cc_start: 0.6752 (tt0) cc_final: 0.6196 (tt0) REVERT: I 240 LEU cc_start: 0.7277 (mt) cc_final: 0.7056 (mt) REVERT: I 256 ILE cc_start: 0.7138 (tp) cc_final: 0.6688 (tp) REVERT: I 260 MET cc_start: 0.6856 (mtp) cc_final: 0.6506 (mtp) REVERT: I 281 LYS cc_start: 0.8303 (mttt) cc_final: 0.7996 (mttt) REVERT: I 282 VAL cc_start: 0.8333 (t) cc_final: 0.8098 (p) REVERT: I 285 LYS cc_start: 0.8363 (tttp) cc_final: 0.7911 (tttp) REVERT: I 293 GLU cc_start: 0.6260 (tt0) cc_final: 0.5964 (tt0) REVERT: I 299 LEU cc_start: 0.8049 (tp) cc_final: 0.7602 (tt) REVERT: I 306 MET cc_start: 0.7228 (mmm) cc_final: 0.6957 (mmm) REVERT: I 310 GLU cc_start: 0.7082 (mt-10) cc_final: 0.6482 (mt-10) REVERT: I 320 GLU cc_start: 0.6929 (mt-10) cc_final: 0.6610 (mt-10) REVERT: I 352 LEU cc_start: 0.8311 (mt) cc_final: 0.7998 (mm) REVERT: I 357 ARG cc_start: 0.7275 (mtt90) cc_final: 0.6986 (mtt90) REVERT: I 359 MET cc_start: 0.6889 (mtm) cc_final: 0.6567 (mtm) REVERT: I 362 ARG cc_start: 0.6529 (ttp80) cc_final: 0.6235 (ttp80) REVERT: I 370 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6792 (mt-10) REVERT: I 374 ILE cc_start: 0.7155 (mt) cc_final: 0.6908 (mm) REVERT: I 396 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7192 (mt-10) REVERT: I 435 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7266 (mm-30) REVERT: I 445 LYS cc_start: 0.7461 (tppt) cc_final: 0.6370 (tppt) REVERT: I 450 GLN cc_start: 0.7508 (mt0) cc_final: 0.7210 (mt0) REVERT: J 38 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6902 (mm-30) REVERT: J 46 MET cc_start: 0.6268 (mmt) cc_final: 0.5311 (mmt) REVERT: J 53 ARG cc_start: 0.8006 (mtp180) cc_final: 0.7203 (mtm180) REVERT: J 62 MET cc_start: 0.7794 (ttt) cc_final: 0.7051 (ttt) REVERT: J 74 LEU cc_start: 0.7888 (tp) cc_final: 0.7649 (tp) REVERT: J 75 ILE cc_start: 0.8167 (mt) cc_final: 0.7938 (mt) REVERT: J 83 LYS cc_start: 0.6966 (mtmm) cc_final: 0.6327 (mtmm) REVERT: J 130 ARG cc_start: 0.7002 (ttm170) cc_final: 0.6656 (ttm170) REVERT: J 162 THR cc_start: 0.7710 (m) cc_final: 0.6962 (p) REVERT: J 239 VAL cc_start: 0.7584 (t) cc_final: 0.7301 (m) REVERT: J 241 THR cc_start: 0.7712 (m) cc_final: 0.7064 (p) REVERT: J 249 VAL cc_start: 0.8295 (t) cc_final: 0.8023 (p) REVERT: J 255 GLN cc_start: 0.7576 (mm110) cc_final: 0.7203 (mm110) REVERT: J 282 GLU cc_start: 0.6804 (tt0) cc_final: 0.6094 (tt0) REVERT: J 299 ASP cc_start: 0.6741 (t0) cc_final: 0.6136 (t0) REVERT: J 303 MET cc_start: 0.7386 (mmp) cc_final: 0.6367 (tpp) REVERT: J 307 GLU cc_start: 0.7449 (mt-10) cc_final: 0.6775 (mt-10) REVERT: J 308 SER cc_start: 0.8259 (m) cc_final: 0.7913 (p) REVERT: J 310 SER cc_start: 0.7979 (m) cc_final: 0.7406 (p) REVERT: J 336 ARG cc_start: 0.7123 (mtp180) cc_final: 0.6333 (mtp180) REVERT: J 340 TYR cc_start: 0.6561 (m-80) cc_final: 0.6278 (m-80) REVERT: J 348 ILE cc_start: 0.8352 (tp) cc_final: 0.8058 (tp) REVERT: J 356 ILE cc_start: 0.7350 (mt) cc_final: 0.7063 (mm) REVERT: J 357 VAL cc_start: 0.7547 (t) cc_final: 0.6940 (p) REVERT: J 368 LYS cc_start: 0.7873 (ttmt) cc_final: 0.7429 (ttmt) REVERT: J 369 GLN cc_start: 0.7465 (tp-100) cc_final: 0.7230 (tp-100) REVERT: J 380 VAL cc_start: 0.8232 (t) cc_final: 0.7931 (p) REVERT: J 382 MET cc_start: 0.6798 (mtt) cc_final: 0.6458 (mtt) REVERT: J 391 THR cc_start: 0.8210 (m) cc_final: 0.7501 (p) REVERT: J 392 ARG cc_start: 0.7346 (ttp80) cc_final: 0.6745 (ttp80) REVERT: J 393 ILE cc_start: 0.7540 (mt) cc_final: 0.6914 (mt) REVERT: J 415 LYS cc_start: 0.8249 (tptt) cc_final: 0.7823 (tptt) REVERT: J 427 LYS cc_start: 0.7738 (mttm) cc_final: 0.7369 (mttm) REVERT: Q 50 TYR cc_start: 0.6666 (t80) cc_final: 0.6204 (t80) REVERT: Q 55 LEU cc_start: 0.8014 (mt) cc_final: 0.7775 (mt) REVERT: Q 56 GLU cc_start: 0.6063 (tt0) cc_final: 0.5809 (tt0) REVERT: Q 63 LEU cc_start: 0.8107 (mt) cc_final: 0.7851 (mt) REVERT: Q 90 ASP cc_start: 0.8049 (t0) cc_final: 0.7810 (t0) REVERT: R 73 ILE cc_start: 0.8742 (mt) cc_final: 0.8250 (tp) REVERT: R 76 GLU cc_start: 0.7921 (tp30) cc_final: 0.7549 (tp30) REVERT: R 80 LEU cc_start: 0.8998 (mt) cc_final: 0.8514 (mt) REVERT: R 94 ILE cc_start: 0.7300 (mm) cc_final: 0.6896 (mm) REVERT: S 39 TYR cc_start: 0.6476 (m-80) cc_final: 0.5915 (m-80) REVERT: T 57 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8393 (mmmt) REVERT: T 59 MET cc_start: 0.6758 (tpp) cc_final: 0.6391 (tpp) REVERT: T 62 MET cc_start: 0.7746 (mmm) cc_final: 0.7323 (mmm) REVERT: T 113 GLU cc_start: 0.6147 (mm-30) cc_final: 0.5835 (mm-30) REVERT: U 49 ARG cc_start: 0.8415 (ttp-170) cc_final: 0.8201 (ttp-110) REVERT: U 90 MET cc_start: 0.6946 (mmm) cc_final: 0.6288 (mmm) REVERT: U 93 GLN cc_start: 0.7127 (tt0) cc_final: 0.6003 (tp-100) REVERT: U 97 GLU cc_start: 0.6970 (mt-10) cc_final: 0.6593 (mt-10) REVERT: U 100 LEU cc_start: 0.8317 (mt) cc_final: 0.8065 (mt) REVERT: U 125 GLN cc_start: 0.8081 (mt0) cc_final: 0.7475 (mm-40) REVERT: U 129 ARG cc_start: 0.8018 (tpt90) cc_final: 0.7801 (tpt90) REVERT: V 36 ARG cc_start: 0.8119 (mtm-85) cc_final: 0.7916 (mtm-85) REVERT: V 50 ILE cc_start: 0.7556 (mm) cc_final: 0.7277 (mm) REVERT: V 53 GLU cc_start: 0.8548 (tp30) cc_final: 0.7562 (tm-30) REVERT: V 55 ARG cc_start: 0.8337 (mtt90) cc_final: 0.8082 (mmm-85) REVERT: V 59 LYS cc_start: 0.8602 (tttm) cc_final: 0.8384 (mmtp) REVERT: V 84 MET cc_start: 0.7379 (mmm) cc_final: 0.6881 (mmm) REVERT: V 88 TYR cc_start: 0.7925 (m-10) cc_final: 0.7559 (m-10) REVERT: W 41 TYR cc_start: 0.6354 (m-80) cc_final: 0.6091 (m-80) REVERT: X 37 LEU cc_start: 0.8547 (mt) cc_final: 0.8326 (mt) REVERT: X 53 GLU cc_start: 0.8103 (tp30) cc_final: 0.7892 (pt0) REVERT: X 62 LEU cc_start: 0.7955 (mt) cc_final: 0.7573 (tt) REVERT: X 67 ARG cc_start: 0.7880 (ttm110) cc_final: 0.7542 (ttm110) REVERT: X 77 LYS cc_start: 0.8778 (mttt) cc_final: 0.8475 (mttt) outliers start: 0 outliers final: 0 residues processed: 1585 average time/residue: 0.3212 time to fit residues: 796.9976 Evaluate side-chains 1419 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1419 time to evaluate : 1.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 432 optimal weight: 6.9990 chunk 197 optimal weight: 0.9980 chunk 388 optimal weight: 10.0000 chunk 455 optimal weight: 7.9990 chunk 215 optimal weight: 4.9990 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 5.9990 chunk 261 optimal weight: 10.0000 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 0.9980 chunk 470 optimal weight: 4.9990 overall best weight: 3.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 716 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 732 HIS A 865 GLN A2003 GLN A2060 HIS ** A2097 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2157 GLN A2175 ASN C 73 GLN C 156 HIS C 192 GLN C 272 ASN C 312 HIS C 387 HIS E 115 ASN F 341 GLN G 247 ASN G 305 HIS G 335 ASN ** G 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 393 HIS ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 42 GLN I 373 GLN I 380 GLN ** J 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN Q 68 ASN R 84 ASN S 110 ASN S 112 GLN T 67 ASN W 68 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4056 r_free = 0.4056 target = 0.160140 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.135663 restraints weight = 87067.676| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3775 r_free = 0.3775 target = 0.139788 restraints weight = 43014.584| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3810 r_free = 0.3810 target = 0.142402 restraints weight = 25076.838| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.144064 restraints weight = 16463.640| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.145205 restraints weight = 11951.526| |-----------------------------------------------------------------------------| r_work (final): 0.3840 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6777 moved from start: 0.2704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.084 45655 Z= 0.383 Angle : 0.776 14.402 63116 Z= 0.428 Chirality : 0.050 0.224 7191 Planarity : 0.006 0.087 6880 Dihedral : 23.087 167.964 8907 Min Nonbonded Distance : 1.699 Molprobity Statistics. All-atom Clashscore : 11.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 2.08 % Allowed : 9.50 % Favored : 88.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.66 (0.12), residues: 4636 helix: 0.80 (0.10), residues: 2298 sheet: 0.37 (0.19), residues: 659 loop : 0.17 (0.15), residues: 1679 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.022 0.001 ARG J 130 TYR 0.026 0.003 TYR S 39 PHE 0.027 0.003 PHE H 109 TRP 0.021 0.003 TRP A 682 HIS 0.015 0.002 HIS A 795 Details of bonding type rmsd covalent geometry : bond 0.00750 (45647) covalent geometry : angle 0.77296 (63107) hydrogen bonds : bond 0.07145 ( 2220) hydrogen bonds : angle 4.68558 ( 6022) metal coordination : bond 0.02566 ( 8) metal coordination : angle 5.96952 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1676 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 1592 time to evaluate : 1.620 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8910 (pt) cc_final: 0.8368 (mm) REVERT: A 620 GLU cc_start: 0.7106 (pm20) cc_final: 0.6738 (pm20) REVERT: A 623 HIS cc_start: 0.7129 (t-90) cc_final: 0.6825 (t-90) REVERT: A 624 ILE cc_start: 0.7697 (mt) cc_final: 0.7146 (tp) REVERT: A 649 LYS cc_start: 0.8168 (mtmm) cc_final: 0.7758 (mtmm) REVERT: A 651 ILE cc_start: 0.8298 (mm) cc_final: 0.7791 (mm) REVERT: A 685 GLU cc_start: 0.7626 (mm-30) cc_final: 0.6630 (mm-30) REVERT: A 686 LEU cc_start: 0.8335 (mt) cc_final: 0.8120 (mm) REVERT: A 721 CYS cc_start: 0.8140 (t) cc_final: 0.7568 (p) REVERT: A 725 TYR cc_start: 0.7075 (m-80) cc_final: 0.6804 (m-80) REVERT: A 790 HIS cc_start: 0.7575 (t70) cc_final: 0.7176 (t70) REVERT: A 815 ILE cc_start: 0.8524 (mm) cc_final: 0.8017 (mm) REVERT: A 816 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7613 (mt-10) REVERT: A 864 ARG cc_start: 0.7895 (mtp85) cc_final: 0.7502 (mtp180) REVERT: A 869 TYR cc_start: 0.7814 (t80) cc_final: 0.7566 (t80) REVERT: A 896 GLN cc_start: 0.7763 (mm-40) cc_final: 0.7480 (mm-40) REVERT: A 923 PHE cc_start: 0.7432 (t80) cc_final: 0.7140 (t80) REVERT: A 928 LEU cc_start: 0.8105 (tp) cc_final: 0.7863 (tp) REVERT: A 943 MET cc_start: 0.6212 (mmp) cc_final: 0.5970 (mmp) REVERT: A 945 ARG cc_start: 0.7571 (ptp-110) cc_final: 0.7286 (ptp-110) REVERT: A 1894 LYS cc_start: 0.7922 (ptpp) cc_final: 0.7438 (ptpp) REVERT: A 1895 ARG cc_start: 0.7408 (ttp-170) cc_final: 0.7059 (ttp-170) REVERT: A 1905 PHE cc_start: 0.7926 (t80) cc_final: 0.7280 (t80) REVERT: A 1908 SER cc_start: 0.7869 (m) cc_final: 0.7589 (p) REVERT: A 1909 GLU cc_start: 0.7280 (mt-10) cc_final: 0.6421 (mt-10) REVERT: A 1951 TYR cc_start: 0.7353 (m-80) cc_final: 0.6766 (m-80) REVERT: A 1953 GLU cc_start: 0.7417 (mm-30) cc_final: 0.7011 (mm-30) REVERT: A 1961 PHE cc_start: 0.7592 (m-80) cc_final: 0.7352 (m-80) REVERT: A 1970 SER cc_start: 0.8282 (p) cc_final: 0.7769 (m) REVERT: A 1974 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7219 (mm-30) REVERT: A 1999 LEU cc_start: 0.7657 (tp) cc_final: 0.7397 (tp) REVERT: A 2007 GLN cc_start: 0.7582 (mt0) cc_final: 0.7208 (mm-40) REVERT: A 2032 PHE cc_start: 0.7188 (m-80) cc_final: 0.6879 (m-80) REVERT: A 2063 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8160 (tp) REVERT: A 2073 ASP cc_start: 0.8001 (m-30) cc_final: 0.7769 (m-30) REVERT: A 2075 LEU cc_start: 0.8525 (mt) cc_final: 0.8324 (mp) REVERT: A 2097 GLN cc_start: 0.7966 (mt0) cc_final: 0.7600 (mt0) REVERT: A 2101 LEU cc_start: 0.8629 (mt) cc_final: 0.8364 (mt) REVERT: A 2134 VAL cc_start: 0.8479 (t) cc_final: 0.8114 (m) REVERT: A 2144 MET cc_start: 0.7088 (mmm) cc_final: 0.6882 (mmm) REVERT: A 2147 GLN cc_start: 0.8214 (mt0) cc_final: 0.7967 (mt0) REVERT: A 2164 TYR cc_start: 0.8240 (m-80) cc_final: 0.7266 (m-80) REVERT: A 2173 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7528 (mt-10) REVERT: A 2178 LYS cc_start: 0.8769 (ttmt) cc_final: 0.8525 (tttm) REVERT: B 183 ASN cc_start: 0.7112 (m-40) cc_final: 0.6614 (m-40) REVERT: C 7 ASP cc_start: 0.7588 (t0) cc_final: 0.6535 (t0) REVERT: C 14 LYS cc_start: 0.7093 (mppt) cc_final: 0.6064 (mppt) REVERT: C 23 SER cc_start: 0.8060 (m) cc_final: 0.7587 (p) REVERT: C 31 ARG cc_start: 0.7357 (mtt180) cc_final: 0.6769 (tpp80) REVERT: C 38 LYS cc_start: 0.7570 (ttmm) cc_final: 0.7324 (ttmm) REVERT: C 41 THR cc_start: 0.6461 (m) cc_final: 0.6177 (t) REVERT: C 56 TYR cc_start: 0.7875 (m-80) cc_final: 0.7553 (m-80) REVERT: C 58 LEU cc_start: 0.8450 (mm) cc_final: 0.8147 (mp) REVERT: C 60 PHE cc_start: 0.8039 (m-80) cc_final: 0.7830 (m-80) REVERT: C 107 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7484 (mt-10) REVERT: C 158 VAL cc_start: 0.8591 (t) cc_final: 0.8045 (p) REVERT: C 165 LYS cc_start: 0.8477 (ttpp) cc_final: 0.7972 (ttpt) REVERT: C 170 ILE cc_start: 0.8421 (mt) cc_final: 0.8092 (mm) REVERT: C 174 ASN cc_start: 0.7852 (m-40) cc_final: 0.7338 (m-40) REVERT: C 181 THR cc_start: 0.8362 (m) cc_final: 0.8055 (t) REVERT: C 185 LYS cc_start: 0.7387 (mttt) cc_final: 0.7153 (ttmm) REVERT: C 196 MET cc_start: 0.6501 (mmm) cc_final: 0.6288 (mmm) REVERT: C 198 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7528 (mt-10) REVERT: C 204 GLN cc_start: 0.7805 (tp40) cc_final: 0.7477 (tp40) REVERT: C 220 MET cc_start: 0.7580 (mmt) cc_final: 0.7062 (tpp) REVERT: C 241 PHE cc_start: 0.7912 (m-80) cc_final: 0.7491 (m-80) REVERT: C 272 ASN cc_start: 0.7787 (OUTLIER) cc_final: 0.6973 (p0) REVERT: C 273 GLU cc_start: 0.7578 (mp0) cc_final: 0.7230 (mp0) REVERT: C 283 ASN cc_start: 0.7985 (m-40) cc_final: 0.6898 (m-40) REVERT: C 291 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6700 (mt-10) REVERT: C 310 GLN cc_start: 0.8470 (mt0) cc_final: 0.8114 (mt0) REVERT: C 332 ARG cc_start: 0.7741 (tpt-90) cc_final: 0.7342 (tpt-90) REVERT: C 350 VAL cc_start: 0.8325 (t) cc_final: 0.7901 (m) REVERT: C 370 ASP cc_start: 0.7633 (p0) cc_final: 0.7406 (p0) REVERT: D 25 GLN cc_start: 0.8127 (tp40) cc_final: 0.7564 (tp40) REVERT: D 36 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7342 (mm-30) REVERT: D 37 ASN cc_start: 0.7623 (m-40) cc_final: 0.7113 (m-40) REVERT: D 85 GLN cc_start: 0.7736 (mp10) cc_final: 0.7486 (mp10) REVERT: D 90 GLU cc_start: 0.7370 (tm-30) cc_final: 0.7166 (tm-30) REVERT: E 19 SER cc_start: 0.7787 (m) cc_final: 0.7528 (p) REVERT: E 21 VAL cc_start: 0.7794 (t) cc_final: 0.7400 (p) REVERT: E 22 LYS cc_start: 0.7478 (mmtp) cc_final: 0.7113 (mmtp) REVERT: E 42 GLN cc_start: 0.6865 (mm-40) cc_final: 0.6627 (mm-40) REVERT: E 43 GLU cc_start: 0.6469 (mp0) cc_final: 0.6189 (mp0) REVERT: E 61 MET cc_start: 0.7301 (mmm) cc_final: 0.7059 (mmm) REVERT: E 68 LEU cc_start: 0.7851 (mt) cc_final: 0.7591 (mm) REVERT: E 85 GLN cc_start: 0.7632 (mm-40) cc_final: 0.7288 (mm-40) REVERT: E 86 GLU cc_start: 0.7542 (mm-30) cc_final: 0.7106 (mm-30) REVERT: E 107 LYS cc_start: 0.7130 (pttt) cc_final: 0.6835 (ptpt) REVERT: E 108 LYS cc_start: 0.7594 (mtmt) cc_final: 0.7187 (mtmt) REVERT: E 128 LYS cc_start: 0.8235 (mmtt) cc_final: 0.7741 (mmtt) REVERT: E 129 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6890 (mt-10) REVERT: E 134 GLU cc_start: 0.6995 (tt0) cc_final: 0.6253 (tm-30) REVERT: E 137 GLU cc_start: 0.6934 (tt0) cc_final: 0.6687 (tt0) REVERT: E 162 LYS cc_start: 0.7648 (ptmt) cc_final: 0.7001 (ptmt) REVERT: E 186 GLU cc_start: 0.6789 (mt-10) cc_final: 0.6543 (mt-10) REVERT: E 245 VAL cc_start: 0.8048 (t) cc_final: 0.7781 (m) REVERT: E 260 MET cc_start: 0.7462 (mmm) cc_final: 0.7180 (mmm) REVERT: E 268 LYS cc_start: 0.8112 (mttt) cc_final: 0.7815 (mttt) REVERT: E 274 LYS cc_start: 0.8435 (tttt) cc_final: 0.7882 (tttt) REVERT: E 278 GLU cc_start: 0.7459 (mm-30) cc_final: 0.7192 (mm-30) REVERT: E 284 ASN cc_start: 0.7775 (m-40) cc_final: 0.7147 (m-40) REVERT: E 285 LYS cc_start: 0.7789 (ttmm) cc_final: 0.7381 (ttmm) REVERT: E 288 ASP cc_start: 0.7324 (m-30) cc_final: 0.6935 (m-30) REVERT: E 295 VAL cc_start: 0.7668 (OUTLIER) cc_final: 0.7249 (p) REVERT: E 317 ARG cc_start: 0.7395 (ttt-90) cc_final: 0.7189 (ttt-90) REVERT: E 338 ILE cc_start: 0.7994 (mt) cc_final: 0.7622 (mm) REVERT: E 346 SER cc_start: 0.7608 (m) cc_final: 0.7345 (m) REVERT: E 356 ASP cc_start: 0.6629 (t0) cc_final: 0.6203 (t70) REVERT: E 360 ILE cc_start: 0.7816 (mt) cc_final: 0.7585 (mt) REVERT: E 364 MET cc_start: 0.6972 (mtm) cc_final: 0.6343 (mmm) REVERT: E 367 THR cc_start: 0.7913 (p) cc_final: 0.7639 (p) REVERT: E 369 GLN cc_start: 0.7887 (mp10) cc_final: 0.7452 (mp10) REVERT: E 372 LYS cc_start: 0.8340 (mtpt) cc_final: 0.8007 (mtpt) REVERT: E 389 GLU cc_start: 0.7908 (tt0) cc_final: 0.7283 (tt0) REVERT: E 418 LYS cc_start: 0.8113 (ttmm) cc_final: 0.7803 (ttmm) REVERT: E 422 LYS cc_start: 0.7707 (mmtp) cc_final: 0.7442 (mmtp) REVERT: E 427 LYS cc_start: 0.8069 (OUTLIER) cc_final: 0.7638 (tttp) REVERT: E 436 LEU cc_start: 0.7931 (mt) cc_final: 0.7702 (mt) REVERT: E 439 ASP cc_start: 0.6654 (p0) cc_final: 0.6419 (p0) REVERT: E 445 LYS cc_start: 0.7957 (mmtp) cc_final: 0.7509 (mmtp) REVERT: F 38 GLU cc_start: 0.7294 (mm-30) cc_final: 0.6911 (mm-30) REVERT: F 46 MET cc_start: 0.7046 (mmm) cc_final: 0.6508 (mmm) REVERT: F 60 LEU cc_start: 0.7747 (tp) cc_final: 0.7533 (tp) REVERT: F 61 GLU cc_start: 0.7107 (mm-30) cc_final: 0.6428 (mm-30) REVERT: F 88 MET cc_start: 0.7484 (mmp) cc_final: 0.7275 (mmp) REVERT: F 107 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6931 (mt-10) REVERT: F 113 MET cc_start: 0.6994 (ptp) cc_final: 0.6678 (ptm) REVERT: F 123 PHE cc_start: 0.7075 (m-10) cc_final: 0.6725 (m-80) REVERT: F 125 ARG cc_start: 0.6919 (mtm-85) cc_final: 0.6703 (ttm110) REVERT: F 144 GLU cc_start: 0.6905 (tt0) cc_final: 0.6554 (tt0) REVERT: F 147 ILE cc_start: 0.7707 (mt) cc_final: 0.7503 (mt) REVERT: F 167 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7110 (mt-10) REVERT: F 168 MET cc_start: 0.5416 (mtp) cc_final: 0.5072 (mtp) REVERT: F 183 THR cc_start: 0.8307 (m) cc_final: 0.8000 (p) REVERT: F 184 LYS cc_start: 0.8381 (mmtm) cc_final: 0.7979 (mmtm) REVERT: F 192 VAL cc_start: 0.7434 (m) cc_final: 0.6986 (p) REVERT: F 196 ASP cc_start: 0.6722 (t0) cc_final: 0.6495 (t0) REVERT: F 201 LYS cc_start: 0.7725 (tttp) cc_final: 0.7378 (tttp) REVERT: F 216 ASP cc_start: 0.6470 (m-30) cc_final: 0.6040 (m-30) REVERT: F 234 LYS cc_start: 0.7675 (mttt) cc_final: 0.7469 (mttt) REVERT: F 236 LYS cc_start: 0.7970 (mmtp) cc_final: 0.7632 (mmtp) REVERT: F 238 VAL cc_start: 0.8205 (t) cc_final: 0.7902 (m) REVERT: F 261 PHE cc_start: 0.7582 (m-80) cc_final: 0.7303 (m-80) REVERT: F 269 LYS cc_start: 0.7569 (mmtp) cc_final: 0.7345 (mmtp) REVERT: F 271 GLU cc_start: 0.7220 (mp0) cc_final: 0.6563 (mp0) REVERT: F 274 GLU cc_start: 0.7210 (mm-30) cc_final: 0.6953 (mm-30) REVERT: F 279 LYS cc_start: 0.7618 (tppp) cc_final: 0.7414 (tptm) REVERT: F 311 PHE cc_start: 0.7683 (t80) cc_final: 0.7350 (t80) REVERT: F 314 ARG cc_start: 0.7107 (mmt90) cc_final: 0.6433 (mmt90) REVERT: F 320 MET cc_start: 0.6942 (mmt) cc_final: 0.6683 (mmt) REVERT: F 326 MET cc_start: 0.8088 (mtt) cc_final: 0.7836 (mtt) REVERT: F 333 THR cc_start: 0.7985 (m) cc_final: 0.7366 (p) REVERT: F 341 GLN cc_start: 0.7882 (mm110) cc_final: 0.7204 (mm110) REVERT: F 353 ARG cc_start: 0.7177 (mtt-85) cc_final: 0.6907 (mtt180) REVERT: F 357 VAL cc_start: 0.7868 (t) cc_final: 0.7529 (p) REVERT: F 364 GLU cc_start: 0.7464 (tt0) cc_final: 0.7234 (tt0) REVERT: F 366 ASP cc_start: 0.7717 (m-30) cc_final: 0.7186 (m-30) REVERT: F 368 LYS cc_start: 0.8333 (ttmt) cc_final: 0.7698 (mtpp) REVERT: F 370 ILE cc_start: 0.7866 (mt) cc_final: 0.7597 (mm) REVERT: F 378 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7525 (mt-10) REVERT: F 381 GLU cc_start: 0.7164 (mm-30) cc_final: 0.6832 (mm-30) REVERT: F 389 VAL cc_start: 0.8036 (t) cc_final: 0.7816 (p) REVERT: F 396 GLU cc_start: 0.7024 (mt-10) cc_final: 0.6586 (mt-10) REVERT: F 404 GLN cc_start: 0.7814 (mt0) cc_final: 0.7470 (mt0) REVERT: F 414 ARG cc_start: 0.7769 (mtm180) cc_final: 0.7451 (mtm180) REVERT: F 415 LYS cc_start: 0.8500 (tptt) cc_final: 0.8277 (tptt) REVERT: F 427 LYS cc_start: 0.7825 (mmtt) cc_final: 0.7468 (mmtt) REVERT: F 431 SER cc_start: 0.7915 (m) cc_final: 0.7539 (p) REVERT: G 15 ILE cc_start: 0.8193 (mt) cc_final: 0.7954 (mm) REVERT: G 26 LEU cc_start: 0.8356 (mt) cc_final: 0.7919 (mt) REVERT: G 33 LYS cc_start: 0.7717 (mtmt) cc_final: 0.7098 (mtmt) REVERT: G 40 VAL cc_start: 0.8223 (t) cc_final: 0.7879 (m) REVERT: G 54 GLU cc_start: 0.7536 (mm-30) cc_final: 0.7199 (mm-30) REVERT: G 90 LYS cc_start: 0.8546 (tptm) cc_final: 0.8150 (tptm) REVERT: G 97 VAL cc_start: 0.7838 (m) cc_final: 0.7536 (p) REVERT: G 107 LYS cc_start: 0.7505 (pttt) cc_final: 0.7189 (ptpt) REVERT: G 108 LYS cc_start: 0.7672 (mtmt) cc_final: 0.7147 (mtmt) REVERT: G 112 LEU cc_start: 0.7809 (mt) cc_final: 0.7549 (mt) REVERT: G 114 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7189 (mt-10) REVERT: G 117 ARG cc_start: 0.8036 (mmm160) cc_final: 0.7570 (mmm-85) REVERT: G 193 ILE cc_start: 0.7583 (mt) cc_final: 0.7113 (tp) REVERT: G 212 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7554 (mm-30) REVERT: G 251 GLN cc_start: 0.6655 (mt0) cc_final: 0.6300 (mt0) REVERT: G 254 GLN cc_start: 0.7178 (mm-40) cc_final: 0.6729 (mm-40) REVERT: G 259 MET cc_start: 0.7180 (mmp) cc_final: 0.6368 (mmt) REVERT: G 260 MET cc_start: 0.7555 (mmt) cc_final: 0.7147 (mmt) REVERT: G 264 MET cc_start: 0.6693 (mmm) cc_final: 0.6322 (mmm) REVERT: G 283 VAL cc_start: 0.8049 (t) cc_final: 0.7750 (m) REVERT: G 293 GLU cc_start: 0.7057 (tt0) cc_final: 0.6812 (tt0) REVERT: G 298 VAL cc_start: 0.7960 (OUTLIER) cc_final: 0.7648 (m) REVERT: G 317 ARG cc_start: 0.6805 (ttt-90) cc_final: 0.6472 (ttt-90) REVERT: G 322 SER cc_start: 0.8288 (p) cc_final: 0.7700 (t) REVERT: G 356 ASP cc_start: 0.7062 (t0) cc_final: 0.6385 (t70) REVERT: G 359 MET cc_start: 0.6701 (mtm) cc_final: 0.6139 (mtm) REVERT: G 372 LYS cc_start: 0.8450 (ttmt) cc_final: 0.7961 (ttmt) REVERT: G 374 ILE cc_start: 0.7819 (mt) cc_final: 0.7516 (tt) REVERT: G 376 LYS cc_start: 0.8350 (tptp) cc_final: 0.7750 (tptp) REVERT: G 384 ILE cc_start: 0.8117 (mt) cc_final: 0.7904 (mm) REVERT: G 392 ASN cc_start: 0.8360 (m-40) cc_final: 0.7983 (m-40) REVERT: G 393 HIS cc_start: 0.8311 (t-170) cc_final: 0.8076 (t70) REVERT: G 396 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7379 (mt-10) REVERT: G 407 VAL cc_start: 0.8335 (m) cc_final: 0.8008 (p) REVERT: G 415 LEU cc_start: 0.7950 (mt) cc_final: 0.7683 (mt) REVERT: G 427 LYS cc_start: 0.7650 (tttp) cc_final: 0.7129 (tttp) REVERT: G 431 GLU cc_start: 0.7527 (mt-10) cc_final: 0.6988 (mt-10) REVERT: G 435 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6715 (mt-10) REVERT: G 445 LYS cc_start: 0.7096 (mttm) cc_final: 0.6699 (mttm) REVERT: H 18 ARG cc_start: 0.6718 (mtp85) cc_final: 0.6456 (mtp85) REVERT: H 37 LEU cc_start: 0.7894 (mt) cc_final: 0.6848 (tt) REVERT: H 40 ARG cc_start: 0.7378 (mtm-85) cc_final: 0.6943 (mtt90) REVERT: H 83 LYS cc_start: 0.7940 (mtmm) cc_final: 0.7636 (mtmm) REVERT: H 101 THR cc_start: 0.7603 (m) cc_final: 0.7154 (t) REVERT: H 115 LYS cc_start: 0.7679 (mtmm) cc_final: 0.7366 (mtmm) REVERT: H 119 LEU cc_start: 0.7310 (mt) cc_final: 0.7009 (mp) REVERT: H 121 GLN cc_start: 0.7781 (mt0) cc_final: 0.7461 (mt0) REVERT: H 125 ARG cc_start: 0.7570 (mtm-85) cc_final: 0.7121 (ttp-110) REVERT: H 133 GLU cc_start: 0.7366 (tt0) cc_final: 0.7130 (tt0) REVERT: H 135 THR cc_start: 0.8226 (m) cc_final: 0.7918 (m) REVERT: H 136 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7142 (mt-10) REVERT: H 178 MET cc_start: 0.7596 (tpp) cc_final: 0.6490 (tpp) REVERT: H 182 LEU cc_start: 0.8167 (mt) cc_final: 0.7461 (mt) REVERT: H 184 LYS cc_start: 0.8354 (ttpt) cc_final: 0.8031 (ttpt) REVERT: H 186 LYS cc_start: 0.7980 (ttpt) cc_final: 0.7636 (ttpt) REVERT: H 194 THR cc_start: 0.7830 (t) cc_final: 0.7539 (p) REVERT: H 203 SER cc_start: 0.7653 (OUTLIER) cc_final: 0.7419 (p) REVERT: H 220 SER cc_start: 0.7604 (p) cc_final: 0.7249 (t) REVERT: H 235 ARG cc_start: 0.7159 (mtt180) cc_final: 0.6557 (mtt180) REVERT: H 236 LYS cc_start: 0.7412 (ttmt) cc_final: 0.7123 (ptmt) REVERT: H 238 VAL cc_start: 0.7697 (t) cc_final: 0.7313 (m) REVERT: H 241 THR cc_start: 0.7792 (m) cc_final: 0.7566 (t) REVERT: H 251 ASN cc_start: 0.8150 (m-40) cc_final: 0.7861 (m-40) REVERT: H 274 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7231 (mt-10) REVERT: H 280 VAL cc_start: 0.8063 (t) cc_final: 0.7837 (p) REVERT: H 285 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7305 (mt-10) REVERT: H 286 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7424 (mt-10) REVERT: H 300 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6888 (mt-10) REVERT: H 310 SER cc_start: 0.7804 (m) cc_final: 0.7585 (t) REVERT: H 313 ASN cc_start: 0.7267 (m-40) cc_final: 0.7048 (m-40) REVERT: H 317 GLU cc_start: 0.7544 (mt-10) cc_final: 0.7270 (mt-10) REVERT: H 319 ASP cc_start: 0.7181 (p0) cc_final: 0.6814 (p0) REVERT: H 320 MET cc_start: 0.6746 (mmm) cc_final: 0.6471 (mmm) REVERT: H 332 ILE cc_start: 0.7811 (mt) cc_final: 0.7600 (mt) REVERT: H 336 ARG cc_start: 0.7301 (mtp180) cc_final: 0.6993 (mtp85) REVERT: H 341 GLN cc_start: 0.6997 (mm-40) cc_final: 0.6372 (mm-40) REVERT: H 342 SER cc_start: 0.7287 (m) cc_final: 0.6610 (p) REVERT: H 346 ILE cc_start: 0.7434 (mt) cc_final: 0.6977 (mt) REVERT: H 350 LEU cc_start: 0.7853 (tp) cc_final: 0.7639 (tp) REVERT: H 359 THR cc_start: 0.7103 (p) cc_final: 0.6901 (p) REVERT: H 381 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7092 (mm-30) REVERT: H 385 ASP cc_start: 0.7748 (m-30) cc_final: 0.7531 (m-30) REVERT: H 396 GLU cc_start: 0.7179 (mt-10) cc_final: 0.6970 (tt0) REVERT: H 410 SER cc_start: 0.8049 (t) cc_final: 0.7682 (p) REVERT: H 414 ARG cc_start: 0.7614 (ttp-110) cc_final: 0.7347 (ttp-110) REVERT: H 437 SER cc_start: 0.7114 (m) cc_final: 0.6736 (p) REVERT: H 441 GLN cc_start: 0.8248 (mt0) cc_final: 0.7978 (mt0) REVERT: H 444 LYS cc_start: 0.8159 (mttp) cc_final: 0.7672 (mttp) REVERT: I 14 ARG cc_start: 0.7087 (mtp180) cc_final: 0.6537 (mtp180) REVERT: I 24 LEU cc_start: 0.7535 (mt) cc_final: 0.7201 (mt) REVERT: I 47 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7577 (mt-10) REVERT: I 49 CYS cc_start: 0.8435 (m) cc_final: 0.7996 (m) REVERT: I 55 LEU cc_start: 0.7712 (tp) cc_final: 0.7511 (tt) REVERT: I 68 LEU cc_start: 0.7949 (mt) cc_final: 0.7541 (mp) REVERT: I 76 LYS cc_start: 0.6935 (mtmm) cc_final: 0.6588 (mtmm) REVERT: I 101 VAL cc_start: 0.7444 (m) cc_final: 0.6979 (p) REVERT: I 118 ARG cc_start: 0.6888 (mtt90) cc_final: 0.6626 (mtt90) REVERT: I 123 ARG cc_start: 0.7419 (ttm110) cc_final: 0.6729 (tpp80) REVERT: I 124 ILE cc_start: 0.7950 (mt) cc_final: 0.7300 (tt) REVERT: I 125 LYS cc_start: 0.7889 (ttpp) cc_final: 0.7548 (ttpt) REVERT: I 126 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7163 (tt0) REVERT: I 138 LEU cc_start: 0.8072 (tp) cc_final: 0.7852 (tp) REVERT: I 162 LYS cc_start: 0.7860 (ttmt) cc_final: 0.7538 (ttmt) REVERT: I 171 LYS cc_start: 0.8289 (ttmt) cc_final: 0.8008 (ttmt) REVERT: I 216 GLU cc_start: 0.6887 (tt0) cc_final: 0.6674 (tt0) REVERT: I 232 LYS cc_start: 0.7786 (tttp) cc_final: 0.7455 (tttp) REVERT: I 233 GLU cc_start: 0.7126 (tt0) cc_final: 0.6806 (tt0) REVERT: I 238 VAL cc_start: 0.7381 (m) cc_final: 0.7131 (t) REVERT: I 260 MET cc_start: 0.7590 (mtp) cc_final: 0.7015 (mtp) REVERT: I 274 LYS cc_start: 0.7979 (tptt) cc_final: 0.7554 (tptt) REVERT: I 281 LYS cc_start: 0.8282 (mttt) cc_final: 0.8035 (mttt) REVERT: I 285 LYS cc_start: 0.8270 (tttp) cc_final: 0.7964 (tttp) REVERT: I 299 LEU cc_start: 0.7624 (tp) cc_final: 0.7290 (tt) REVERT: I 310 GLU cc_start: 0.7079 (mt-10) cc_final: 0.6481 (mt-10) REVERT: I 319 LEU cc_start: 0.7715 (mt) cc_final: 0.7426 (mt) REVERT: I 320 GLU cc_start: 0.7079 (mt-10) cc_final: 0.6854 (mt-10) REVERT: I 326 ILE cc_start: 0.8044 (mm) cc_final: 0.7810 (mp) REVERT: I 333 ARG cc_start: 0.7269 (mmt-90) cc_final: 0.6942 (mmt-90) REVERT: I 352 LEU cc_start: 0.7873 (mt) cc_final: 0.7655 (mm) REVERT: I 359 MET cc_start: 0.6831 (mtm) cc_final: 0.6544 (mtm) REVERT: I 370 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6706 (mt-10) REVERT: I 372 LYS cc_start: 0.7825 (OUTLIER) cc_final: 0.7536 (tppt) REVERT: I 374 ILE cc_start: 0.7372 (mt) cc_final: 0.7118 (mt) REVERT: I 396 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7181 (mt-10) REVERT: I 397 ILE cc_start: 0.7826 (mt) cc_final: 0.7513 (mm) REVERT: I 435 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7298 (mm-30) REVERT: J 22 ILE cc_start: 0.7527 (mt) cc_final: 0.7265 (mm) REVERT: J 38 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6788 (mm-30) REVERT: J 46 MET cc_start: 0.6633 (mmt) cc_final: 0.5723 (mmt) REVERT: J 53 ARG cc_start: 0.7884 (mtp180) cc_final: 0.7632 (mtp180) REVERT: J 61 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7441 (mm-30) REVERT: J 62 MET cc_start: 0.8047 (ttt) cc_final: 0.7791 (ttt) REVERT: J 83 LYS cc_start: 0.6539 (mtmm) cc_final: 0.5866 (mtmm) REVERT: J 98 THR cc_start: 0.7790 (m) cc_final: 0.7517 (p) REVERT: J 129 VAL cc_start: 0.7381 (OUTLIER) cc_final: 0.6835 (m) REVERT: J 130 ARG cc_start: 0.7281 (ttm170) cc_final: 0.6714 (ttm170) REVERT: J 131 ILE cc_start: 0.7460 (mt) cc_final: 0.7227 (mp) REVERT: J 138 ILE cc_start: 0.7162 (mt) cc_final: 0.6620 (tp) REVERT: J 168 MET cc_start: 0.6596 (tmm) cc_final: 0.6361 (tmm) REVERT: J 169 GLU cc_start: 0.7000 (tt0) cc_final: 0.6708 (tt0) REVERT: J 182 LEU cc_start: 0.8003 (mt) cc_final: 0.7799 (mt) REVERT: J 236 LYS cc_start: 0.7830 (mtpt) cc_final: 0.7494 (mtpt) REVERT: J 241 THR cc_start: 0.7914 (m) cc_final: 0.7522 (p) REVERT: J 244 LEU cc_start: 0.7964 (mt) cc_final: 0.7574 (mt) REVERT: J 248 ASP cc_start: 0.7654 (m-30) cc_final: 0.7252 (m-30) REVERT: J 253 ARG cc_start: 0.7257 (ptt-90) cc_final: 0.7009 (ptt-90) REVERT: J 273 ARG cc_start: 0.7567 (mtt180) cc_final: 0.7100 (mtt90) REVERT: J 284 ARG cc_start: 0.7589 (ttp80) cc_final: 0.7128 (ttp80) REVERT: J 300 GLU cc_start: 0.6722 (mp0) cc_final: 0.5768 (mp0) REVERT: J 303 MET cc_start: 0.7650 (mmp) cc_final: 0.6134 (mmm) REVERT: J 306 ILE cc_start: 0.7941 (mm) cc_final: 0.7732 (mm) REVERT: J 307 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7420 (mt-10) REVERT: J 328 THR cc_start: 0.7444 (t) cc_final: 0.7186 (m) REVERT: J 335 ILE cc_start: 0.7912 (mt) cc_final: 0.7591 (mp) REVERT: J 336 ARG cc_start: 0.7194 (mtp180) cc_final: 0.5505 (mtp180) REVERT: J 339 SER cc_start: 0.8286 (p) cc_final: 0.8051 (m) REVERT: J 340 TYR cc_start: 0.6865 (m-80) cc_final: 0.6170 (m-80) REVERT: J 356 ILE cc_start: 0.7471 (mt) cc_final: 0.7149 (mm) REVERT: J 374 ARG cc_start: 0.7565 (mmm160) cc_final: 0.6876 (mmm160) REVERT: J 382 MET cc_start: 0.6953 (mtt) cc_final: 0.6461 (mtt) REVERT: J 391 THR cc_start: 0.8269 (m) cc_final: 0.7835 (p) REVERT: J 416 ARG cc_start: 0.7223 (ptt90) cc_final: 0.6596 (tmm-80) REVERT: J 425 ASP cc_start: 0.7598 (m-30) cc_final: 0.7370 (m-30) REVERT: J 438 ARG cc_start: 0.7573 (mtm180) cc_final: 0.7361 (mtm-85) REVERT: J 451 LEU cc_start: 0.7782 (mp) cc_final: 0.7424 (mp) REVERT: Q 55 LEU cc_start: 0.8418 (mt) cc_final: 0.8177 (mt) REVERT: Q 63 LEU cc_start: 0.8528 (mt) cc_final: 0.8308 (mt) REVERT: Q 90 ASP cc_start: 0.7972 (t0) cc_final: 0.7753 (t0) REVERT: R 59 MET cc_start: 0.7736 (tpp) cc_final: 0.7500 (tpp) REVERT: R 73 ILE cc_start: 0.8791 (mt) cc_final: 0.8433 (tp) REVERT: R 80 LEU cc_start: 0.9122 (mt) cc_final: 0.8632 (mt) REVERT: R 82 HIS cc_start: 0.8185 (t70) cc_final: 0.7705 (t70) REVERT: S 42 ARG cc_start: 0.6840 (mtp85) cc_final: 0.6476 (mtp85) REVERT: S 50 TYR cc_start: 0.6755 (t80) cc_final: 0.6487 (t80) REVERT: S 92 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7623 (mm-30) REVERT: T 57 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8445 (mmmt) REVERT: T 59 MET cc_start: 0.7155 (tpp) cc_final: 0.6718 (tpp) REVERT: T 62 MET cc_start: 0.7937 (mmm) cc_final: 0.7702 (mmm) REVERT: T 69 VAL cc_start: 0.8862 (t) cc_final: 0.8661 (p) REVERT: U 90 MET cc_start: 0.6800 (mmm) cc_final: 0.6186 (mmm) REVERT: U 93 GLN cc_start: 0.6853 (tt0) cc_final: 0.6039 (tp40) REVERT: U 116 ARG cc_start: 0.7668 (mtm110) cc_final: 0.7453 (mtm110) REVERT: U 119 ILE cc_start: 0.6499 (OUTLIER) cc_final: 0.5644 (tp) REVERT: U 125 GLN cc_start: 0.8146 (mt0) cc_final: 0.7394 (mm-40) REVERT: U 129 ARG cc_start: 0.8121 (tpt90) cc_final: 0.7890 (tpt90) REVERT: V 50 ILE cc_start: 0.7385 (mm) cc_final: 0.7111 (mm) REVERT: V 53 GLU cc_start: 0.8293 (tp30) cc_final: 0.7522 (tm-30) REVERT: V 88 TYR cc_start: 0.8169 (m-10) cc_final: 0.7688 (m-10) REVERT: V 93 GLN cc_start: 0.8199 (mt0) cc_final: 0.7941 (mt0) REVERT: W 41 TYR cc_start: 0.6418 (m-80) cc_final: 0.6184 (m-80) REVERT: W 72 ARG cc_start: 0.7813 (mtt180) cc_final: 0.7018 (ptt-90) REVERT: W 96 SER cc_start: 0.8463 (m) cc_final: 0.8192 (p) REVERT: X 53 GLU cc_start: 0.8030 (tp30) cc_final: 0.7663 (tt0) REVERT: X 62 LEU cc_start: 0.8070 (mt) cc_final: 0.7775 (tt) REVERT: X 67 ARG cc_start: 0.7673 (ttm110) cc_final: 0.7407 (ttm110) outliers start: 84 outliers final: 51 residues processed: 1621 average time/residue: 0.3042 time to fit residues: 773.4390 Evaluate side-chains 1579 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 1518 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 808 SER Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 2058 GLU Chi-restraints excluded: chain A residue 2063 LEU Chi-restraints excluded: chain A residue 2080 THR Chi-restraints excluded: chain C residue 94 ILE Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 108 SER Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 390 CYS Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 130 VAL Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 336 CYS Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 344 ILE Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain G residue 29 SER Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 298 VAL Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain H residue 108 ILE Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain U residue 119 ILE Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 60 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 251 optimal weight: 3.9990 chunk 126 optimal weight: 3.9990 chunk 456 optimal weight: 0.7980 chunk 308 optimal weight: 0.1980 chunk 291 optimal weight: 1.9990 chunk 100 optimal weight: 0.9990 chunk 99 optimal weight: 2.9990 chunk 44 optimal weight: 4.9990 chunk 50 optimal weight: 1.9990 chunk 230 optimal weight: 20.0000 chunk 431 optimal weight: 4.9990 overall best weight: 1.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 750 ASN A 967 HIS A1964 GLN ** A2097 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2175 ASN C 43 ASN ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 156 HIS ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 194 HIS C 272 ASN C 312 HIS E 241 HIS G 18 HIS ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 369 GLN G 380 GLN H 49 GLN H 344 HIS I 247 ASN I 380 GLN ** J 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 245 HIS R 84 ASN ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 27 GLN V 93 GLN W 55 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4100 r_free = 0.4100 target = 0.163722 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3762 r_free = 0.3762 target = 0.139056 restraints weight = 86274.957| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3817 r_free = 0.3817 target = 0.143208 restraints weight = 42748.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.145853 restraints weight = 24994.825| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.147416 restraints weight = 16442.123| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3887 r_free = 0.3887 target = 0.148604 restraints weight = 12156.323| |-----------------------------------------------------------------------------| r_work (final): 0.3877 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6718 moved from start: 0.3055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 45655 Z= 0.180 Angle : 0.594 10.534 63116 Z= 0.322 Chirality : 0.042 0.268 7191 Planarity : 0.005 0.080 6880 Dihedral : 23.050 166.864 8907 Min Nonbonded Distance : 1.836 Molprobity Statistics. All-atom Clashscore : 9.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 2.21 % Allowed : 14.29 % Favored : 83.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.05 (0.12), residues: 4636 helix: 1.31 (0.11), residues: 2293 sheet: 0.14 (0.20), residues: 663 loop : 0.25 (0.15), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG A 828 TYR 0.035 0.002 TYR R 83 PHE 0.022 0.002 PHE A1948 TRP 0.029 0.003 TRP A 689 HIS 0.008 0.001 HIS J 245 Details of bonding type rmsd covalent geometry : bond 0.00373 (45647) covalent geometry : angle 0.59177 (63107) hydrogen bonds : bond 0.04456 ( 2220) hydrogen bonds : angle 4.19466 ( 6022) metal coordination : bond 0.01508 ( 8) metal coordination : angle 4.45751 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1628 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1539 time to evaluate : 1.578 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8902 (pt) cc_final: 0.8559 (mm) REVERT: A 635 LYS cc_start: 0.8490 (tppt) cc_final: 0.8223 (mppt) REVERT: A 651 ILE cc_start: 0.8321 (mm) cc_final: 0.8042 (mm) REVERT: A 674 VAL cc_start: 0.8362 (t) cc_final: 0.6928 (m) REVERT: A 685 GLU cc_start: 0.7482 (mm-30) cc_final: 0.6449 (mm-30) REVERT: A 788 LEU cc_start: 0.8521 (mp) cc_final: 0.8276 (tp) REVERT: A 790 HIS cc_start: 0.7487 (t70) cc_final: 0.7224 (t70) REVERT: A 816 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7299 (mt-10) REVERT: A 864 ARG cc_start: 0.7934 (mtp85) cc_final: 0.7552 (mtp180) REVERT: A 869 TYR cc_start: 0.7779 (t80) cc_final: 0.7394 (t80) REVERT: A 896 GLN cc_start: 0.7706 (mm-40) cc_final: 0.7242 (mm-40) REVERT: A 923 PHE cc_start: 0.7457 (t80) cc_final: 0.7112 (t80) REVERT: A 928 LEU cc_start: 0.8059 (tp) cc_final: 0.7815 (tp) REVERT: A 943 MET cc_start: 0.6153 (mmp) cc_final: 0.5937 (mmp) REVERT: A 945 ARG cc_start: 0.7561 (ptp-110) cc_final: 0.7257 (ptp-110) REVERT: A 1894 LYS cc_start: 0.7864 (ptpp) cc_final: 0.7394 (ptpp) REVERT: A 1895 ARG cc_start: 0.7395 (ttp-170) cc_final: 0.6912 (ttp-170) REVERT: A 1899 GLU cc_start: 0.7406 (mt-10) cc_final: 0.6992 (mt-10) REVERT: A 1903 ARG cc_start: 0.7798 (ttp80) cc_final: 0.7563 (ttp80) REVERT: A 1905 PHE cc_start: 0.7898 (t80) cc_final: 0.7249 (t80) REVERT: A 1908 SER cc_start: 0.7770 (m) cc_final: 0.7549 (p) REVERT: A 1909 GLU cc_start: 0.7180 (mt-10) cc_final: 0.6321 (mt-10) REVERT: A 1921 GLU cc_start: 0.7573 (mp0) cc_final: 0.7076 (mp0) REVERT: A 1948 PHE cc_start: 0.8247 (t80) cc_final: 0.7946 (t80) REVERT: A 1949 TRP cc_start: 0.8270 (m100) cc_final: 0.7913 (m100) REVERT: A 1951 TYR cc_start: 0.7351 (m-80) cc_final: 0.6789 (m-80) REVERT: A 1953 GLU cc_start: 0.7359 (mm-30) cc_final: 0.6963 (mm-30) REVERT: A 1974 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7139 (mm-30) REVERT: A 2001 PRO cc_start: 0.7977 (Cg_exo) cc_final: 0.7675 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7535 (mt0) cc_final: 0.7153 (mm-40) REVERT: A 2073 ASP cc_start: 0.7803 (m-30) cc_final: 0.7278 (m-30) REVERT: A 2076 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7225 (mt-10) REVERT: A 2101 LEU cc_start: 0.8564 (mt) cc_final: 0.8324 (mt) REVERT: A 2134 VAL cc_start: 0.8386 (t) cc_final: 0.8128 (m) REVERT: A 2143 THR cc_start: 0.8058 (m) cc_final: 0.7857 (p) REVERT: A 2147 GLN cc_start: 0.8150 (mt0) cc_final: 0.7926 (mt0) REVERT: A 2160 ASP cc_start: 0.6767 (m-30) cc_final: 0.6343 (t0) REVERT: A 2164 TYR cc_start: 0.8086 (m-80) cc_final: 0.7490 (m-80) REVERT: A 2173 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7574 (mt-10) REVERT: A 2178 LYS cc_start: 0.8723 (ttmt) cc_final: 0.8508 (tttm) REVERT: B 183 ASN cc_start: 0.7076 (m-40) cc_final: 0.6540 (m-40) REVERT: B 194 GLU cc_start: 0.7949 (tp30) cc_final: 0.7242 (tp30) REVERT: C 7 ASP cc_start: 0.7753 (t0) cc_final: 0.7524 (t0) REVERT: C 23 SER cc_start: 0.8081 (m) cc_final: 0.7466 (p) REVERT: C 31 ARG cc_start: 0.7273 (mtt180) cc_final: 0.6683 (tpp80) REVERT: C 38 LYS cc_start: 0.7462 (ttmm) cc_final: 0.7163 (ttmm) REVERT: C 41 THR cc_start: 0.6388 (m) cc_final: 0.6103 (t) REVERT: C 60 PHE cc_start: 0.8059 (m-80) cc_final: 0.7750 (m-80) REVERT: C 71 GLN cc_start: 0.8220 (tp-100) cc_final: 0.7952 (tp-100) REVERT: C 75 TRP cc_start: 0.7519 (m-10) cc_final: 0.7201 (m-10) REVERT: C 83 MET cc_start: 0.6272 (mmp) cc_final: 0.6037 (mmt) REVERT: C 158 VAL cc_start: 0.8674 (t) cc_final: 0.8323 (t) REVERT: C 165 LYS cc_start: 0.8433 (ttpp) cc_final: 0.8119 (ttpt) REVERT: C 170 ILE cc_start: 0.8293 (mt) cc_final: 0.7934 (mm) REVERT: C 174 ASN cc_start: 0.7884 (m-40) cc_final: 0.7350 (m-40) REVERT: C 181 THR cc_start: 0.8308 (m) cc_final: 0.8019 (t) REVERT: C 187 ILE cc_start: 0.8280 (mt) cc_final: 0.7557 (mm) REVERT: C 198 GLU cc_start: 0.7895 (mt-10) cc_final: 0.7394 (mt-10) REVERT: C 220 MET cc_start: 0.7531 (mmt) cc_final: 0.7015 (tpp) REVERT: C 224 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.8328 (tmtt) REVERT: C 241 PHE cc_start: 0.7946 (m-80) cc_final: 0.7481 (m-80) REVERT: C 274 ARG cc_start: 0.7986 (mmm160) cc_final: 0.7511 (mmm-85) REVERT: C 279 GLU cc_start: 0.7744 (tp30) cc_final: 0.7523 (tp30) REVERT: C 281 LEU cc_start: 0.8355 (mt) cc_final: 0.8015 (mt) REVERT: C 283 ASN cc_start: 0.7978 (m-40) cc_final: 0.7332 (m-40) REVERT: C 291 GLU cc_start: 0.7131 (mt-10) cc_final: 0.6696 (mt-10) REVERT: C 310 GLN cc_start: 0.8385 (mt0) cc_final: 0.8019 (mt0) REVERT: C 332 ARG cc_start: 0.7697 (tpt-90) cc_final: 0.7322 (tpt-90) REVERT: C 350 VAL cc_start: 0.8290 (t) cc_final: 0.7898 (m) REVERT: D 25 GLN cc_start: 0.8141 (tp40) cc_final: 0.7460 (tp40) REVERT: D 36 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7278 (mm-30) REVERT: D 37 ASN cc_start: 0.7623 (m-40) cc_final: 0.7037 (m-40) REVERT: D 85 GLN cc_start: 0.7647 (mp10) cc_final: 0.7338 (mp10) REVERT: D 90 GLU cc_start: 0.7313 (tm-30) cc_final: 0.6974 (tm-30) REVERT: D 134 ARG cc_start: 0.7333 (mmm160) cc_final: 0.7126 (mmm160) REVERT: E 19 SER cc_start: 0.7660 (m) cc_final: 0.7447 (p) REVERT: E 21 VAL cc_start: 0.7726 (t) cc_final: 0.7307 (p) REVERT: E 22 LYS cc_start: 0.7482 (mmtp) cc_final: 0.7048 (mmtp) REVERT: E 39 LEU cc_start: 0.7209 (mp) cc_final: 0.6968 (mp) REVERT: E 43 GLU cc_start: 0.6507 (mp0) cc_final: 0.6291 (mp0) REVERT: E 61 MET cc_start: 0.7258 (mmm) cc_final: 0.6773 (mmm) REVERT: E 68 LEU cc_start: 0.7760 (mt) cc_final: 0.7527 (mm) REVERT: E 85 GLN cc_start: 0.7534 (mm-40) cc_final: 0.7197 (mm-40) REVERT: E 86 GLU cc_start: 0.7503 (mm-30) cc_final: 0.7077 (mm-30) REVERT: E 101 VAL cc_start: 0.8351 (m) cc_final: 0.7930 (p) REVERT: E 108 LYS cc_start: 0.7482 (mtmt) cc_final: 0.7099 (mtmt) REVERT: E 128 LYS cc_start: 0.8272 (mmtt) cc_final: 0.7820 (mmtt) REVERT: E 129 GLU cc_start: 0.7226 (mt-10) cc_final: 0.6914 (mt-10) REVERT: E 137 GLU cc_start: 0.6915 (tt0) cc_final: 0.6707 (tt0) REVERT: E 186 GLU cc_start: 0.6804 (mt-10) cc_final: 0.6552 (mt-10) REVERT: E 203 GLN cc_start: 0.7153 (mt0) cc_final: 0.6936 (mm-40) REVERT: E 245 VAL cc_start: 0.8042 (t) cc_final: 0.7813 (m) REVERT: E 260 MET cc_start: 0.7415 (mmm) cc_final: 0.7194 (mmm) REVERT: E 268 LYS cc_start: 0.8080 (mttt) cc_final: 0.7868 (mttt) REVERT: E 274 LYS cc_start: 0.8423 (tttt) cc_final: 0.7788 (tttt) REVERT: E 278 GLU cc_start: 0.7369 (mm-30) cc_final: 0.7131 (mm-30) REVERT: E 284 ASN cc_start: 0.7705 (m-40) cc_final: 0.7090 (m-40) REVERT: E 285 LYS cc_start: 0.7712 (ttmm) cc_final: 0.7305 (ttmm) REVERT: E 288 ASP cc_start: 0.7257 (m-30) cc_final: 0.6846 (m-30) REVERT: E 295 VAL cc_start: 0.7749 (OUTLIER) cc_final: 0.7294 (p) REVERT: E 317 ARG cc_start: 0.7302 (ttt-90) cc_final: 0.7008 (ttt180) REVERT: E 353 ASP cc_start: 0.7361 (OUTLIER) cc_final: 0.6900 (t0) REVERT: E 356 ASP cc_start: 0.6618 (t0) cc_final: 0.6194 (t70) REVERT: E 360 ILE cc_start: 0.7865 (mt) cc_final: 0.7608 (mt) REVERT: E 364 MET cc_start: 0.6998 (mtm) cc_final: 0.6322 (mmm) REVERT: E 367 THR cc_start: 0.7909 (p) cc_final: 0.7277 (t) REVERT: E 369 GLN cc_start: 0.7876 (mp10) cc_final: 0.7048 (mp10) REVERT: E 371 MET cc_start: 0.7530 (mtt) cc_final: 0.7238 (mtt) REVERT: E 372 LYS cc_start: 0.8306 (mtpt) cc_final: 0.7960 (mtpt) REVERT: E 389 GLU cc_start: 0.7882 (tt0) cc_final: 0.7225 (tt0) REVERT: E 418 LYS cc_start: 0.8150 (ttmm) cc_final: 0.7937 (ttmm) REVERT: E 422 LYS cc_start: 0.7662 (mmtp) cc_final: 0.7420 (mmtp) REVERT: E 427 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7526 (tttp) REVERT: E 445 LYS cc_start: 0.7948 (mmtp) cc_final: 0.7444 (mmtp) REVERT: F 38 GLU cc_start: 0.7375 (mm-30) cc_final: 0.6945 (mm-30) REVERT: F 46 MET cc_start: 0.6933 (mmm) cc_final: 0.6516 (mmm) REVERT: F 61 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6427 (mm-30) REVERT: F 88 MET cc_start: 0.7442 (mmp) cc_final: 0.7232 (mmp) REVERT: F 92 GLN cc_start: 0.7829 (mm110) cc_final: 0.7461 (mm110) REVERT: F 99 PRO cc_start: 0.8216 (Cg_exo) cc_final: 0.7968 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7359 (mt-10) cc_final: 0.6990 (mt-10) REVERT: F 113 MET cc_start: 0.6966 (ptp) cc_final: 0.6644 (ptm) REVERT: F 115 LYS cc_start: 0.7362 (mtmt) cc_final: 0.6918 (mtmt) REVERT: F 144 GLU cc_start: 0.6995 (tt0) cc_final: 0.6584 (tt0) REVERT: F 147 ILE cc_start: 0.7771 (mt) cc_final: 0.7523 (mt) REVERT: F 167 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7153 (mt-10) REVERT: F 168 MET cc_start: 0.5469 (mtp) cc_final: 0.5245 (mtp) REVERT: F 183 THR cc_start: 0.8268 (m) cc_final: 0.7847 (p) REVERT: F 184 LYS cc_start: 0.8321 (mmtm) cc_final: 0.7671 (mmtm) REVERT: F 201 LYS cc_start: 0.7744 (tttp) cc_final: 0.7372 (tttp) REVERT: F 234 LYS cc_start: 0.7765 (mttt) cc_final: 0.7486 (mttt) REVERT: F 236 LYS cc_start: 0.7968 (mmtp) cc_final: 0.7677 (mmtp) REVERT: F 238 VAL cc_start: 0.8185 (t) cc_final: 0.7968 (m) REVERT: F 253 ARG cc_start: 0.6854 (ptp90) cc_final: 0.6082 (ptp90) REVERT: F 261 PHE cc_start: 0.7538 (m-80) cc_final: 0.7250 (m-80) REVERT: F 269 LYS cc_start: 0.7556 (mmtp) cc_final: 0.7341 (mmtp) REVERT: F 271 GLU cc_start: 0.7113 (mp0) cc_final: 0.6482 (mp0) REVERT: F 274 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6960 (mm-30) REVERT: F 314 ARG cc_start: 0.7235 (mmt90) cc_final: 0.6267 (mmt90) REVERT: F 320 MET cc_start: 0.6881 (mmt) cc_final: 0.6559 (mmt) REVERT: F 326 MET cc_start: 0.8095 (mtt) cc_final: 0.7705 (mtm) REVERT: F 328 THR cc_start: 0.7477 (t) cc_final: 0.6694 (p) REVERT: F 333 THR cc_start: 0.7934 (m) cc_final: 0.7454 (p) REVERT: F 336 ARG cc_start: 0.7846 (mtp85) cc_final: 0.7632 (mtp85) REVERT: F 341 GLN cc_start: 0.7918 (mm110) cc_final: 0.7265 (mm110) REVERT: F 342 SER cc_start: 0.7944 (t) cc_final: 0.7362 (p) REVERT: F 357 VAL cc_start: 0.7861 (t) cc_final: 0.7535 (p) REVERT: F 364 GLU cc_start: 0.7382 (tt0) cc_final: 0.7136 (tt0) REVERT: F 366 ASP cc_start: 0.7609 (m-30) cc_final: 0.7155 (m-30) REVERT: F 368 LYS cc_start: 0.8297 (ttmt) cc_final: 0.7707 (mtpp) REVERT: F 379 ASP cc_start: 0.7355 (t0) cc_final: 0.6922 (t0) REVERT: F 381 GLU cc_start: 0.7133 (mm-30) cc_final: 0.6827 (mm-30) REVERT: F 392 ARG cc_start: 0.7052 (ttp-110) cc_final: 0.6271 (ttp-110) REVERT: F 396 GLU cc_start: 0.7041 (mt-10) cc_final: 0.6349 (mt-10) REVERT: F 414 ARG cc_start: 0.7679 (mtm180) cc_final: 0.7366 (mtm180) REVERT: F 415 LYS cc_start: 0.8396 (tptt) cc_final: 0.8164 (tptt) REVERT: F 427 LYS cc_start: 0.7794 (mmtt) cc_final: 0.7410 (mmtt) REVERT: F 431 SER cc_start: 0.7871 (m) cc_final: 0.7502 (p) REVERT: G 15 ILE cc_start: 0.8152 (mt) cc_final: 0.7925 (mm) REVERT: G 26 LEU cc_start: 0.8350 (mt) cc_final: 0.7834 (mt) REVERT: G 33 LYS cc_start: 0.7743 (mtmt) cc_final: 0.7041 (mtmt) REVERT: G 37 SER cc_start: 0.7625 (m) cc_final: 0.6700 (t) REVERT: G 40 VAL cc_start: 0.8160 (t) cc_final: 0.7769 (m) REVERT: G 47 GLU cc_start: 0.7189 (mt-10) cc_final: 0.6706 (mt-10) REVERT: G 54 GLU cc_start: 0.7505 (mm-30) cc_final: 0.7205 (mm-30) REVERT: G 90 LYS cc_start: 0.8611 (tptm) cc_final: 0.8130 (tptm) REVERT: G 97 VAL cc_start: 0.7801 (m) cc_final: 0.7595 (p) REVERT: G 107 LYS cc_start: 0.7464 (pttt) cc_final: 0.7172 (ptpt) REVERT: G 108 LYS cc_start: 0.7682 (mtmt) cc_final: 0.7141 (mtmt) REVERT: G 112 LEU cc_start: 0.7854 (mt) cc_final: 0.7419 (mt) REVERT: G 116 PHE cc_start: 0.7805 (m-80) cc_final: 0.7551 (m-80) REVERT: G 117 ARG cc_start: 0.8096 (mmm160) cc_final: 0.7687 (mmm-85) REVERT: G 147 MET cc_start: 0.3029 (OUTLIER) cc_final: 0.2513 (ttp) REVERT: G 173 ASP cc_start: 0.7598 (t0) cc_final: 0.7367 (t0) REVERT: G 201 LYS cc_start: 0.7323 (mttm) cc_final: 0.6990 (mttm) REVERT: G 212 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7573 (mm-30) REVERT: G 251 GLN cc_start: 0.6571 (mt0) cc_final: 0.6250 (mt0) REVERT: G 254 GLN cc_start: 0.7140 (mm-40) cc_final: 0.6199 (mm-40) REVERT: G 255 ASP cc_start: 0.7095 (p0) cc_final: 0.6546 (p0) REVERT: G 259 MET cc_start: 0.7188 (mmp) cc_final: 0.6436 (mmt) REVERT: G 260 MET cc_start: 0.7532 (mmt) cc_final: 0.7153 (mmt) REVERT: G 262 GLN cc_start: 0.7912 (mt0) cc_final: 0.7363 (mt0) REVERT: G 264 MET cc_start: 0.6655 (mmm) cc_final: 0.6328 (mmm) REVERT: G 283 VAL cc_start: 0.8013 (t) cc_final: 0.7732 (m) REVERT: G 306 MET cc_start: 0.7140 (OUTLIER) cc_final: 0.6908 (mmm) REVERT: G 317 ARG cc_start: 0.6737 (ttt-90) cc_final: 0.6337 (ttt-90) REVERT: G 320 GLU cc_start: 0.6738 (mt-10) cc_final: 0.6521 (tt0) REVERT: G 322 SER cc_start: 0.8281 (p) cc_final: 0.7894 (t) REVERT: G 359 MET cc_start: 0.6626 (mtm) cc_final: 0.6201 (mtm) REVERT: G 369 GLN cc_start: 0.8379 (mp10) cc_final: 0.8178 (mp10) REVERT: G 372 LYS cc_start: 0.8458 (ttmt) cc_final: 0.7924 (ttmt) REVERT: G 374 ILE cc_start: 0.7750 (mt) cc_final: 0.7433 (tt) REVERT: G 376 LYS cc_start: 0.8310 (tptp) cc_final: 0.7651 (tptp) REVERT: G 377 ILE cc_start: 0.8085 (mt) cc_final: 0.7795 (mm) REVERT: G 392 ASN cc_start: 0.8344 (m-40) cc_final: 0.7992 (m-40) REVERT: G 393 HIS cc_start: 0.8240 (t-170) cc_final: 0.8009 (t70) REVERT: G 404 ARG cc_start: 0.7496 (mtt90) cc_final: 0.7000 (mtt90) REVERT: G 407 VAL cc_start: 0.8305 (m) cc_final: 0.7965 (p) REVERT: G 415 LEU cc_start: 0.7917 (mt) cc_final: 0.7643 (mt) REVERT: G 427 LYS cc_start: 0.7527 (tttp) cc_final: 0.7001 (tttp) REVERT: G 431 GLU cc_start: 0.7470 (mt-10) cc_final: 0.6895 (mt-10) REVERT: G 435 GLU cc_start: 0.7032 (mt-10) cc_final: 0.6689 (mt-10) REVERT: G 445 LYS cc_start: 0.7055 (mttm) cc_final: 0.6673 (mttm) REVERT: H 18 ARG cc_start: 0.6778 (mtp85) cc_final: 0.6566 (mtp85) REVERT: H 33 LEU cc_start: 0.7730 (OUTLIER) cc_final: 0.7417 (mt) REVERT: H 37 LEU cc_start: 0.7858 (mt) cc_final: 0.6609 (tt) REVERT: H 83 LYS cc_start: 0.7864 (mtmm) cc_final: 0.7373 (mtmm) REVERT: H 101 THR cc_start: 0.7519 (m) cc_final: 0.7093 (t) REVERT: H 115 LYS cc_start: 0.7603 (mtmm) cc_final: 0.7350 (mtmm) REVERT: H 119 LEU cc_start: 0.7334 (mt) cc_final: 0.7070 (mp) REVERT: H 121 GLN cc_start: 0.7791 (mt0) cc_final: 0.6156 (mt0) REVERT: H 125 ARG cc_start: 0.7491 (mtm-85) cc_final: 0.6680 (mtm-85) REVERT: H 133 GLU cc_start: 0.7382 (tt0) cc_final: 0.7167 (tt0) REVERT: H 135 THR cc_start: 0.8153 (m) cc_final: 0.7288 (p) REVERT: H 178 MET cc_start: 0.7608 (tpp) cc_final: 0.6553 (tpp) REVERT: H 182 LEU cc_start: 0.8169 (mt) cc_final: 0.7388 (mt) REVERT: H 184 LYS cc_start: 0.8304 (ttpt) cc_final: 0.7983 (ttpt) REVERT: H 186 LYS cc_start: 0.7951 (ttpt) cc_final: 0.7571 (ttpt) REVERT: H 203 SER cc_start: 0.7910 (OUTLIER) cc_final: 0.7622 (p) REVERT: H 220 SER cc_start: 0.7514 (p) cc_final: 0.7163 (t) REVERT: H 235 ARG cc_start: 0.7161 (mtt180) cc_final: 0.6488 (mtt180) REVERT: H 236 LYS cc_start: 0.7421 (ttmt) cc_final: 0.6949 (ptmt) REVERT: H 238 VAL cc_start: 0.7718 (t) cc_final: 0.7314 (m) REVERT: H 260 LEU cc_start: 0.7542 (mt) cc_final: 0.7326 (mp) REVERT: H 274 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7055 (mt-10) REVERT: H 286 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7425 (mt-10) REVERT: H 297 PHE cc_start: 0.7487 (t80) cc_final: 0.7165 (t80) REVERT: H 300 GLU cc_start: 0.7202 (mt-10) cc_final: 0.6760 (mt-10) REVERT: H 310 SER cc_start: 0.7874 (m) cc_final: 0.7440 (p) REVERT: H 317 GLU cc_start: 0.7365 (mt-10) cc_final: 0.7086 (mt-10) REVERT: H 319 ASP cc_start: 0.7134 (p0) cc_final: 0.6814 (p0) REVERT: H 320 MET cc_start: 0.6660 (mmm) cc_final: 0.6425 (mmm) REVERT: H 342 SER cc_start: 0.7262 (m) cc_final: 0.6635 (p) REVERT: H 381 GLU cc_start: 0.7345 (mm-30) cc_final: 0.7069 (mm-30) REVERT: H 385 ASP cc_start: 0.7796 (m-30) cc_final: 0.7569 (m-30) REVERT: H 396 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6932 (tt0) REVERT: H 410 SER cc_start: 0.7982 (t) cc_final: 0.7648 (p) REVERT: H 414 ARG cc_start: 0.7582 (ttp-110) cc_final: 0.7292 (ttp-110) REVERT: H 428 ARG cc_start: 0.7628 (tpt-90) cc_final: 0.7412 (tmt-80) REVERT: H 437 SER cc_start: 0.7059 (m) cc_final: 0.6699 (p) REVERT: H 438 ARG cc_start: 0.7517 (mtm180) cc_final: 0.7281 (mtm180) REVERT: H 441 GLN cc_start: 0.8138 (mt0) cc_final: 0.7822 (mt0) REVERT: H 444 LYS cc_start: 0.8117 (mttp) cc_final: 0.7585 (mttp) REVERT: I 14 ARG cc_start: 0.7085 (mtp180) cc_final: 0.6568 (mtp180) REVERT: I 24 LEU cc_start: 0.7446 (mt) cc_final: 0.7133 (mt) REVERT: I 43 GLU cc_start: 0.7493 (mp0) cc_final: 0.6943 (mp0) REVERT: I 47 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7503 (mt-10) REVERT: I 49 CYS cc_start: 0.8482 (m) cc_final: 0.7918 (m) REVERT: I 68 LEU cc_start: 0.7982 (mt) cc_final: 0.7530 (mp) REVERT: I 74 THR cc_start: 0.6685 (p) cc_final: 0.6365 (p) REVERT: I 76 LYS cc_start: 0.6963 (mtmm) cc_final: 0.6604 (mtmm) REVERT: I 113 MET cc_start: 0.6856 (tpp) cc_final: 0.6578 (tpp) REVERT: I 114 GLU cc_start: 0.7117 (mt-10) cc_final: 0.6881 (mt-10) REVERT: I 117 ARG cc_start: 0.7334 (mmm160) cc_final: 0.6523 (mmm-85) REVERT: I 123 ARG cc_start: 0.7349 (ttm110) cc_final: 0.6758 (tpp80) REVERT: I 124 ILE cc_start: 0.7947 (mt) cc_final: 0.7338 (tt) REVERT: I 125 LYS cc_start: 0.7860 (ttpp) cc_final: 0.7372 (ttpt) REVERT: I 126 GLU cc_start: 0.7426 (OUTLIER) cc_final: 0.7090 (tt0) REVERT: I 171 LYS cc_start: 0.8308 (ttmt) cc_final: 0.8065 (ttmt) REVERT: I 194 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6661 (mt-10) REVERT: I 216 GLU cc_start: 0.6844 (tt0) cc_final: 0.6612 (tt0) REVERT: I 232 LYS cc_start: 0.7800 (tttp) cc_final: 0.7468 (tttp) REVERT: I 233 GLU cc_start: 0.7081 (tt0) cc_final: 0.6761 (tt0) REVERT: I 256 ILE cc_start: 0.7445 (tp) cc_final: 0.6885 (tp) REVERT: I 260 MET cc_start: 0.7507 (mtp) cc_final: 0.6813 (mtp) REVERT: I 262 GLN cc_start: 0.7380 (mt0) cc_final: 0.7114 (mt0) REVERT: I 270 GLU cc_start: 0.6950 (mt-10) cc_final: 0.6623 (mt-10) REVERT: I 276 ARG cc_start: 0.7378 (mpt-90) cc_final: 0.6893 (tpt-90) REVERT: I 281 LYS cc_start: 0.8230 (mttt) cc_final: 0.7981 (mttt) REVERT: I 285 LYS cc_start: 0.8204 (tttp) cc_final: 0.7919 (tttp) REVERT: I 299 LEU cc_start: 0.7471 (tp) cc_final: 0.7164 (tt) REVERT: I 310 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6707 (mt-10) REVERT: I 314 TYR cc_start: 0.7682 (t80) cc_final: 0.7403 (t80) REVERT: I 319 LEU cc_start: 0.7674 (mt) cc_final: 0.7380 (mt) REVERT: I 320 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6775 (mt-10) REVERT: I 326 ILE cc_start: 0.8083 (mm) cc_final: 0.7814 (mp) REVERT: I 357 ARG cc_start: 0.7407 (mtt90) cc_final: 0.7022 (mtt90) REVERT: I 359 MET cc_start: 0.6778 (mtm) cc_final: 0.6481 (mtm) REVERT: I 370 GLU cc_start: 0.7319 (mt-10) cc_final: 0.6653 (mt-10) REVERT: I 372 LYS cc_start: 0.7801 (OUTLIER) cc_final: 0.7546 (tppt) REVERT: I 396 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7135 (mt-10) REVERT: I 397 ILE cc_start: 0.7717 (mt) cc_final: 0.7448 (mm) REVERT: I 435 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7440 (mm-30) REVERT: I 454 TYR cc_start: 0.7166 (m-80) cc_final: 0.6910 (m-80) REVERT: J 22 ILE cc_start: 0.7493 (mt) cc_final: 0.7277 (mm) REVERT: J 38 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6700 (mm-30) REVERT: J 46 MET cc_start: 0.6687 (mmt) cc_final: 0.5913 (mmt) REVERT: J 98 THR cc_start: 0.7847 (m) cc_final: 0.7639 (p) REVERT: J 129 VAL cc_start: 0.7408 (OUTLIER) cc_final: 0.6810 (t) REVERT: J 130 ARG cc_start: 0.7270 (ttm170) cc_final: 0.6746 (ttm170) REVERT: J 138 ILE cc_start: 0.7139 (mt) cc_final: 0.6625 (tp) REVERT: J 162 THR cc_start: 0.7722 (m) cc_final: 0.7401 (m) REVERT: J 169 GLU cc_start: 0.7113 (tt0) cc_final: 0.6819 (tt0) REVERT: J 180 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7198 (mt-10) REVERT: J 182 LEU cc_start: 0.7979 (mt) cc_final: 0.7772 (mt) REVERT: J 183 THR cc_start: 0.7462 (m) cc_final: 0.7198 (p) REVERT: J 242 VAL cc_start: 0.7720 (t) cc_final: 0.7340 (p) REVERT: J 244 LEU cc_start: 0.7825 (mt) cc_final: 0.7410 (mt) REVERT: J 246 GLU cc_start: 0.7391 (mt-10) cc_final: 0.6851 (mt-10) REVERT: J 248 ASP cc_start: 0.7652 (m-30) cc_final: 0.7251 (m-30) REVERT: J 253 ARG cc_start: 0.7232 (ptt-90) cc_final: 0.7022 (ptt-90) REVERT: J 273 ARG cc_start: 0.7567 (mtt180) cc_final: 0.7248 (mtt90) REVERT: J 284 ARG cc_start: 0.7518 (ttp80) cc_final: 0.7305 (ttp80) REVERT: J 285 GLU cc_start: 0.7280 (mm-30) cc_final: 0.6549 (mm-30) REVERT: J 300 GLU cc_start: 0.6586 (mp0) cc_final: 0.5684 (mp0) REVERT: J 303 MET cc_start: 0.7606 (mmp) cc_final: 0.5992 (mmm) REVERT: J 307 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7064 (mt-10) REVERT: J 325 ILE cc_start: 0.7437 (mt) cc_final: 0.7209 (mm) REVERT: J 328 THR cc_start: 0.7310 (t) cc_final: 0.6927 (m) REVERT: J 336 ARG cc_start: 0.7238 (mtp180) cc_final: 0.5471 (mtp180) REVERT: J 340 TYR cc_start: 0.6837 (m-80) cc_final: 0.6353 (m-80) REVERT: J 341 GLN cc_start: 0.6798 (mm-40) cc_final: 0.6431 (mt0) REVERT: J 356 ILE cc_start: 0.7445 (mt) cc_final: 0.7107 (mm) REVERT: J 374 ARG cc_start: 0.7093 (mmm160) cc_final: 0.6390 (mmm160) REVERT: J 378 GLU cc_start: 0.6089 (mt-10) cc_final: 0.5700 (mp0) REVERT: J 380 VAL cc_start: 0.8048 (t) cc_final: 0.7642 (p) REVERT: J 382 MET cc_start: 0.6939 (mtt) cc_final: 0.6476 (mtt) REVERT: J 391 THR cc_start: 0.8212 (m) cc_final: 0.7812 (p) REVERT: J 416 ARG cc_start: 0.7129 (ptt90) cc_final: 0.6765 (tmm-80) REVERT: J 425 ASP cc_start: 0.7578 (m-30) cc_final: 0.7271 (m-30) REVERT: J 438 ARG cc_start: 0.7500 (mtm180) cc_final: 0.7226 (mtm180) REVERT: J 441 GLN cc_start: 0.7057 (mt0) cc_final: 0.6796 (mt0) REVERT: J 451 LEU cc_start: 0.7737 (mp) cc_final: 0.7028 (mp) REVERT: Q 55 LEU cc_start: 0.8354 (mt) cc_final: 0.8095 (mt) REVERT: Q 63 LEU cc_start: 0.8481 (mt) cc_final: 0.8176 (mt) REVERT: R 59 MET cc_start: 0.7635 (tpp) cc_final: 0.7273 (tpp) REVERT: R 65 PHE cc_start: 0.7927 (t80) cc_final: 0.7675 (t80) REVERT: R 73 ILE cc_start: 0.8729 (mt) cc_final: 0.8385 (tp) REVERT: R 80 LEU cc_start: 0.8997 (mt) cc_final: 0.8695 (mt) REVERT: S 50 TYR cc_start: 0.6628 (t80) cc_final: 0.6283 (t80) REVERT: S 92 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7544 (mm-30) REVERT: S 100 VAL cc_start: 0.8040 (t) cc_final: 0.7797 (p) REVERT: T 57 LYS cc_start: 0.8845 (mmmt) cc_final: 0.8408 (mmmt) REVERT: T 69 VAL cc_start: 0.8827 (t) cc_final: 0.8622 (p) REVERT: T 113 GLU cc_start: 0.6236 (tm-30) cc_final: 0.5966 (pp20) REVERT: U 90 MET cc_start: 0.6801 (mmm) cc_final: 0.6166 (mmm) REVERT: U 93 GLN cc_start: 0.7039 (tt0) cc_final: 0.6348 (tp40) REVERT: U 116 ARG cc_start: 0.7759 (mtm110) cc_final: 0.7418 (mtm110) REVERT: U 125 GLN cc_start: 0.8077 (mt0) cc_final: 0.7324 (mm-40) REVERT: U 129 ARG cc_start: 0.8105 (tpt90) cc_final: 0.7888 (tpt90) REVERT: V 50 ILE cc_start: 0.7208 (OUTLIER) cc_final: 0.6964 (mm) REVERT: V 53 GLU cc_start: 0.8239 (tp30) cc_final: 0.7359 (tm-30) REVERT: V 55 ARG cc_start: 0.7621 (mmm-85) cc_final: 0.7102 (mmm-85) REVERT: V 59 LYS cc_start: 0.8741 (mmtp) cc_final: 0.8283 (mmtp) REVERT: V 88 TYR cc_start: 0.7910 (m-10) cc_final: 0.7397 (m-10) REVERT: V 93 GLN cc_start: 0.8124 (mt0) cc_final: 0.7847 (mt0) REVERT: W 41 TYR cc_start: 0.6241 (m-80) cc_final: 0.5980 (m-80) REVERT: W 96 SER cc_start: 0.8366 (m) cc_final: 0.8101 (p) REVERT: W 116 ARG cc_start: 0.6984 (mtm110) cc_final: 0.6338 (ttm170) REVERT: X 53 GLU cc_start: 0.7914 (tp30) cc_final: 0.7540 (tt0) REVERT: X 62 LEU cc_start: 0.8021 (mt) cc_final: 0.7696 (tt) REVERT: X 67 ARG cc_start: 0.7608 (ttm110) cc_final: 0.7287 (ttm110) outliers start: 89 outliers final: 54 residues processed: 1561 average time/residue: 0.2752 time to fit residues: 673.0832 Evaluate side-chains 1573 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 1507 time to evaluate : 1.335 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2063 LEU Chi-restraints excluded: chain A residue 2080 THR Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 232 VAL Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 113 GLN Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 353 ASP Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain F residue 426 ILE Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 306 MET Chi-restraints excluded: chain G residue 446 ILE Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 108 ILE Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 110 GLU Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 134 GLU Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 348 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain V residue 50 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 36 optimal weight: 1.9990 chunk 296 optimal weight: 4.9990 chunk 40 optimal weight: 4.9990 chunk 59 optimal weight: 0.0470 chunk 247 optimal weight: 4.9990 chunk 29 optimal weight: 0.7980 chunk 474 optimal weight: 6.9990 chunk 388 optimal weight: 10.0000 chunk 57 optimal weight: 0.5980 chunk 416 optimal weight: 10.0000 chunk 18 optimal weight: 2.9990 overall best weight: 1.2882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 622 GLN A 750 ASN A1964 GLN A2097 GLN C 43 ASN ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 247 ASN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 341 GLN H 422 GLN ** I 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 380 GLN J 25 HIS ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 67 ASN ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4087 r_free = 0.4087 target = 0.162790 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.138276 restraints weight = 86750.056| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.142487 restraints weight = 42684.632| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.145046 restraints weight = 24747.146| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.146757 restraints weight = 16347.377| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.147887 restraints weight = 11853.598| |-----------------------------------------------------------------------------| r_work (final): 0.3865 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6737 moved from start: 0.3456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 45655 Z= 0.191 Angle : 0.598 16.066 63116 Z= 0.322 Chirality : 0.043 0.297 7191 Planarity : 0.005 0.061 6880 Dihedral : 23.013 167.757 8907 Min Nonbonded Distance : 1.801 Molprobity Statistics. All-atom Clashscore : 10.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 3.13 % Allowed : 15.19 % Favored : 81.69 % 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 aren not related in a simple way. whole: 1.08 (0.12), residues: 4636 helix: 1.39 (0.11), residues: 2294 sheet: -0.02 (0.19), residues: 700 loop : 0.26 (0.15), residues: 1642 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG Q 71 TYR 0.037 0.002 TYR R 83 PHE 0.028 0.001 PHE I 177 TRP 0.035 0.002 TRP A 689 HIS 0.008 0.001 HIS A 795 Details of bonding type rmsd covalent geometry : bond 0.00386 (45647) covalent geometry : angle 0.59585 (63107) hydrogen bonds : bond 0.04497 ( 2220) hydrogen bonds : angle 4.14682 ( 6022) metal coordination : bond 0.01434 ( 8) metal coordination : angle 4.60335 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1686 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 1560 time to evaluate : 1.051 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8923 (pt) cc_final: 0.8621 (mm) REVERT: A 635 LYS cc_start: 0.8465 (tppt) cc_final: 0.8134 (mppt) REVERT: A 651 ILE cc_start: 0.8339 (mm) cc_final: 0.8118 (mm) REVERT: A 664 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8028 (mmtt) REVERT: A 684 MET cc_start: 0.7785 (mmp) cc_final: 0.7426 (mmm) REVERT: A 685 GLU cc_start: 0.7397 (mm-30) cc_final: 0.6409 (mm-30) REVERT: A 687 LYS cc_start: 0.8563 (mttt) cc_final: 0.8130 (mtpt) REVERT: A 702 GLN cc_start: 0.7977 (mt0) cc_final: 0.7711 (mm-40) REVERT: A 704 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7193 (mt-10) REVERT: A 788 LEU cc_start: 0.8544 (mp) cc_final: 0.8322 (tp) REVERT: A 790 HIS cc_start: 0.7498 (t70) cc_final: 0.7212 (t70) REVERT: A 802 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7104 (mt-10) REVERT: A 816 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7242 (mt-10) REVERT: A 864 ARG cc_start: 0.7955 (mtp85) cc_final: 0.7549 (mtp180) REVERT: A 896 GLN cc_start: 0.7764 (mm-40) cc_final: 0.7267 (mm-40) REVERT: A 897 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8003 (tt) REVERT: A 923 PHE cc_start: 0.7445 (t80) cc_final: 0.7065 (t80) REVERT: A 928 LEU cc_start: 0.8022 (tp) cc_final: 0.7758 (tp) REVERT: A 945 ARG cc_start: 0.7520 (ptp-110) cc_final: 0.7120 (ptp-110) REVERT: A 952 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7537 (mm-30) REVERT: A 1894 LYS cc_start: 0.7837 (ptpp) cc_final: 0.7358 (ptpp) REVERT: A 1895 ARG cc_start: 0.7410 (ttp-170) cc_final: 0.7090 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7736 (ttp80) cc_final: 0.7507 (ttp80) REVERT: A 1905 PHE cc_start: 0.7904 (t80) cc_final: 0.7402 (t80) REVERT: A 1909 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6487 (mt-10) REVERT: A 1921 GLU cc_start: 0.7564 (mp0) cc_final: 0.7075 (mp0) REVERT: A 1948 PHE cc_start: 0.8247 (t80) cc_final: 0.7930 (t80) REVERT: A 1949 TRP cc_start: 0.8272 (m100) cc_final: 0.7918 (m100) REVERT: A 1951 TYR cc_start: 0.7372 (m-80) cc_final: 0.6804 (m-80) REVERT: A 1974 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7161 (mm-30) REVERT: A 2001 PRO cc_start: 0.7930 (Cg_exo) cc_final: 0.7601 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7587 (mt0) cc_final: 0.7203 (mm-40) REVERT: A 2073 ASP cc_start: 0.7842 (m-30) cc_final: 0.7333 (m-30) REVERT: A 2076 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7293 (mt-10) REVERT: A 2101 LEU cc_start: 0.8547 (mt) cc_final: 0.8309 (mt) REVERT: A 2134 VAL cc_start: 0.8397 (t) cc_final: 0.8094 (m) REVERT: A 2160 ASP cc_start: 0.6765 (m-30) cc_final: 0.6303 (t0) REVERT: A 2164 TYR cc_start: 0.8054 (m-80) cc_final: 0.7495 (m-80) REVERT: A 2173 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7602 (mt-10) REVERT: A 2178 LYS cc_start: 0.8743 (ttmt) cc_final: 0.8475 (tttm) REVERT: B 177 LYS cc_start: 0.8319 (tttp) cc_final: 0.7975 (tttp) REVERT: B 183 ASN cc_start: 0.7136 (m-40) cc_final: 0.6535 (m-40) REVERT: B 194 GLU cc_start: 0.7954 (tp30) cc_final: 0.7227 (tp30) REVERT: C 23 SER cc_start: 0.8166 (m) cc_final: 0.7535 (p) REVERT: C 31 ARG cc_start: 0.7263 (mtt180) cc_final: 0.6638 (tpp80) REVERT: C 38 LYS cc_start: 0.7726 (ttmm) cc_final: 0.7478 (ttmm) REVERT: C 41 THR cc_start: 0.6610 (m) cc_final: 0.6217 (t) REVERT: C 71 GLN cc_start: 0.8312 (tp-100) cc_final: 0.7851 (tp-100) REVERT: C 75 TRP cc_start: 0.7754 (m-10) cc_final: 0.7485 (m-10) REVERT: C 112 ILE cc_start: 0.8438 (OUTLIER) cc_final: 0.7961 (mm) REVERT: C 131 SER cc_start: 0.8428 (m) cc_final: 0.7862 (p) REVERT: C 134 ARG cc_start: 0.7895 (tpt-90) cc_final: 0.7694 (tpt-90) REVERT: C 158 VAL cc_start: 0.8694 (t) cc_final: 0.8353 (t) REVERT: C 165 LYS cc_start: 0.8470 (ttpp) cc_final: 0.8055 (ttpt) REVERT: C 170 ILE cc_start: 0.8286 (mt) cc_final: 0.7933 (mm) REVERT: C 174 ASN cc_start: 0.7856 (m-40) cc_final: 0.7325 (m-40) REVERT: C 181 THR cc_start: 0.8303 (m) cc_final: 0.8004 (t) REVERT: C 187 ILE cc_start: 0.8172 (mt) cc_final: 0.7608 (mm) REVERT: C 191 ARG cc_start: 0.7779 (mtt90) cc_final: 0.7550 (mtt180) REVERT: C 196 MET cc_start: 0.6528 (mmm) cc_final: 0.6260 (mmm) REVERT: C 198 GLU cc_start: 0.7895 (mt-10) cc_final: 0.7325 (mt-10) REVERT: C 220 MET cc_start: 0.7564 (mmt) cc_final: 0.7103 (tpp) REVERT: C 224 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8331 (tmtt) REVERT: C 241 PHE cc_start: 0.8041 (m-80) cc_final: 0.7553 (m-80) REVERT: C 283 ASN cc_start: 0.7970 (m-40) cc_final: 0.7300 (m-40) REVERT: C 291 GLU cc_start: 0.7159 (mt-10) cc_final: 0.6757 (mt-10) REVERT: C 310 GLN cc_start: 0.8380 (mt0) cc_final: 0.7995 (mt0) REVERT: C 332 ARG cc_start: 0.7695 (tpt-90) cc_final: 0.7303 (tpt-90) REVERT: C 350 VAL cc_start: 0.8230 (t) cc_final: 0.7865 (m) REVERT: C 373 GLU cc_start: 0.7669 (mp0) cc_final: 0.7410 (mp0) REVERT: C 389 VAL cc_start: 0.8215 (OUTLIER) cc_final: 0.7880 (t) REVERT: C 390 CYS cc_start: 0.8312 (OUTLIER) cc_final: 0.7427 (p) REVERT: D 25 GLN cc_start: 0.8109 (tp40) cc_final: 0.7359 (tp40) REVERT: D 35 LEU cc_start: 0.7895 (mt) cc_final: 0.7605 (mm) REVERT: D 36 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7270 (mm-30) REVERT: D 37 ASN cc_start: 0.7578 (m-40) cc_final: 0.6990 (m-40) REVERT: D 85 GLN cc_start: 0.7646 (mp10) cc_final: 0.7302 (mp10) REVERT: D 90 GLU cc_start: 0.7301 (tm-30) cc_final: 0.6946 (tm-30) REVERT: E 21 VAL cc_start: 0.7701 (t) cc_final: 0.7313 (p) REVERT: E 22 LYS cc_start: 0.7503 (mmtp) cc_final: 0.7038 (mmtp) REVERT: E 39 LEU cc_start: 0.7264 (mp) cc_final: 0.6993 (mp) REVERT: E 42 GLN cc_start: 0.6904 (mm-40) cc_final: 0.6678 (mm110) REVERT: E 43 GLU cc_start: 0.6531 (mp0) cc_final: 0.6304 (mp0) REVERT: E 61 MET cc_start: 0.7247 (mmm) cc_final: 0.6752 (mmm) REVERT: E 68 LEU cc_start: 0.7779 (mt) cc_final: 0.7473 (mm) REVERT: E 85 GLN cc_start: 0.7532 (mm-40) cc_final: 0.7193 (mm-40) REVERT: E 86 GLU cc_start: 0.7536 (mm-30) cc_final: 0.7080 (mm-30) REVERT: E 107 LYS cc_start: 0.7045 (pttt) cc_final: 0.6757 (ptpt) REVERT: E 128 LYS cc_start: 0.8266 (mmtt) cc_final: 0.7781 (mmtt) REVERT: E 129 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6896 (mt-10) REVERT: E 137 GLU cc_start: 0.6901 (tt0) cc_final: 0.6649 (tt0) REVERT: E 203 GLN cc_start: 0.7056 (mt0) cc_final: 0.6768 (mm-40) REVERT: E 216 GLU cc_start: 0.6446 (tt0) cc_final: 0.6131 (tt0) REVERT: E 245 VAL cc_start: 0.8055 (t) cc_final: 0.7832 (m) REVERT: E 268 LYS cc_start: 0.8076 (mttt) cc_final: 0.7866 (mttt) REVERT: E 274 LYS cc_start: 0.8455 (tttt) cc_final: 0.7803 (tttt) REVERT: E 276 ARG cc_start: 0.7566 (mtt90) cc_final: 0.7063 (ttm-80) REVERT: E 284 ASN cc_start: 0.7683 (m-40) cc_final: 0.7088 (m-40) REVERT: E 285 LYS cc_start: 0.7728 (ttmm) cc_final: 0.7315 (ttmm) REVERT: E 288 ASP cc_start: 0.7243 (m-30) cc_final: 0.6808 (m-30) REVERT: E 295 VAL cc_start: 0.7743 (OUTLIER) cc_final: 0.7295 (p) REVERT: E 317 ARG cc_start: 0.7311 (ttt-90) cc_final: 0.6951 (ttt180) REVERT: E 338 ILE cc_start: 0.7819 (OUTLIER) cc_final: 0.7573 (mm) REVERT: E 353 ASP cc_start: 0.7413 (OUTLIER) cc_final: 0.6972 (t0) REVERT: E 356 ASP cc_start: 0.6627 (t0) cc_final: 0.6204 (t70) REVERT: E 367 THR cc_start: 0.7863 (p) cc_final: 0.7214 (t) REVERT: E 369 GLN cc_start: 0.7825 (mp10) cc_final: 0.7083 (mp10) REVERT: E 371 MET cc_start: 0.7547 (mtt) cc_final: 0.7278 (mtt) REVERT: E 372 LYS cc_start: 0.8297 (mtpt) cc_final: 0.7936 (mtpt) REVERT: E 378 ARG cc_start: 0.7860 (mmm160) cc_final: 0.7547 (mmm160) REVERT: E 380 GLN cc_start: 0.7732 (OUTLIER) cc_final: 0.7525 (tt0) REVERT: E 389 GLU cc_start: 0.7895 (tt0) cc_final: 0.7248 (tt0) REVERT: E 418 LYS cc_start: 0.8168 (ttmm) cc_final: 0.7963 (ttmm) REVERT: E 427 LYS cc_start: 0.7962 (OUTLIER) cc_final: 0.7494 (tttp) REVERT: E 445 LYS cc_start: 0.7974 (mmtp) cc_final: 0.7477 (mmtp) REVERT: F 20 GLU cc_start: 0.7179 (mt-10) cc_final: 0.6921 (mt-10) REVERT: F 38 GLU cc_start: 0.7383 (mm-30) cc_final: 0.6933 (mm-30) REVERT: F 46 MET cc_start: 0.6887 (mmm) cc_final: 0.6514 (mmm) REVERT: F 61 GLU cc_start: 0.7079 (mm-30) cc_final: 0.6399 (mm-30) REVERT: F 88 MET cc_start: 0.7464 (mmp) cc_final: 0.7246 (mmp) REVERT: F 92 GLN cc_start: 0.7816 (mm110) cc_final: 0.7477 (mm110) REVERT: F 99 PRO cc_start: 0.8201 (Cg_exo) cc_final: 0.7956 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6959 (mt-10) REVERT: F 113 MET cc_start: 0.6963 (ptp) cc_final: 0.6532 (ptm) REVERT: F 115 LYS cc_start: 0.7427 (mtmt) cc_final: 0.6971 (mtmt) REVERT: F 125 ARG cc_start: 0.6905 (mtm-85) cc_final: 0.6645 (ttm110) REVERT: F 144 GLU cc_start: 0.6979 (tt0) cc_final: 0.6563 (tt0) REVERT: F 147 ILE cc_start: 0.7784 (mt) cc_final: 0.7524 (mt) REVERT: F 167 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7161 (mt-10) REVERT: F 168 MET cc_start: 0.5548 (mtp) cc_final: 0.5306 (mtp) REVERT: F 180 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7262 (mm-30) REVERT: F 183 THR cc_start: 0.8284 (m) cc_final: 0.7853 (p) REVERT: F 184 LYS cc_start: 0.8329 (mmtm) cc_final: 0.7705 (mmtm) REVERT: F 201 LYS cc_start: 0.7799 (tttp) cc_final: 0.7389 (tttp) REVERT: F 234 LYS cc_start: 0.7785 (mttt) cc_final: 0.7474 (mttt) REVERT: F 235 ARG cc_start: 0.6813 (ttt90) cc_final: 0.6281 (ttm170) REVERT: F 236 LYS cc_start: 0.8003 (mmtp) cc_final: 0.7714 (mmtp) REVERT: F 238 VAL cc_start: 0.8169 (t) cc_final: 0.7955 (m) REVERT: F 261 PHE cc_start: 0.7508 (m-80) cc_final: 0.7200 (m-80) REVERT: F 268 ILE cc_start: 0.6956 (mt) cc_final: 0.6676 (mt) REVERT: F 271 GLU cc_start: 0.7114 (OUTLIER) cc_final: 0.6458 (mp0) REVERT: F 274 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6947 (mm-30) REVERT: F 275 GLN cc_start: 0.7911 (tt0) cc_final: 0.7688 (tt0) REVERT: F 308 SER cc_start: 0.8080 (m) cc_final: 0.7280 (p) REVERT: F 326 MET cc_start: 0.8100 (mtt) cc_final: 0.7580 (mtm) REVERT: F 341 GLN cc_start: 0.7933 (mm110) cc_final: 0.7265 (mm110) REVERT: F 342 SER cc_start: 0.7879 (t) cc_final: 0.7355 (p) REVERT: F 357 VAL cc_start: 0.7805 (t) cc_final: 0.7511 (p) REVERT: F 364 GLU cc_start: 0.7409 (tt0) cc_final: 0.7197 (tt0) REVERT: F 366 ASP cc_start: 0.7584 (m-30) cc_final: 0.7254 (m-30) REVERT: F 368 LYS cc_start: 0.8291 (ttmt) cc_final: 0.7690 (mtpp) REVERT: F 378 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7120 (mt-10) REVERT: F 379 ASP cc_start: 0.7298 (t0) cc_final: 0.6867 (t0) REVERT: F 381 GLU cc_start: 0.7173 (mm-30) cc_final: 0.6972 (mm-30) REVERT: F 389 VAL cc_start: 0.8048 (t) cc_final: 0.7350 (p) REVERT: F 392 ARG cc_start: 0.7009 (ttp-110) cc_final: 0.6222 (ttp-110) REVERT: F 396 GLU cc_start: 0.7005 (mt-10) cc_final: 0.6304 (mt-10) REVERT: F 404 GLN cc_start: 0.7709 (mt0) cc_final: 0.7354 (mt0) REVERT: F 414 ARG cc_start: 0.7626 (mtm180) cc_final: 0.7309 (mtm180) REVERT: F 415 LYS cc_start: 0.8402 (tptt) cc_final: 0.8188 (tptt) REVERT: F 427 LYS cc_start: 0.7833 (mmtt) cc_final: 0.7401 (mmtt) REVERT: F 431 SER cc_start: 0.7935 (m) cc_final: 0.7561 (p) REVERT: G 15 ILE cc_start: 0.8171 (mt) cc_final: 0.7939 (mm) REVERT: G 26 LEU cc_start: 0.8355 (mt) cc_final: 0.7846 (mt) REVERT: G 33 LYS cc_start: 0.7749 (mtmt) cc_final: 0.7057 (mtmt) REVERT: G 37 SER cc_start: 0.7598 (m) cc_final: 0.6707 (t) REVERT: G 40 VAL cc_start: 0.8128 (t) cc_final: 0.7728 (m) REVERT: G 47 GLU cc_start: 0.7208 (mt-10) cc_final: 0.6720 (mt-10) REVERT: G 54 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7237 (mm-30) REVERT: G 90 LYS cc_start: 0.8619 (tptm) cc_final: 0.8147 (tptm) REVERT: G 97 VAL cc_start: 0.7762 (m) cc_final: 0.7539 (p) REVERT: G 107 LYS cc_start: 0.7464 (pttt) cc_final: 0.7114 (ptpt) REVERT: G 108 LYS cc_start: 0.7669 (mtmt) cc_final: 0.7157 (mtmt) REVERT: G 112 LEU cc_start: 0.7852 (mt) cc_final: 0.7351 (mt) REVERT: G 116 PHE cc_start: 0.7798 (m-80) cc_final: 0.7538 (m-80) REVERT: G 117 ARG cc_start: 0.8084 (mmm160) cc_final: 0.7730 (mmm-85) REVERT: G 134 GLU cc_start: 0.7654 (tt0) cc_final: 0.7043 (tt0) REVERT: G 147 MET cc_start: 0.2996 (OUTLIER) cc_final: 0.2500 (ttp) REVERT: G 183 GLU cc_start: 0.7711 (mm-30) cc_final: 0.7066 (mm-30) REVERT: G 190 VAL cc_start: 0.6797 (t) cc_final: 0.6562 (p) REVERT: G 201 LYS cc_start: 0.7280 (mttm) cc_final: 0.6985 (mttm) REVERT: G 212 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7618 (mm-30) REVERT: G 219 GLU cc_start: 0.7510 (tp30) cc_final: 0.6653 (tp30) REVERT: G 251 GLN cc_start: 0.6462 (mt0) cc_final: 0.6239 (mt0) REVERT: G 259 MET cc_start: 0.7187 (mmp) cc_final: 0.6420 (mmt) REVERT: G 260 MET cc_start: 0.7575 (mmt) cc_final: 0.7175 (mmt) REVERT: G 262 GLN cc_start: 0.7955 (mt0) cc_final: 0.7398 (mt0) REVERT: G 264 MET cc_start: 0.6672 (mmm) cc_final: 0.6340 (mmm) REVERT: G 276 ARG cc_start: 0.7158 (mtt90) cc_final: 0.6473 (mtt90) REVERT: G 283 VAL cc_start: 0.8001 (t) cc_final: 0.7718 (m) REVERT: G 317 ARG cc_start: 0.6716 (ttt-90) cc_final: 0.6341 (tpt-90) REVERT: G 320 GLU cc_start: 0.6721 (mt-10) cc_final: 0.6511 (tt0) REVERT: G 322 SER cc_start: 0.8315 (p) cc_final: 0.7879 (t) REVERT: G 359 MET cc_start: 0.6581 (mtm) cc_final: 0.6098 (mtm) REVERT: G 369 GLN cc_start: 0.8369 (mp10) cc_final: 0.8020 (mp10) REVERT: G 372 LYS cc_start: 0.8455 (ttmt) cc_final: 0.7927 (ttmt) REVERT: G 374 ILE cc_start: 0.7765 (mt) cc_final: 0.7457 (tt) REVERT: G 375 ILE cc_start: 0.8266 (mt) cc_final: 0.8059 (mm) REVERT: G 377 ILE cc_start: 0.8085 (mt) cc_final: 0.7765 (mm) REVERT: G 404 ARG cc_start: 0.7369 (mtt90) cc_final: 0.6878 (mtt90) REVERT: G 407 VAL cc_start: 0.8293 (m) cc_final: 0.7932 (p) REVERT: G 415 LEU cc_start: 0.7938 (mt) cc_final: 0.7686 (mt) REVERT: G 427 LYS cc_start: 0.7523 (tttp) cc_final: 0.7067 (tttp) REVERT: G 431 GLU cc_start: 0.7480 (mt-10) cc_final: 0.6840 (mt-10) REVERT: G 435 GLU cc_start: 0.7004 (mt-10) cc_final: 0.6642 (mt-10) REVERT: G 445 LYS cc_start: 0.7100 (mttm) cc_final: 0.6718 (mttm) REVERT: H 18 ARG cc_start: 0.6830 (mtp85) cc_final: 0.6608 (mtp85) REVERT: H 33 LEU cc_start: 0.7727 (OUTLIER) cc_final: 0.7411 (mt) REVERT: H 37 LEU cc_start: 0.7892 (mt) cc_final: 0.6604 (tt) REVERT: H 83 LYS cc_start: 0.7913 (mtmm) cc_final: 0.7197 (mtmm) REVERT: H 98 THR cc_start: 0.7976 (m) cc_final: 0.7766 (t) REVERT: H 115 LYS cc_start: 0.7589 (mtmm) cc_final: 0.7384 (mtmm) REVERT: H 117 GLU cc_start: 0.7304 (tp30) cc_final: 0.7089 (tp30) REVERT: H 121 GLN cc_start: 0.7812 (mt0) cc_final: 0.6153 (mt0) REVERT: H 125 ARG cc_start: 0.7464 (mtm-85) cc_final: 0.6604 (mtm-85) REVERT: H 133 GLU cc_start: 0.7384 (tt0) cc_final: 0.7155 (tt0) REVERT: H 135 THR cc_start: 0.8159 (m) cc_final: 0.7664 (p) REVERT: H 178 MET cc_start: 0.7621 (tpp) cc_final: 0.6891 (tpp) REVERT: H 184 LYS cc_start: 0.8302 (ttpt) cc_final: 0.7998 (ttpt) REVERT: H 186 LYS cc_start: 0.7989 (ttpt) cc_final: 0.7687 (ttpt) REVERT: H 203 SER cc_start: 0.7913 (OUTLIER) cc_final: 0.7614 (p) REVERT: H 218 MET cc_start: 0.6886 (mtp) cc_final: 0.6613 (mtp) REVERT: H 220 SER cc_start: 0.7481 (p) cc_final: 0.7133 (t) REVERT: H 229 ASP cc_start: 0.6849 (p0) cc_final: 0.6451 (p0) REVERT: H 235 ARG cc_start: 0.7194 (mtt180) cc_final: 0.6458 (mtt180) REVERT: H 238 VAL cc_start: 0.7694 (t) cc_final: 0.7299 (m) REVERT: H 274 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7139 (mt-10) REVERT: H 285 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7213 (tt0) REVERT: H 286 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7492 (mt-10) REVERT: H 297 PHE cc_start: 0.7509 (t80) cc_final: 0.7256 (t80) REVERT: H 300 GLU cc_start: 0.7163 (mt-10) cc_final: 0.6720 (mt-10) REVERT: H 310 SER cc_start: 0.7900 (m) cc_final: 0.7600 (p) REVERT: H 317 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7174 (mt-10) REVERT: H 319 ASP cc_start: 0.7132 (p0) cc_final: 0.6797 (p0) REVERT: H 320 MET cc_start: 0.6669 (mmm) cc_final: 0.6369 (mmm) REVERT: H 341 GLN cc_start: 0.6807 (mm110) cc_final: 0.6360 (mm-40) REVERT: H 342 SER cc_start: 0.7213 (m) cc_final: 0.6493 (p) REVERT: H 381 GLU cc_start: 0.7351 (mm-30) cc_final: 0.7052 (mm-30) REVERT: H 385 ASP cc_start: 0.7767 (m-30) cc_final: 0.7522 (m-30) REVERT: H 396 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6957 (tt0) REVERT: H 410 SER cc_start: 0.7968 (t) cc_final: 0.7620 (p) REVERT: H 414 ARG cc_start: 0.7589 (ttp-110) cc_final: 0.7284 (ttp-110) REVERT: H 428 ARG cc_start: 0.7630 (tpt-90) cc_final: 0.7358 (tmt-80) REVERT: H 437 SER cc_start: 0.7116 (m) cc_final: 0.6741 (p) REVERT: H 438 ARG cc_start: 0.7534 (mtm180) cc_final: 0.7254 (mtm180) REVERT: H 441 GLN cc_start: 0.8082 (mt0) cc_final: 0.7857 (mt0) REVERT: H 444 LYS cc_start: 0.8174 (mttp) cc_final: 0.7640 (mttp) REVERT: I 24 LEU cc_start: 0.7474 (mt) cc_final: 0.7187 (mt) REVERT: I 43 GLU cc_start: 0.7468 (mp0) cc_final: 0.6889 (mp0) REVERT: I 47 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7478 (mt-10) REVERT: I 49 CYS cc_start: 0.8509 (m) cc_final: 0.8007 (m) REVERT: I 68 LEU cc_start: 0.7993 (mt) cc_final: 0.7668 (mp) REVERT: I 74 THR cc_start: 0.6676 (p) cc_final: 0.6435 (p) REVERT: I 76 LYS cc_start: 0.7024 (mtmm) cc_final: 0.6594 (mtmm) REVERT: I 101 VAL cc_start: 0.7401 (m) cc_final: 0.6849 (p) REVERT: I 113 MET cc_start: 0.6848 (tpp) cc_final: 0.6579 (tpp) REVERT: I 123 ARG cc_start: 0.7392 (ttm110) cc_final: 0.6805 (tpp80) REVERT: I 124 ILE cc_start: 0.7947 (mt) cc_final: 0.7338 (tt) REVERT: I 125 LYS cc_start: 0.7855 (ttpp) cc_final: 0.7468 (ttpt) REVERT: I 126 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7140 (tt0) REVERT: I 137 GLU cc_start: 0.7421 (tt0) cc_final: 0.6713 (tt0) REVERT: I 162 LYS cc_start: 0.7777 (ttmt) cc_final: 0.7115 (tttp) REVERT: I 171 LYS cc_start: 0.8310 (ttmt) cc_final: 0.8085 (ttmt) REVERT: I 194 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6672 (mt-10) REVERT: I 216 GLU cc_start: 0.6831 (tt0) cc_final: 0.6528 (tt0) REVERT: I 232 LYS cc_start: 0.7837 (tttp) cc_final: 0.7504 (tttp) REVERT: I 233 GLU cc_start: 0.7128 (tt0) cc_final: 0.6832 (tt0) REVERT: I 256 ILE cc_start: 0.7395 (tp) cc_final: 0.6883 (tp) REVERT: I 260 MET cc_start: 0.7537 (mtp) cc_final: 0.6868 (mtp) REVERT: I 281 LYS cc_start: 0.8231 (mttt) cc_final: 0.7963 (mttt) REVERT: I 285 LYS cc_start: 0.8194 (tttp) cc_final: 0.7919 (tttp) REVERT: I 286 TYR cc_start: 0.8133 (m-80) cc_final: 0.7610 (m-80) REVERT: I 287 ILE cc_start: 0.8373 (mt) cc_final: 0.8094 (tt) REVERT: I 293 GLU cc_start: 0.6668 (tt0) cc_final: 0.6465 (tt0) REVERT: I 310 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6712 (mt-10) REVERT: I 314 TYR cc_start: 0.7689 (t80) cc_final: 0.7397 (t80) REVERT: I 319 LEU cc_start: 0.7713 (mt) cc_final: 0.7388 (mt) REVERT: I 320 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6825 (mt-10) REVERT: I 326 ILE cc_start: 0.8140 (mm) cc_final: 0.7857 (mp) REVERT: I 332 ASN cc_start: 0.7877 (p0) cc_final: 0.7105 (p0) REVERT: I 357 ARG cc_start: 0.7399 (mtt90) cc_final: 0.7044 (mtt90) REVERT: I 359 MET cc_start: 0.6773 (mtm) cc_final: 0.6498 (mtm) REVERT: I 370 GLU cc_start: 0.7324 (mt-10) cc_final: 0.6601 (mt-10) REVERT: I 372 LYS cc_start: 0.7854 (OUTLIER) cc_final: 0.7583 (tppt) REVERT: I 396 GLU cc_start: 0.7549 (mt-10) cc_final: 0.7138 (mt-10) REVERT: I 397 ILE cc_start: 0.7724 (mt) cc_final: 0.7499 (mm) REVERT: I 400 LYS cc_start: 0.7965 (mtpp) cc_final: 0.7506 (mtpp) REVERT: I 434 SER cc_start: 0.7284 (p) cc_final: 0.6997 (p) REVERT: I 435 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7376 (mm-30) REVERT: I 454 TYR cc_start: 0.7210 (m-80) cc_final: 0.6920 (m-80) REVERT: J 38 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6717 (mm-30) REVERT: J 40 ARG cc_start: 0.7168 (mtt90) cc_final: 0.6675 (mtt90) REVERT: J 46 MET cc_start: 0.6704 (mmt) cc_final: 0.5931 (mmt) REVERT: J 49 GLN cc_start: 0.7378 (mt0) cc_final: 0.6960 (mt0) REVERT: J 75 ILE cc_start: 0.7679 (OUTLIER) cc_final: 0.7441 (mp) REVERT: J 81 THR cc_start: 0.6594 (m) cc_final: 0.6000 (p) REVERT: J 98 THR cc_start: 0.7858 (m) cc_final: 0.7627 (p) REVERT: J 103 ILE cc_start: 0.6707 (pt) cc_final: 0.6360 (pt) REVERT: J 129 VAL cc_start: 0.7429 (OUTLIER) cc_final: 0.6759 (t) REVERT: J 130 ARG cc_start: 0.7260 (ttm170) cc_final: 0.6756 (ttm170) REVERT: J 162 THR cc_start: 0.7751 (m) cc_final: 0.7453 (m) REVERT: J 168 MET cc_start: 0.6959 (OUTLIER) cc_final: 0.6742 (tmm) REVERT: J 169 GLU cc_start: 0.7126 (tt0) cc_final: 0.6894 (tt0) REVERT: J 178 MET cc_start: 0.7958 (tpp) cc_final: 0.6981 (tpp) REVERT: J 180 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7138 (mt-10) REVERT: J 182 LEU cc_start: 0.7993 (mt) cc_final: 0.7778 (mt) REVERT: J 183 THR cc_start: 0.7478 (m) cc_final: 0.7206 (p) REVERT: J 242 VAL cc_start: 0.7721 (t) cc_final: 0.7270 (p) REVERT: J 244 LEU cc_start: 0.7844 (mt) cc_final: 0.7449 (mt) REVERT: J 246 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6863 (mt-10) REVERT: J 248 ASP cc_start: 0.7658 (m-30) cc_final: 0.7223 (m-30) REVERT: J 253 ARG cc_start: 0.7262 (ptt-90) cc_final: 0.7034 (ptt-90) REVERT: J 273 ARG cc_start: 0.7512 (mtt180) cc_final: 0.7073 (mtt90) REVERT: J 284 ARG cc_start: 0.7492 (ttp80) cc_final: 0.7159 (ttp80) REVERT: J 300 GLU cc_start: 0.6507 (mp0) cc_final: 0.6296 (mp0) REVERT: J 303 MET cc_start: 0.7587 (mmp) cc_final: 0.6015 (mmm) REVERT: J 328 THR cc_start: 0.7334 (t) cc_final: 0.6828 (m) REVERT: J 335 ILE cc_start: 0.7886 (mt) cc_final: 0.7482 (mt) REVERT: J 336 ARG cc_start: 0.7144 (mtp180) cc_final: 0.5410 (mtp180) REVERT: J 340 TYR cc_start: 0.6868 (m-80) cc_final: 0.6396 (m-80) REVERT: J 341 GLN cc_start: 0.6804 (mm-40) cc_final: 0.6415 (mt0) REVERT: J 342 SER cc_start: 0.7750 (OUTLIER) cc_final: 0.7548 (t) REVERT: J 357 VAL cc_start: 0.7510 (t) cc_final: 0.7278 (m) REVERT: J 380 VAL cc_start: 0.8056 (t) cc_final: 0.7628 (p) REVERT: J 382 MET cc_start: 0.6960 (mtt) cc_final: 0.6516 (mtt) REVERT: J 391 THR cc_start: 0.8238 (m) cc_final: 0.7861 (p) REVERT: J 425 ASP cc_start: 0.7573 (m-30) cc_final: 0.7333 (m-30) REVERT: J 451 LEU cc_start: 0.7512 (mp) cc_final: 0.7207 (mp) REVERT: Q 55 LEU cc_start: 0.8383 (mt) cc_final: 0.8133 (mt) REVERT: Q 63 LEU cc_start: 0.8508 (mt) cc_final: 0.8200 (mt) REVERT: Q 90 ASP cc_start: 0.7938 (t0) cc_final: 0.7738 (t0) REVERT: R 59 MET cc_start: 0.7722 (tpp) cc_final: 0.7264 (tpp) REVERT: R 63 ASN cc_start: 0.7779 (t0) cc_final: 0.7443 (t0) REVERT: R 65 PHE cc_start: 0.7975 (t80) cc_final: 0.7703 (t80) REVERT: R 80 LEU cc_start: 0.9018 (mt) cc_final: 0.8809 (mt) REVERT: R 82 HIS cc_start: 0.8058 (t70) cc_final: 0.7577 (t70) REVERT: S 50 TYR cc_start: 0.6686 (t80) cc_final: 0.6376 (t80) REVERT: S 92 GLU cc_start: 0.8000 (mm-30) cc_final: 0.7608 (mm-30) REVERT: T 57 LYS cc_start: 0.8860 (mmmt) cc_final: 0.8355 (mmmt) REVERT: T 69 VAL cc_start: 0.8895 (t) cc_final: 0.8674 (p) REVERT: T 113 GLU cc_start: 0.6440 (tm-30) cc_final: 0.6109 (pp20) REVERT: U 90 MET cc_start: 0.6772 (mmm) cc_final: 0.6105 (mmm) REVERT: U 93 GLN cc_start: 0.7158 (tt0) cc_final: 0.6456 (tp40) REVERT: U 116 ARG cc_start: 0.7782 (mtm110) cc_final: 0.7367 (mtm110) REVERT: U 125 GLN cc_start: 0.8052 (mt0) cc_final: 0.7296 (mm-40) REVERT: U 129 ARG cc_start: 0.8115 (tpt90) cc_final: 0.7874 (tpt90) REVERT: V 36 ARG cc_start: 0.8270 (mtm-85) cc_final: 0.7400 (mtm-85) REVERT: V 50 ILE cc_start: 0.7214 (OUTLIER) cc_final: 0.6970 (mm) REVERT: V 53 GLU cc_start: 0.8190 (tp30) cc_final: 0.7373 (tm-30) REVERT: V 59 LYS cc_start: 0.8706 (mmtp) cc_final: 0.8267 (mmtm) REVERT: V 93 GLN cc_start: 0.8146 (mt0) cc_final: 0.7855 (mt0) REVERT: W 41 TYR cc_start: 0.6274 (m-80) cc_final: 0.6026 (m-80) REVERT: W 96 SER cc_start: 0.8383 (m) cc_final: 0.8097 (p) REVERT: W 116 ARG cc_start: 0.6949 (OUTLIER) cc_final: 0.6350 (ttm170) REVERT: X 36 ARG cc_start: 0.8651 (mtt180) cc_final: 0.8320 (mtt180) REVERT: X 53 GLU cc_start: 0.7885 (tp30) cc_final: 0.7505 (tt0) REVERT: X 62 LEU cc_start: 0.7986 (mt) cc_final: 0.7685 (tt) REVERT: X 67 ARG cc_start: 0.7604 (ttm110) cc_final: 0.7249 (ttm110) outliers start: 126 outliers final: 77 residues processed: 1589 average time/residue: 0.2554 time to fit residues: 639.0712 Evaluate side-chains 1622 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1523 time to evaluate : 1.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 808 SER Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 897 LEU Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2031 GLN Chi-restraints excluded: chain A residue 2058 GLU Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 390 CYS Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 113 GLN Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 353 ASP Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 271 GLU Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain F residue 426 ILE Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 138 ILE Chi-restraints excluded: chain H residue 201 LYS Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 264 ASP Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 110 GLU Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 134 GLU Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 339 SER Chi-restraints excluded: chain J residue 342 SER Chi-restraints excluded: chain J residue 348 ILE Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 411 LEU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain T residue 49 HIS Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain X residue 58 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 408 optimal weight: 6.9990 chunk 38 optimal weight: 0.8980 chunk 379 optimal weight: 4.9990 chunk 345 optimal weight: 3.9990 chunk 265 optimal weight: 1.9990 chunk 165 optimal weight: 0.6980 chunk 173 optimal weight: 8.9990 chunk 426 optimal weight: 6.9990 chunk 455 optimal weight: 0.7980 chunk 450 optimal weight: 0.9990 chunk 217 optimal weight: 0.7980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN G 393 HIS H 240 HIS ** I 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 247 ASN ** I 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 335 ASN I 429 HIS J 245 HIS J 453 ASN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4100 r_free = 0.4100 target = 0.163872 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.139372 restraints weight = 86431.726| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.143625 restraints weight = 42535.923| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3855 r_free = 0.3855 target = 0.146233 restraints weight = 24691.736| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.147892 restraints weight = 16241.357| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 48)----------------| | r_work = 0.3890 r_free = 0.3890 target = 0.149038 restraints weight = 11789.725| |-----------------------------------------------------------------------------| r_work (final): 0.3876 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6714 moved from start: 0.3668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 45655 Z= 0.149 Angle : 0.581 17.799 63116 Z= 0.308 Chirality : 0.041 0.259 7191 Planarity : 0.004 0.086 6880 Dihedral : 22.963 167.760 8907 Min Nonbonded Distance : 1.868 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 3.08 % Allowed : 17.15 % Favored : 79.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.22 (0.12), residues: 4636 helix: 1.55 (0.11), residues: 2293 sheet: -0.05 (0.19), residues: 692 loop : 0.32 (0.15), residues: 1651 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG Q 71 TYR 0.039 0.001 TYR R 83 PHE 0.030 0.001 PHE C 248 TRP 0.032 0.002 TRP A 689 HIS 0.009 0.001 HIS C 19 Details of bonding type rmsd covalent geometry : bond 0.00314 (45647) covalent geometry : angle 0.57930 (63107) hydrogen bonds : bond 0.03917 ( 2220) hydrogen bonds : angle 4.02868 ( 6022) metal coordination : bond 0.00889 ( 8) metal coordination : angle 3.60104 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1664 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1540 time to evaluate : 1.415 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8901 (pt) cc_final: 0.8610 (mm) REVERT: A 628 TRP cc_start: 0.7915 (OUTLIER) cc_final: 0.7552 (t-100) REVERT: A 632 MET cc_start: 0.6059 (mmm) cc_final: 0.5263 (mmm) REVERT: A 635 LYS cc_start: 0.8388 (tppt) cc_final: 0.8072 (mppt) REVERT: A 664 LYS cc_start: 0.8351 (mmtt) cc_final: 0.7920 (mmtt) REVERT: A 685 GLU cc_start: 0.7403 (mm-30) cc_final: 0.6422 (mm-30) REVERT: A 687 LYS cc_start: 0.8579 (mttt) cc_final: 0.8127 (mtpt) REVERT: A 702 GLN cc_start: 0.7963 (mt0) cc_final: 0.7670 (mm-40) REVERT: A 704 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7142 (mt-10) REVERT: A 725 TYR cc_start: 0.6666 (m-80) cc_final: 0.6447 (m-80) REVERT: A 802 GLU cc_start: 0.7454 (mt-10) cc_final: 0.7073 (mt-10) REVERT: A 864 ARG cc_start: 0.7979 (mtp85) cc_final: 0.7417 (mtp180) REVERT: A 896 GLN cc_start: 0.7719 (mm-40) cc_final: 0.7239 (mm-40) REVERT: A 897 LEU cc_start: 0.8396 (tp) cc_final: 0.7955 (tt) REVERT: A 910 ARG cc_start: 0.7114 (mmm-85) cc_final: 0.6732 (mmm-85) REVERT: A 923 PHE cc_start: 0.7430 (t80) cc_final: 0.7101 (t80) REVERT: A 928 LEU cc_start: 0.7965 (tp) cc_final: 0.7688 (tp) REVERT: A 1894 LYS cc_start: 0.7797 (ptpp) cc_final: 0.7320 (ptpp) REVERT: A 1895 ARG cc_start: 0.7423 (ttp-170) cc_final: 0.7085 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7769 (ttp80) cc_final: 0.7477 (ttp80) REVERT: A 1905 PHE cc_start: 0.7914 (t80) cc_final: 0.7391 (t80) REVERT: A 1909 GLU cc_start: 0.7099 (mt-10) cc_final: 0.6451 (mt-10) REVERT: A 1921 GLU cc_start: 0.7642 (mp0) cc_final: 0.7086 (mp0) REVERT: A 1948 PHE cc_start: 0.8274 (t80) cc_final: 0.7922 (t80) REVERT: A 1951 TYR cc_start: 0.7381 (m-80) cc_final: 0.6778 (m-80) REVERT: A 1974 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7134 (mm-30) REVERT: A 2001 PRO cc_start: 0.7938 (Cg_exo) cc_final: 0.7622 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7571 (mt0) cc_final: 0.7192 (mm-40) REVERT: A 2055 LEU cc_start: 0.8176 (mt) cc_final: 0.7959 (mm) REVERT: A 2062 VAL cc_start: 0.8437 (t) cc_final: 0.8055 (p) REVERT: A 2101 LEU cc_start: 0.8519 (mt) cc_final: 0.8300 (mt) REVERT: A 2134 VAL cc_start: 0.8325 (t) cc_final: 0.8052 (m) REVERT: A 2160 ASP cc_start: 0.6765 (m-30) cc_final: 0.6327 (t0) REVERT: A 2164 TYR cc_start: 0.8031 (m-80) cc_final: 0.7455 (m-80) REVERT: A 2173 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7620 (mt-10) REVERT: A 2178 LYS cc_start: 0.8723 (ttmt) cc_final: 0.8431 (tttm) REVERT: A 2185 MET cc_start: 0.7673 (OUTLIER) cc_final: 0.7250 (ppp) REVERT: B 177 LYS cc_start: 0.8280 (tttp) cc_final: 0.7960 (tttp) REVERT: B 183 ASN cc_start: 0.7133 (m-40) cc_final: 0.6484 (m-40) REVERT: B 194 GLU cc_start: 0.7960 (tp30) cc_final: 0.7186 (tp30) REVERT: C 6 LEU cc_start: 0.8778 (tp) cc_final: 0.8430 (tt) REVERT: C 23 SER cc_start: 0.8187 (m) cc_final: 0.7445 (p) REVERT: C 31 ARG cc_start: 0.7276 (mtt180) cc_final: 0.6652 (tpp80) REVERT: C 38 LYS cc_start: 0.7748 (ttmm) cc_final: 0.7285 (ttmm) REVERT: C 41 THR cc_start: 0.6777 (m) cc_final: 0.6349 (t) REVERT: C 71 GLN cc_start: 0.8251 (tp-100) cc_final: 0.7880 (tp-100) REVERT: C 75 TRP cc_start: 0.7788 (m-10) cc_final: 0.7518 (m-10) REVERT: C 131 SER cc_start: 0.8365 (m) cc_final: 0.7829 (p) REVERT: C 158 VAL cc_start: 0.8682 (t) cc_final: 0.8225 (t) REVERT: C 165 LYS cc_start: 0.8470 (ttpp) cc_final: 0.8081 (ttpt) REVERT: C 170 ILE cc_start: 0.8242 (mt) cc_final: 0.7877 (mm) REVERT: C 174 ASN cc_start: 0.7796 (m-40) cc_final: 0.7313 (m-40) REVERT: C 181 THR cc_start: 0.8274 (m) cc_final: 0.7916 (t) REVERT: C 185 LYS cc_start: 0.7256 (mtmt) cc_final: 0.6941 (ttmm) REVERT: C 187 ILE cc_start: 0.8194 (mt) cc_final: 0.7661 (mm) REVERT: C 191 ARG cc_start: 0.7560 (mtt90) cc_final: 0.7350 (mtt180) REVERT: C 198 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7056 (mt-10) REVERT: C 220 MET cc_start: 0.7563 (mmt) cc_final: 0.7126 (tpp) REVERT: C 224 LYS cc_start: 0.8633 (OUTLIER) cc_final: 0.8292 (tmtt) REVERT: C 272 ASN cc_start: 0.7458 (OUTLIER) cc_final: 0.6867 (p0) REVERT: C 273 GLU cc_start: 0.7371 (mp0) cc_final: 0.7057 (mp0) REVERT: C 279 GLU cc_start: 0.7760 (tp30) cc_final: 0.7494 (tp30) REVERT: C 283 ASN cc_start: 0.7966 (m-40) cc_final: 0.7343 (m-40) REVERT: C 291 GLU cc_start: 0.7069 (mt-10) cc_final: 0.6599 (mt-10) REVERT: C 310 GLN cc_start: 0.8319 (mt0) cc_final: 0.7910 (mt0) REVERT: C 332 ARG cc_start: 0.7702 (tpt-90) cc_final: 0.7273 (tpt-90) REVERT: C 341 THR cc_start: 0.8237 (m) cc_final: 0.7976 (t) REVERT: C 350 VAL cc_start: 0.8196 (t) cc_final: 0.7830 (m) REVERT: C 373 GLU cc_start: 0.7632 (mp0) cc_final: 0.7419 (mp0) REVERT: C 389 VAL cc_start: 0.8229 (OUTLIER) cc_final: 0.7906 (t) REVERT: C 390 CYS cc_start: 0.8179 (OUTLIER) cc_final: 0.7402 (p) REVERT: D 25 GLN cc_start: 0.8095 (tp40) cc_final: 0.7333 (tp40) REVERT: D 30 ARG cc_start: 0.7546 (ttm110) cc_final: 0.7320 (ttm110) REVERT: D 35 LEU cc_start: 0.7870 (mt) cc_final: 0.7604 (mm) REVERT: D 36 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7268 (mm-30) REVERT: D 37 ASN cc_start: 0.7563 (m-40) cc_final: 0.6976 (m-40) REVERT: D 85 GLN cc_start: 0.7602 (mp10) cc_final: 0.7359 (mp10) REVERT: D 90 GLU cc_start: 0.7270 (tm-30) cc_final: 0.6897 (tm-30) REVERT: D 105 CYS cc_start: 0.8003 (t) cc_final: 0.7707 (m) REVERT: D 134 ARG cc_start: 0.7425 (mmm160) cc_final: 0.7205 (mmm160) REVERT: E 21 VAL cc_start: 0.7683 (t) cc_final: 0.7285 (p) REVERT: E 39 LEU cc_start: 0.7213 (mp) cc_final: 0.6958 (mp) REVERT: E 61 MET cc_start: 0.7196 (mmm) cc_final: 0.6905 (mmm) REVERT: E 68 LEU cc_start: 0.7730 (mt) cc_final: 0.7422 (mm) REVERT: E 85 GLN cc_start: 0.7519 (mm-40) cc_final: 0.7189 (mm-40) REVERT: E 86 GLU cc_start: 0.7508 (mm-30) cc_final: 0.7049 (mm-30) REVERT: E 101 VAL cc_start: 0.8386 (m) cc_final: 0.7867 (p) REVERT: E 107 LYS cc_start: 0.6956 (pttt) cc_final: 0.6643 (ptpt) REVERT: E 110 GLU cc_start: 0.7533 (tp30) cc_final: 0.7180 (tp30) REVERT: E 128 LYS cc_start: 0.8259 (mmtt) cc_final: 0.7970 (mmtt) REVERT: E 129 GLU cc_start: 0.7214 (mt-10) cc_final: 0.6915 (mt-10) REVERT: E 137 GLU cc_start: 0.6904 (tt0) cc_final: 0.6647 (tt0) REVERT: E 168 LYS cc_start: 0.7623 (ttmt) cc_final: 0.7039 (ttmt) REVERT: E 203 GLN cc_start: 0.7026 (mt0) cc_final: 0.6794 (mm-40) REVERT: E 216 GLU cc_start: 0.6503 (tt0) cc_final: 0.6137 (tt0) REVERT: E 245 VAL cc_start: 0.8051 (t) cc_final: 0.7813 (m) REVERT: E 274 LYS cc_start: 0.8401 (tttt) cc_final: 0.7789 (tttt) REVERT: E 276 ARG cc_start: 0.7497 (mtt90) cc_final: 0.7191 (ttm-80) REVERT: E 278 GLU cc_start: 0.7365 (mm-30) cc_final: 0.7142 (mm-30) REVERT: E 280 ASN cc_start: 0.7870 (m-40) cc_final: 0.7494 (m110) REVERT: E 284 ASN cc_start: 0.7641 (m-40) cc_final: 0.6963 (m-40) REVERT: E 285 LYS cc_start: 0.7708 (ttmm) cc_final: 0.7315 (ttmm) REVERT: E 288 ASP cc_start: 0.7231 (m-30) cc_final: 0.6782 (m-30) REVERT: E 295 VAL cc_start: 0.7791 (OUTLIER) cc_final: 0.7352 (p) REVERT: E 317 ARG cc_start: 0.7299 (ttt-90) cc_final: 0.6935 (ttt180) REVERT: E 338 ILE cc_start: 0.7747 (OUTLIER) cc_final: 0.7528 (mm) REVERT: E 353 ASP cc_start: 0.7411 (OUTLIER) cc_final: 0.6992 (t0) REVERT: E 356 ASP cc_start: 0.6597 (t0) cc_final: 0.6146 (t70) REVERT: E 364 MET cc_start: 0.6806 (mtm) cc_final: 0.6242 (mmm) REVERT: E 367 THR cc_start: 0.7859 (p) cc_final: 0.7287 (t) REVERT: E 369 GLN cc_start: 0.7825 (mp10) cc_final: 0.7207 (mp10) REVERT: E 372 LYS cc_start: 0.8292 (mtpt) cc_final: 0.7934 (mtpt) REVERT: E 378 ARG cc_start: 0.7844 (mmm160) cc_final: 0.7448 (mmm160) REVERT: E 389 GLU cc_start: 0.7859 (tt0) cc_final: 0.7199 (tt0) REVERT: E 418 LYS cc_start: 0.8171 (ttmm) cc_final: 0.7968 (ttmm) REVERT: E 427 LYS cc_start: 0.7939 (OUTLIER) cc_final: 0.7355 (tttp) REVERT: E 445 LYS cc_start: 0.7986 (mmtp) cc_final: 0.7467 (mmtp) REVERT: F 20 GLU cc_start: 0.7142 (mt-10) cc_final: 0.6881 (mt-10) REVERT: F 38 GLU cc_start: 0.7401 (mm-30) cc_final: 0.6933 (mm-30) REVERT: F 44 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.7066 (tt0) REVERT: F 46 MET cc_start: 0.6804 (mmm) cc_final: 0.6510 (mmm) REVERT: F 88 MET cc_start: 0.7459 (mmp) cc_final: 0.7231 (mmp) REVERT: F 99 PRO cc_start: 0.8219 (Cg_exo) cc_final: 0.7990 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7332 (mt-10) cc_final: 0.6933 (mt-10) REVERT: F 113 MET cc_start: 0.6989 (ptp) cc_final: 0.6456 (ptm) REVERT: F 115 LYS cc_start: 0.7418 (mtmt) cc_final: 0.6984 (mtmt) REVERT: F 125 ARG cc_start: 0.6899 (mtm-85) cc_final: 0.6650 (ttm110) REVERT: F 144 GLU cc_start: 0.6976 (tt0) cc_final: 0.6572 (tt0) REVERT: F 147 ILE cc_start: 0.7793 (mt) cc_final: 0.7518 (mt) REVERT: F 167 GLU cc_start: 0.7438 (mt-10) cc_final: 0.7148 (mt-10) REVERT: F 168 MET cc_start: 0.5510 (mtp) cc_final: 0.5292 (mtp) REVERT: F 180 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7217 (mm-30) REVERT: F 183 THR cc_start: 0.8275 (m) cc_final: 0.7840 (p) REVERT: F 184 LYS cc_start: 0.8317 (mmtm) cc_final: 0.7691 (mmtm) REVERT: F 201 LYS cc_start: 0.7799 (tttp) cc_final: 0.7394 (tttp) REVERT: F 234 LYS cc_start: 0.7810 (mttt) cc_final: 0.7481 (mttt) REVERT: F 235 ARG cc_start: 0.6849 (ttt90) cc_final: 0.6395 (ttm-80) REVERT: F 236 LYS cc_start: 0.7981 (mmtp) cc_final: 0.7698 (mmtp) REVERT: F 261 PHE cc_start: 0.7488 (m-80) cc_final: 0.7205 (m-80) REVERT: F 268 ILE cc_start: 0.6914 (mt) cc_final: 0.6593 (mt) REVERT: F 274 GLU cc_start: 0.7193 (mm-30) cc_final: 0.6931 (mm-30) REVERT: F 275 GLN cc_start: 0.7891 (tt0) cc_final: 0.7671 (tt0) REVERT: F 308 SER cc_start: 0.8028 (m) cc_final: 0.7299 (p) REVERT: F 314 ARG cc_start: 0.7363 (mmt90) cc_final: 0.6435 (mmt90) REVERT: F 326 MET cc_start: 0.8088 (mtt) cc_final: 0.7711 (mtm) REVERT: F 328 THR cc_start: 0.7430 (t) cc_final: 0.6699 (p) REVERT: F 341 GLN cc_start: 0.7952 (mm110) cc_final: 0.7374 (mm110) REVERT: F 342 SER cc_start: 0.7957 (t) cc_final: 0.7402 (p) REVERT: F 357 VAL cc_start: 0.7814 (t) cc_final: 0.7518 (p) REVERT: F 364 GLU cc_start: 0.7389 (tt0) cc_final: 0.7187 (tt0) REVERT: F 366 ASP cc_start: 0.7661 (m-30) cc_final: 0.7170 (m-30) REVERT: F 368 LYS cc_start: 0.8272 (ttmt) cc_final: 0.7653 (mtpp) REVERT: F 378 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7128 (mt-10) REVERT: F 379 ASP cc_start: 0.7290 (t0) cc_final: 0.6864 (t0) REVERT: F 381 GLU cc_start: 0.7159 (mm-30) cc_final: 0.6926 (mm-30) REVERT: F 392 ARG cc_start: 0.7039 (ttp-110) cc_final: 0.6217 (ttp-110) REVERT: F 396 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6278 (mt-10) REVERT: F 404 GLN cc_start: 0.7677 (mt0) cc_final: 0.7312 (mt0) REVERT: F 414 ARG cc_start: 0.7548 (mtm180) cc_final: 0.7227 (mtm180) REVERT: F 415 LYS cc_start: 0.8381 (tptt) cc_final: 0.8164 (tptt) REVERT: F 427 LYS cc_start: 0.7821 (mmtt) cc_final: 0.7413 (mmtt) REVERT: F 431 SER cc_start: 0.7888 (m) cc_final: 0.7499 (p) REVERT: G 15 ILE cc_start: 0.8175 (mt) cc_final: 0.7942 (mm) REVERT: G 26 LEU cc_start: 0.8344 (mt) cc_final: 0.7836 (mt) REVERT: G 33 LYS cc_start: 0.7723 (mtmt) cc_final: 0.7026 (mtmt) REVERT: G 37 SER cc_start: 0.7636 (m) cc_final: 0.6717 (t) REVERT: G 40 VAL cc_start: 0.8031 (t) cc_final: 0.7669 (m) REVERT: G 47 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6706 (mt-10) REVERT: G 54 GLU cc_start: 0.7485 (mm-30) cc_final: 0.7242 (mm-30) REVERT: G 85 GLN cc_start: 0.7373 (mm-40) cc_final: 0.6952 (mm-40) REVERT: G 90 LYS cc_start: 0.8611 (tptm) cc_final: 0.8110 (tptm) REVERT: G 107 LYS cc_start: 0.7407 (pttt) cc_final: 0.7129 (ptpt) REVERT: G 108 LYS cc_start: 0.7644 (mtmt) cc_final: 0.7201 (mtmt) REVERT: G 112 LEU cc_start: 0.7845 (mt) cc_final: 0.7406 (mt) REVERT: G 116 PHE cc_start: 0.7783 (m-80) cc_final: 0.7539 (m-80) REVERT: G 117 ARG cc_start: 0.8039 (mmm160) cc_final: 0.7673 (mmm-85) REVERT: G 134 GLU cc_start: 0.7633 (tt0) cc_final: 0.7019 (tt0) REVERT: G 147 MET cc_start: 0.2984 (OUTLIER) cc_final: 0.2512 (ttp) REVERT: G 162 LYS cc_start: 0.7489 (ttmt) cc_final: 0.6908 (tmmt) REVERT: G 183 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7020 (mm-30) REVERT: G 201 LYS cc_start: 0.7264 (mttm) cc_final: 0.6965 (mttm) REVERT: G 212 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7624 (mm-30) REVERT: G 215 LEU cc_start: 0.8169 (tp) cc_final: 0.7917 (mp) REVERT: G 219 GLU cc_start: 0.7524 (tp30) cc_final: 0.6684 (tp30) REVERT: G 251 GLN cc_start: 0.6407 (mt0) cc_final: 0.6111 (mt0) REVERT: G 254 GLN cc_start: 0.7137 (mm-40) cc_final: 0.6314 (mm-40) REVERT: G 259 MET cc_start: 0.7240 (mmp) cc_final: 0.6421 (mmt) REVERT: G 260 MET cc_start: 0.7522 (mmt) cc_final: 0.7137 (mmt) REVERT: G 262 GLN cc_start: 0.7904 (mt0) cc_final: 0.7370 (mt0) REVERT: G 264 MET cc_start: 0.6670 (mmm) cc_final: 0.6316 (mmm) REVERT: G 276 ARG cc_start: 0.7115 (mtt90) cc_final: 0.6482 (mtt90) REVERT: G 283 VAL cc_start: 0.7997 (t) cc_final: 0.7696 (m) REVERT: G 311 CYS cc_start: 0.7816 (m) cc_final: 0.7401 (m) REVERT: G 320 GLU cc_start: 0.6653 (mt-10) cc_final: 0.6449 (tt0) REVERT: G 322 SER cc_start: 0.8303 (p) cc_final: 0.7935 (t) REVERT: G 359 MET cc_start: 0.6578 (mtm) cc_final: 0.6094 (mtm) REVERT: G 364 MET cc_start: 0.6432 (mmm) cc_final: 0.6231 (mmt) REVERT: G 369 GLN cc_start: 0.8364 (mp10) cc_final: 0.8004 (mp10) REVERT: G 372 LYS cc_start: 0.8447 (ttmt) cc_final: 0.7915 (ttmt) REVERT: G 374 ILE cc_start: 0.7754 (mt) cc_final: 0.7411 (tt) REVERT: G 375 ILE cc_start: 0.8250 (mt) cc_final: 0.8042 (mm) REVERT: G 377 ILE cc_start: 0.8089 (mt) cc_final: 0.7748 (mm) REVERT: G 404 ARG cc_start: 0.7269 (mtt90) cc_final: 0.6266 (mtt90) REVERT: G 427 LYS cc_start: 0.7590 (tttp) cc_final: 0.7124 (tttp) REVERT: G 431 GLU cc_start: 0.7449 (mt-10) cc_final: 0.6761 (mt-10) REVERT: G 435 GLU cc_start: 0.6976 (mt-10) cc_final: 0.6607 (mt-10) REVERT: G 445 LYS cc_start: 0.7100 (mttm) cc_final: 0.6716 (mttm) REVERT: H 33 LEU cc_start: 0.7713 (OUTLIER) cc_final: 0.7419 (mt) REVERT: H 37 LEU cc_start: 0.7916 (mt) cc_final: 0.6653 (tt) REVERT: H 53 ARG cc_start: 0.7459 (mtm180) cc_final: 0.7139 (mtp180) REVERT: H 83 LYS cc_start: 0.7902 (mtmm) cc_final: 0.7450 (mtmm) REVERT: H 98 THR cc_start: 0.7979 (m) cc_final: 0.7762 (t) REVERT: H 101 THR cc_start: 0.7684 (m) cc_final: 0.7118 (t) REVERT: H 117 GLU cc_start: 0.7195 (tp30) cc_final: 0.6994 (tp30) REVERT: H 121 GLN cc_start: 0.7751 (mt0) cc_final: 0.6104 (mt0) REVERT: H 125 ARG cc_start: 0.7458 (mtm-85) cc_final: 0.6614 (mtm-85) REVERT: H 133 GLU cc_start: 0.7354 (tt0) cc_final: 0.7151 (tt0) REVERT: H 135 THR cc_start: 0.8134 (m) cc_final: 0.7148 (p) REVERT: H 178 MET cc_start: 0.7616 (tpp) cc_final: 0.6727 (tpp) REVERT: H 184 LYS cc_start: 0.8274 (ttpt) cc_final: 0.7961 (ttpt) REVERT: H 186 LYS cc_start: 0.8008 (ttpt) cc_final: 0.7702 (ttpt) REVERT: H 197 LYS cc_start: 0.8334 (mtpt) cc_final: 0.8130 (mttt) REVERT: H 203 SER cc_start: 0.7938 (OUTLIER) cc_final: 0.7627 (p) REVERT: H 218 MET cc_start: 0.6852 (mtp) cc_final: 0.6555 (mtp) REVERT: H 220 SER cc_start: 0.7461 (p) cc_final: 0.7027 (t) REVERT: H 229 ASP cc_start: 0.6816 (p0) cc_final: 0.6428 (p0) REVERT: H 235 ARG cc_start: 0.7190 (mtt180) cc_final: 0.6450 (mtt180) REVERT: H 236 LYS cc_start: 0.7527 (ttpt) cc_final: 0.6682 (ptmt) REVERT: H 238 VAL cc_start: 0.7759 (t) cc_final: 0.7366 (m) REVERT: H 274 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7113 (mt-10) REVERT: H 285 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7223 (tt0) REVERT: H 286 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7465 (mt-10) REVERT: H 297 PHE cc_start: 0.7603 (t80) cc_final: 0.7400 (t80) REVERT: H 300 GLU cc_start: 0.7154 (mt-10) cc_final: 0.6741 (mt-10) REVERT: H 310 SER cc_start: 0.7957 (m) cc_final: 0.7597 (p) REVERT: H 317 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7176 (mt-10) REVERT: H 319 ASP cc_start: 0.7121 (p0) cc_final: 0.6828 (p0) REVERT: H 320 MET cc_start: 0.6674 (mmm) cc_final: 0.6364 (mmm) REVERT: H 341 GLN cc_start: 0.6850 (mm110) cc_final: 0.6475 (mm-40) REVERT: H 342 SER cc_start: 0.7139 (m) cc_final: 0.6451 (p) REVERT: H 353 ARG cc_start: 0.7172 (mtt90) cc_final: 0.6413 (mtt90) REVERT: H 381 GLU cc_start: 0.7344 (mm-30) cc_final: 0.7027 (mm-30) REVERT: H 385 ASP cc_start: 0.7739 (m-30) cc_final: 0.7506 (m-30) REVERT: H 410 SER cc_start: 0.7927 (t) cc_final: 0.7577 (p) REVERT: H 414 ARG cc_start: 0.7583 (ttp-110) cc_final: 0.7270 (ttp-110) REVERT: H 428 ARG cc_start: 0.7632 (tpt-90) cc_final: 0.7348 (tmt-80) REVERT: H 437 SER cc_start: 0.7103 (m) cc_final: 0.6719 (p) REVERT: H 438 ARG cc_start: 0.7473 (mtm180) cc_final: 0.7162 (mtm180) REVERT: H 441 GLN cc_start: 0.8049 (mt0) cc_final: 0.7827 (mt0) REVERT: H 444 LYS cc_start: 0.8183 (mttp) cc_final: 0.7627 (mttp) REVERT: I 24 LEU cc_start: 0.7399 (mt) cc_final: 0.7126 (mt) REVERT: I 43 GLU cc_start: 0.7455 (mp0) cc_final: 0.6870 (mp0) REVERT: I 47 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7450 (mt-10) REVERT: I 49 CYS cc_start: 0.8486 (m) cc_final: 0.7844 (m) REVERT: I 68 LEU cc_start: 0.8015 (mt) cc_final: 0.7660 (mp) REVERT: I 74 THR cc_start: 0.6614 (p) cc_final: 0.6398 (p) REVERT: I 101 VAL cc_start: 0.7385 (m) cc_final: 0.6848 (p) REVERT: I 113 MET cc_start: 0.6764 (tpp) cc_final: 0.6531 (tpp) REVERT: I 117 ARG cc_start: 0.7335 (mmm160) cc_final: 0.6828 (mtp85) REVERT: I 123 ARG cc_start: 0.7394 (ttm110) cc_final: 0.6657 (tpp80) REVERT: I 124 ILE cc_start: 0.7943 (mt) cc_final: 0.7318 (tt) REVERT: I 125 LYS cc_start: 0.7852 (ttpp) cc_final: 0.7361 (ttpt) REVERT: I 126 GLU cc_start: 0.7439 (tt0) cc_final: 0.7222 (tt0) REVERT: I 137 GLU cc_start: 0.7440 (tt0) cc_final: 0.6734 (tt0) REVERT: I 162 LYS cc_start: 0.7756 (ttmt) cc_final: 0.7045 (tttp) REVERT: I 171 LYS cc_start: 0.8292 (ttmt) cc_final: 0.8090 (ttmt) REVERT: I 194 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6718 (mt-10) REVERT: I 216 GLU cc_start: 0.6814 (tt0) cc_final: 0.6518 (tt0) REVERT: I 232 LYS cc_start: 0.7906 (tttp) cc_final: 0.7580 (tttp) REVERT: I 233 GLU cc_start: 0.7123 (tt0) cc_final: 0.6732 (tt0) REVERT: I 256 ILE cc_start: 0.7356 (tp) cc_final: 0.6826 (tp) REVERT: I 260 MET cc_start: 0.7485 (mtp) cc_final: 0.6815 (mtp) REVERT: I 262 GLN cc_start: 0.7326 (mt0) cc_final: 0.6897 (mm-40) REVERT: I 281 LYS cc_start: 0.8216 (mttt) cc_final: 0.7943 (mttt) REVERT: I 285 LYS cc_start: 0.8174 (tttp) cc_final: 0.7777 (tttp) REVERT: I 286 TYR cc_start: 0.8129 (m-80) cc_final: 0.7638 (m-80) REVERT: I 287 ILE cc_start: 0.8370 (mt) cc_final: 0.8079 (tt) REVERT: I 306 MET cc_start: 0.7684 (mmm) cc_final: 0.7467 (mmp) REVERT: I 310 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6711 (mt-10) REVERT: I 314 TYR cc_start: 0.7687 (t80) cc_final: 0.7382 (t80) REVERT: I 319 LEU cc_start: 0.7672 (mt) cc_final: 0.7359 (mt) REVERT: I 320 GLU cc_start: 0.7078 (mt-10) cc_final: 0.6842 (mt-10) REVERT: I 326 ILE cc_start: 0.8080 (mm) cc_final: 0.7799 (mp) REVERT: I 357 ARG cc_start: 0.7400 (mtt90) cc_final: 0.7108 (mtt90) REVERT: I 359 MET cc_start: 0.6752 (mtm) cc_final: 0.6510 (mtm) REVERT: I 370 GLU cc_start: 0.7344 (mt-10) cc_final: 0.6608 (mt-10) REVERT: I 372 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7567 (tppt) REVERT: I 396 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7143 (mt-10) REVERT: I 400 LYS cc_start: 0.7930 (mtpp) cc_final: 0.7475 (mtpp) REVERT: I 434 SER cc_start: 0.7320 (p) cc_final: 0.7050 (p) REVERT: I 435 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7406 (mm-30) REVERT: J 38 GLU cc_start: 0.7229 (mm-30) cc_final: 0.6733 (mm-30) REVERT: J 40 ARG cc_start: 0.7171 (mtt90) cc_final: 0.6709 (mtt90) REVERT: J 46 MET cc_start: 0.6682 (mmt) cc_final: 0.5994 (mmt) REVERT: J 49 GLN cc_start: 0.7326 (mt0) cc_final: 0.6904 (mt0) REVERT: J 71 ARG cc_start: 0.6808 (mmm-85) cc_final: 0.6591 (mmm-85) REVERT: J 81 THR cc_start: 0.6624 (m) cc_final: 0.5870 (p) REVERT: J 86 ILE cc_start: 0.7256 (mm) cc_final: 0.6935 (tp) REVERT: J 98 THR cc_start: 0.7868 (m) cc_final: 0.7643 (p) REVERT: J 130 ARG cc_start: 0.7251 (ttm170) cc_final: 0.6794 (ttm170) REVERT: J 162 THR cc_start: 0.7725 (m) cc_final: 0.7420 (m) REVERT: J 169 GLU cc_start: 0.7183 (tt0) cc_final: 0.6930 (tt0) REVERT: J 178 MET cc_start: 0.7940 (tpp) cc_final: 0.6971 (tpp) REVERT: J 180 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7057 (mt-10) REVERT: J 182 LEU cc_start: 0.7992 (mt) cc_final: 0.7768 (mt) REVERT: J 183 THR cc_start: 0.7426 (m) cc_final: 0.7076 (p) REVERT: J 242 VAL cc_start: 0.7738 (t) cc_final: 0.7136 (p) REVERT: J 244 LEU cc_start: 0.7757 (mt) cc_final: 0.7406 (mt) REVERT: J 246 GLU cc_start: 0.7404 (mt-10) cc_final: 0.6809 (mt-10) REVERT: J 248 ASP cc_start: 0.7666 (m-30) cc_final: 0.7233 (m-30) REVERT: J 253 ARG cc_start: 0.7292 (ptt-90) cc_final: 0.7074 (ptt-90) REVERT: J 273 ARG cc_start: 0.7477 (mtt180) cc_final: 0.7261 (mtt90) REVERT: J 284 ARG cc_start: 0.7507 (ttp80) cc_final: 0.7293 (ttp80) REVERT: J 285 GLU cc_start: 0.7288 (mm-30) cc_final: 0.6932 (mm-30) REVERT: J 328 THR cc_start: 0.7244 (t) cc_final: 0.6877 (m) REVERT: J 336 ARG cc_start: 0.7134 (mtp180) cc_final: 0.5963 (mtp180) REVERT: J 340 TYR cc_start: 0.6888 (m-80) cc_final: 0.6341 (m-80) REVERT: J 341 GLN cc_start: 0.6804 (mm-40) cc_final: 0.6415 (mt0) REVERT: J 342 SER cc_start: 0.7739 (OUTLIER) cc_final: 0.7539 (t) REVERT: J 351 LEU cc_start: 0.8012 (mt) cc_final: 0.7762 (tp) REVERT: J 378 GLU cc_start: 0.6264 (mt-10) cc_final: 0.5724 (mp0) REVERT: J 380 VAL cc_start: 0.8039 (t) cc_final: 0.7621 (p) REVERT: J 382 MET cc_start: 0.6933 (mtt) cc_final: 0.6496 (mtt) REVERT: J 391 THR cc_start: 0.8235 (m) cc_final: 0.7839 (p) REVERT: J 415 LYS cc_start: 0.8453 (tptt) cc_final: 0.8216 (tptt) REVERT: J 425 ASP cc_start: 0.7554 (m-30) cc_final: 0.7326 (m-30) REVERT: J 451 LEU cc_start: 0.7531 (mp) cc_final: 0.7214 (mp) REVERT: Q 55 LEU cc_start: 0.8346 (mt) cc_final: 0.8109 (mt) REVERT: Q 57 TYR cc_start: 0.7813 (t80) cc_final: 0.7380 (t80) REVERT: Q 63 LEU cc_start: 0.8430 (mt) cc_final: 0.8089 (mt) REVERT: Q 90 ASP cc_start: 0.7998 (t0) cc_final: 0.7798 (t0) REVERT: R 59 MET cc_start: 0.7692 (tpp) cc_final: 0.7183 (tpp) REVERT: R 63 ASN cc_start: 0.7744 (t0) cc_final: 0.7431 (t0) REVERT: R 65 PHE cc_start: 0.7964 (t80) cc_final: 0.7687 (t80) REVERT: R 73 ILE cc_start: 0.8741 (mt) cc_final: 0.8319 (tp) REVERT: R 80 LEU cc_start: 0.9012 (mt) cc_final: 0.8799 (mt) REVERT: R 82 HIS cc_start: 0.8017 (t70) cc_final: 0.7541 (t70) REVERT: S 50 TYR cc_start: 0.6659 (t80) cc_final: 0.6329 (t80) REVERT: S 92 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7558 (mm-30) REVERT: T 57 LYS cc_start: 0.8845 (mmmt) cc_final: 0.8352 (mmmt) REVERT: T 69 VAL cc_start: 0.8832 (t) cc_final: 0.8608 (p) REVERT: T 93 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6238 (mp0) REVERT: T 113 GLU cc_start: 0.6485 (tm-30) cc_final: 0.6156 (pp20) REVERT: U 90 MET cc_start: 0.6721 (mmm) cc_final: 0.6078 (mmm) REVERT: U 93 GLN cc_start: 0.7162 (tt0) cc_final: 0.6441 (tp40) REVERT: U 116 ARG cc_start: 0.7780 (mtm110) cc_final: 0.7312 (mtm110) REVERT: U 125 GLN cc_start: 0.7980 (mt0) cc_final: 0.7198 (mm-40) REVERT: U 129 ARG cc_start: 0.8104 (tpt90) cc_final: 0.7848 (tpt90) REVERT: V 50 ILE cc_start: 0.7203 (OUTLIER) cc_final: 0.6963 (mm) REVERT: V 53 GLU cc_start: 0.8165 (tp30) cc_final: 0.7344 (tm-30) REVERT: V 55 ARG cc_start: 0.7833 (mmm-85) cc_final: 0.7255 (mmm-85) REVERT: V 93 GLN cc_start: 0.8056 (mt0) cc_final: 0.7757 (mt0) REVERT: W 41 TYR cc_start: 0.6180 (m-80) cc_final: 0.5933 (m-80) REVERT: W 96 SER cc_start: 0.8376 (m) cc_final: 0.8089 (p) REVERT: W 116 ARG cc_start: 0.6926 (OUTLIER) cc_final: 0.6358 (ttm170) REVERT: X 36 ARG cc_start: 0.8616 (mtt180) cc_final: 0.8330 (mtt180) REVERT: X 62 LEU cc_start: 0.7960 (mt) cc_final: 0.7708 (tt) REVERT: X 67 ARG cc_start: 0.7572 (ttm110) cc_final: 0.7220 (ttm110) outliers start: 124 outliers final: 79 residues processed: 1574 average time/residue: 0.2994 time to fit residues: 736.7670 Evaluate side-chains 1608 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1510 time to evaluate : 1.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 628 TRP Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 808 SER Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2031 GLN Chi-restraints excluded: chain A residue 2035 LEU Chi-restraints excluded: chain A residue 2080 THR Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 390 CYS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 113 GLN Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 353 ASP Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain F residue 44 GLN Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 316 LEU Chi-restraints excluded: chain F residue 333 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain F residue 426 ILE Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 264 ASP Chi-restraints excluded: chain H residue 270 SER Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 424 ASP Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 342 SER Chi-restraints excluded: chain J residue 348 ILE Chi-restraints excluded: chain J residue 356 ILE Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain X residue 58 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 318 optimal weight: 4.9990 chunk 274 optimal weight: 0.0770 chunk 130 optimal weight: 2.9990 chunk 67 optimal weight: 0.7980 chunk 340 optimal weight: 6.9990 chunk 287 optimal weight: 0.9990 chunk 474 optimal weight: 6.9990 chunk 197 optimal weight: 0.7980 chunk 254 optimal weight: 10.0000 chunk 201 optimal weight: 0.8980 chunk 442 optimal weight: 8.9990 overall best weight: 0.7140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2175 ASN C 194 HIS ** E 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 453 ASN G 247 ASN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 393 HIS H 240 HIS ** I 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 247 ASN I 284 ASN J 245 HIS ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4103 r_free = 0.4103 target = 0.164168 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3768 r_free = 0.3768 target = 0.139620 restraints weight = 86545.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.143845 restraints weight = 42630.186| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3858 r_free = 0.3858 target = 0.146471 restraints weight = 24810.494| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.148137 restraints weight = 16330.769| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3894 r_free = 0.3894 target = 0.149296 restraints weight = 11867.354| |-----------------------------------------------------------------------------| r_work (final): 0.3880 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6709 moved from start: 0.3835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 45655 Z= 0.140 Angle : 0.570 14.559 63116 Z= 0.303 Chirality : 0.041 0.338 7191 Planarity : 0.004 0.096 6880 Dihedral : 22.927 168.165 8907 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 3.10 % Allowed : 18.21 % Favored : 78.68 % 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 aren not related in a simple way. whole: 1.30 (0.12), residues: 4636 helix: 1.62 (0.11), residues: 2295 sheet: -0.02 (0.19), residues: 683 loop : 0.33 (0.15), residues: 1658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.000 ARG B 185 TYR 0.055 0.001 TYR X 88 PHE 0.029 0.001 PHE A2065 TRP 0.028 0.002 TRP A 689 HIS 0.007 0.001 HIS C 19 Details of bonding type rmsd covalent geometry : bond 0.00295 (45647) covalent geometry : angle 0.56850 (63107) hydrogen bonds : bond 0.03831 ( 2220) hydrogen bonds : angle 3.97108 ( 6022) metal coordination : bond 0.00864 ( 8) metal coordination : angle 3.41901 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1660 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 1535 time to evaluate : 1.471 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8889 (pt) cc_final: 0.8621 (mm) REVERT: A 635 LYS cc_start: 0.8420 (tppt) cc_final: 0.8087 (mppt) REVERT: A 685 GLU cc_start: 0.7335 (mm-30) cc_final: 0.6410 (mm-30) REVERT: A 687 LYS cc_start: 0.8570 (mttt) cc_final: 0.8177 (mttt) REVERT: A 702 GLN cc_start: 0.7963 (mt0) cc_final: 0.7678 (mm-40) REVERT: A 704 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7163 (mt-10) REVERT: A 733 GLN cc_start: 0.7857 (mm110) cc_final: 0.7564 (mm-40) REVERT: A 788 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8276 (tp) REVERT: A 802 GLU cc_start: 0.7487 (mt-10) cc_final: 0.7075 (mt-10) REVERT: A 864 ARG cc_start: 0.8000 (mtp85) cc_final: 0.7592 (mtp180) REVERT: A 897 LEU cc_start: 0.8376 (tp) cc_final: 0.8165 (tp) REVERT: A 910 ARG cc_start: 0.7075 (mmm-85) cc_final: 0.6768 (mmm-85) REVERT: A 923 PHE cc_start: 0.7418 (t80) cc_final: 0.7086 (t80) REVERT: A 928 LEU cc_start: 0.7925 (tp) cc_final: 0.7644 (tp) REVERT: A 1894 LYS cc_start: 0.7793 (ptpp) cc_final: 0.7299 (ptpp) REVERT: A 1895 ARG cc_start: 0.7456 (ttp-170) cc_final: 0.7109 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7757 (ttp80) cc_final: 0.7441 (ttp80) REVERT: A 1905 PHE cc_start: 0.7909 (t80) cc_final: 0.7402 (t80) REVERT: A 1909 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6432 (mt-10) REVERT: A 1921 GLU cc_start: 0.7620 (mp0) cc_final: 0.7142 (mp0) REVERT: A 1948 PHE cc_start: 0.8270 (t80) cc_final: 0.7857 (t80) REVERT: A 1951 TYR cc_start: 0.7389 (m-80) cc_final: 0.6734 (m-80) REVERT: A 1974 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7137 (mm-30) REVERT: A 2001 PRO cc_start: 0.7905 (Cg_exo) cc_final: 0.7585 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7573 (mt0) cc_final: 0.7198 (mm-40) REVERT: A 2055 LEU cc_start: 0.8227 (mt) cc_final: 0.7903 (mm) REVERT: A 2062 VAL cc_start: 0.8369 (t) cc_final: 0.8009 (p) REVERT: A 2101 LEU cc_start: 0.8518 (mt) cc_final: 0.8288 (mt) REVERT: A 2134 VAL cc_start: 0.8313 (t) cc_final: 0.8045 (m) REVERT: A 2147 GLN cc_start: 0.8052 (mt0) cc_final: 0.7812 (tt0) REVERT: A 2160 ASP cc_start: 0.6787 (m-30) cc_final: 0.6370 (t0) REVERT: A 2164 TYR cc_start: 0.8023 (m-80) cc_final: 0.7428 (m-80) REVERT: A 2173 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7557 (mt-10) REVERT: A 2178 LYS cc_start: 0.8711 (ttmt) cc_final: 0.8242 (tttm) REVERT: A 2182 GLN cc_start: 0.8274 (mt0) cc_final: 0.7954 (mt0) REVERT: A 2185 MET cc_start: 0.7661 (OUTLIER) cc_final: 0.7258 (ppp) REVERT: B 177 LYS cc_start: 0.8368 (tttp) cc_final: 0.8046 (tttp) REVERT: B 183 ASN cc_start: 0.7015 (m-40) cc_final: 0.6541 (m-40) REVERT: B 194 GLU cc_start: 0.7979 (tp30) cc_final: 0.7212 (tp30) REVERT: B 214 TYR cc_start: 0.7522 (t80) cc_final: 0.6872 (t80) REVERT: C 6 LEU cc_start: 0.8788 (tp) cc_final: 0.8431 (tt) REVERT: C 23 SER cc_start: 0.8135 (m) cc_final: 0.7485 (p) REVERT: C 31 ARG cc_start: 0.7237 (mtt180) cc_final: 0.6627 (tpp80) REVERT: C 38 LYS cc_start: 0.7821 (ttmm) cc_final: 0.7351 (ttmm) REVERT: C 41 THR cc_start: 0.6851 (m) cc_final: 0.6471 (t) REVERT: C 71 GLN cc_start: 0.8253 (tp-100) cc_final: 0.7944 (tp-100) REVERT: C 75 TRP cc_start: 0.7856 (m-10) cc_final: 0.7595 (m-10) REVERT: C 131 SER cc_start: 0.8378 (m) cc_final: 0.7833 (p) REVERT: C 158 VAL cc_start: 0.8676 (t) cc_final: 0.8235 (t) REVERT: C 165 LYS cc_start: 0.8458 (ttpp) cc_final: 0.8094 (ttpt) REVERT: C 170 ILE cc_start: 0.8226 (mt) cc_final: 0.7885 (mm) REVERT: C 172 ARG cc_start: 0.8191 (ttp-110) cc_final: 0.7785 (ttp-170) REVERT: C 174 ASN cc_start: 0.7807 (m-40) cc_final: 0.7292 (m-40) REVERT: C 181 THR cc_start: 0.8267 (m) cc_final: 0.7906 (t) REVERT: C 185 LYS cc_start: 0.7284 (mtmt) cc_final: 0.6923 (ttmm) REVERT: C 187 ILE cc_start: 0.8197 (mt) cc_final: 0.7680 (mm) REVERT: C 192 GLN cc_start: 0.7821 (mt0) cc_final: 0.7539 (mt0) REVERT: C 220 MET cc_start: 0.7553 (mmt) cc_final: 0.7334 (tpp) REVERT: C 224 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8235 (tmtt) REVERT: C 272 ASN cc_start: 0.7411 (OUTLIER) cc_final: 0.6833 (p0) REVERT: C 279 GLU cc_start: 0.7728 (tp30) cc_final: 0.7485 (tp30) REVERT: C 283 ASN cc_start: 0.7957 (m-40) cc_final: 0.7356 (m-40) REVERT: C 291 GLU cc_start: 0.7071 (mt-10) cc_final: 0.6638 (mt-10) REVERT: C 310 GLN cc_start: 0.8252 (mt0) cc_final: 0.7971 (mt0) REVERT: C 332 ARG cc_start: 0.7684 (tpt-90) cc_final: 0.7333 (tpt-90) REVERT: C 341 THR cc_start: 0.8208 (m) cc_final: 0.7953 (t) REVERT: C 350 VAL cc_start: 0.8124 (t) cc_final: 0.7782 (m) REVERT: C 373 GLU cc_start: 0.7675 (mp0) cc_final: 0.7428 (mp0) REVERT: C 389 VAL cc_start: 0.8171 (OUTLIER) cc_final: 0.7852 (t) REVERT: C 390 CYS cc_start: 0.8088 (OUTLIER) cc_final: 0.7396 (p) REVERT: D 25 GLN cc_start: 0.8090 (tp40) cc_final: 0.7317 (tp40) REVERT: D 30 ARG cc_start: 0.7582 (ttm110) cc_final: 0.7367 (ttm110) REVERT: D 35 LEU cc_start: 0.7865 (mt) cc_final: 0.7606 (mm) REVERT: D 36 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7248 (mm-30) REVERT: D 37 ASN cc_start: 0.7518 (m-40) cc_final: 0.6896 (m-40) REVERT: D 85 GLN cc_start: 0.7625 (mp10) cc_final: 0.7367 (mp10) REVERT: D 90 GLU cc_start: 0.7227 (tm-30) cc_final: 0.6834 (tm-30) REVERT: D 105 CYS cc_start: 0.8010 (t) cc_final: 0.7710 (m) REVERT: D 134 ARG cc_start: 0.7456 (mmm160) cc_final: 0.7175 (mmm160) REVERT: E 21 VAL cc_start: 0.7680 (t) cc_final: 0.7303 (p) REVERT: E 39 LEU cc_start: 0.7145 (mp) cc_final: 0.6879 (mp) REVERT: E 61 MET cc_start: 0.7225 (mmm) cc_final: 0.6912 (mmm) REVERT: E 68 LEU cc_start: 0.7707 (mt) cc_final: 0.7448 (mm) REVERT: E 85 GLN cc_start: 0.7508 (mm-40) cc_final: 0.7190 (mm-40) REVERT: E 86 GLU cc_start: 0.7494 (mm-30) cc_final: 0.7019 (mm-30) REVERT: E 101 VAL cc_start: 0.8378 (m) cc_final: 0.7871 (p) REVERT: E 110 GLU cc_start: 0.7511 (tp30) cc_final: 0.7197 (tp30) REVERT: E 128 LYS cc_start: 0.8261 (mmtt) cc_final: 0.7976 (mmtt) REVERT: E 129 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6926 (mt-10) REVERT: E 168 LYS cc_start: 0.7612 (ttmt) cc_final: 0.7017 (ttmt) REVERT: E 186 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6702 (mm-30) REVERT: E 203 GLN cc_start: 0.7024 (mt0) cc_final: 0.6816 (mm-40) REVERT: E 216 GLU cc_start: 0.6551 (tt0) cc_final: 0.6135 (tt0) REVERT: E 245 VAL cc_start: 0.8056 (t) cc_final: 0.7806 (m) REVERT: E 268 LYS cc_start: 0.8008 (mttt) cc_final: 0.7741 (mttt) REVERT: E 274 LYS cc_start: 0.8402 (tttt) cc_final: 0.7776 (tttt) REVERT: E 280 ASN cc_start: 0.7889 (m-40) cc_final: 0.7464 (m-40) REVERT: E 284 ASN cc_start: 0.7639 (m-40) cc_final: 0.6972 (m-40) REVERT: E 285 LYS cc_start: 0.7693 (ttmm) cc_final: 0.7298 (ttmm) REVERT: E 288 ASP cc_start: 0.7224 (m-30) cc_final: 0.6767 (m-30) REVERT: E 295 VAL cc_start: 0.7796 (OUTLIER) cc_final: 0.7373 (p) REVERT: E 301 VAL cc_start: 0.7625 (t) cc_final: 0.7269 (m) REVERT: E 312 PHE cc_start: 0.6879 (m-80) cc_final: 0.6501 (m-80) REVERT: E 317 ARG cc_start: 0.7252 (ttt-90) cc_final: 0.6923 (ttt180) REVERT: E 353 ASP cc_start: 0.7428 (OUTLIER) cc_final: 0.7103 (t0) REVERT: E 356 ASP cc_start: 0.6624 (t0) cc_final: 0.6159 (t70) REVERT: E 364 MET cc_start: 0.6742 (mtm) cc_final: 0.6124 (mmm) REVERT: E 367 THR cc_start: 0.7771 (p) cc_final: 0.7430 (t) REVERT: E 369 GLN cc_start: 0.7844 (mp10) cc_final: 0.7265 (mp10) REVERT: E 372 LYS cc_start: 0.8281 (mtpt) cc_final: 0.7929 (mtpt) REVERT: E 378 ARG cc_start: 0.7834 (mmm160) cc_final: 0.7414 (mmm160) REVERT: E 389 GLU cc_start: 0.7820 (tt0) cc_final: 0.7134 (tt0) REVERT: E 418 LYS cc_start: 0.8174 (ttmm) cc_final: 0.7973 (ttmm) REVERT: E 427 LYS cc_start: 0.7921 (OUTLIER) cc_final: 0.7222 (tttp) REVERT: E 445 LYS cc_start: 0.7971 (mmtp) cc_final: 0.7430 (mmtp) REVERT: F 18 ARG cc_start: 0.7446 (mmm-85) cc_final: 0.7125 (mmm-85) REVERT: F 20 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6886 (mt-10) REVERT: F 38 GLU cc_start: 0.7412 (mm-30) cc_final: 0.6920 (mm-30) REVERT: F 46 MET cc_start: 0.6785 (mmm) cc_final: 0.6400 (mmm) REVERT: F 88 MET cc_start: 0.7448 (mmp) cc_final: 0.7221 (mmp) REVERT: F 99 PRO cc_start: 0.8237 (Cg_exo) cc_final: 0.8014 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6906 (mt-10) REVERT: F 115 LYS cc_start: 0.7398 (mtmt) cc_final: 0.6961 (mtmt) REVERT: F 125 ARG cc_start: 0.6915 (mtm-85) cc_final: 0.6617 (ttm110) REVERT: F 144 GLU cc_start: 0.7007 (tt0) cc_final: 0.6621 (tt0) REVERT: F 147 ILE cc_start: 0.7768 (mt) cc_final: 0.7487 (mt) REVERT: F 167 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7147 (mt-10) REVERT: F 168 MET cc_start: 0.5575 (mtp) cc_final: 0.5346 (mtp) REVERT: F 180 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7179 (mm-30) REVERT: F 183 THR cc_start: 0.8269 (m) cc_final: 0.7838 (p) REVERT: F 184 LYS cc_start: 0.8322 (mmtm) cc_final: 0.7690 (mmtm) REVERT: F 201 LYS cc_start: 0.7802 (tttp) cc_final: 0.7366 (tttp) REVERT: F 234 LYS cc_start: 0.7818 (mttt) cc_final: 0.7456 (mttt) REVERT: F 235 ARG cc_start: 0.6884 (ttt90) cc_final: 0.6387 (ttm-80) REVERT: F 236 LYS cc_start: 0.7986 (mmtp) cc_final: 0.7667 (mmtp) REVERT: F 261 PHE cc_start: 0.7481 (m-80) cc_final: 0.7185 (m-80) REVERT: F 268 ILE cc_start: 0.6807 (mt) cc_final: 0.6518 (mt) REVERT: F 274 GLU cc_start: 0.7176 (mm-30) cc_final: 0.6921 (mm-30) REVERT: F 275 GLN cc_start: 0.7870 (tt0) cc_final: 0.7634 (tt0) REVERT: F 308 SER cc_start: 0.8048 (m) cc_final: 0.7296 (p) REVERT: F 314 ARG cc_start: 0.7476 (mmt90) cc_final: 0.6309 (mmt90) REVERT: F 323 VAL cc_start: 0.7947 (t) cc_final: 0.7579 (p) REVERT: F 326 MET cc_start: 0.8098 (mtt) cc_final: 0.7705 (mtm) REVERT: F 328 THR cc_start: 0.7398 (t) cc_final: 0.6664 (p) REVERT: F 341 GLN cc_start: 0.7944 (mm110) cc_final: 0.7397 (mm110) REVERT: F 342 SER cc_start: 0.7943 (t) cc_final: 0.7389 (p) REVERT: F 349 ASP cc_start: 0.6944 (OUTLIER) cc_final: 0.6688 (p0) REVERT: F 357 VAL cc_start: 0.7794 (t) cc_final: 0.7479 (p) REVERT: F 366 ASP cc_start: 0.7647 (m-30) cc_final: 0.7198 (m-30) REVERT: F 368 LYS cc_start: 0.8209 (ttmt) cc_final: 0.7476 (mtpp) REVERT: F 372 ARG cc_start: 0.8236 (mtt90) cc_final: 0.7904 (mtt90) REVERT: F 378 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7138 (mt-10) REVERT: F 379 ASP cc_start: 0.7297 (t0) cc_final: 0.6878 (t0) REVERT: F 381 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6911 (mm-30) REVERT: F 392 ARG cc_start: 0.7055 (ttp-110) cc_final: 0.6225 (ttp-110) REVERT: F 396 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6259 (mt-10) REVERT: F 401 TYR cc_start: 0.7423 (t80) cc_final: 0.7216 (t80) REVERT: F 404 GLN cc_start: 0.7634 (mt0) cc_final: 0.7316 (mt0) REVERT: F 414 ARG cc_start: 0.7529 (mtm180) cc_final: 0.7220 (ttm170) REVERT: F 415 LYS cc_start: 0.8370 (tptt) cc_final: 0.8157 (tptt) REVERT: F 416 ARG cc_start: 0.8245 (ptt90) cc_final: 0.7773 (ttp-170) REVERT: F 425 ASP cc_start: 0.7603 (m-30) cc_final: 0.7247 (m-30) REVERT: F 427 LYS cc_start: 0.7815 (mmtt) cc_final: 0.7402 (mmtt) REVERT: F 431 SER cc_start: 0.7892 (m) cc_final: 0.7490 (p) REVERT: G 15 ILE cc_start: 0.8186 (mt) cc_final: 0.7965 (mm) REVERT: G 20 HIS cc_start: 0.8564 (p-80) cc_final: 0.8172 (p90) REVERT: G 26 LEU cc_start: 0.8344 (mt) cc_final: 0.7854 (mt) REVERT: G 33 LYS cc_start: 0.7708 (mtmt) cc_final: 0.7021 (mtmt) REVERT: G 37 SER cc_start: 0.7684 (m) cc_final: 0.6757 (t) REVERT: G 40 VAL cc_start: 0.8101 (t) cc_final: 0.7724 (m) REVERT: G 47 GLU cc_start: 0.7147 (mt-10) cc_final: 0.6696 (mt-10) REVERT: G 54 GLU cc_start: 0.7480 (mm-30) cc_final: 0.7248 (mm-30) REVERT: G 85 GLN cc_start: 0.7349 (mm-40) cc_final: 0.6931 (mm-40) REVERT: G 90 LYS cc_start: 0.8612 (tptm) cc_final: 0.8074 (tptm) REVERT: G 100 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7171 (mt-10) REVERT: G 107 LYS cc_start: 0.7431 (pttt) cc_final: 0.7207 (ptpt) REVERT: G 108 LYS cc_start: 0.7611 (mtmt) cc_final: 0.7191 (mtmt) REVERT: G 112 LEU cc_start: 0.7849 (mt) cc_final: 0.7434 (mt) REVERT: G 116 PHE cc_start: 0.7787 (m-80) cc_final: 0.7502 (m-80) REVERT: G 117 ARG cc_start: 0.8046 (mmm160) cc_final: 0.7649 (mmm-85) REVERT: G 134 GLU cc_start: 0.7629 (tt0) cc_final: 0.6973 (tt0) REVERT: G 147 MET cc_start: 0.3023 (OUTLIER) cc_final: 0.2556 (ttp) REVERT: G 157 VAL cc_start: 0.7565 (t) cc_final: 0.7224 (m) REVERT: G 162 LYS cc_start: 0.7501 (ttmt) cc_final: 0.6939 (tmmt) REVERT: G 183 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7022 (mm-30) REVERT: G 201 LYS cc_start: 0.7283 (mttm) cc_final: 0.6958 (mttm) REVERT: G 212 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7648 (mm-30) REVERT: G 219 GLU cc_start: 0.7550 (tp30) cc_final: 0.6691 (tp30) REVERT: G 254 GLN cc_start: 0.7119 (mm-40) cc_final: 0.6315 (mm-40) REVERT: G 259 MET cc_start: 0.7194 (mmp) cc_final: 0.6387 (mmt) REVERT: G 260 MET cc_start: 0.7509 (mmt) cc_final: 0.7151 (mmt) REVERT: G 262 GLN cc_start: 0.7882 (mt0) cc_final: 0.7366 (mt0) REVERT: G 264 MET cc_start: 0.6667 (mmm) cc_final: 0.6339 (mmm) REVERT: G 276 ARG cc_start: 0.7074 (mtt90) cc_final: 0.6531 (mtt90) REVERT: G 283 VAL cc_start: 0.8023 (t) cc_final: 0.7798 (p) REVERT: G 311 CYS cc_start: 0.7852 (m) cc_final: 0.7419 (m) REVERT: G 322 SER cc_start: 0.8301 (p) cc_final: 0.7922 (t) REVERT: G 359 MET cc_start: 0.6579 (mtm) cc_final: 0.6110 (mtm) REVERT: G 364 MET cc_start: 0.6454 (mmm) cc_final: 0.6242 (mmt) REVERT: G 369 GLN cc_start: 0.8348 (mp10) cc_final: 0.7935 (mp10) REVERT: G 372 LYS cc_start: 0.8438 (ttmt) cc_final: 0.7902 (ttmt) REVERT: G 374 ILE cc_start: 0.7734 (mt) cc_final: 0.7418 (tt) REVERT: G 377 ILE cc_start: 0.8093 (mt) cc_final: 0.7737 (mm) REVERT: G 404 ARG cc_start: 0.7254 (mtt90) cc_final: 0.6245 (mtt90) REVERT: G 427 LYS cc_start: 0.7588 (tttp) cc_final: 0.7113 (tttp) REVERT: G 431 GLU cc_start: 0.7432 (mt-10) cc_final: 0.6727 (mt-10) REVERT: G 435 GLU cc_start: 0.6998 (mt-10) cc_final: 0.6632 (mt-10) REVERT: G 445 LYS cc_start: 0.7103 (mttm) cc_final: 0.6713 (mttm) REVERT: H 33 LEU cc_start: 0.7700 (OUTLIER) cc_final: 0.7410 (mt) REVERT: H 37 LEU cc_start: 0.7910 (mt) cc_final: 0.6646 (tt) REVERT: H 53 ARG cc_start: 0.7456 (mtm180) cc_final: 0.7189 (mtp180) REVERT: H 83 LYS cc_start: 0.7966 (mtmm) cc_final: 0.7599 (mtmm) REVERT: H 98 THR cc_start: 0.7994 (m) cc_final: 0.7759 (t) REVERT: H 117 GLU cc_start: 0.7213 (tp30) cc_final: 0.7001 (tp30) REVERT: H 121 GLN cc_start: 0.7734 (mt0) cc_final: 0.5941 (mt0) REVERT: H 125 ARG cc_start: 0.7447 (mtm-85) cc_final: 0.6550 (mtm-85) REVERT: H 135 THR cc_start: 0.8158 (m) cc_final: 0.7703 (p) REVERT: H 178 MET cc_start: 0.7456 (tpp) cc_final: 0.6845 (tpp) REVERT: H 184 LYS cc_start: 0.8290 (ttpt) cc_final: 0.7955 (ttpt) REVERT: H 186 LYS cc_start: 0.8029 (ttpt) cc_final: 0.7710 (ttpt) REVERT: H 203 SER cc_start: 0.7921 (p) cc_final: 0.7666 (p) REVERT: H 218 MET cc_start: 0.6898 (mtp) cc_final: 0.6625 (mtp) REVERT: H 220 SER cc_start: 0.7432 (p) cc_final: 0.7025 (t) REVERT: H 229 ASP cc_start: 0.6783 (p0) cc_final: 0.6425 (p0) REVERT: H 235 ARG cc_start: 0.7190 (mtt180) cc_final: 0.6420 (mtt180) REVERT: H 238 VAL cc_start: 0.7783 (t) cc_final: 0.7416 (m) REVERT: H 260 LEU cc_start: 0.7856 (mt) cc_final: 0.7645 (mt) REVERT: H 271 GLU cc_start: 0.7673 (mp0) cc_final: 0.7444 (mp0) REVERT: H 274 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7141 (mt-10) REVERT: H 282 GLU cc_start: 0.7815 (tt0) cc_final: 0.7269 (tt0) REVERT: H 285 GLU cc_start: 0.7503 (mt-10) cc_final: 0.7208 (tt0) REVERT: H 286 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7409 (mt-10) REVERT: H 300 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6745 (mt-10) REVERT: H 310 SER cc_start: 0.7929 (m) cc_final: 0.7688 (p) REVERT: H 317 GLU cc_start: 0.7489 (mt-10) cc_final: 0.7195 (mt-10) REVERT: H 342 SER cc_start: 0.7142 (m) cc_final: 0.6490 (p) REVERT: H 353 ARG cc_start: 0.7162 (mtt90) cc_final: 0.6264 (mtt90) REVERT: H 369 GLN cc_start: 0.7311 (tp40) cc_final: 0.7107 (tt0) REVERT: H 381 GLU cc_start: 0.7308 (mm-30) cc_final: 0.6953 (mm-30) REVERT: H 385 ASP cc_start: 0.7730 (m-30) cc_final: 0.7500 (m-30) REVERT: H 410 SER cc_start: 0.7928 (t) cc_final: 0.7602 (p) REVERT: H 428 ARG cc_start: 0.7651 (tpt-90) cc_final: 0.7368 (tmt-80) REVERT: H 434 LEU cc_start: 0.7572 (mt) cc_final: 0.7277 (mt) REVERT: H 437 SER cc_start: 0.7130 (m) cc_final: 0.6771 (p) REVERT: H 438 ARG cc_start: 0.7427 (mtm180) cc_final: 0.7111 (mtm180) REVERT: H 444 LYS cc_start: 0.8249 (mttp) cc_final: 0.7717 (mttp) REVERT: I 24 LEU cc_start: 0.7400 (mt) cc_final: 0.7129 (mt) REVERT: I 34 GLN cc_start: 0.7766 (tm-30) cc_final: 0.7449 (tm-30) REVERT: I 43 GLU cc_start: 0.7436 (mp0) cc_final: 0.6856 (mp0) REVERT: I 47 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7435 (mt-10) REVERT: I 49 CYS cc_start: 0.8479 (m) cc_final: 0.7852 (m) REVERT: I 68 LEU cc_start: 0.8017 (mt) cc_final: 0.7693 (mp) REVERT: I 101 VAL cc_start: 0.7381 (m) cc_final: 0.6840 (p) REVERT: I 113 MET cc_start: 0.6740 (tpp) cc_final: 0.6465 (tpp) REVERT: I 117 ARG cc_start: 0.7341 (mmm160) cc_final: 0.6851 (mtp85) REVERT: I 123 ARG cc_start: 0.7397 (ttm110) cc_final: 0.6694 (tpp80) REVERT: I 124 ILE cc_start: 0.7939 (mt) cc_final: 0.7319 (tt) REVERT: I 125 LYS cc_start: 0.7863 (ttpp) cc_final: 0.7334 (ttpt) REVERT: I 126 GLU cc_start: 0.7447 (OUTLIER) cc_final: 0.7236 (tt0) REVERT: I 137 GLU cc_start: 0.7344 (tt0) cc_final: 0.6636 (tt0) REVERT: I 162 LYS cc_start: 0.7695 (ttmt) cc_final: 0.7009 (tttp) REVERT: I 194 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6788 (mt-10) REVERT: I 216 GLU cc_start: 0.6795 (tt0) cc_final: 0.6534 (tt0) REVERT: I 232 LYS cc_start: 0.7908 (tttp) cc_final: 0.7593 (tttp) REVERT: I 233 GLU cc_start: 0.7112 (tt0) cc_final: 0.6713 (tt0) REVERT: I 256 ILE cc_start: 0.7348 (tp) cc_final: 0.6818 (tp) REVERT: I 260 MET cc_start: 0.7491 (mtp) cc_final: 0.6855 (mtp) REVERT: I 262 GLN cc_start: 0.7305 (mt0) cc_final: 0.6968 (mt0) REVERT: I 281 LYS cc_start: 0.8207 (mttt) cc_final: 0.7926 (mttt) REVERT: I 285 LYS cc_start: 0.8182 (tttp) cc_final: 0.7968 (tttp) REVERT: I 286 TYR cc_start: 0.8112 (m-80) cc_final: 0.7629 (m-80) REVERT: I 287 ILE cc_start: 0.8350 (mt) cc_final: 0.8058 (tt) REVERT: I 310 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6686 (mt-10) REVERT: I 314 TYR cc_start: 0.7671 (t80) cc_final: 0.7300 (t80) REVERT: I 319 LEU cc_start: 0.7690 (mt) cc_final: 0.7338 (mt) REVERT: I 320 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6584 (mt-10) REVERT: I 326 ILE cc_start: 0.8195 (mm) cc_final: 0.7914 (mp) REVERT: I 359 MET cc_start: 0.6840 (mtm) cc_final: 0.6589 (mtm) REVERT: I 370 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6593 (mt-10) REVERT: I 372 LYS cc_start: 0.7832 (OUTLIER) cc_final: 0.7571 (tppt) REVERT: I 396 GLU cc_start: 0.7483 (mt-10) cc_final: 0.7130 (mt-10) REVERT: I 400 LYS cc_start: 0.7953 (mtpp) cc_final: 0.7470 (mtpp) REVERT: I 434 SER cc_start: 0.7272 (p) cc_final: 0.7024 (p) REVERT: I 435 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7398 (mm-30) REVERT: J 38 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6719 (mm-30) REVERT: J 40 ARG cc_start: 0.7209 (mtt90) cc_final: 0.6733 (mtt90) REVERT: J 46 MET cc_start: 0.6721 (mmt) cc_final: 0.6010 (mmt) REVERT: J 49 GLN cc_start: 0.7326 (mt0) cc_final: 0.6911 (mt0) REVERT: J 71 ARG cc_start: 0.6771 (mmm-85) cc_final: 0.6515 (mmm-85) REVERT: J 75 ILE cc_start: 0.7634 (mm) cc_final: 0.7433 (mp) REVERT: J 86 ILE cc_start: 0.7264 (mm) cc_final: 0.6995 (tp) REVERT: J 90 MET cc_start: 0.7053 (mtm) cc_final: 0.6788 (mtm) REVERT: J 98 THR cc_start: 0.7903 (m) cc_final: 0.7664 (p) REVERT: J 130 ARG cc_start: 0.7239 (ttm170) cc_final: 0.6788 (ttm170) REVERT: J 138 ILE cc_start: 0.7249 (mt) cc_final: 0.6792 (tp) REVERT: J 161 LEU cc_start: 0.7871 (tp) cc_final: 0.7655 (tp) REVERT: J 162 THR cc_start: 0.7695 (m) cc_final: 0.7418 (m) REVERT: J 168 MET cc_start: 0.6833 (OUTLIER) cc_final: 0.6407 (tmm) REVERT: J 169 GLU cc_start: 0.7212 (tt0) cc_final: 0.6912 (tt0) REVERT: J 178 MET cc_start: 0.7969 (tpp) cc_final: 0.6985 (tpp) REVERT: J 180 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7417 (mt-10) REVERT: J 183 THR cc_start: 0.7412 (m) cc_final: 0.7064 (p) REVERT: J 207 ARG cc_start: 0.6153 (OUTLIER) cc_final: 0.5944 (mtt180) REVERT: J 242 VAL cc_start: 0.7738 (t) cc_final: 0.7138 (p) REVERT: J 244 LEU cc_start: 0.7752 (mt) cc_final: 0.7398 (mt) REVERT: J 246 GLU cc_start: 0.7404 (mt-10) cc_final: 0.6790 (mt-10) REVERT: J 248 ASP cc_start: 0.7662 (m-30) cc_final: 0.7262 (m-30) REVERT: J 273 ARG cc_start: 0.7519 (mtt180) cc_final: 0.7074 (mtt90) REVERT: J 335 ILE cc_start: 0.7887 (mt) cc_final: 0.7366 (mt) REVERT: J 336 ARG cc_start: 0.7112 (mtp180) cc_final: 0.5951 (mtp180) REVERT: J 340 TYR cc_start: 0.6900 (m-80) cc_final: 0.6425 (m-80) REVERT: J 341 GLN cc_start: 0.6813 (mm-40) cc_final: 0.6435 (mt0) REVERT: J 351 LEU cc_start: 0.7997 (mt) cc_final: 0.7750 (tp) REVERT: J 358 SER cc_start: 0.7862 (m) cc_final: 0.7502 (p) REVERT: J 378 GLU cc_start: 0.6237 (mt-10) cc_final: 0.5716 (mp0) REVERT: J 380 VAL cc_start: 0.8050 (t) cc_final: 0.7640 (p) REVERT: J 382 MET cc_start: 0.6951 (mtt) cc_final: 0.6513 (mtt) REVERT: J 391 THR cc_start: 0.8229 (m) cc_final: 0.7828 (p) REVERT: J 415 LYS cc_start: 0.8459 (tptt) cc_final: 0.8228 (tptt) REVERT: J 425 ASP cc_start: 0.7538 (m-30) cc_final: 0.7303 (m-30) REVERT: Q 55 LEU cc_start: 0.8353 (mt) cc_final: 0.8103 (mt) REVERT: Q 63 LEU cc_start: 0.8334 (mt) cc_final: 0.8046 (mt) REVERT: Q 90 ASP cc_start: 0.8029 (t0) cc_final: 0.7768 (t0) REVERT: R 59 MET cc_start: 0.7664 (tpp) cc_final: 0.7093 (tpp) REVERT: R 63 ASN cc_start: 0.7745 (t0) cc_final: 0.7413 (t0) REVERT: R 65 PHE cc_start: 0.7952 (t80) cc_final: 0.7664 (t80) REVERT: R 73 ILE cc_start: 0.8737 (mt) cc_final: 0.8330 (tp) REVERT: R 80 LEU cc_start: 0.9016 (mt) cc_final: 0.8803 (mt) REVERT: S 50 TYR cc_start: 0.6616 (t80) cc_final: 0.6313 (t80) REVERT: T 57 LYS cc_start: 0.8843 (mmmt) cc_final: 0.8341 (mmmt) REVERT: T 69 VAL cc_start: 0.8818 (t) cc_final: 0.8613 (p) REVERT: T 93 GLU cc_start: 0.6966 (OUTLIER) cc_final: 0.6239 (mp0) REVERT: T 113 GLU cc_start: 0.6496 (tm-30) cc_final: 0.6183 (pp20) REVERT: U 90 MET cc_start: 0.6727 (mmm) cc_final: 0.6084 (mmm) REVERT: U 93 GLN cc_start: 0.7258 (tt0) cc_final: 0.6522 (tp40) REVERT: U 116 ARG cc_start: 0.7748 (mtm110) cc_final: 0.7275 (mtm110) REVERT: U 125 GLN cc_start: 0.8022 (mt0) cc_final: 0.7272 (mm-40) REVERT: U 129 ARG cc_start: 0.8105 (tpt90) cc_final: 0.7879 (tpt90) REVERT: V 50 ILE cc_start: 0.7212 (OUTLIER) cc_final: 0.6979 (mm) REVERT: V 53 GLU cc_start: 0.8165 (tp30) cc_final: 0.7410 (tm-30) REVERT: V 55 ARG cc_start: 0.7864 (mmm-85) cc_final: 0.7293 (mmm-85) REVERT: V 93 GLN cc_start: 0.8042 (mt0) cc_final: 0.7751 (mt0) REVERT: W 41 TYR cc_start: 0.6141 (m-80) cc_final: 0.5887 (m-80) REVERT: W 96 SER cc_start: 0.8369 (m) cc_final: 0.8083 (p) REVERT: W 116 ARG cc_start: 0.6847 (OUTLIER) cc_final: 0.6297 (ttm170) REVERT: X 36 ARG cc_start: 0.8575 (mtt180) cc_final: 0.8211 (mtt180) REVERT: X 62 LEU cc_start: 0.7967 (mt) cc_final: 0.7738 (tt) REVERT: X 67 ARG cc_start: 0.7566 (ttm110) cc_final: 0.7197 (ttm110) outliers start: 125 outliers final: 83 residues processed: 1576 average time/residue: 0.2856 time to fit residues: 703.1205 Evaluate side-chains 1613 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1511 time to evaluate : 1.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 808 SER Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2031 GLN Chi-restraints excluded: chain A residue 2035 LEU Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 390 CYS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 353 ASP Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 316 LEU Chi-restraints excluded: chain F residue 333 THR Chi-restraints excluded: chain F residue 349 ASP Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 264 ASP Chi-restraints excluded: chain H residue 270 SER Chi-restraints excluded: chain H residue 275 GLN Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 424 ASP Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 171 ILE Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 204 LYS Chi-restraints excluded: chain J residue 207 ARG Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 348 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 376 GLU Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain X residue 58 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 104 optimal weight: 5.9990 chunk 31 optimal weight: 3.9990 chunk 36 optimal weight: 0.9990 chunk 345 optimal weight: 4.9990 chunk 374 optimal weight: 0.9980 chunk 21 optimal weight: 0.0770 chunk 33 optimal weight: 0.9990 chunk 317 optimal weight: 9.9990 chunk 86 optimal weight: 0.9980 chunk 118 optimal weight: 2.9990 chunk 116 optimal weight: 3.9990 overall best weight: 0.8142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 865 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2175 ASN ** E 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 42 GLN E 373 GLN F 44 GLN F 453 ASN G 247 ASN G 316 HIS H 240 HIS I 247 ASN J 245 HIS J 277 ASN ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 73 ASN Q 82 HIS ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** 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 = 0.4100 r_free = 0.4100 target = 0.163890 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.139419 restraints weight = 86028.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3821 r_free = 0.3821 target = 0.143637 restraints weight = 42435.306| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3855 r_free = 0.3855 target = 0.146257 restraints weight = 24697.693| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 53)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.147926 restraints weight = 16257.787| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3890 r_free = 0.3890 target = 0.149001 restraints weight = 11821.564| |-----------------------------------------------------------------------------| r_work (final): 0.3882 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6713 moved from start: 0.4033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 45655 Z= 0.145 Angle : 0.574 13.949 63116 Z= 0.306 Chirality : 0.041 0.295 7191 Planarity : 0.004 0.092 6880 Dihedral : 22.902 168.485 8907 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 3.00 % Allowed : 19.13 % Favored : 77.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.31 (0.12), residues: 4636 helix: 1.63 (0.11), residues: 2297 sheet: -0.00 (0.20), residues: 687 loop : 0.33 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG J 284 TYR 0.045 0.001 TYR X 88 PHE 0.024 0.001 PHE A2105 TRP 0.030 0.002 TRP A 628 HIS 0.008 0.001 HIS C 19 Details of bonding type rmsd covalent geometry : bond 0.00304 (45647) covalent geometry : angle 0.57278 (63107) hydrogen bonds : bond 0.03855 ( 2220) hydrogen bonds : angle 3.95855 ( 6022) metal coordination : bond 0.00885 ( 8) metal coordination : angle 3.26607 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1628 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 1507 time to evaluate : 1.612 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8890 (pt) cc_final: 0.8643 (mm) REVERT: A 628 TRP cc_start: 0.7820 (OUTLIER) cc_final: 0.7619 (t-100) REVERT: A 632 MET cc_start: 0.6127 (mmm) cc_final: 0.5119 (mmm) REVERT: A 635 LYS cc_start: 0.8419 (tppt) cc_final: 0.8142 (mppt) REVERT: A 684 MET cc_start: 0.7786 (mmp) cc_final: 0.7446 (mmm) REVERT: A 685 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6457 (mm-30) REVERT: A 702 GLN cc_start: 0.7960 (mt0) cc_final: 0.7668 (mm-40) REVERT: A 733 GLN cc_start: 0.7871 (mm110) cc_final: 0.7561 (mm-40) REVERT: A 765 PHE cc_start: 0.6628 (OUTLIER) cc_final: 0.6201 (t80) REVERT: A 802 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7097 (mt-10) REVERT: A 809 ASN cc_start: 0.7692 (t0) cc_final: 0.7367 (t0) REVERT: A 839 ARG cc_start: 0.7387 (mmm-85) cc_final: 0.7170 (mmm160) REVERT: A 864 ARG cc_start: 0.8046 (mtp85) cc_final: 0.7456 (mtp180) REVERT: A 897 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8167 (tp) REVERT: A 910 ARG cc_start: 0.7095 (mmm-85) cc_final: 0.6775 (mmm-85) REVERT: A 923 PHE cc_start: 0.7436 (t80) cc_final: 0.7089 (t80) REVERT: A 928 LEU cc_start: 0.7869 (tp) cc_final: 0.7592 (tp) REVERT: A 1890 GLU cc_start: 0.7491 (mm-30) cc_final: 0.6717 (mm-30) REVERT: A 1894 LYS cc_start: 0.7802 (ptpp) cc_final: 0.7311 (ptpp) REVERT: A 1895 ARG cc_start: 0.7472 (ttp-170) cc_final: 0.7117 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7762 (ttp80) cc_final: 0.7436 (ttp80) REVERT: A 1905 PHE cc_start: 0.7908 (t80) cc_final: 0.7409 (t80) REVERT: A 1909 GLU cc_start: 0.7082 (mt-10) cc_final: 0.6438 (mt-10) REVERT: A 1921 GLU cc_start: 0.7544 (mp0) cc_final: 0.7071 (mp0) REVERT: A 1948 PHE cc_start: 0.8263 (t80) cc_final: 0.7810 (t80) REVERT: A 1951 TYR cc_start: 0.7389 (m-80) cc_final: 0.6694 (m-80) REVERT: A 1974 GLU cc_start: 0.7513 (mm-30) cc_final: 0.7128 (mm-30) REVERT: A 2001 PRO cc_start: 0.7890 (Cg_exo) cc_final: 0.7573 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7581 (mt0) cc_final: 0.7203 (mm-40) REVERT: A 2055 LEU cc_start: 0.8238 (mt) cc_final: 0.7961 (mm) REVERT: A 2101 LEU cc_start: 0.8518 (mt) cc_final: 0.8270 (mt) REVERT: A 2134 VAL cc_start: 0.8328 (t) cc_final: 0.8075 (m) REVERT: A 2147 GLN cc_start: 0.8075 (mt0) cc_final: 0.7807 (tt0) REVERT: A 2160 ASP cc_start: 0.6763 (m-30) cc_final: 0.6367 (t0) REVERT: A 2164 TYR cc_start: 0.8038 (m-80) cc_final: 0.7426 (m-80) REVERT: A 2173 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7625 (mt-10) REVERT: A 2178 LYS cc_start: 0.8717 (ttmt) cc_final: 0.8284 (tttm) REVERT: A 2182 GLN cc_start: 0.8292 (mt0) cc_final: 0.7915 (mt0) REVERT: A 2185 MET cc_start: 0.7658 (OUTLIER) cc_final: 0.7294 (ppp) REVERT: B 177 LYS cc_start: 0.8374 (tttp) cc_final: 0.8070 (tttp) REVERT: B 181 GLU cc_start: 0.6856 (tm-30) cc_final: 0.5519 (tm-30) REVERT: B 183 ASN cc_start: 0.7074 (m-40) cc_final: 0.6544 (m-40) REVERT: B 194 GLU cc_start: 0.8000 (tp30) cc_final: 0.7265 (tp30) REVERT: B 214 TYR cc_start: 0.7517 (t80) cc_final: 0.6860 (t80) REVERT: C 6 LEU cc_start: 0.8745 (tp) cc_final: 0.8412 (tt) REVERT: C 23 SER cc_start: 0.8154 (m) cc_final: 0.7464 (p) REVERT: C 31 ARG cc_start: 0.7268 (mtt180) cc_final: 0.6708 (mmm-85) REVERT: C 38 LYS cc_start: 0.7855 (ttmm) cc_final: 0.7614 (ttmm) REVERT: C 41 THR cc_start: 0.7014 (m) cc_final: 0.6629 (t) REVERT: C 83 MET cc_start: 0.6494 (mmt) cc_final: 0.6073 (mmt) REVERT: C 97 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7159 (mm-30) REVERT: C 131 SER cc_start: 0.8332 (m) cc_final: 0.7791 (p) REVERT: C 158 VAL cc_start: 0.8669 (t) cc_final: 0.8260 (t) REVERT: C 165 LYS cc_start: 0.8489 (ttpp) cc_final: 0.8125 (ttpt) REVERT: C 170 ILE cc_start: 0.8229 (mt) cc_final: 0.7900 (mm) REVERT: C 172 ARG cc_start: 0.8162 (ttp-110) cc_final: 0.7788 (ttp-170) REVERT: C 174 ASN cc_start: 0.7803 (m-40) cc_final: 0.7319 (m-40) REVERT: C 181 THR cc_start: 0.8258 (m) cc_final: 0.7881 (t) REVERT: C 185 LYS cc_start: 0.7282 (mtmt) cc_final: 0.7057 (ttmm) REVERT: C 187 ILE cc_start: 0.8137 (mt) cc_final: 0.7772 (mm) REVERT: C 192 GLN cc_start: 0.7806 (mt0) cc_final: 0.7585 (mt0) REVERT: C 196 MET cc_start: 0.6541 (mmm) cc_final: 0.5923 (mmm) REVERT: C 220 MET cc_start: 0.7586 (mmt) cc_final: 0.7360 (tpp) REVERT: C 224 LYS cc_start: 0.8547 (OUTLIER) cc_final: 0.8197 (tmtt) REVERT: C 272 ASN cc_start: 0.7436 (OUTLIER) cc_final: 0.6980 (p0) REVERT: C 274 ARG cc_start: 0.8048 (mmm160) cc_final: 0.7552 (mtp85) REVERT: C 283 ASN cc_start: 0.7990 (m-40) cc_final: 0.7417 (m-40) REVERT: C 291 GLU cc_start: 0.7065 (mt-10) cc_final: 0.6661 (mt-10) REVERT: C 310 GLN cc_start: 0.8232 (mt0) cc_final: 0.7949 (mt0) REVERT: C 332 ARG cc_start: 0.7672 (tpt-90) cc_final: 0.7334 (tpt-90) REVERT: C 341 THR cc_start: 0.8216 (m) cc_final: 0.7975 (t) REVERT: C 350 VAL cc_start: 0.8130 (t) cc_final: 0.7801 (m) REVERT: C 373 GLU cc_start: 0.7672 (mp0) cc_final: 0.7373 (mp0) REVERT: C 389 VAL cc_start: 0.8183 (OUTLIER) cc_final: 0.7871 (t) REVERT: C 390 CYS cc_start: 0.8072 (m) cc_final: 0.7401 (p) REVERT: D 25 GLN cc_start: 0.8087 (tp40) cc_final: 0.7306 (tp40) REVERT: D 35 LEU cc_start: 0.7856 (mt) cc_final: 0.7601 (mm) REVERT: D 36 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7191 (mm-30) REVERT: D 37 ASN cc_start: 0.7510 (m-40) cc_final: 0.6896 (m-40) REVERT: D 85 GLN cc_start: 0.7621 (mp10) cc_final: 0.7367 (mp10) REVERT: D 90 GLU cc_start: 0.7193 (tm-30) cc_final: 0.6800 (tm-30) REVERT: D 105 CYS cc_start: 0.8006 (t) cc_final: 0.7729 (m) REVERT: D 134 ARG cc_start: 0.7482 (mmm160) cc_final: 0.7207 (mmm160) REVERT: E 21 VAL cc_start: 0.7701 (t) cc_final: 0.7337 (p) REVERT: E 39 LEU cc_start: 0.7207 (mp) cc_final: 0.6933 (mp) REVERT: E 61 MET cc_start: 0.7256 (mmm) cc_final: 0.6913 (mmm) REVERT: E 85 GLN cc_start: 0.7493 (mm-40) cc_final: 0.7185 (mm-40) REVERT: E 86 GLU cc_start: 0.7490 (mm-30) cc_final: 0.6885 (mm-30) REVERT: E 101 VAL cc_start: 0.8375 (m) cc_final: 0.7870 (p) REVERT: E 110 GLU cc_start: 0.7493 (tp30) cc_final: 0.7113 (tp30) REVERT: E 128 LYS cc_start: 0.8283 (mmtt) cc_final: 0.8006 (mmtt) REVERT: E 129 GLU cc_start: 0.7258 (mt-10) cc_final: 0.6970 (mt-10) REVERT: E 158 ILE cc_start: 0.7942 (mt) cc_final: 0.7690 (tp) REVERT: E 168 LYS cc_start: 0.7610 (ttmt) cc_final: 0.7009 (ttmt) REVERT: E 203 GLN cc_start: 0.7087 (mt0) cc_final: 0.6875 (mm-40) REVERT: E 205 ARG cc_start: 0.7513 (tpt-90) cc_final: 0.6834 (mmm160) REVERT: E 216 GLU cc_start: 0.6603 (tt0) cc_final: 0.6110 (tt0) REVERT: E 245 VAL cc_start: 0.8052 (t) cc_final: 0.7814 (m) REVERT: E 274 LYS cc_start: 0.8400 (tttt) cc_final: 0.7752 (tttt) REVERT: E 280 ASN cc_start: 0.7903 (m-40) cc_final: 0.7420 (m110) REVERT: E 284 ASN cc_start: 0.7642 (m-40) cc_final: 0.6966 (m-40) REVERT: E 285 LYS cc_start: 0.7689 (ttmm) cc_final: 0.7300 (ttmm) REVERT: E 288 ASP cc_start: 0.7193 (m-30) cc_final: 0.6745 (m-30) REVERT: E 295 VAL cc_start: 0.7807 (OUTLIER) cc_final: 0.7388 (p) REVERT: E 301 VAL cc_start: 0.7654 (t) cc_final: 0.7317 (m) REVERT: E 312 PHE cc_start: 0.6875 (m-80) cc_final: 0.6487 (m-80) REVERT: E 317 ARG cc_start: 0.7248 (ttt-90) cc_final: 0.6935 (ttt180) REVERT: E 356 ASP cc_start: 0.6609 (t0) cc_final: 0.6124 (t70) REVERT: E 364 MET cc_start: 0.6735 (mtm) cc_final: 0.6177 (mmm) REVERT: E 367 THR cc_start: 0.7785 (p) cc_final: 0.7434 (t) REVERT: E 369 GLN cc_start: 0.7883 (mp10) cc_final: 0.7301 (mp10) REVERT: E 372 LYS cc_start: 0.8287 (mtpt) cc_final: 0.7939 (mtpt) REVERT: E 389 GLU cc_start: 0.7814 (tt0) cc_final: 0.7144 (tt0) REVERT: E 427 LYS cc_start: 0.7936 (OUTLIER) cc_final: 0.7230 (tttp) REVERT: E 445 LYS cc_start: 0.7958 (mmtp) cc_final: 0.7442 (mmtp) REVERT: F 18 ARG cc_start: 0.7453 (mmm-85) cc_final: 0.7096 (mmm-85) REVERT: F 21 ARG cc_start: 0.6998 (mtm110) cc_final: 0.6473 (mtm-85) REVERT: F 38 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6942 (mm-30) REVERT: F 46 MET cc_start: 0.6563 (mmm) cc_final: 0.6220 (mmm) REVERT: F 88 MET cc_start: 0.7454 (mmp) cc_final: 0.7243 (mmp) REVERT: F 99 PRO cc_start: 0.8249 (Cg_exo) cc_final: 0.8043 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6928 (mt-10) REVERT: F 113 MET cc_start: 0.7218 (ptp) cc_final: 0.6816 (ptm) REVERT: F 115 LYS cc_start: 0.7435 (mtmt) cc_final: 0.6986 (mtmt) REVERT: F 125 ARG cc_start: 0.6923 (mtm-85) cc_final: 0.6670 (ttm110) REVERT: F 144 GLU cc_start: 0.7001 (tt0) cc_final: 0.6640 (tt0) REVERT: F 147 ILE cc_start: 0.7758 (mt) cc_final: 0.7476 (mt) REVERT: F 167 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7162 (mt-10) REVERT: F 168 MET cc_start: 0.5616 (mtp) cc_final: 0.5379 (mtp) REVERT: F 180 GLU cc_start: 0.7704 (mm-30) cc_final: 0.6556 (mm-30) REVERT: F 183 THR cc_start: 0.8291 (m) cc_final: 0.7893 (p) REVERT: F 184 LYS cc_start: 0.8319 (mmtm) cc_final: 0.7568 (mmtm) REVERT: F 201 LYS cc_start: 0.7815 (tttp) cc_final: 0.7321 (tttp) REVERT: F 234 LYS cc_start: 0.7842 (mttt) cc_final: 0.7480 (mttt) REVERT: F 235 ARG cc_start: 0.6908 (ttt90) cc_final: 0.6422 (ttm170) REVERT: F 236 LYS cc_start: 0.7990 (mmtp) cc_final: 0.7646 (mmtp) REVERT: F 261 PHE cc_start: 0.7439 (m-80) cc_final: 0.7157 (m-80) REVERT: F 268 ILE cc_start: 0.6811 (mt) cc_final: 0.6523 (mt) REVERT: F 274 GLU cc_start: 0.7174 (mm-30) cc_final: 0.6913 (mm-30) REVERT: F 275 GLN cc_start: 0.7857 (tt0) cc_final: 0.7613 (tt0) REVERT: F 314 ARG cc_start: 0.7504 (mmt90) cc_final: 0.6412 (mmt90) REVERT: F 323 VAL cc_start: 0.7959 (t) cc_final: 0.7594 (p) REVERT: F 326 MET cc_start: 0.8114 (mtt) cc_final: 0.7708 (mtm) REVERT: F 328 THR cc_start: 0.7401 (t) cc_final: 0.6664 (p) REVERT: F 341 GLN cc_start: 0.7938 (mm110) cc_final: 0.7394 (mm110) REVERT: F 342 SER cc_start: 0.7933 (t) cc_final: 0.7369 (p) REVERT: F 349 ASP cc_start: 0.6948 (OUTLIER) cc_final: 0.6582 (p0) REVERT: F 353 ARG cc_start: 0.7261 (mtm180) cc_final: 0.6781 (mtt180) REVERT: F 357 VAL cc_start: 0.7775 (t) cc_final: 0.7443 (p) REVERT: F 364 GLU cc_start: 0.7533 (tt0) cc_final: 0.7190 (tt0) REVERT: F 366 ASP cc_start: 0.7596 (m-30) cc_final: 0.7158 (m-30) REVERT: F 368 LYS cc_start: 0.8226 (ttmt) cc_final: 0.7588 (mtpp) REVERT: F 378 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7215 (mt-10) REVERT: F 379 ASP cc_start: 0.7313 (t0) cc_final: 0.6867 (t0) REVERT: F 381 GLU cc_start: 0.7149 (mm-30) cc_final: 0.6899 (mm-30) REVERT: F 392 ARG cc_start: 0.7099 (ttp-110) cc_final: 0.6260 (ttp-110) REVERT: F 396 GLU cc_start: 0.6976 (mt-10) cc_final: 0.6249 (mt-10) REVERT: F 404 GLN cc_start: 0.7631 (mt0) cc_final: 0.7259 (mt0) REVERT: F 405 LEU cc_start: 0.7672 (mp) cc_final: 0.7312 (mt) REVERT: F 414 ARG cc_start: 0.7519 (mtm180) cc_final: 0.7196 (ttm170) REVERT: F 415 LYS cc_start: 0.8371 (tptt) cc_final: 0.8166 (tptt) REVERT: F 416 ARG cc_start: 0.8243 (ptt90) cc_final: 0.7485 (tmm-80) REVERT: F 425 ASP cc_start: 0.7589 (m-30) cc_final: 0.7301 (m-30) REVERT: F 427 LYS cc_start: 0.7809 (mmtt) cc_final: 0.7394 (mmtt) REVERT: F 431 SER cc_start: 0.7935 (m) cc_final: 0.7530 (p) REVERT: G 15 ILE cc_start: 0.8189 (mt) cc_final: 0.7945 (mm) REVERT: G 20 HIS cc_start: 0.8569 (p-80) cc_final: 0.8254 (p90) REVERT: G 26 LEU cc_start: 0.8353 (mt) cc_final: 0.7854 (mt) REVERT: G 33 LYS cc_start: 0.7674 (mtmt) cc_final: 0.6943 (mtmt) REVERT: G 37 SER cc_start: 0.7690 (m) cc_final: 0.6786 (t) REVERT: G 40 VAL cc_start: 0.8014 (t) cc_final: 0.7681 (m) REVERT: G 47 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6733 (mt-10) REVERT: G 54 GLU cc_start: 0.7480 (mm-30) cc_final: 0.7243 (mm-30) REVERT: G 85 GLN cc_start: 0.7326 (mm-40) cc_final: 0.6902 (mm-40) REVERT: G 90 LYS cc_start: 0.8583 (tptm) cc_final: 0.8045 (tptm) REVERT: G 100 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7105 (mt-10) REVERT: G 108 LYS cc_start: 0.7603 (mtmt) cc_final: 0.7136 (mtmt) REVERT: G 112 LEU cc_start: 0.7836 (mt) cc_final: 0.7396 (mt) REVERT: G 116 PHE cc_start: 0.7763 (m-80) cc_final: 0.7504 (m-80) REVERT: G 117 ARG cc_start: 0.8030 (mmm160) cc_final: 0.7585 (mmm-85) REVERT: G 134 GLU cc_start: 0.7617 (tt0) cc_final: 0.6926 (tt0) REVERT: G 147 MET cc_start: 0.2991 (OUTLIER) cc_final: 0.2541 (ttp) REVERT: G 157 VAL cc_start: 0.7591 (t) cc_final: 0.7236 (m) REVERT: G 162 LYS cc_start: 0.7522 (ttmt) cc_final: 0.6964 (tmmt) REVERT: G 183 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7066 (mm-30) REVERT: G 201 LYS cc_start: 0.7271 (mttm) cc_final: 0.6937 (mttm) REVERT: G 212 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7660 (mm-30) REVERT: G 219 GLU cc_start: 0.7599 (tp30) cc_final: 0.6771 (tp30) REVERT: G 254 GLN cc_start: 0.7063 (mm-40) cc_final: 0.6370 (mm-40) REVERT: G 259 MET cc_start: 0.7223 (mmp) cc_final: 0.6416 (mmt) REVERT: G 260 MET cc_start: 0.7490 (mmt) cc_final: 0.7145 (mmt) REVERT: G 262 GLN cc_start: 0.7872 (mt0) cc_final: 0.7362 (mt0) REVERT: G 264 MET cc_start: 0.6640 (mmm) cc_final: 0.6332 (mmm) REVERT: G 275 LEU cc_start: 0.7947 (tp) cc_final: 0.7728 (tp) REVERT: G 276 ARG cc_start: 0.7078 (mtt90) cc_final: 0.6663 (mtt90) REVERT: G 283 VAL cc_start: 0.8042 (t) cc_final: 0.7823 (p) REVERT: G 311 CYS cc_start: 0.7847 (m) cc_final: 0.7416 (m) REVERT: G 322 SER cc_start: 0.8317 (p) cc_final: 0.8004 (t) REVERT: G 359 MET cc_start: 0.6579 (mtm) cc_final: 0.6134 (mtm) REVERT: G 369 GLN cc_start: 0.8385 (mp10) cc_final: 0.7985 (mp10) REVERT: G 372 LYS cc_start: 0.8425 (ttmt) cc_final: 0.7885 (ttmt) REVERT: G 374 ILE cc_start: 0.7770 (mt) cc_final: 0.7442 (tt) REVERT: G 377 ILE cc_start: 0.8100 (mt) cc_final: 0.7822 (mm) REVERT: G 404 ARG cc_start: 0.7259 (mtt90) cc_final: 0.6249 (mtt90) REVERT: G 427 LYS cc_start: 0.7635 (tttp) cc_final: 0.7124 (tttp) REVERT: G 431 GLU cc_start: 0.7447 (mt-10) cc_final: 0.6714 (mt-10) REVERT: G 435 GLU cc_start: 0.7015 (mt-10) cc_final: 0.6619 (mt-10) REVERT: G 445 LYS cc_start: 0.7117 (mttm) cc_final: 0.6733 (mttm) REVERT: H 33 LEU cc_start: 0.7688 (OUTLIER) cc_final: 0.7393 (mt) REVERT: H 37 LEU cc_start: 0.7917 (mt) cc_final: 0.6679 (tt) REVERT: H 83 LYS cc_start: 0.7962 (mtmm) cc_final: 0.7364 (mtmm) REVERT: H 101 THR cc_start: 0.7641 (m) cc_final: 0.7092 (t) REVERT: H 117 GLU cc_start: 0.7218 (tp30) cc_final: 0.6986 (tp30) REVERT: H 119 LEU cc_start: 0.7392 (OUTLIER) cc_final: 0.6996 (mp) REVERT: H 121 GLN cc_start: 0.7720 (mt0) cc_final: 0.6091 (mt0) REVERT: H 125 ARG cc_start: 0.7408 (mtm-85) cc_final: 0.6596 (mtm-85) REVERT: H 129 VAL cc_start: 0.7812 (t) cc_final: 0.7415 (m) REVERT: H 135 THR cc_start: 0.8024 (m) cc_final: 0.7635 (p) REVERT: H 178 MET cc_start: 0.7485 (tpp) cc_final: 0.6942 (tpp) REVERT: H 184 LYS cc_start: 0.8298 (ttpt) cc_final: 0.7954 (ttpt) REVERT: H 186 LYS cc_start: 0.8032 (ttpt) cc_final: 0.7704 (ttpt) REVERT: H 196 ASP cc_start: 0.7596 (m-30) cc_final: 0.7230 (m-30) REVERT: H 203 SER cc_start: 0.7936 (OUTLIER) cc_final: 0.7616 (p) REVERT: H 218 MET cc_start: 0.6886 (mtp) cc_final: 0.6627 (mtp) REVERT: H 229 ASP cc_start: 0.6737 (p0) cc_final: 0.6392 (p0) REVERT: H 235 ARG cc_start: 0.7134 (mtt180) cc_final: 0.6375 (mtt180) REVERT: H 238 VAL cc_start: 0.7789 (t) cc_final: 0.7432 (m) REVERT: H 260 LEU cc_start: 0.7843 (mt) cc_final: 0.7628 (mt) REVERT: H 271 GLU cc_start: 0.7635 (mp0) cc_final: 0.7378 (mp0) REVERT: H 282 GLU cc_start: 0.7811 (tt0) cc_final: 0.7252 (tt0) REVERT: H 285 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7193 (tt0) REVERT: H 286 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7415 (mt-10) REVERT: H 310 SER cc_start: 0.7939 (m) cc_final: 0.7685 (p) REVERT: H 317 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7221 (mt-10) REVERT: H 342 SER cc_start: 0.7155 (m) cc_final: 0.6490 (p) REVERT: H 353 ARG cc_start: 0.7173 (mtt90) cc_final: 0.6203 (mtt90) REVERT: H 369 GLN cc_start: 0.7309 (tp40) cc_final: 0.7101 (tt0) REVERT: H 381 GLU cc_start: 0.7288 (mm-30) cc_final: 0.6940 (mm-30) REVERT: H 385 ASP cc_start: 0.7727 (m-30) cc_final: 0.7491 (m-30) REVERT: H 410 SER cc_start: 0.7922 (t) cc_final: 0.7572 (p) REVERT: H 428 ARG cc_start: 0.7642 (tpt-90) cc_final: 0.7354 (tmt-80) REVERT: H 434 LEU cc_start: 0.7581 (mt) cc_final: 0.7260 (mt) REVERT: H 437 SER cc_start: 0.7153 (m) cc_final: 0.6782 (p) REVERT: H 438 ARG cc_start: 0.7402 (mtm180) cc_final: 0.7090 (mtm180) REVERT: H 444 LYS cc_start: 0.8274 (mttp) cc_final: 0.7740 (mttp) REVERT: I 24 LEU cc_start: 0.7413 (mt) cc_final: 0.7145 (mt) REVERT: I 34 GLN cc_start: 0.7801 (tm-30) cc_final: 0.7462 (tm-30) REVERT: I 43 GLU cc_start: 0.7437 (mp0) cc_final: 0.6833 (mp0) REVERT: I 47 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7416 (mt-10) REVERT: I 49 CYS cc_start: 0.8473 (m) cc_final: 0.7798 (m) REVERT: I 68 LEU cc_start: 0.8044 (mt) cc_final: 0.7672 (mp) REVERT: I 101 VAL cc_start: 0.7377 (m) cc_final: 0.6769 (p) REVERT: I 102 TYR cc_start: 0.6519 (m-80) cc_final: 0.5897 (m-80) REVERT: I 113 MET cc_start: 0.6746 (tpp) cc_final: 0.6492 (tpp) REVERT: I 117 ARG cc_start: 0.7358 (mmm160) cc_final: 0.6886 (mtp85) REVERT: I 123 ARG cc_start: 0.7425 (ttm110) cc_final: 0.6693 (tpp80) REVERT: I 124 ILE cc_start: 0.7953 (mt) cc_final: 0.7332 (tt) REVERT: I 125 LYS cc_start: 0.7855 (ttpp) cc_final: 0.7299 (ttpt) REVERT: I 126 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7215 (tt0) REVERT: I 137 GLU cc_start: 0.7411 (tt0) cc_final: 0.6705 (tt0) REVERT: I 162 LYS cc_start: 0.7665 (ttmt) cc_final: 0.7035 (tttp) REVERT: I 194 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6794 (mt-10) REVERT: I 212 GLU cc_start: 0.7372 (pt0) cc_final: 0.7117 (pt0) REVERT: I 216 GLU cc_start: 0.6814 (tt0) cc_final: 0.6574 (tt0) REVERT: I 232 LYS cc_start: 0.7904 (tttp) cc_final: 0.7594 (tttp) REVERT: I 233 GLU cc_start: 0.7110 (tt0) cc_final: 0.6697 (tt0) REVERT: I 249 ARG cc_start: 0.7230 (mtp85) cc_final: 0.6731 (mtp85) REVERT: I 262 GLN cc_start: 0.7323 (mt0) cc_final: 0.7017 (mt0) REVERT: I 281 LYS cc_start: 0.8194 (mttt) cc_final: 0.7893 (mttt) REVERT: I 285 LYS cc_start: 0.8178 (tttp) cc_final: 0.7963 (tttp) REVERT: I 286 TYR cc_start: 0.8106 (m-80) cc_final: 0.7621 (m-80) REVERT: I 287 ILE cc_start: 0.8349 (mt) cc_final: 0.8053 (tt) REVERT: I 310 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6704 (mt-10) REVERT: I 314 TYR cc_start: 0.7676 (t80) cc_final: 0.7314 (t80) REVERT: I 319 LEU cc_start: 0.7652 (mt) cc_final: 0.7327 (mt) REVERT: I 326 ILE cc_start: 0.8207 (mm) cc_final: 0.7823 (mp) REVERT: I 359 MET cc_start: 0.6870 (mtm) cc_final: 0.6623 (mtm) REVERT: I 370 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6573 (mt-10) REVERT: I 372 LYS cc_start: 0.7815 (OUTLIER) cc_final: 0.7546 (tppt) REVERT: I 396 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7142 (mt-10) REVERT: I 400 LYS cc_start: 0.7967 (mtpp) cc_final: 0.7498 (mtpp) REVERT: I 434 SER cc_start: 0.7256 (p) cc_final: 0.6996 (p) REVERT: I 435 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7435 (mm-30) REVERT: I 454 TYR cc_start: 0.7254 (m-80) cc_final: 0.6926 (m-80) REVERT: J 38 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6730 (mm-30) REVERT: J 40 ARG cc_start: 0.7223 (mtt90) cc_final: 0.6797 (mtt90) REVERT: J 46 MET cc_start: 0.6719 (mmt) cc_final: 0.5935 (mmt) REVERT: J 49 GLN cc_start: 0.7349 (mt0) cc_final: 0.6925 (mt0) REVERT: J 53 ARG cc_start: 0.7849 (mtp180) cc_final: 0.7644 (mtp180) REVERT: J 71 ARG cc_start: 0.6850 (mmm-85) cc_final: 0.6593 (mmm-85) REVERT: J 81 THR cc_start: 0.6729 (m) cc_final: 0.5976 (p) REVERT: J 86 ILE cc_start: 0.7309 (mm) cc_final: 0.6975 (tp) REVERT: J 98 THR cc_start: 0.7883 (m) cc_final: 0.7659 (p) REVERT: J 130 ARG cc_start: 0.7240 (ttm170) cc_final: 0.6794 (ttm170) REVERT: J 138 ILE cc_start: 0.7347 (mt) cc_final: 0.6712 (tp) REVERT: J 168 MET cc_start: 0.6796 (OUTLIER) cc_final: 0.6326 (tmm) REVERT: J 169 GLU cc_start: 0.7204 (tt0) cc_final: 0.6926 (tt0) REVERT: J 178 MET cc_start: 0.7964 (tpp) cc_final: 0.6939 (tpp) REVERT: J 180 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7415 (mt-10) REVERT: J 183 THR cc_start: 0.7446 (m) cc_final: 0.7090 (p) REVERT: J 207 ARG cc_start: 0.6198 (OUTLIER) cc_final: 0.5998 (mtt180) REVERT: J 242 VAL cc_start: 0.7744 (t) cc_final: 0.7136 (p) REVERT: J 244 LEU cc_start: 0.7772 (mt) cc_final: 0.7431 (mt) REVERT: J 246 GLU cc_start: 0.7406 (mt-10) cc_final: 0.6825 (mt-10) REVERT: J 248 ASP cc_start: 0.7650 (m-30) cc_final: 0.7262 (m-30) REVERT: J 273 ARG cc_start: 0.7541 (mtt180) cc_final: 0.7317 (mtt90) REVERT: J 335 ILE cc_start: 0.7883 (mt) cc_final: 0.7366 (mt) REVERT: J 336 ARG cc_start: 0.7088 (mtp180) cc_final: 0.5968 (mtp180) REVERT: J 340 TYR cc_start: 0.6928 (m-80) cc_final: 0.6461 (m-80) REVERT: J 341 GLN cc_start: 0.6833 (mm-40) cc_final: 0.6456 (mt0) REVERT: J 351 LEU cc_start: 0.8010 (mt) cc_final: 0.7765 (tp) REVERT: J 378 GLU cc_start: 0.6278 (mt-10) cc_final: 0.5743 (mp0) REVERT: J 380 VAL cc_start: 0.8067 (t) cc_final: 0.7649 (p) REVERT: J 382 MET cc_start: 0.6943 (mtt) cc_final: 0.6495 (mtt) REVERT: J 391 THR cc_start: 0.8214 (m) cc_final: 0.7810 (p) REVERT: J 415 LYS cc_start: 0.8475 (tptt) cc_final: 0.8267 (tptt) REVERT: J 425 ASP cc_start: 0.7540 (m-30) cc_final: 0.7312 (m-30) REVERT: J 443 MET cc_start: 0.7563 (ttp) cc_final: 0.7257 (ttp) REVERT: Q 55 LEU cc_start: 0.8333 (mt) cc_final: 0.8096 (mt) REVERT: Q 63 LEU cc_start: 0.8374 (mt) cc_final: 0.8058 (mt) REVERT: Q 90 ASP cc_start: 0.8063 (t0) cc_final: 0.7832 (t0) REVERT: R 59 MET cc_start: 0.7619 (tpp) cc_final: 0.7002 (tpp) REVERT: R 63 ASN cc_start: 0.7733 (t0) cc_final: 0.7405 (t0) REVERT: R 65 PHE cc_start: 0.7925 (t80) cc_final: 0.7640 (t80) REVERT: R 80 LEU cc_start: 0.9029 (mt) cc_final: 0.8826 (mt) REVERT: S 50 TYR cc_start: 0.6598 (t80) cc_final: 0.6312 (t80) REVERT: T 57 LYS cc_start: 0.8844 (mmmt) cc_final: 0.8369 (mmmt) REVERT: T 69 VAL cc_start: 0.8888 (t) cc_final: 0.8640 (p) REVERT: T 93 GLU cc_start: 0.6932 (OUTLIER) cc_final: 0.6195 (mp0) REVERT: T 113 GLU cc_start: 0.6492 (tm-30) cc_final: 0.6199 (pp20) REVERT: U 90 MET cc_start: 0.6703 (mmm) cc_final: 0.6019 (mmm) REVERT: U 93 GLN cc_start: 0.7283 (tt0) cc_final: 0.6474 (tp40) REVERT: U 116 ARG cc_start: 0.7801 (mtm110) cc_final: 0.7300 (mtm110) REVERT: U 125 GLN cc_start: 0.7968 (mt0) cc_final: 0.7265 (mm-40) REVERT: U 129 ARG cc_start: 0.8088 (tpt90) cc_final: 0.7867 (tpt90) REVERT: V 50 ILE cc_start: 0.7251 (OUTLIER) cc_final: 0.6989 (mm) REVERT: V 53 GLU cc_start: 0.8168 (tp30) cc_final: 0.7373 (tm-30) REVERT: V 93 GLN cc_start: 0.8023 (mt0) cc_final: 0.7741 (mt0) REVERT: W 41 TYR cc_start: 0.6150 (m-80) cc_final: 0.5880 (m-80) REVERT: W 96 SER cc_start: 0.8353 (m) cc_final: 0.8055 (p) REVERT: X 36 ARG cc_start: 0.8592 (mtt180) cc_final: 0.8321 (mtt-85) REVERT: X 62 LEU cc_start: 0.7962 (mt) cc_final: 0.7702 (tt) REVERT: X 67 ARG cc_start: 0.7570 (ttm110) cc_final: 0.7202 (ttm110) outliers start: 121 outliers final: 87 residues processed: 1543 average time/residue: 0.3190 time to fit residues: 768.2940 Evaluate side-chains 1604 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1497 time to evaluate : 1.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 628 TRP Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 765 PHE Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 897 LEU Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2031 GLN Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 316 LEU Chi-restraints excluded: chain F residue 333 THR Chi-restraints excluded: chain F residue 349 ASP Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 138 ILE Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 201 LYS Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 270 SER Chi-restraints excluded: chain H residue 275 GLN Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 263 LEU Chi-restraints excluded: chain I residue 298 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 207 ARG Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 348 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 436 GLU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain X residue 58 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 154 optimal weight: 1.9990 chunk 329 optimal weight: 3.9990 chunk 129 optimal weight: 0.8980 chunk 65 optimal weight: 6.9990 chunk 163 optimal weight: 3.9990 chunk 375 optimal weight: 3.9990 chunk 273 optimal weight: 9.9990 chunk 363 optimal weight: 0.0970 chunk 244 optimal weight: 0.9990 chunk 80 optimal weight: 0.9980 chunk 84 optimal weight: 3.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 819 GLN ** A 865 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2157 GLN A2175 ASN ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 GLN C 194 HIS G 380 GLN H 240 HIS H 341 GLN ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN Q 73 ASN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4093 r_free = 0.4093 target = 0.163247 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.138768 restraints weight = 86640.974| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3813 r_free = 0.3813 target = 0.142997 restraints weight = 42801.492| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3847 r_free = 0.3847 target = 0.145579 restraints weight = 24871.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3869 r_free = 0.3869 target = 0.147289 restraints weight = 16452.868| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 47)----------------| | r_work = 0.3882 r_free = 0.3882 target = 0.148404 restraints weight = 11944.185| |-----------------------------------------------------------------------------| r_work (final): 0.3875 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6723 moved from start: 0.4197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 45655 Z= 0.159 Angle : 0.589 15.063 63116 Z= 0.314 Chirality : 0.042 0.289 7191 Planarity : 0.004 0.082 6880 Dihedral : 22.900 168.678 8907 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 3.23 % Allowed : 20.12 % Favored : 76.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.27 (0.12), residues: 4636 helix: 1.60 (0.11), residues: 2292 sheet: -0.02 (0.20), residues: 684 loop : 0.30 (0.15), residues: 1660 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG C 124 TYR 0.040 0.001 TYR X 88 PHE 0.026 0.001 PHE A2105 TRP 0.026 0.002 TRP A 689 HIS 0.008 0.001 HIS C 19 Details of bonding type rmsd covalent geometry : bond 0.00332 (45647) covalent geometry : angle 0.58797 (63107) hydrogen bonds : bond 0.04020 ( 2220) hydrogen bonds : angle 3.99448 ( 6022) metal coordination : bond 0.01126 ( 8) metal coordination : angle 3.56908 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1647 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 130 poor density : 1517 time to evaluate : 1.554 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 610 ILE cc_start: 0.8894 (pt) cc_final: 0.8648 (mm) REVERT: A 635 LYS cc_start: 0.8449 (tppt) cc_final: 0.8189 (mppt) REVERT: A 657 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8215 (mm) REVERT: A 679 MET cc_start: 0.7473 (mtt) cc_final: 0.6749 (mmm) REVERT: A 685 GLU cc_start: 0.7546 (mm-30) cc_final: 0.6472 (mm-30) REVERT: A 687 LYS cc_start: 0.8590 (ttpt) cc_final: 0.8294 (ttpt) REVERT: A 702 GLN cc_start: 0.7949 (mt0) cc_final: 0.7652 (mm-40) REVERT: A 776 THR cc_start: 0.7716 (p) cc_final: 0.7378 (m) REVERT: A 802 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7130 (mt-10) REVERT: A 809 ASN cc_start: 0.7676 (t0) cc_final: 0.7329 (t0) REVERT: A 864 ARG cc_start: 0.8031 (mtp85) cc_final: 0.7445 (mtp180) REVERT: A 873 MET cc_start: 0.7841 (tpp) cc_final: 0.7611 (tpp) REVERT: A 896 GLN cc_start: 0.7685 (mm-40) cc_final: 0.7212 (mm-40) REVERT: A 897 LEU cc_start: 0.8394 (tp) cc_final: 0.7959 (tt) REVERT: A 910 ARG cc_start: 0.7093 (mmm-85) cc_final: 0.6780 (mmm-85) REVERT: A 923 PHE cc_start: 0.7439 (t80) cc_final: 0.7087 (t80) REVERT: A 928 LEU cc_start: 0.7865 (tp) cc_final: 0.7583 (tp) REVERT: A 1890 GLU cc_start: 0.7514 (mm-30) cc_final: 0.6805 (mm-30) REVERT: A 1894 LYS cc_start: 0.7795 (ptpp) cc_final: 0.7408 (ptpp) REVERT: A 1895 ARG cc_start: 0.7482 (ttp-170) cc_final: 0.7125 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7751 (ttp80) cc_final: 0.7513 (ttp80) REVERT: A 1905 PHE cc_start: 0.7904 (t80) cc_final: 0.7397 (t80) REVERT: A 1909 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6436 (mt-10) REVERT: A 1921 GLU cc_start: 0.7549 (mp0) cc_final: 0.7078 (mp0) REVERT: A 1948 PHE cc_start: 0.8262 (t80) cc_final: 0.7819 (t80) REVERT: A 1951 TYR cc_start: 0.7367 (m-80) cc_final: 0.6636 (m-80) REVERT: A 1974 GLU cc_start: 0.7512 (mm-30) cc_final: 0.7143 (mm-30) REVERT: A 2001 PRO cc_start: 0.7913 (Cg_exo) cc_final: 0.7594 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7584 (mt0) cc_final: 0.7191 (mm-40) REVERT: A 2055 LEU cc_start: 0.8248 (mt) cc_final: 0.7977 (mm) REVERT: A 2101 LEU cc_start: 0.8544 (mt) cc_final: 0.8296 (mt) REVERT: A 2134 VAL cc_start: 0.8323 (t) cc_final: 0.8096 (m) REVERT: A 2144 MET cc_start: 0.6747 (mmm) cc_final: 0.6543 (mmm) REVERT: A 2147 GLN cc_start: 0.8079 (mt0) cc_final: 0.7738 (tt0) REVERT: A 2160 ASP cc_start: 0.6784 (m-30) cc_final: 0.6366 (t0) REVERT: A 2164 TYR cc_start: 0.8038 (m-80) cc_final: 0.7428 (m-80) REVERT: A 2173 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7637 (mt-10) REVERT: A 2178 LYS cc_start: 0.8730 (ttmt) cc_final: 0.8424 (tttm) REVERT: A 2185 MET cc_start: 0.7657 (tmm) cc_final: 0.7283 (ppp) REVERT: B 177 LYS cc_start: 0.8419 (tttp) cc_final: 0.8068 (tttp) REVERT: B 183 ASN cc_start: 0.7253 (m-40) cc_final: 0.6731 (m-40) REVERT: B 194 GLU cc_start: 0.8033 (tp30) cc_final: 0.7238 (tp30) REVERT: B 214 TYR cc_start: 0.7521 (t80) cc_final: 0.6860 (t80) REVERT: C 6 LEU cc_start: 0.8724 (tp) cc_final: 0.8419 (tt) REVERT: C 23 SER cc_start: 0.8174 (m) cc_final: 0.7449 (p) REVERT: C 31 ARG cc_start: 0.7270 (mtt180) cc_final: 0.6716 (mmm-85) REVERT: C 38 LYS cc_start: 0.7833 (ttmm) cc_final: 0.7602 (ttmm) REVERT: C 41 THR cc_start: 0.7176 (m) cc_final: 0.6727 (t) REVERT: C 83 MET cc_start: 0.6529 (OUTLIER) cc_final: 0.6150 (mmt) REVERT: C 131 SER cc_start: 0.8359 (m) cc_final: 0.7833 (p) REVERT: C 158 VAL cc_start: 0.8669 (t) cc_final: 0.8249 (t) REVERT: C 165 LYS cc_start: 0.8522 (ttpp) cc_final: 0.8166 (ttpt) REVERT: C 170 ILE cc_start: 0.8219 (mt) cc_final: 0.7896 (mm) REVERT: C 172 ARG cc_start: 0.8157 (ttp-110) cc_final: 0.7772 (ttp-170) REVERT: C 174 ASN cc_start: 0.7827 (m-40) cc_final: 0.7377 (m-40) REVERT: C 181 THR cc_start: 0.8252 (m) cc_final: 0.7881 (t) REVERT: C 185 LYS cc_start: 0.7299 (mtmt) cc_final: 0.7045 (ttmm) REVERT: C 187 ILE cc_start: 0.8113 (mt) cc_final: 0.7672 (mm) REVERT: C 196 MET cc_start: 0.6367 (mmm) cc_final: 0.5764 (mmm) REVERT: C 220 MET cc_start: 0.7606 (mmt) cc_final: 0.7403 (tpp) REVERT: C 224 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8204 (tmtt) REVERT: C 272 ASN cc_start: 0.7380 (OUTLIER) cc_final: 0.7142 (p0) REVERT: C 273 GLU cc_start: 0.7235 (mp0) cc_final: 0.7020 (mp0) REVERT: C 283 ASN cc_start: 0.7969 (m-40) cc_final: 0.7455 (m-40) REVERT: C 291 GLU cc_start: 0.7056 (mt-10) cc_final: 0.6695 (mt-10) REVERT: C 310 GLN cc_start: 0.8236 (mt0) cc_final: 0.7956 (mt0) REVERT: C 341 THR cc_start: 0.8213 (m) cc_final: 0.7961 (t) REVERT: C 350 VAL cc_start: 0.8171 (t) cc_final: 0.7847 (m) REVERT: C 364 LYS cc_start: 0.8630 (ptmt) cc_final: 0.8349 (tttt) REVERT: C 373 GLU cc_start: 0.7662 (mp0) cc_final: 0.7460 (mp0) REVERT: C 390 CYS cc_start: 0.8043 (m) cc_final: 0.7511 (p) REVERT: D 25 GLN cc_start: 0.8068 (tp40) cc_final: 0.7243 (tp40) REVERT: D 35 LEU cc_start: 0.7855 (mt) cc_final: 0.7601 (mm) REVERT: D 36 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7181 (mm-30) REVERT: D 37 ASN cc_start: 0.7517 (m-40) cc_final: 0.6887 (m-40) REVERT: D 85 GLN cc_start: 0.7645 (mp10) cc_final: 0.7390 (mp10) REVERT: D 90 GLU cc_start: 0.7169 (tm-30) cc_final: 0.6775 (tm-30) REVERT: D 105 CYS cc_start: 0.8011 (t) cc_final: 0.7743 (m) REVERT: D 134 ARG cc_start: 0.7457 (mmm160) cc_final: 0.7191 (mmm160) REVERT: E 21 VAL cc_start: 0.7710 (t) cc_final: 0.7351 (p) REVERT: E 39 LEU cc_start: 0.7225 (mp) cc_final: 0.6948 (mp) REVERT: E 61 MET cc_start: 0.7267 (mmm) cc_final: 0.6806 (mmm) REVERT: E 85 GLN cc_start: 0.7492 (mm-40) cc_final: 0.7200 (mm-40) REVERT: E 86 GLU cc_start: 0.7486 (mm-30) cc_final: 0.6894 (mm-30) REVERT: E 101 VAL cc_start: 0.8354 (m) cc_final: 0.7869 (p) REVERT: E 128 LYS cc_start: 0.8266 (mmtt) cc_final: 0.8011 (mmtt) REVERT: E 129 GLU cc_start: 0.7264 (mt-10) cc_final: 0.6956 (mt-10) REVERT: E 158 ILE cc_start: 0.7937 (mt) cc_final: 0.7661 (mm) REVERT: E 168 LYS cc_start: 0.7626 (ttmt) cc_final: 0.7033 (ttmt) REVERT: E 186 GLU cc_start: 0.6909 (mm-30) cc_final: 0.6587 (mm-30) REVERT: E 205 ARG cc_start: 0.7535 (tpt-90) cc_final: 0.6936 (mmm160) REVERT: E 245 VAL cc_start: 0.8041 (t) cc_final: 0.7805 (m) REVERT: E 268 LYS cc_start: 0.7994 (mttp) cc_final: 0.7746 (mmtp) REVERT: E 274 LYS cc_start: 0.8386 (tttt) cc_final: 0.7746 (tttt) REVERT: E 280 ASN cc_start: 0.7931 (m-40) cc_final: 0.7482 (m110) REVERT: E 284 ASN cc_start: 0.7642 (m-40) cc_final: 0.6965 (m-40) REVERT: E 285 LYS cc_start: 0.7696 (ttmm) cc_final: 0.7307 (ttmm) REVERT: E 288 ASP cc_start: 0.7197 (m-30) cc_final: 0.6754 (m-30) REVERT: E 295 VAL cc_start: 0.7716 (OUTLIER) cc_final: 0.7315 (p) REVERT: E 301 VAL cc_start: 0.7646 (t) cc_final: 0.7317 (m) REVERT: E 312 PHE cc_start: 0.6883 (m-80) cc_final: 0.6448 (m-80) REVERT: E 317 ARG cc_start: 0.7274 (ttt-90) cc_final: 0.6969 (ttt180) REVERT: E 356 ASP cc_start: 0.6677 (t0) cc_final: 0.6181 (t70) REVERT: E 372 LYS cc_start: 0.8293 (mtpt) cc_final: 0.7941 (mtpt) REVERT: E 389 GLU cc_start: 0.7802 (tt0) cc_final: 0.7132 (tt0) REVERT: E 427 LYS cc_start: 0.7947 (OUTLIER) cc_final: 0.7218 (tttp) REVERT: E 445 LYS cc_start: 0.7918 (mmtp) cc_final: 0.7395 (mmtp) REVERT: F 18 ARG cc_start: 0.7483 (mmm-85) cc_final: 0.7121 (mmm-85) REVERT: F 38 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6922 (mm-30) REVERT: F 46 MET cc_start: 0.6561 (mmm) cc_final: 0.6322 (mmm) REVERT: F 88 MET cc_start: 0.7461 (mmp) cc_final: 0.7250 (mmp) REVERT: F 99 PRO cc_start: 0.8254 (Cg_exo) cc_final: 0.8050 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6918 (mt-10) REVERT: F 113 MET cc_start: 0.7133 (ptp) cc_final: 0.6803 (ptm) REVERT: F 115 LYS cc_start: 0.7447 (mtmt) cc_final: 0.7008 (mtmt) REVERT: F 144 GLU cc_start: 0.6965 (tt0) cc_final: 0.6565 (tt0) REVERT: F 147 ILE cc_start: 0.7791 (mt) cc_final: 0.7528 (mt) REVERT: F 167 GLU cc_start: 0.7481 (mt-10) cc_final: 0.7166 (mt-10) REVERT: F 168 MET cc_start: 0.5661 (mtp) cc_final: 0.5454 (mtp) REVERT: F 172 TYR cc_start: 0.7381 (m-80) cc_final: 0.7090 (m-80) REVERT: F 180 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7215 (mm-30) REVERT: F 183 THR cc_start: 0.8305 (m) cc_final: 0.7883 (p) REVERT: F 184 LYS cc_start: 0.8324 (mmtm) cc_final: 0.7704 (mmtm) REVERT: F 201 LYS cc_start: 0.7839 (tttp) cc_final: 0.7344 (tttp) REVERT: F 234 LYS cc_start: 0.7832 (mttt) cc_final: 0.7425 (mttt) REVERT: F 235 ARG cc_start: 0.6927 (ttt90) cc_final: 0.6429 (ttm-80) REVERT: F 236 LYS cc_start: 0.7981 (mmtp) cc_final: 0.7635 (mmtp) REVERT: F 239 VAL cc_start: 0.8325 (t) cc_final: 0.8008 (p) REVERT: F 261 PHE cc_start: 0.7468 (m-80) cc_final: 0.7176 (m-80) REVERT: F 268 ILE cc_start: 0.6812 (mt) cc_final: 0.6525 (mt) REVERT: F 274 GLU cc_start: 0.7199 (mm-30) cc_final: 0.6933 (mm-30) REVERT: F 275 GLN cc_start: 0.7900 (tt0) cc_final: 0.7642 (tt0) REVERT: F 314 ARG cc_start: 0.7500 (mmt90) cc_final: 0.6486 (mmt90) REVERT: F 326 MET cc_start: 0.8114 (mtt) cc_final: 0.7703 (mtm) REVERT: F 342 SER cc_start: 0.7935 (t) cc_final: 0.7310 (p) REVERT: F 349 ASP cc_start: 0.6890 (OUTLIER) cc_final: 0.6611 (p0) REVERT: F 354 LEU cc_start: 0.7761 (OUTLIER) cc_final: 0.7469 (pp) REVERT: F 357 VAL cc_start: 0.7808 (t) cc_final: 0.7440 (p) REVERT: F 364 GLU cc_start: 0.7563 (tt0) cc_final: 0.7206 (tt0) REVERT: F 366 ASP cc_start: 0.7614 (m-30) cc_final: 0.7152 (m-30) REVERT: F 368 LYS cc_start: 0.8227 (ttmt) cc_final: 0.7570 (mtpp) REVERT: F 379 ASP cc_start: 0.7310 (t0) cc_final: 0.6879 (t0) REVERT: F 381 GLU cc_start: 0.7143 (mm-30) cc_final: 0.6878 (mm-30) REVERT: F 389 VAL cc_start: 0.8029 (t) cc_final: 0.7339 (p) REVERT: F 392 ARG cc_start: 0.7086 (ttp-110) cc_final: 0.6231 (ttp-110) REVERT: F 396 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6243 (mt-10) REVERT: F 405 LEU cc_start: 0.7680 (mp) cc_final: 0.7339 (mp) REVERT: F 414 ARG cc_start: 0.7527 (mtm180) cc_final: 0.7195 (ttm170) REVERT: F 415 LYS cc_start: 0.8382 (tptt) cc_final: 0.8179 (tptt) REVERT: F 427 LYS cc_start: 0.7811 (mmtt) cc_final: 0.7395 (mmtt) REVERT: F 431 SER cc_start: 0.7939 (m) cc_final: 0.7539 (p) REVERT: G 15 ILE cc_start: 0.8147 (mt) cc_final: 0.7927 (mm) REVERT: G 26 LEU cc_start: 0.8357 (mt) cc_final: 0.7910 (mt) REVERT: G 33 LYS cc_start: 0.7687 (mtmt) cc_final: 0.6995 (mtmt) REVERT: G 37 SER cc_start: 0.7657 (m) cc_final: 0.6779 (t) REVERT: G 40 VAL cc_start: 0.8017 (t) cc_final: 0.7661 (m) REVERT: G 47 GLU cc_start: 0.7163 (mt-10) cc_final: 0.6720 (mt-10) REVERT: G 54 GLU cc_start: 0.7461 (mm-30) cc_final: 0.7236 (mm-30) REVERT: G 85 GLN cc_start: 0.7343 (mm-40) cc_final: 0.6920 (mm-40) REVERT: G 90 LYS cc_start: 0.8578 (tptm) cc_final: 0.8050 (tptm) REVERT: G 100 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7171 (mt-10) REVERT: G 108 LYS cc_start: 0.7624 (mtmt) cc_final: 0.7121 (mtmt) REVERT: G 112 LEU cc_start: 0.7821 (mt) cc_final: 0.7338 (mt) REVERT: G 114 GLU cc_start: 0.7361 (mt-10) cc_final: 0.7088 (mt-10) REVERT: G 116 PHE cc_start: 0.7765 (m-80) cc_final: 0.7547 (m-80) REVERT: G 117 ARG cc_start: 0.8028 (mmm160) cc_final: 0.7642 (mmm-85) REVERT: G 134 GLU cc_start: 0.7609 (tt0) cc_final: 0.6835 (tt0) REVERT: G 147 MET cc_start: 0.2971 (OUTLIER) cc_final: 0.2510 (ttp) REVERT: G 157 VAL cc_start: 0.7614 (t) cc_final: 0.7258 (m) REVERT: G 162 LYS cc_start: 0.7548 (ttmt) cc_final: 0.7013 (tmmt) REVERT: G 183 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7068 (mm-30) REVERT: G 201 LYS cc_start: 0.7267 (mttm) cc_final: 0.6920 (mttm) REVERT: G 219 GLU cc_start: 0.7583 (tp30) cc_final: 0.6777 (tp30) REVERT: G 254 GLN cc_start: 0.7013 (mm-40) cc_final: 0.6376 (mm-40) REVERT: G 259 MET cc_start: 0.7189 (mmp) cc_final: 0.6381 (mmt) REVERT: G 260 MET cc_start: 0.7461 (mmt) cc_final: 0.7110 (mmt) REVERT: G 262 GLN cc_start: 0.7863 (mt0) cc_final: 0.7359 (mt0) REVERT: G 264 MET cc_start: 0.6618 (mmm) cc_final: 0.6343 (mmm) REVERT: G 275 LEU cc_start: 0.7944 (tp) cc_final: 0.7720 (tp) REVERT: G 276 ARG cc_start: 0.7081 (mtt90) cc_final: 0.6555 (mtt90) REVERT: G 283 VAL cc_start: 0.8042 (t) cc_final: 0.7811 (p) REVERT: G 322 SER cc_start: 0.8294 (p) cc_final: 0.8011 (t) REVERT: G 359 MET cc_start: 0.6590 (mtm) cc_final: 0.6148 (mtm) REVERT: G 364 MET cc_start: 0.7590 (mmt) cc_final: 0.7317 (mmp) REVERT: G 369 GLN cc_start: 0.8385 (mp10) cc_final: 0.7966 (mp10) REVERT: G 372 LYS cc_start: 0.8439 (ttmt) cc_final: 0.7909 (ttmt) REVERT: G 374 ILE cc_start: 0.7766 (mt) cc_final: 0.7471 (tt) REVERT: G 404 ARG cc_start: 0.7259 (mtt90) cc_final: 0.6231 (mtt90) REVERT: G 431 GLU cc_start: 0.7451 (mt-10) cc_final: 0.6720 (mt-10) REVERT: G 435 GLU cc_start: 0.7004 (mt-10) cc_final: 0.6626 (mt-10) REVERT: G 445 LYS cc_start: 0.7123 (mttm) cc_final: 0.6749 (mttm) REVERT: H 33 LEU cc_start: 0.7687 (OUTLIER) cc_final: 0.7386 (mt) REVERT: H 37 LEU cc_start: 0.7930 (mt) cc_final: 0.6690 (tt) REVERT: H 83 LYS cc_start: 0.8000 (mtmm) cc_final: 0.7405 (mtmm) REVERT: H 101 THR cc_start: 0.7624 (m) cc_final: 0.7071 (t) REVERT: H 117 GLU cc_start: 0.7199 (tp30) cc_final: 0.6969 (tp30) REVERT: H 119 LEU cc_start: 0.7395 (OUTLIER) cc_final: 0.7005 (mp) REVERT: H 121 GLN cc_start: 0.7727 (mt0) cc_final: 0.6105 (mt0) REVERT: H 125 ARG cc_start: 0.7425 (mtm-85) cc_final: 0.6570 (mtm-85) REVERT: H 129 VAL cc_start: 0.7810 (t) cc_final: 0.7402 (m) REVERT: H 135 THR cc_start: 0.8034 (m) cc_final: 0.7668 (p) REVERT: H 178 MET cc_start: 0.7482 (tpp) cc_final: 0.7001 (tpp) REVERT: H 184 LYS cc_start: 0.8304 (ttpt) cc_final: 0.7955 (ttpt) REVERT: H 186 LYS cc_start: 0.8059 (ttpt) cc_final: 0.7739 (ttpt) REVERT: H 196 ASP cc_start: 0.7606 (m-30) cc_final: 0.7175 (m-30) REVERT: H 197 LYS cc_start: 0.8323 (mttm) cc_final: 0.8014 (mttm) REVERT: H 203 SER cc_start: 0.7928 (OUTLIER) cc_final: 0.7636 (p) REVERT: H 218 MET cc_start: 0.6854 (mtp) cc_final: 0.6632 (mtp) REVERT: H 229 ASP cc_start: 0.6740 (p0) cc_final: 0.6443 (p0) REVERT: H 235 ARG cc_start: 0.7192 (mtt180) cc_final: 0.6474 (mtt180) REVERT: H 238 VAL cc_start: 0.7790 (t) cc_final: 0.7427 (m) REVERT: H 260 LEU cc_start: 0.7851 (mt) cc_final: 0.7621 (mt) REVERT: H 271 GLU cc_start: 0.7615 (mp0) cc_final: 0.7352 (mp0) REVERT: H 282 GLU cc_start: 0.7824 (tt0) cc_final: 0.7233 (tt0) REVERT: H 285 GLU cc_start: 0.7534 (mt-10) cc_final: 0.7215 (tt0) REVERT: H 286 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7435 (mt-10) REVERT: H 310 SER cc_start: 0.7948 (m) cc_final: 0.7666 (p) REVERT: H 317 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7239 (mt-10) REVERT: H 342 SER cc_start: 0.7145 (m) cc_final: 0.6490 (p) REVERT: H 353 ARG cc_start: 0.7206 (mtt90) cc_final: 0.6243 (mtt90) REVERT: H 369 GLN cc_start: 0.7298 (tp40) cc_final: 0.7092 (tt0) REVERT: H 378 GLU cc_start: 0.6347 (mt-10) cc_final: 0.5917 (mt-10) REVERT: H 381 GLU cc_start: 0.7282 (mm-30) cc_final: 0.6922 (mm-30) REVERT: H 385 ASP cc_start: 0.7731 (m-30) cc_final: 0.7491 (m-30) REVERT: H 410 SER cc_start: 0.7907 (t) cc_final: 0.7561 (p) REVERT: H 428 ARG cc_start: 0.7623 (tpt-90) cc_final: 0.7018 (tmt-80) REVERT: H 434 LEU cc_start: 0.7586 (mt) cc_final: 0.7307 (mt) REVERT: H 437 SER cc_start: 0.7203 (m) cc_final: 0.6997 (p) REVERT: H 438 ARG cc_start: 0.7423 (mtm180) cc_final: 0.7165 (mtm180) REVERT: H 444 LYS cc_start: 0.8327 (mttp) cc_final: 0.7804 (mttp) REVERT: I 24 LEU cc_start: 0.7428 (mt) cc_final: 0.7144 (mt) REVERT: I 34 GLN cc_start: 0.7778 (tm-30) cc_final: 0.7440 (tm-30) REVERT: I 43 GLU cc_start: 0.7419 (mp0) cc_final: 0.6834 (mp0) REVERT: I 47 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7385 (mt-10) REVERT: I 49 CYS cc_start: 0.8496 (m) cc_final: 0.7783 (m) REVERT: I 68 LEU cc_start: 0.8037 (mt) cc_final: 0.7670 (mp) REVERT: I 101 VAL cc_start: 0.7391 (m) cc_final: 0.6778 (p) REVERT: I 102 TYR cc_start: 0.6513 (m-80) cc_final: 0.5904 (m-80) REVERT: I 113 MET cc_start: 0.6776 (tpp) cc_final: 0.6462 (tpp) REVERT: I 117 ARG cc_start: 0.7359 (mmm160) cc_final: 0.6903 (mtp85) REVERT: I 123 ARG cc_start: 0.7477 (ttm110) cc_final: 0.6719 (tpp80) REVERT: I 124 ILE cc_start: 0.7958 (mt) cc_final: 0.7331 (tt) REVERT: I 125 LYS cc_start: 0.7831 (ttpp) cc_final: 0.7270 (ttpt) REVERT: I 126 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7219 (tt0) REVERT: I 137 GLU cc_start: 0.7393 (tt0) cc_final: 0.6670 (tt0) REVERT: I 162 LYS cc_start: 0.7644 (ttmt) cc_final: 0.7041 (tttp) REVERT: I 194 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6825 (mt-10) REVERT: I 212 GLU cc_start: 0.7381 (pt0) cc_final: 0.7104 (pt0) REVERT: I 216 GLU cc_start: 0.6804 (tt0) cc_final: 0.6572 (tt0) REVERT: I 232 LYS cc_start: 0.7915 (tttp) cc_final: 0.7608 (tttp) REVERT: I 233 GLU cc_start: 0.7120 (tt0) cc_final: 0.6721 (tt0) REVERT: I 249 ARG cc_start: 0.7213 (mtp85) cc_final: 0.6713 (mtp85) REVERT: I 262 GLN cc_start: 0.7369 (mt0) cc_final: 0.7065 (mt0) REVERT: I 281 LYS cc_start: 0.8200 (mttt) cc_final: 0.7884 (mttt) REVERT: I 285 LYS cc_start: 0.8172 (tttp) cc_final: 0.7951 (tttp) REVERT: I 286 TYR cc_start: 0.8107 (m-80) cc_final: 0.7616 (m-80) REVERT: I 287 ILE cc_start: 0.8363 (mt) cc_final: 0.8058 (tt) REVERT: I 310 GLU cc_start: 0.7139 (mt-10) cc_final: 0.6722 (mt-10) REVERT: I 314 TYR cc_start: 0.7643 (t80) cc_final: 0.7306 (t80) REVERT: I 319 LEU cc_start: 0.7673 (mt) cc_final: 0.7355 (mt) REVERT: I 326 ILE cc_start: 0.8203 (mm) cc_final: 0.7830 (mp) REVERT: I 359 MET cc_start: 0.6884 (mtm) cc_final: 0.6651 (mtm) REVERT: I 370 GLU cc_start: 0.7329 (mt-10) cc_final: 0.6562 (mt-10) REVERT: I 372 LYS cc_start: 0.7827 (OUTLIER) cc_final: 0.7555 (tppt) REVERT: I 396 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7144 (mt-10) REVERT: I 400 LYS cc_start: 0.7983 (mtpp) cc_final: 0.7480 (mtpp) REVERT: I 434 SER cc_start: 0.7248 (p) cc_final: 0.6988 (p) REVERT: I 435 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7373 (mm-30) REVERT: I 454 TYR cc_start: 0.7273 (m-80) cc_final: 0.7011 (m-80) REVERT: J 38 GLU cc_start: 0.7216 (mm-30) cc_final: 0.6736 (mm-30) REVERT: J 40 ARG cc_start: 0.7224 (mtt90) cc_final: 0.6850 (mtt90) REVERT: J 46 MET cc_start: 0.6722 (mmt) cc_final: 0.5874 (mmt) REVERT: J 49 GLN cc_start: 0.7362 (mt0) cc_final: 0.6950 (mt0) REVERT: J 53 ARG cc_start: 0.7844 (mtp180) cc_final: 0.7488 (mtp180) REVERT: J 75 ILE cc_start: 0.7659 (mm) cc_final: 0.7415 (mp) REVERT: J 81 THR cc_start: 0.6668 (m) cc_final: 0.5877 (p) REVERT: J 86 ILE cc_start: 0.7310 (mm) cc_final: 0.7024 (tp) REVERT: J 98 THR cc_start: 0.7866 (m) cc_final: 0.7645 (p) REVERT: J 115 LYS cc_start: 0.7909 (mtmt) cc_final: 0.7668 (mtmm) REVERT: J 130 ARG cc_start: 0.7249 (ttm170) cc_final: 0.6813 (ttm170) REVERT: J 138 ILE cc_start: 0.7379 (mt) cc_final: 0.6737 (tp) REVERT: J 168 MET cc_start: 0.6765 (OUTLIER) cc_final: 0.6316 (tmm) REVERT: J 169 GLU cc_start: 0.7193 (tt0) cc_final: 0.6963 (tt0) REVERT: J 178 MET cc_start: 0.7972 (tpp) cc_final: 0.6959 (tpp) REVERT: J 180 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7427 (mt-10) REVERT: J 183 THR cc_start: 0.7417 (m) cc_final: 0.7062 (p) REVERT: J 242 VAL cc_start: 0.7754 (t) cc_final: 0.7229 (p) REVERT: J 244 LEU cc_start: 0.7832 (mt) cc_final: 0.7537 (mt) REVERT: J 246 GLU cc_start: 0.7376 (mt-10) cc_final: 0.6816 (mt-10) REVERT: J 248 ASP cc_start: 0.7660 (m-30) cc_final: 0.7273 (m-30) REVERT: J 335 ILE cc_start: 0.7877 (mt) cc_final: 0.7347 (mt) REVERT: J 336 ARG cc_start: 0.7058 (mtp180) cc_final: 0.6010 (mtp180) REVERT: J 340 TYR cc_start: 0.6941 (m-80) cc_final: 0.6457 (m-80) REVERT: J 341 GLN cc_start: 0.6813 (mm-40) cc_final: 0.6449 (mt0) REVERT: J 351 LEU cc_start: 0.8012 (mt) cc_final: 0.7738 (tp) REVERT: J 378 GLU cc_start: 0.6303 (mt-10) cc_final: 0.5792 (mp0) REVERT: J 380 VAL cc_start: 0.8069 (t) cc_final: 0.7649 (p) REVERT: J 382 MET cc_start: 0.6957 (mtt) cc_final: 0.6531 (mtt) REVERT: J 391 THR cc_start: 0.8201 (m) cc_final: 0.7802 (p) REVERT: J 425 ASP cc_start: 0.7550 (m-30) cc_final: 0.7314 (m-30) REVERT: J 443 MET cc_start: 0.7562 (ttp) cc_final: 0.7222 (ttp) REVERT: J 451 LEU cc_start: 0.7547 (mp) cc_final: 0.7212 (mp) REVERT: Q 55 LEU cc_start: 0.8368 (mt) cc_final: 0.8125 (mt) REVERT: Q 63 LEU cc_start: 0.8311 (mt) cc_final: 0.8011 (mt) REVERT: Q 90 ASP cc_start: 0.8009 (t0) cc_final: 0.7795 (t0) REVERT: R 59 MET cc_start: 0.7648 (tpp) cc_final: 0.7009 (tpp) REVERT: R 65 PHE cc_start: 0.7961 (t80) cc_final: 0.7662 (t80) REVERT: R 73 ILE cc_start: 0.8750 (mt) cc_final: 0.8357 (tp) REVERT: R 80 LEU cc_start: 0.9018 (mt) cc_final: 0.8773 (mt) REVERT: S 50 TYR cc_start: 0.6584 (t80) cc_final: 0.6295 (t80) REVERT: T 57 LYS cc_start: 0.8869 (mmmt) cc_final: 0.8389 (mmmt) REVERT: T 59 MET cc_start: 0.7161 (tpp) cc_final: 0.6621 (tpp) REVERT: T 69 VAL cc_start: 0.8887 (t) cc_final: 0.8639 (p) REVERT: T 93 GLU cc_start: 0.6944 (OUTLIER) cc_final: 0.6212 (mp0) REVERT: T 113 GLU cc_start: 0.6521 (tm-30) cc_final: 0.6216 (pp20) REVERT: U 90 MET cc_start: 0.6722 (mmm) cc_final: 0.6043 (mmm) REVERT: U 93 GLN cc_start: 0.7344 (tt0) cc_final: 0.6871 (tp40) REVERT: U 116 ARG cc_start: 0.7829 (mtm110) cc_final: 0.7324 (mtm110) REVERT: U 125 GLN cc_start: 0.7945 (mt0) cc_final: 0.7246 (mm-40) REVERT: U 129 ARG cc_start: 0.8094 (tpt90) cc_final: 0.7881 (tpt90) REVERT: V 50 ILE cc_start: 0.7278 (OUTLIER) cc_final: 0.7019 (mm) REVERT: V 53 GLU cc_start: 0.8186 (tp30) cc_final: 0.7399 (tm-30) REVERT: V 93 GLN cc_start: 0.8048 (mt0) cc_final: 0.7760 (mt0) REVERT: W 41 TYR cc_start: 0.6124 (m-80) cc_final: 0.5845 (m-80) REVERT: W 96 SER cc_start: 0.8396 (m) cc_final: 0.8077 (p) REVERT: X 36 ARG cc_start: 0.8600 (mtt180) cc_final: 0.8297 (mtt-85) REVERT: X 62 LEU cc_start: 0.7926 (mt) cc_final: 0.7692 (tt) REVERT: X 67 ARG cc_start: 0.7574 (ttm110) cc_final: 0.7212 (ttm110) outliers start: 130 outliers final: 97 residues processed: 1559 average time/residue: 0.3180 time to fit residues: 773.7813 Evaluate side-chains 1618 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1504 time to evaluate : 1.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2058 GLU Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain B residue 174 ARG Chi-restraints excluded: chain B residue 185 ARG Chi-restraints excluded: chain C residue 73 GLN Chi-restraints excluded: chain C residue 83 MET Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 239 THR Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 281 LYS Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 374 ILE Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 316 LEU Chi-restraints excluded: chain F residue 333 THR Chi-restraints excluded: chain F residue 349 ASP Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 275 GLN Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 313 ASN Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 395 LEU Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 76 LYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 134 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 298 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 171 ILE Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 427 LYS Chi-restraints excluded: chain J residue 436 GLU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain S residue 62 ILE Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 48 optimal weight: 0.9990 chunk 259 optimal weight: 3.9990 chunk 50 optimal weight: 0.7980 chunk 435 optimal weight: 3.9990 chunk 442 optimal weight: 1.9990 chunk 176 optimal weight: 2.9990 chunk 207 optimal weight: 0.6980 chunk 68 optimal weight: 0.9990 chunk 45 optimal weight: 1.9990 chunk 285 optimal weight: 0.8980 chunk 449 optimal weight: 3.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 865 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2175 ASN C 133 HIS C 194 HIS F 44 GLN F 453 ASN I 420 ASN ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN R 95 GLN ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.163489 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.138987 restraints weight = 86545.869| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.143183 restraints weight = 42784.545| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.145836 restraints weight = 25000.266| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3871 r_free = 0.3871 target = 0.147508 restraints weight = 16427.098| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3885 r_free = 0.3885 target = 0.148613 restraints weight = 11948.317| |-----------------------------------------------------------------------------| r_work (final): 0.3880 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6719 moved from start: 0.4326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 45655 Z= 0.152 Angle : 0.597 16.398 63116 Z= 0.317 Chirality : 0.042 0.280 7191 Planarity : 0.005 0.143 6880 Dihedral : 22.894 168.701 8907 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 2.98 % Allowed : 21.17 % Favored : 75.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.23 (0.12), residues: 4636 helix: 1.58 (0.11), residues: 2287 sheet: -0.05 (0.20), residues: 682 loop : 0.27 (0.15), residues: 1667 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG J 284 TYR 0.041 0.001 TYR R 83 PHE 0.029 0.001 PHE C 248 TRP 0.030 0.002 TRP A 689 HIS 0.010 0.001 HIS A 659 Details of bonding type rmsd covalent geometry : bond 0.00321 (45647) covalent geometry : angle 0.59580 (63107) hydrogen bonds : bond 0.03939 ( 2220) hydrogen bonds : angle 3.98666 ( 6022) metal coordination : bond 0.00979 ( 8) metal coordination : angle 3.45242 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1615 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1495 time to evaluate : 1.674 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8898 (pt) cc_final: 0.8644 (mm) REVERT: A 628 TRP cc_start: 0.7961 (t-100) cc_final: 0.7670 (t-100) REVERT: A 635 LYS cc_start: 0.8423 (tppt) cc_final: 0.8214 (mppt) REVERT: A 657 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8173 (mm) REVERT: A 679 MET cc_start: 0.7476 (mtt) cc_final: 0.6744 (mmm) REVERT: A 685 GLU cc_start: 0.7447 (mm-30) cc_final: 0.6380 (mm-30) REVERT: A 702 GLN cc_start: 0.7953 (mt0) cc_final: 0.7667 (mm-40) REVERT: A 733 GLN cc_start: 0.7997 (mm110) cc_final: 0.7499 (mm-40) REVERT: A 802 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7101 (mt-10) REVERT: A 809 ASN cc_start: 0.7694 (t0) cc_final: 0.7344 (t0) REVERT: A 816 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7228 (mt-10) REVERT: A 864 ARG cc_start: 0.8038 (mtp85) cc_final: 0.7467 (mtp180) REVERT: A 896 GLN cc_start: 0.7665 (mm-40) cc_final: 0.7190 (mm-40) REVERT: A 897 LEU cc_start: 0.8373 (OUTLIER) cc_final: 0.7935 (tt) REVERT: A 910 ARG cc_start: 0.7075 (mmm-85) cc_final: 0.6791 (mmm-85) REVERT: A 923 PHE cc_start: 0.7434 (t80) cc_final: 0.7070 (t80) REVERT: A 928 LEU cc_start: 0.7841 (tp) cc_final: 0.7561 (tp) REVERT: A 1890 GLU cc_start: 0.7494 (mm-30) cc_final: 0.6807 (mm-30) REVERT: A 1894 LYS cc_start: 0.7796 (ptpp) cc_final: 0.7405 (ptpp) REVERT: A 1895 ARG cc_start: 0.7485 (ttp-170) cc_final: 0.7122 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7736 (ttp80) cc_final: 0.7424 (ttp80) REVERT: A 1905 PHE cc_start: 0.7905 (t80) cc_final: 0.7394 (t80) REVERT: A 1909 GLU cc_start: 0.7070 (mt-10) cc_final: 0.6425 (mt-10) REVERT: A 1921 GLU cc_start: 0.7560 (mp0) cc_final: 0.7084 (mp0) REVERT: A 1948 PHE cc_start: 0.8260 (t80) cc_final: 0.7825 (t80) REVERT: A 1951 TYR cc_start: 0.7350 (m-80) cc_final: 0.6627 (m-80) REVERT: A 1974 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7129 (mm-30) REVERT: A 2001 PRO cc_start: 0.7919 (Cg_exo) cc_final: 0.7592 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7582 (mt0) cc_final: 0.7196 (mm-40) REVERT: A 2101 LEU cc_start: 0.8528 (mt) cc_final: 0.8278 (mt) REVERT: A 2134 VAL cc_start: 0.8310 (t) cc_final: 0.8095 (m) REVERT: A 2147 GLN cc_start: 0.8056 (mt0) cc_final: 0.7788 (tt0) REVERT: A 2160 ASP cc_start: 0.6781 (m-30) cc_final: 0.6411 (t0) REVERT: A 2164 TYR cc_start: 0.8032 (m-80) cc_final: 0.7449 (m-80) REVERT: A 2173 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7629 (mt-10) REVERT: A 2178 LYS cc_start: 0.8733 (ttmt) cc_final: 0.8468 (tttm) REVERT: A 2185 MET cc_start: 0.7645 (tmm) cc_final: 0.7273 (ppp) REVERT: B 177 LYS cc_start: 0.8388 (tttp) cc_final: 0.8072 (tttp) REVERT: B 183 ASN cc_start: 0.7122 (m-40) cc_final: 0.6728 (m-40) REVERT: B 194 GLU cc_start: 0.8021 (tp30) cc_final: 0.7234 (tp30) REVERT: B 214 TYR cc_start: 0.7497 (t80) cc_final: 0.6854 (t80) REVERT: C 6 LEU cc_start: 0.8732 (tp) cc_final: 0.8423 (tt) REVERT: C 31 ARG cc_start: 0.7236 (mtt180) cc_final: 0.6747 (mtm-85) REVERT: C 38 LYS cc_start: 0.7934 (ttmm) cc_final: 0.7729 (ttmm) REVERT: C 41 THR cc_start: 0.7349 (m) cc_final: 0.6774 (t) REVERT: C 61 GLN cc_start: 0.7755 (tt0) cc_final: 0.7438 (tt0) REVERT: C 71 GLN cc_start: 0.8546 (tp-100) cc_final: 0.8320 (tp-100) REVERT: C 72 ARG cc_start: 0.7445 (ttp80) cc_final: 0.7140 (ttp80) REVERT: C 83 MET cc_start: 0.6541 (OUTLIER) cc_final: 0.6186 (mmt) REVERT: C 131 SER cc_start: 0.8345 (m) cc_final: 0.7810 (p) REVERT: C 158 VAL cc_start: 0.8654 (t) cc_final: 0.8246 (t) REVERT: C 165 LYS cc_start: 0.8506 (ttpp) cc_final: 0.8136 (ttpt) REVERT: C 170 ILE cc_start: 0.8212 (mt) cc_final: 0.7890 (mm) REVERT: C 172 ARG cc_start: 0.8158 (ttp-110) cc_final: 0.7762 (ttp-170) REVERT: C 174 ASN cc_start: 0.7835 (m-40) cc_final: 0.7400 (m-40) REVERT: C 181 THR cc_start: 0.8214 (m) cc_final: 0.7873 (t) REVERT: C 185 LYS cc_start: 0.7262 (mtmt) cc_final: 0.6921 (ttmm) REVERT: C 187 ILE cc_start: 0.8125 (mt) cc_final: 0.7791 (mm) REVERT: C 220 MET cc_start: 0.7603 (mmt) cc_final: 0.7394 (tpp) REVERT: C 224 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.8158 (tmtt) REVERT: C 248 PHE cc_start: 0.8062 (p90) cc_final: 0.7646 (p90) REVERT: C 272 ASN cc_start: 0.7418 (OUTLIER) cc_final: 0.6999 (p0) REVERT: C 273 GLU cc_start: 0.7294 (mp0) cc_final: 0.7077 (mp0) REVERT: C 279 GLU cc_start: 0.7850 (tp30) cc_final: 0.7554 (tp30) REVERT: C 291 GLU cc_start: 0.7059 (mt-10) cc_final: 0.6631 (mt-10) REVERT: C 310 GLN cc_start: 0.8177 (mt0) cc_final: 0.7887 (mt0) REVERT: C 332 ARG cc_start: 0.7673 (tpt-90) cc_final: 0.7342 (tpt-90) REVERT: C 341 THR cc_start: 0.8214 (m) cc_final: 0.7982 (t) REVERT: C 350 VAL cc_start: 0.8186 (t) cc_final: 0.7870 (m) REVERT: C 364 LYS cc_start: 0.8617 (ptmt) cc_final: 0.8296 (tttt) REVERT: C 373 GLU cc_start: 0.7658 (mp0) cc_final: 0.7397 (mp0) REVERT: C 390 CYS cc_start: 0.7852 (m) cc_final: 0.7457 (p) REVERT: D 25 GLN cc_start: 0.8056 (tp40) cc_final: 0.7238 (tp40) REVERT: D 35 LEU cc_start: 0.7859 (mt) cc_final: 0.7611 (mm) REVERT: D 36 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7202 (mm-30) REVERT: D 37 ASN cc_start: 0.7507 (m-40) cc_final: 0.6871 (m-40) REVERT: D 85 GLN cc_start: 0.7613 (mp10) cc_final: 0.7262 (mp10) REVERT: D 90 GLU cc_start: 0.7127 (tm-30) cc_final: 0.6738 (tm-30) REVERT: D 105 CYS cc_start: 0.8022 (t) cc_final: 0.7759 (m) REVERT: D 134 ARG cc_start: 0.7468 (mmm160) cc_final: 0.7208 (mmm160) REVERT: E 21 VAL cc_start: 0.7706 (t) cc_final: 0.7352 (p) REVERT: E 85 GLN cc_start: 0.7482 (mm-40) cc_final: 0.7189 (mm-40) REVERT: E 86 GLU cc_start: 0.7487 (mm-30) cc_final: 0.6905 (mm-30) REVERT: E 101 VAL cc_start: 0.8348 (m) cc_final: 0.7870 (p) REVERT: E 110 GLU cc_start: 0.7415 (tp30) cc_final: 0.7073 (tp30) REVERT: E 128 LYS cc_start: 0.8266 (mmtt) cc_final: 0.8018 (mmtt) REVERT: E 129 GLU cc_start: 0.7261 (mt-10) cc_final: 0.6957 (mt-10) REVERT: E 158 ILE cc_start: 0.7946 (mt) cc_final: 0.7670 (mm) REVERT: E 168 LYS cc_start: 0.7657 (ttmt) cc_final: 0.7060 (ttmt) REVERT: E 186 GLU cc_start: 0.6911 (mm-30) cc_final: 0.6561 (mm-30) REVERT: E 203 GLN cc_start: 0.7128 (mm-40) cc_final: 0.6916 (mm-40) REVERT: E 245 VAL cc_start: 0.8046 (t) cc_final: 0.7809 (m) REVERT: E 268 LYS cc_start: 0.8011 (mttp) cc_final: 0.7750 (mmtp) REVERT: E 274 LYS cc_start: 0.8392 (tttt) cc_final: 0.7744 (tttt) REVERT: E 280 ASN cc_start: 0.7944 (m-40) cc_final: 0.7467 (m110) REVERT: E 284 ASN cc_start: 0.7633 (m-40) cc_final: 0.6922 (m-40) REVERT: E 285 LYS cc_start: 0.7688 (ttmm) cc_final: 0.7302 (ttmm) REVERT: E 288 ASP cc_start: 0.7199 (m-30) cc_final: 0.6750 (m-30) REVERT: E 295 VAL cc_start: 0.7705 (OUTLIER) cc_final: 0.7306 (p) REVERT: E 301 VAL cc_start: 0.7640 (t) cc_final: 0.7320 (m) REVERT: E 312 PHE cc_start: 0.6890 (m-80) cc_final: 0.6427 (m-80) REVERT: E 317 ARG cc_start: 0.7279 (ttt-90) cc_final: 0.6975 (ttt180) REVERT: E 356 ASP cc_start: 0.6641 (t0) cc_final: 0.6166 (t70) REVERT: E 369 GLN cc_start: 0.7757 (mp10) cc_final: 0.7435 (mp10) REVERT: E 370 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7300 (mt-10) REVERT: E 372 LYS cc_start: 0.8277 (mtpt) cc_final: 0.7920 (mtpt) REVERT: E 389 GLU cc_start: 0.7821 (tt0) cc_final: 0.7148 (tt0) REVERT: E 427 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7228 (tttp) REVERT: E 445 LYS cc_start: 0.7923 (mmtp) cc_final: 0.7391 (mmtp) REVERT: F 18 ARG cc_start: 0.7507 (mmm-85) cc_final: 0.7114 (mmm-85) REVERT: F 21 ARG cc_start: 0.6999 (mtm110) cc_final: 0.6568 (mtm-85) REVERT: F 38 GLU cc_start: 0.7441 (mm-30) cc_final: 0.6935 (mm-30) REVERT: F 44 GLN cc_start: 0.8055 (OUTLIER) cc_final: 0.7111 (tt0) REVERT: F 46 MET cc_start: 0.6516 (mmm) cc_final: 0.6226 (mmm) REVERT: F 99 PRO cc_start: 0.8262 (Cg_exo) cc_final: 0.8060 (Cg_endo) REVERT: F 107 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6916 (mt-10) REVERT: F 113 MET cc_start: 0.7102 (ptp) cc_final: 0.6715 (ptm) REVERT: F 115 LYS cc_start: 0.7482 (mtmt) cc_final: 0.7052 (mtmt) REVERT: F 125 ARG cc_start: 0.6889 (mtm-85) cc_final: 0.6613 (ttm110) REVERT: F 144 GLU cc_start: 0.6994 (tt0) cc_final: 0.6609 (tt0) REVERT: F 167 GLU cc_start: 0.7489 (mt-10) cc_final: 0.7171 (mt-10) REVERT: F 168 MET cc_start: 0.5677 (mtp) cc_final: 0.5469 (mtp) REVERT: F 172 TYR cc_start: 0.7379 (m-80) cc_final: 0.7083 (m-80) REVERT: F 180 GLU cc_start: 0.7725 (mm-30) cc_final: 0.6563 (mm-30) REVERT: F 183 THR cc_start: 0.8305 (m) cc_final: 0.7924 (p) REVERT: F 184 LYS cc_start: 0.8327 (mmtm) cc_final: 0.7584 (mmtm) REVERT: F 201 LYS cc_start: 0.7842 (tttp) cc_final: 0.7335 (tttp) REVERT: F 234 LYS cc_start: 0.7837 (mttt) cc_final: 0.7425 (mttt) REVERT: F 235 ARG cc_start: 0.6920 (ttt90) cc_final: 0.6573 (ttm-80) REVERT: F 236 LYS cc_start: 0.7972 (mmtp) cc_final: 0.7609 (mmtp) REVERT: F 239 VAL cc_start: 0.8309 (t) cc_final: 0.8009 (p) REVERT: F 261 PHE cc_start: 0.7459 (m-80) cc_final: 0.7153 (m-80) REVERT: F 268 ILE cc_start: 0.6827 (mt) cc_final: 0.6446 (mt) REVERT: F 274 GLU cc_start: 0.7189 (mm-30) cc_final: 0.6923 (mm-30) REVERT: F 275 GLN cc_start: 0.7895 (tt0) cc_final: 0.7638 (tt0) REVERT: F 314 ARG cc_start: 0.7527 (mmt90) cc_final: 0.6282 (mmt90) REVERT: F 326 MET cc_start: 0.8105 (mtt) cc_final: 0.7750 (mtm) REVERT: F 328 THR cc_start: 0.7394 (t) cc_final: 0.6658 (p) REVERT: F 333 THR cc_start: 0.8108 (OUTLIER) cc_final: 0.7666 (p) REVERT: F 342 SER cc_start: 0.7933 (t) cc_final: 0.7286 (p) REVERT: F 349 ASP cc_start: 0.6915 (OUTLIER) cc_final: 0.6633 (p0) REVERT: F 354 LEU cc_start: 0.7731 (OUTLIER) cc_final: 0.7452 (pp) REVERT: F 357 VAL cc_start: 0.7797 (t) cc_final: 0.7424 (p) REVERT: F 364 GLU cc_start: 0.7579 (tt0) cc_final: 0.7219 (tt0) REVERT: F 366 ASP cc_start: 0.7642 (m-30) cc_final: 0.7194 (m-30) REVERT: F 368 LYS cc_start: 0.8226 (ttmt) cc_final: 0.7587 (mtpp) REVERT: F 379 ASP cc_start: 0.7300 (t0) cc_final: 0.6851 (t0) REVERT: F 381 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6904 (mm-30) REVERT: F 390 LEU cc_start: 0.8071 (tp) cc_final: 0.7747 (tp) REVERT: F 392 ARG cc_start: 0.7093 (ttp-110) cc_final: 0.6220 (ttp-110) REVERT: F 396 GLU cc_start: 0.6974 (mt-10) cc_final: 0.6236 (mt-10) REVERT: F 414 ARG cc_start: 0.7509 (mtm180) cc_final: 0.7181 (ttm170) REVERT: F 415 LYS cc_start: 0.8371 (tptt) cc_final: 0.8164 (tptt) REVERT: F 416 ARG cc_start: 0.8250 (ptt90) cc_final: 0.7471 (tmm-80) REVERT: F 427 LYS cc_start: 0.7787 (mmtt) cc_final: 0.7381 (mmtt) REVERT: F 431 SER cc_start: 0.7932 (m) cc_final: 0.7530 (p) REVERT: G 15 ILE cc_start: 0.8151 (mt) cc_final: 0.7939 (mm) REVERT: G 20 HIS cc_start: 0.8559 (p-80) cc_final: 0.8090 (p90) REVERT: G 37 SER cc_start: 0.7694 (m) cc_final: 0.6812 (t) REVERT: G 40 VAL cc_start: 0.7988 (t) cc_final: 0.7669 (m) REVERT: G 47 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6711 (mt-10) REVERT: G 54 GLU cc_start: 0.7403 (mm-30) cc_final: 0.7174 (mm-30) REVERT: G 85 GLN cc_start: 0.7369 (mm-40) cc_final: 0.6933 (mm-40) REVERT: G 90 LYS cc_start: 0.8573 (tptm) cc_final: 0.8047 (tptm) REVERT: G 100 GLU cc_start: 0.7437 (mt-10) cc_final: 0.7142 (mt-10) REVERT: G 108 LYS cc_start: 0.7640 (mtmt) cc_final: 0.7194 (mtmt) REVERT: G 112 LEU cc_start: 0.7850 (mt) cc_final: 0.7424 (mt) REVERT: G 114 GLU cc_start: 0.7369 (mt-10) cc_final: 0.7077 (mt-10) REVERT: G 116 PHE cc_start: 0.7755 (m-80) cc_final: 0.7505 (m-80) REVERT: G 117 ARG cc_start: 0.8026 (mmm160) cc_final: 0.7640 (mmm-85) REVERT: G 134 GLU cc_start: 0.7590 (tt0) cc_final: 0.6814 (tt0) REVERT: G 147 MET cc_start: 0.2953 (OUTLIER) cc_final: 0.2492 (ttp) REVERT: G 157 VAL cc_start: 0.7619 (t) cc_final: 0.7251 (m) REVERT: G 162 LYS cc_start: 0.7548 (ttmt) cc_final: 0.7035 (tmmt) REVERT: G 172 LEU cc_start: 0.7687 (mt) cc_final: 0.7304 (mt) REVERT: G 183 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7088 (mm-30) REVERT: G 201 LYS cc_start: 0.7266 (mttm) cc_final: 0.6903 (mttm) REVERT: G 219 GLU cc_start: 0.7628 (tp30) cc_final: 0.6774 (tp30) REVERT: G 254 GLN cc_start: 0.6995 (mm-40) cc_final: 0.6379 (mm-40) REVERT: G 259 MET cc_start: 0.7215 (mmp) cc_final: 0.6376 (mmt) REVERT: G 260 MET cc_start: 0.7445 (mmt) cc_final: 0.7130 (mmt) REVERT: G 262 GLN cc_start: 0.7822 (mt0) cc_final: 0.7335 (mt0) REVERT: G 264 MET cc_start: 0.6626 (mmm) cc_final: 0.6332 (mmm) REVERT: G 275 LEU cc_start: 0.7947 (tp) cc_final: 0.7719 (tp) REVERT: G 276 ARG cc_start: 0.7058 (mtt90) cc_final: 0.6588 (mtt90) REVERT: G 283 VAL cc_start: 0.8040 (t) cc_final: 0.7809 (p) REVERT: G 311 CYS cc_start: 0.7804 (m) cc_final: 0.7338 (m) REVERT: G 322 SER cc_start: 0.8279 (p) cc_final: 0.8044 (t) REVERT: G 359 MET cc_start: 0.6598 (mtm) cc_final: 0.6142 (mtm) REVERT: G 364 MET cc_start: 0.7560 (mmt) cc_final: 0.7323 (mmp) REVERT: G 369 GLN cc_start: 0.8341 (mp10) cc_final: 0.7880 (mp10) REVERT: G 372 LYS cc_start: 0.8438 (ttmt) cc_final: 0.7913 (ttmt) REVERT: G 374 ILE cc_start: 0.7760 (mt) cc_final: 0.7489 (tt) REVERT: G 404 ARG cc_start: 0.7244 (mtt90) cc_final: 0.6203 (mtt90) REVERT: G 431 GLU cc_start: 0.7446 (mt-10) cc_final: 0.6709 (mt-10) REVERT: G 435 GLU cc_start: 0.6994 (mt-10) cc_final: 0.6603 (mt-10) REVERT: G 445 LYS cc_start: 0.7099 (mttm) cc_final: 0.6717 (mttm) REVERT: H 33 LEU cc_start: 0.7683 (OUTLIER) cc_final: 0.7482 (mt) REVERT: H 37 LEU cc_start: 0.7923 (mt) cc_final: 0.6583 (tt) REVERT: H 83 LYS cc_start: 0.8006 (mtmm) cc_final: 0.7640 (mtmm) REVERT: H 98 THR cc_start: 0.8027 (m) cc_final: 0.7811 (t) REVERT: H 101 THR cc_start: 0.7621 (m) cc_final: 0.7073 (t) REVERT: H 117 GLU cc_start: 0.7189 (tp30) cc_final: 0.6960 (tp30) REVERT: H 119 LEU cc_start: 0.7396 (OUTLIER) cc_final: 0.7014 (mp) REVERT: H 121 GLN cc_start: 0.7718 (mt0) cc_final: 0.5897 (mt0) REVERT: H 125 ARG cc_start: 0.7417 (mtm-85) cc_final: 0.6558 (mtm-85) REVERT: H 129 VAL cc_start: 0.7811 (t) cc_final: 0.7397 (m) REVERT: H 135 THR cc_start: 0.8024 (m) cc_final: 0.7666 (p) REVERT: H 178 MET cc_start: 0.7500 (tpp) cc_final: 0.7075 (tpp) REVERT: H 184 LYS cc_start: 0.8290 (ttpt) cc_final: 0.7948 (ttpt) REVERT: H 186 LYS cc_start: 0.8080 (ttpt) cc_final: 0.7769 (ttpt) REVERT: H 196 ASP cc_start: 0.7597 (m-30) cc_final: 0.7167 (m-30) REVERT: H 197 LYS cc_start: 0.8324 (mttm) cc_final: 0.8015 (mttm) REVERT: H 203 SER cc_start: 0.7920 (OUTLIER) cc_final: 0.7639 (p) REVERT: H 229 ASP cc_start: 0.6690 (p0) cc_final: 0.6402 (p0) REVERT: H 235 ARG cc_start: 0.7190 (mtt180) cc_final: 0.6471 (mtt180) REVERT: H 238 VAL cc_start: 0.7794 (t) cc_final: 0.7425 (m) REVERT: H 260 LEU cc_start: 0.7873 (mt) cc_final: 0.7651 (mt) REVERT: H 271 GLU cc_start: 0.7613 (mp0) cc_final: 0.7334 (mp0) REVERT: H 282 GLU cc_start: 0.7807 (tt0) cc_final: 0.7226 (tt0) REVERT: H 285 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7195 (tt0) REVERT: H 286 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7441 (mt-10) REVERT: H 300 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6687 (mt-10) REVERT: H 310 SER cc_start: 0.7945 (m) cc_final: 0.7686 (p) REVERT: H 317 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7234 (mt-10) REVERT: H 342 SER cc_start: 0.7171 (m) cc_final: 0.6520 (p) REVERT: H 353 ARG cc_start: 0.7221 (mtt90) cc_final: 0.6220 (mtt90) REVERT: H 369 GLN cc_start: 0.7303 (tp40) cc_final: 0.7075 (tt0) REVERT: H 372 ARG cc_start: 0.7718 (mtt-85) cc_final: 0.7502 (mtt-85) REVERT: H 378 GLU cc_start: 0.6309 (mt-10) cc_final: 0.5881 (mt-10) REVERT: H 381 GLU cc_start: 0.7276 (mm-30) cc_final: 0.6908 (mm-30) REVERT: H 385 ASP cc_start: 0.7707 (m-30) cc_final: 0.7462 (m-30) REVERT: H 410 SER cc_start: 0.7908 (t) cc_final: 0.7554 (p) REVERT: H 428 ARG cc_start: 0.7615 (tpt-90) cc_final: 0.7016 (tmt-80) REVERT: H 434 LEU cc_start: 0.7630 (mt) cc_final: 0.7327 (mt) REVERT: H 437 SER cc_start: 0.7317 (m) cc_final: 0.6970 (p) REVERT: H 438 ARG cc_start: 0.7467 (mtm180) cc_final: 0.7188 (mtm180) REVERT: H 441 GLN cc_start: 0.8024 (mt0) cc_final: 0.7822 (mt0) REVERT: H 444 LYS cc_start: 0.8324 (mttp) cc_final: 0.7806 (mttp) REVERT: I 24 LEU cc_start: 0.7417 (mt) cc_final: 0.7122 (mt) REVERT: I 34 GLN cc_start: 0.7824 (tm-30) cc_final: 0.7464 (tm-30) REVERT: I 43 GLU cc_start: 0.7419 (mp0) cc_final: 0.6830 (mp0) REVERT: I 47 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7353 (mt-10) REVERT: I 49 CYS cc_start: 0.8492 (m) cc_final: 0.7781 (m) REVERT: I 68 LEU cc_start: 0.8036 (mt) cc_final: 0.7675 (mp) REVERT: I 101 VAL cc_start: 0.7374 (m) cc_final: 0.6770 (p) REVERT: I 102 TYR cc_start: 0.6518 (m-80) cc_final: 0.5891 (m-80) REVERT: I 113 MET cc_start: 0.6775 (tpp) cc_final: 0.6471 (tpp) REVERT: I 117 ARG cc_start: 0.7353 (mmm160) cc_final: 0.6898 (mtp85) REVERT: I 123 ARG cc_start: 0.7454 (ttm110) cc_final: 0.6704 (tpp80) REVERT: I 124 ILE cc_start: 0.7967 (mt) cc_final: 0.7338 (tt) REVERT: I 125 LYS cc_start: 0.7819 (ttpp) cc_final: 0.7267 (ttpt) REVERT: I 126 GLU cc_start: 0.7447 (OUTLIER) cc_final: 0.7217 (tt0) REVERT: I 137 GLU cc_start: 0.7407 (tt0) cc_final: 0.6686 (tt0) REVERT: I 162 LYS cc_start: 0.7618 (ttmt) cc_final: 0.7037 (tttp) REVERT: I 194 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6833 (mt-10) REVERT: I 212 GLU cc_start: 0.7380 (pt0) cc_final: 0.7070 (pt0) REVERT: I 216 GLU cc_start: 0.6808 (tt0) cc_final: 0.6532 (tt0) REVERT: I 233 GLU cc_start: 0.7110 (tt0) cc_final: 0.6703 (tt0) REVERT: I 249 ARG cc_start: 0.7201 (mtp85) cc_final: 0.6712 (mtp85) REVERT: I 262 GLN cc_start: 0.7345 (mt0) cc_final: 0.7094 (mt0) REVERT: I 281 LYS cc_start: 0.8197 (mttt) cc_final: 0.7886 (mttt) REVERT: I 285 LYS cc_start: 0.8172 (tttp) cc_final: 0.7951 (tttp) REVERT: I 286 TYR cc_start: 0.8100 (m-80) cc_final: 0.7608 (m-80) REVERT: I 287 ILE cc_start: 0.8363 (mt) cc_final: 0.8053 (tt) REVERT: I 310 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6695 (mt-10) REVERT: I 314 TYR cc_start: 0.7623 (t80) cc_final: 0.7276 (t80) REVERT: I 319 LEU cc_start: 0.7663 (mt) cc_final: 0.7351 (mt) REVERT: I 326 ILE cc_start: 0.8209 (mm) cc_final: 0.7848 (mp) REVERT: I 359 MET cc_start: 0.6869 (mtm) cc_final: 0.6647 (mtm) REVERT: I 370 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6567 (mt-10) REVERT: I 372 LYS cc_start: 0.7831 (OUTLIER) cc_final: 0.7561 (tppt) REVERT: I 396 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7136 (mt-10) REVERT: I 400 LYS cc_start: 0.7974 (mtpp) cc_final: 0.7481 (mtpp) REVERT: I 434 SER cc_start: 0.7247 (p) cc_final: 0.6970 (p) REVERT: I 435 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7353 (mm-30) REVERT: I 449 ASP cc_start: 0.7195 (m-30) cc_final: 0.6848 (m-30) REVERT: I 454 TYR cc_start: 0.7274 (m-80) cc_final: 0.7010 (m-80) REVERT: J 38 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6721 (mm-30) REVERT: J 40 ARG cc_start: 0.7237 (mtt90) cc_final: 0.6867 (mtt90) REVERT: J 46 MET cc_start: 0.6771 (mmt) cc_final: 0.5896 (mmt) REVERT: J 49 GLN cc_start: 0.7364 (mt0) cc_final: 0.7045 (mt0) REVERT: J 53 ARG cc_start: 0.7825 (mtp180) cc_final: 0.7426 (mtp180) REVERT: J 75 ILE cc_start: 0.7638 (mm) cc_final: 0.7402 (mp) REVERT: J 81 THR cc_start: 0.6664 (m) cc_final: 0.5879 (p) REVERT: J 86 ILE cc_start: 0.7303 (mm) cc_final: 0.7044 (tp) REVERT: J 90 MET cc_start: 0.7030 (mtt) cc_final: 0.6742 (mtm) REVERT: J 98 THR cc_start: 0.7869 (m) cc_final: 0.7645 (p) REVERT: J 115 LYS cc_start: 0.7893 (mtmt) cc_final: 0.7690 (mtmm) REVERT: J 130 ARG cc_start: 0.7247 (ttm170) cc_final: 0.6806 (ttm170) REVERT: J 138 ILE cc_start: 0.7395 (mt) cc_final: 0.6757 (tp) REVERT: J 168 MET cc_start: 0.6756 (OUTLIER) cc_final: 0.6296 (tmm) REVERT: J 169 GLU cc_start: 0.7260 (tt0) cc_final: 0.7034 (tt0) REVERT: J 178 MET cc_start: 0.7954 (tpp) cc_final: 0.6915 (tpp) REVERT: J 180 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7424 (mt-10) REVERT: J 183 THR cc_start: 0.7383 (m) cc_final: 0.7040 (p) REVERT: J 242 VAL cc_start: 0.7770 (t) cc_final: 0.7239 (p) REVERT: J 246 GLU cc_start: 0.7393 (mt-10) cc_final: 0.6815 (mt-10) REVERT: J 248 ASP cc_start: 0.7611 (m-30) cc_final: 0.7242 (m-30) REVERT: J 311 PHE cc_start: 0.7951 (t80) cc_final: 0.7616 (t80) REVERT: J 336 ARG cc_start: 0.7051 (mtp180) cc_final: 0.5968 (mtp180) REVERT: J 340 TYR cc_start: 0.6952 (m-80) cc_final: 0.6353 (m-80) REVERT: J 341 GLN cc_start: 0.6836 (mm-40) cc_final: 0.6408 (mt0) REVERT: J 351 LEU cc_start: 0.7911 (mt) cc_final: 0.7693 (tp) REVERT: J 378 GLU cc_start: 0.6321 (mt-10) cc_final: 0.5722 (mp0) REVERT: J 380 VAL cc_start: 0.8069 (t) cc_final: 0.7660 (p) REVERT: J 382 MET cc_start: 0.6961 (mtt) cc_final: 0.6527 (mtt) REVERT: J 391 THR cc_start: 0.8202 (m) cc_final: 0.7797 (p) REVERT: J 425 ASP cc_start: 0.7552 (m-30) cc_final: 0.7309 (m-30) REVERT: J 443 MET cc_start: 0.7552 (ttp) cc_final: 0.7199 (ttp) REVERT: J 451 LEU cc_start: 0.7556 (mp) cc_final: 0.7206 (mp) REVERT: Q 55 LEU cc_start: 0.8362 (mt) cc_final: 0.8121 (mt) REVERT: Q 63 LEU cc_start: 0.8280 (mt) cc_final: 0.7970 (mt) REVERT: R 59 MET cc_start: 0.7638 (tpp) cc_final: 0.6954 (tpp) REVERT: R 65 PHE cc_start: 0.7963 (t80) cc_final: 0.7664 (t80) REVERT: R 73 ILE cc_start: 0.8731 (mt) cc_final: 0.8353 (tp) REVERT: R 80 LEU cc_start: 0.9008 (mt) cc_final: 0.8767 (mt) REVERT: S 50 TYR cc_start: 0.6571 (t80) cc_final: 0.6278 (t80) REVERT: T 57 LYS cc_start: 0.8867 (mmmt) cc_final: 0.8372 (mmmt) REVERT: T 59 MET cc_start: 0.7115 (tpp) cc_final: 0.6571 (tpp) REVERT: T 69 VAL cc_start: 0.8886 (t) cc_final: 0.8621 (p) REVERT: T 93 GLU cc_start: 0.6932 (OUTLIER) cc_final: 0.6209 (mp0) REVERT: T 113 GLU cc_start: 0.6515 (tm-30) cc_final: 0.6194 (pp20) REVERT: U 90 MET cc_start: 0.6716 (mmm) cc_final: 0.6020 (mmm) REVERT: U 93 GLN cc_start: 0.7383 (tt0) cc_final: 0.6896 (tp40) REVERT: U 116 ARG cc_start: 0.7810 (mtm110) cc_final: 0.7315 (mtm110) REVERT: U 125 GLN cc_start: 0.7941 (mt0) cc_final: 0.7194 (mm110) REVERT: U 129 ARG cc_start: 0.8086 (tpt90) cc_final: 0.7878 (tpt90) REVERT: V 50 ILE cc_start: 0.7300 (OUTLIER) cc_final: 0.7056 (mm) REVERT: V 53 GLU cc_start: 0.8170 (tp30) cc_final: 0.7504 (tm-30) REVERT: V 55 ARG cc_start: 0.7965 (mmm-85) cc_final: 0.7377 (mmm-85) REVERT: V 93 GLN cc_start: 0.8036 (mt0) cc_final: 0.7740 (mt0) REVERT: W 41 TYR cc_start: 0.6107 (m-80) cc_final: 0.5826 (m-80) REVERT: W 96 SER cc_start: 0.8403 (m) cc_final: 0.8077 (p) REVERT: X 36 ARG cc_start: 0.8583 (mtt180) cc_final: 0.8281 (mtt-85) REVERT: X 62 LEU cc_start: 0.7907 (mt) cc_final: 0.7690 (tt) outliers start: 120 outliers final: 88 residues processed: 1533 average time/residue: 0.2988 time to fit residues: 716.9166 Evaluate side-chains 1610 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1502 time to evaluate : 1.424 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 674 VAL Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 897 LEU Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2031 GLN Chi-restraints excluded: chain A residue 2058 GLU Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain C residue 83 MET Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 281 LYS Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 374 ILE Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain F residue 44 GLN Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 316 LEU Chi-restraints excluded: chain F residue 333 THR Chi-restraints excluded: chain F residue 349 ASP Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain H residue 33 LEU Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 138 ILE Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 270 SER Chi-restraints excluded: chain H residue 275 GLN Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 395 LEU Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 134 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 298 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain I residue 372 LYS Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 171 ILE Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 436 GLU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain S residue 62 ILE Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 18 optimal weight: 0.6980 chunk 159 optimal weight: 4.9990 chunk 340 optimal weight: 0.2980 chunk 233 optimal weight: 2.9990 chunk 107 optimal weight: 3.9990 chunk 55 optimal weight: 0.9990 chunk 45 optimal weight: 0.9980 chunk 209 optimal weight: 0.9980 chunk 373 optimal weight: 0.9990 chunk 121 optimal weight: 7.9990 chunk 231 optimal weight: 6.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 659 HIS ** A 865 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2175 ASN C 133 HIS C 192 GLN ** C 194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 GLN F 453 ASN G 380 GLN H 341 GLN J 245 HIS J 277 ASN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4100 r_free = 0.4100 target = 0.163672 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.139106 restraints weight = 86685.259| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.143304 restraints weight = 42928.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 57)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.145942 restraints weight = 25087.578| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3873 r_free = 0.3873 target = 0.147596 restraints weight = 16500.191| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.148738 restraints weight = 12048.482| |-----------------------------------------------------------------------------| r_work (final): 0.3882 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6714 moved from start: 0.4452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 45655 Z= 0.146 Angle : 0.601 14.429 63116 Z= 0.319 Chirality : 0.042 0.255 7191 Planarity : 0.004 0.085 6880 Dihedral : 22.874 168.786 8907 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.29 % Favored : 97.71 % Rotamer: Outliers : 2.85 % Allowed : 21.46 % Favored : 75.68 % 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 aren not related in a simple way. whole: 1.21 (0.12), residues: 4636 helix: 1.55 (0.11), residues: 2288 sheet: -0.03 (0.20), residues: 678 loop : 0.29 (0.15), residues: 1670 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG B 185 TYR 0.040 0.001 TYR R 83 PHE 0.028 0.001 PHE A2105 TRP 0.034 0.002 TRP A 689 HIS 0.009 0.001 HIS W 113 Details of bonding type rmsd covalent geometry : bond 0.00309 (45647) covalent geometry : angle 0.59941 (63107) hydrogen bonds : bond 0.03933 ( 2220) hydrogen bonds : angle 3.98068 ( 6022) metal coordination : bond 0.00919 ( 8) metal coordination : angle 3.36126 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9272 Ramachandran restraints generated. 4636 Oldfield, 0 Emsley, 4636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1613 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 1498 time to evaluate : 1.419 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 610 ILE cc_start: 0.8893 (pt) cc_final: 0.8637 (mm) REVERT: A 628 TRP cc_start: 0.7949 (t-100) cc_final: 0.7635 (t-100) REVERT: A 635 LYS cc_start: 0.8419 (tppt) cc_final: 0.8215 (mppt) REVERT: A 657 LEU cc_start: 0.8411 (OUTLIER) cc_final: 0.8168 (mm) REVERT: A 685 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6393 (mm-30) REVERT: A 702 GLN cc_start: 0.7934 (mt0) cc_final: 0.7643 (mm-40) REVERT: A 733 GLN cc_start: 0.7971 (mm110) cc_final: 0.7439 (mm-40) REVERT: A 747 GLU cc_start: 0.6419 (mp0) cc_final: 0.6218 (mp0) REVERT: A 802 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7103 (mt-10) REVERT: A 809 ASN cc_start: 0.7664 (t0) cc_final: 0.7304 (t0) REVERT: A 816 GLU cc_start: 0.7548 (mt-10) cc_final: 0.7273 (mt-10) REVERT: A 864 ARG cc_start: 0.8050 (mtp85) cc_final: 0.7485 (mtp180) REVERT: A 897 LEU cc_start: 0.8366 (tp) cc_final: 0.7883 (tt) REVERT: A 910 ARG cc_start: 0.7063 (mmm-85) cc_final: 0.6754 (mmm-85) REVERT: A 923 PHE cc_start: 0.7441 (t80) cc_final: 0.7068 (t80) REVERT: A 928 LEU cc_start: 0.7833 (tp) cc_final: 0.7554 (tp) REVERT: A 1890 GLU cc_start: 0.7439 (mm-30) cc_final: 0.6776 (mm-30) REVERT: A 1894 LYS cc_start: 0.7802 (ptpp) cc_final: 0.7403 (ptpp) REVERT: A 1895 ARG cc_start: 0.7466 (ttp-170) cc_final: 0.7103 (ttp-170) REVERT: A 1903 ARG cc_start: 0.7719 (ttp80) cc_final: 0.7386 (ttp80) REVERT: A 1905 PHE cc_start: 0.7909 (t80) cc_final: 0.7386 (t80) REVERT: A 1909 GLU cc_start: 0.7075 (mt-10) cc_final: 0.6407 (mt-10) REVERT: A 1921 GLU cc_start: 0.7575 (mp0) cc_final: 0.7101 (mp0) REVERT: A 1948 PHE cc_start: 0.8258 (t80) cc_final: 0.7825 (t80) REVERT: A 1951 TYR cc_start: 0.7338 (m-80) cc_final: 0.6606 (m-80) REVERT: A 1974 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7128 (mm-30) REVERT: A 2001 PRO cc_start: 0.7911 (Cg_exo) cc_final: 0.7591 (Cg_endo) REVERT: A 2007 GLN cc_start: 0.7606 (mt0) cc_final: 0.7214 (mm-40) REVERT: A 2055 LEU cc_start: 0.8226 (mt) cc_final: 0.7946 (mm) REVERT: A 2101 LEU cc_start: 0.8527 (mt) cc_final: 0.8270 (mt) REVERT: A 2134 VAL cc_start: 0.8296 (t) cc_final: 0.8074 (m) REVERT: A 2147 GLN cc_start: 0.8047 (mt0) cc_final: 0.7807 (tt0) REVERT: A 2157 GLN cc_start: 0.7085 (tm130) cc_final: 0.6675 (tm-30) REVERT: A 2164 TYR cc_start: 0.8026 (m-80) cc_final: 0.7453 (m-80) REVERT: A 2173 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7645 (mt-10) REVERT: A 2178 LYS cc_start: 0.8708 (ttmt) cc_final: 0.8260 (tttm) REVERT: A 2182 GLN cc_start: 0.8304 (mt0) cc_final: 0.7919 (mt0) REVERT: A 2185 MET cc_start: 0.7636 (tmm) cc_final: 0.7287 (ppp) REVERT: B 177 LYS cc_start: 0.8383 (tttp) cc_final: 0.8128 (tttp) REVERT: B 183 ASN cc_start: 0.7278 (m-40) cc_final: 0.6871 (m-40) REVERT: B 194 GLU cc_start: 0.8012 (tp30) cc_final: 0.7228 (tp30) REVERT: B 214 TYR cc_start: 0.7499 (t80) cc_final: 0.6859 (t80) REVERT: C 6 LEU cc_start: 0.8713 (tp) cc_final: 0.8370 (tt) REVERT: C 31 ARG cc_start: 0.7271 (mtt180) cc_final: 0.6695 (mtm-85) REVERT: C 41 THR cc_start: 0.7521 (m) cc_final: 0.7008 (t) REVERT: C 43 ASN cc_start: 0.6926 (m-40) cc_final: 0.6513 (m-40) REVERT: C 61 GLN cc_start: 0.7773 (tt0) cc_final: 0.7432 (tt0) REVERT: C 72 ARG cc_start: 0.7421 (ttp80) cc_final: 0.7181 (ttp80) REVERT: C 131 SER cc_start: 0.8324 (m) cc_final: 0.7785 (p) REVERT: C 158 VAL cc_start: 0.8638 (t) cc_final: 0.8227 (t) REVERT: C 165 LYS cc_start: 0.8503 (ttpp) cc_final: 0.8097 (ttpt) REVERT: C 170 ILE cc_start: 0.8188 (mt) cc_final: 0.7865 (mm) REVERT: C 172 ARG cc_start: 0.8156 (ttp-110) cc_final: 0.7773 (ttp-170) REVERT: C 174 ASN cc_start: 0.7840 (m-40) cc_final: 0.7427 (m-40) REVERT: C 181 THR cc_start: 0.8173 (m) cc_final: 0.7841 (t) REVERT: C 185 LYS cc_start: 0.7266 (mtmt) cc_final: 0.7044 (ttmm) REVERT: C 187 ILE cc_start: 0.8108 (mt) cc_final: 0.7768 (mm) REVERT: C 196 MET cc_start: 0.6491 (mmm) cc_final: 0.5753 (mmm) REVERT: C 220 MET cc_start: 0.7591 (mmt) cc_final: 0.7263 (tpp) REVERT: C 224 LYS cc_start: 0.8508 (OUTLIER) cc_final: 0.8152 (tmtt) REVERT: C 272 ASN cc_start: 0.7385 (OUTLIER) cc_final: 0.7003 (p0) REVERT: C 279 GLU cc_start: 0.7697 (tp30) cc_final: 0.7439 (tp30) REVERT: C 281 LEU cc_start: 0.8350 (mt) cc_final: 0.7969 (mp) REVERT: C 291 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6623 (mt-10) REVERT: C 310 GLN cc_start: 0.8175 (mt0) cc_final: 0.7893 (mt0) REVERT: C 332 ARG cc_start: 0.7638 (tpt-90) cc_final: 0.7316 (tpt-90) REVERT: C 341 THR cc_start: 0.8227 (m) cc_final: 0.7978 (t) REVERT: C 350 VAL cc_start: 0.8202 (t) cc_final: 0.7884 (m) REVERT: C 364 LYS cc_start: 0.8609 (ptmt) cc_final: 0.8390 (tttt) REVERT: C 390 CYS cc_start: 0.7880 (m) cc_final: 0.7562 (p) REVERT: D 25 GLN cc_start: 0.8061 (tp40) cc_final: 0.7239 (tp40) REVERT: D 35 LEU cc_start: 0.7850 (mt) cc_final: 0.7599 (mm) REVERT: D 36 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7172 (mm-30) REVERT: D 37 ASN cc_start: 0.7518 (m-40) cc_final: 0.6851 (m-40) REVERT: D 90 GLU cc_start: 0.7080 (tm-30) cc_final: 0.6697 (tm-30) REVERT: D 105 CYS cc_start: 0.7983 (t) cc_final: 0.7735 (m) REVERT: D 134 ARG cc_start: 0.7462 (mmm160) cc_final: 0.7223 (mmm160) REVERT: E 21 VAL cc_start: 0.7705 (t) cc_final: 0.7354 (p) REVERT: E 61 MET cc_start: 0.7344 (mmm) cc_final: 0.6808 (mmm) REVERT: E 85 GLN cc_start: 0.7482 (mm-40) cc_final: 0.7187 (mm-40) REVERT: E 86 GLU cc_start: 0.7478 (mm-30) cc_final: 0.6898 (mm-30) REVERT: E 101 VAL cc_start: 0.8344 (m) cc_final: 0.7866 (p) REVERT: E 110 GLU cc_start: 0.7404 (tp30) cc_final: 0.7098 (tp30) REVERT: E 128 LYS cc_start: 0.8250 (mmtt) cc_final: 0.8026 (mmtt) REVERT: E 129 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6971 (mt-10) REVERT: E 158 ILE cc_start: 0.7936 (mt) cc_final: 0.7661 (mm) REVERT: E 168 LYS cc_start: 0.7649 (ttmt) cc_final: 0.7060 (ttmt) REVERT: E 186 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6641 (mm-30) REVERT: E 203 GLN cc_start: 0.7126 (mm-40) cc_final: 0.6924 (mm-40) REVERT: E 245 VAL cc_start: 0.8046 (t) cc_final: 0.7805 (m) REVERT: E 259 MET cc_start: 0.6817 (tpt) cc_final: 0.6166 (tpt) REVERT: E 268 LYS cc_start: 0.8018 (mttp) cc_final: 0.7774 (mmtp) REVERT: E 274 LYS cc_start: 0.8394 (tttt) cc_final: 0.7762 (tttt) REVERT: E 280 ASN cc_start: 0.7942 (m-40) cc_final: 0.7485 (m110) REVERT: E 284 ASN cc_start: 0.7618 (m-40) cc_final: 0.6915 (m-40) REVERT: E 285 LYS cc_start: 0.7682 (ttmm) cc_final: 0.7300 (ttmm) REVERT: E 288 ASP cc_start: 0.7193 (m-30) cc_final: 0.6743 (m-30) REVERT: E 295 VAL cc_start: 0.7698 (OUTLIER) cc_final: 0.7306 (p) REVERT: E 301 VAL cc_start: 0.7625 (t) cc_final: 0.7299 (m) REVERT: E 312 PHE cc_start: 0.6883 (m-80) cc_final: 0.6339 (m-80) REVERT: E 317 ARG cc_start: 0.7279 (ttt-90) cc_final: 0.6987 (ttt180) REVERT: E 356 ASP cc_start: 0.6644 (t0) cc_final: 0.6160 (t70) REVERT: E 364 MET cc_start: 0.6664 (mtm) cc_final: 0.6104 (mmm) REVERT: E 369 GLN cc_start: 0.7784 (mp10) cc_final: 0.7458 (mp10) REVERT: E 370 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7427 (mt-10) REVERT: E 372 LYS cc_start: 0.8275 (mtpt) cc_final: 0.7912 (mtpt) REVERT: E 389 GLU cc_start: 0.7776 (tt0) cc_final: 0.7101 (tt0) REVERT: E 427 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7192 (tttp) REVERT: E 445 LYS cc_start: 0.7923 (mmtp) cc_final: 0.7389 (mmtp) REVERT: F 18 ARG cc_start: 0.7506 (mmm-85) cc_final: 0.7088 (mmm-85) REVERT: F 21 ARG cc_start: 0.6993 (mtm110) cc_final: 0.6589 (mtm-85) REVERT: F 38 GLU cc_start: 0.7443 (mm-30) cc_final: 0.6888 (mm-30) REVERT: F 44 GLN cc_start: 0.7878 (OUTLIER) cc_final: 0.6860 (tt0) REVERT: F 46 MET cc_start: 0.6399 (mmm) cc_final: 0.6158 (mmm) REVERT: F 107 GLU cc_start: 0.7308 (mt-10) cc_final: 0.6886 (mt-10) REVERT: F 113 MET cc_start: 0.7076 (ptp) cc_final: 0.6705 (ptm) REVERT: F 115 LYS cc_start: 0.7474 (mtmt) cc_final: 0.7241 (mtmt) REVERT: F 125 ARG cc_start: 0.6892 (mtm-85) cc_final: 0.6624 (ttm110) REVERT: F 144 GLU cc_start: 0.7007 (tt0) cc_final: 0.6621 (tt0) REVERT: F 167 GLU cc_start: 0.7494 (mt-10) cc_final: 0.7162 (mt-10) REVERT: F 168 MET cc_start: 0.5739 (mtp) cc_final: 0.5522 (mtp) REVERT: F 172 TYR cc_start: 0.7352 (m-80) cc_final: 0.7030 (m-80) REVERT: F 180 GLU cc_start: 0.7746 (mm-30) cc_final: 0.6542 (mm-30) REVERT: F 183 THR cc_start: 0.8309 (m) cc_final: 0.7923 (p) REVERT: F 184 LYS cc_start: 0.8344 (mmtm) cc_final: 0.7611 (mmtm) REVERT: F 201 LYS cc_start: 0.7844 (tttp) cc_final: 0.7326 (tttp) REVERT: F 234 LYS cc_start: 0.7847 (mttt) cc_final: 0.7437 (mttt) REVERT: F 235 ARG cc_start: 0.6920 (ttt90) cc_final: 0.6421 (ttm-80) REVERT: F 236 LYS cc_start: 0.7952 (mmtp) cc_final: 0.7600 (mmtp) REVERT: F 239 VAL cc_start: 0.8308 (t) cc_final: 0.8000 (p) REVERT: F 268 ILE cc_start: 0.6858 (mt) cc_final: 0.6570 (mt) REVERT: F 274 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6914 (mm-30) REVERT: F 275 GLN cc_start: 0.7890 (tt0) cc_final: 0.7627 (tt0) REVERT: F 314 ARG cc_start: 0.7500 (mmt90) cc_final: 0.6242 (mmt90) REVERT: F 326 MET cc_start: 0.8140 (mtt) cc_final: 0.7781 (mtm) REVERT: F 328 THR cc_start: 0.7399 (t) cc_final: 0.6655 (p) REVERT: F 333 THR cc_start: 0.8115 (OUTLIER) cc_final: 0.7688 (p) REVERT: F 342 SER cc_start: 0.7934 (t) cc_final: 0.7289 (p) REVERT: F 349 ASP cc_start: 0.6896 (OUTLIER) cc_final: 0.6601 (p0) REVERT: F 353 ARG cc_start: 0.7246 (mtm180) cc_final: 0.6547 (mtp180) REVERT: F 354 LEU cc_start: 0.7668 (OUTLIER) cc_final: 0.7383 (pp) REVERT: F 357 VAL cc_start: 0.7785 (t) cc_final: 0.7387 (p) REVERT: F 364 GLU cc_start: 0.7588 (tt0) cc_final: 0.7213 (tt0) REVERT: F 366 ASP cc_start: 0.7616 (m-30) cc_final: 0.7170 (m-30) REVERT: F 379 ASP cc_start: 0.7298 (t0) cc_final: 0.6883 (t70) REVERT: F 390 LEU cc_start: 0.8083 (tp) cc_final: 0.7760 (tp) REVERT: F 392 ARG cc_start: 0.7086 (ttp-110) cc_final: 0.6229 (ttp-110) REVERT: F 396 GLU cc_start: 0.6969 (mt-10) cc_final: 0.6217 (mt-10) REVERT: F 414 ARG cc_start: 0.7491 (mtm180) cc_final: 0.7185 (ttm170) REVERT: F 416 ARG cc_start: 0.8241 (ptt90) cc_final: 0.7460 (tmm-80) REVERT: F 427 LYS cc_start: 0.7789 (mmtt) cc_final: 0.7379 (mmtt) REVERT: F 431 SER cc_start: 0.7926 (m) cc_final: 0.7522 (p) REVERT: G 15 ILE cc_start: 0.8130 (mt) cc_final: 0.7915 (mm) REVERT: G 20 HIS cc_start: 0.8565 (p-80) cc_final: 0.8124 (p90) REVERT: G 37 SER cc_start: 0.7712 (m) cc_final: 0.6848 (t) REVERT: G 40 VAL cc_start: 0.7979 (t) cc_final: 0.7671 (m) REVERT: G 47 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6696 (mt-10) REVERT: G 54 GLU cc_start: 0.7416 (mm-30) cc_final: 0.7175 (mm-30) REVERT: G 85 GLN cc_start: 0.7377 (mm-40) cc_final: 0.6951 (mm-40) REVERT: G 90 LYS cc_start: 0.8575 (tptm) cc_final: 0.8041 (tptm) REVERT: G 100 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7151 (mt-10) REVERT: G 108 LYS cc_start: 0.7649 (mtmt) cc_final: 0.7189 (mtmt) REVERT: G 112 LEU cc_start: 0.7844 (mt) cc_final: 0.7447 (mt) REVERT: G 114 GLU cc_start: 0.7371 (mt-10) cc_final: 0.7053 (mt-10) REVERT: G 116 PHE cc_start: 0.7749 (m-80) cc_final: 0.7529 (m-80) REVERT: G 117 ARG cc_start: 0.8006 (mmm160) cc_final: 0.7684 (mmm-85) REVERT: G 134 GLU cc_start: 0.7557 (tt0) cc_final: 0.6741 (tt0) REVERT: G 147 MET cc_start: 0.2991 (OUTLIER) cc_final: 0.2541 (ttp) REVERT: G 157 VAL cc_start: 0.7649 (t) cc_final: 0.7264 (m) REVERT: G 162 LYS cc_start: 0.7529 (ttmt) cc_final: 0.7022 (tmmt) REVERT: G 170 LEU cc_start: 0.7554 (mt) cc_final: 0.7254 (mm) REVERT: G 172 LEU cc_start: 0.7761 (mt) cc_final: 0.7361 (mt) REVERT: G 183 GLU cc_start: 0.7754 (mm-30) cc_final: 0.7095 (mm-30) REVERT: G 190 VAL cc_start: 0.6789 (t) cc_final: 0.6587 (p) REVERT: G 201 LYS cc_start: 0.7285 (mttm) cc_final: 0.6897 (mttm) REVERT: G 219 GLU cc_start: 0.7603 (tp30) cc_final: 0.6755 (tp30) REVERT: G 232 LYS cc_start: 0.7448 (mttt) cc_final: 0.7180 (mtmt) REVERT: G 254 GLN cc_start: 0.6972 (mm-40) cc_final: 0.6362 (mm-40) REVERT: G 259 MET cc_start: 0.7228 (mmp) cc_final: 0.6374 (mmt) REVERT: G 260 MET cc_start: 0.7463 (mmt) cc_final: 0.7138 (mmt) REVERT: G 262 GLN cc_start: 0.7829 (mt0) cc_final: 0.7340 (mt0) REVERT: G 264 MET cc_start: 0.6608 (mmm) cc_final: 0.6330 (mmm) REVERT: G 275 LEU cc_start: 0.7943 (tp) cc_final: 0.7726 (tp) REVERT: G 276 ARG cc_start: 0.7052 (mtt90) cc_final: 0.6702 (mtt90) REVERT: G 283 VAL cc_start: 0.8037 (t) cc_final: 0.7808 (p) REVERT: G 311 CYS cc_start: 0.7846 (m) cc_final: 0.7419 (m) REVERT: G 322 SER cc_start: 0.8239 (p) cc_final: 0.7997 (t) REVERT: G 344 ILE cc_start: 0.6815 (mm) cc_final: 0.6464 (mm) REVERT: G 359 MET cc_start: 0.6592 (mtm) cc_final: 0.6144 (mtm) REVERT: G 364 MET cc_start: 0.7567 (mmt) cc_final: 0.7353 (mmp) REVERT: G 369 GLN cc_start: 0.8355 (mp10) cc_final: 0.7897 (mp10) REVERT: G 372 LYS cc_start: 0.8449 (ttmt) cc_final: 0.7934 (ttmt) REVERT: G 374 ILE cc_start: 0.7754 (mt) cc_final: 0.7480 (tt) REVERT: G 404 ARG cc_start: 0.7238 (mtt90) cc_final: 0.6176 (mtt90) REVERT: G 431 GLU cc_start: 0.7446 (mt-10) cc_final: 0.6710 (mt-10) REVERT: G 435 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6577 (mt-10) REVERT: G 445 LYS cc_start: 0.7075 (mttm) cc_final: 0.6695 (mttm) REVERT: H 37 LEU cc_start: 0.7919 (mt) cc_final: 0.6596 (tt) REVERT: H 53 ARG cc_start: 0.7484 (mtm180) cc_final: 0.7194 (mtp180) REVERT: H 83 LYS cc_start: 0.8063 (mtmm) cc_final: 0.7704 (mtmm) REVERT: H 98 THR cc_start: 0.8041 (m) cc_final: 0.7820 (t) REVERT: H 101 THR cc_start: 0.7610 (m) cc_final: 0.7070 (t) REVERT: H 117 GLU cc_start: 0.7191 (tp30) cc_final: 0.6970 (tp30) REVERT: H 119 LEU cc_start: 0.7400 (OUTLIER) cc_final: 0.7021 (mp) REVERT: H 121 GLN cc_start: 0.7714 (mt0) cc_final: 0.5908 (mt0) REVERT: H 125 ARG cc_start: 0.7419 (mtm-85) cc_final: 0.6554 (mtm-85) REVERT: H 129 VAL cc_start: 0.7816 (t) cc_final: 0.7405 (m) REVERT: H 135 THR cc_start: 0.8021 (m) cc_final: 0.7693 (p) REVERT: H 178 MET cc_start: 0.7525 (tpp) cc_final: 0.7139 (tpp) REVERT: H 184 LYS cc_start: 0.8242 (ttpt) cc_final: 0.7906 (ttpt) REVERT: H 186 LYS cc_start: 0.8092 (ttpt) cc_final: 0.7774 (ttpt) REVERT: H 194 THR cc_start: 0.8097 (OUTLIER) cc_final: 0.7794 (p) REVERT: H 196 ASP cc_start: 0.7588 (m-30) cc_final: 0.7183 (m-30) REVERT: H 197 LYS cc_start: 0.8314 (mttm) cc_final: 0.8013 (mttm) REVERT: H 203 SER cc_start: 0.7902 (OUTLIER) cc_final: 0.7660 (p) REVERT: H 207 ARG cc_start: 0.7487 (ptp90) cc_final: 0.7236 (ptp-170) REVERT: H 229 ASP cc_start: 0.6694 (p0) cc_final: 0.6405 (p0) REVERT: H 235 ARG cc_start: 0.7183 (mtt180) cc_final: 0.6469 (mtt180) REVERT: H 238 VAL cc_start: 0.7808 (t) cc_final: 0.7432 (m) REVERT: H 260 LEU cc_start: 0.7866 (mt) cc_final: 0.7634 (mt) REVERT: H 271 GLU cc_start: 0.7616 (mp0) cc_final: 0.7329 (mp0) REVERT: H 282 GLU cc_start: 0.7793 (tt0) cc_final: 0.7197 (tt0) REVERT: H 285 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7178 (tt0) REVERT: H 286 GLU cc_start: 0.7805 (mt-10) cc_final: 0.7448 (mt-10) REVERT: H 300 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6668 (mt-10) REVERT: H 310 SER cc_start: 0.7945 (m) cc_final: 0.7676 (p) REVERT: H 317 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7246 (mt-10) REVERT: H 342 SER cc_start: 0.7139 (m) cc_final: 0.6513 (p) REVERT: H 353 ARG cc_start: 0.7240 (mtt90) cc_final: 0.6230 (mtt90) REVERT: H 369 GLN cc_start: 0.7304 (tp40) cc_final: 0.7075 (tt0) REVERT: H 372 ARG cc_start: 0.7711 (mtt-85) cc_final: 0.7487 (mtt-85) REVERT: H 378 GLU cc_start: 0.6241 (mt-10) cc_final: 0.5834 (mt-10) REVERT: H 381 GLU cc_start: 0.7281 (mm-30) cc_final: 0.6902 (mm-30) REVERT: H 385 ASP cc_start: 0.7700 (m-30) cc_final: 0.7456 (m-30) REVERT: H 410 SER cc_start: 0.7900 (t) cc_final: 0.7554 (p) REVERT: H 428 ARG cc_start: 0.7623 (tpt-90) cc_final: 0.7018 (tmt-80) REVERT: H 437 SER cc_start: 0.7318 (m) cc_final: 0.6941 (p) REVERT: H 444 LYS cc_start: 0.8315 (mttp) cc_final: 0.7813 (mttp) REVERT: I 24 LEU cc_start: 0.7386 (mt) cc_final: 0.7119 (mt) REVERT: I 34 GLN cc_start: 0.7825 (tm-30) cc_final: 0.7475 (tm-30) REVERT: I 43 GLU cc_start: 0.7416 (mp0) cc_final: 0.6859 (mp0) REVERT: I 47 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7378 (mt-10) REVERT: I 68 LEU cc_start: 0.8064 (mt) cc_final: 0.7691 (mp) REVERT: I 101 VAL cc_start: 0.7365 (m) cc_final: 0.6760 (p) REVERT: I 102 TYR cc_start: 0.6517 (m-80) cc_final: 0.5900 (m-80) REVERT: I 113 MET cc_start: 0.6790 (tpp) cc_final: 0.6437 (tpp) REVERT: I 117 ARG cc_start: 0.7352 (mmm160) cc_final: 0.6886 (mtp85) REVERT: I 123 ARG cc_start: 0.7469 (ttm110) cc_final: 0.6732 (tpp80) REVERT: I 124 ILE cc_start: 0.7973 (mt) cc_final: 0.7361 (tt) REVERT: I 125 LYS cc_start: 0.7843 (ttpp) cc_final: 0.7289 (ttpt) REVERT: I 126 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7198 (tt0) REVERT: I 162 LYS cc_start: 0.7614 (ttmt) cc_final: 0.7154 (tttp) REVERT: I 194 GLU cc_start: 0.7111 (mt-10) cc_final: 0.6866 (mt-10) REVERT: I 212 GLU cc_start: 0.7397 (pt0) cc_final: 0.7094 (pt0) REVERT: I 216 GLU cc_start: 0.6820 (tt0) cc_final: 0.6543 (tt0) REVERT: I 233 GLU cc_start: 0.7115 (tt0) cc_final: 0.6710 (tt0) REVERT: I 249 ARG cc_start: 0.7202 (mtp85) cc_final: 0.6709 (mtp85) REVERT: I 260 MET cc_start: 0.7536 (mtp) cc_final: 0.7326 (mtp) REVERT: I 262 GLN cc_start: 0.7323 (mt0) cc_final: 0.7095 (mt0) REVERT: I 281 LYS cc_start: 0.8199 (mttt) cc_final: 0.7882 (mttt) REVERT: I 285 LYS cc_start: 0.8170 (tttp) cc_final: 0.7944 (tttp) REVERT: I 286 TYR cc_start: 0.8098 (m-80) cc_final: 0.7602 (m-80) REVERT: I 287 ILE cc_start: 0.8357 (mt) cc_final: 0.8051 (tt) REVERT: I 310 GLU cc_start: 0.7166 (mt-10) cc_final: 0.6715 (mt-10) REVERT: I 314 TYR cc_start: 0.7604 (t80) cc_final: 0.7242 (t80) REVERT: I 319 LEU cc_start: 0.7670 (mt) cc_final: 0.7357 (mt) REVERT: I 326 ILE cc_start: 0.8230 (mm) cc_final: 0.7870 (mp) REVERT: I 359 MET cc_start: 0.6856 (mtm) cc_final: 0.6649 (mtm) REVERT: I 370 GLU cc_start: 0.7334 (mt-10) cc_final: 0.6574 (mt-10) REVERT: I 372 LYS cc_start: 0.7826 (ttpt) cc_final: 0.7552 (tppt) REVERT: I 396 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7150 (mt-10) REVERT: I 400 LYS cc_start: 0.7976 (mtpp) cc_final: 0.7480 (mtpp) REVERT: I 434 SER cc_start: 0.7228 (p) cc_final: 0.6988 (p) REVERT: I 435 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7343 (mm-30) REVERT: I 449 ASP cc_start: 0.7190 (m-30) cc_final: 0.6837 (m-30) REVERT: I 454 TYR cc_start: 0.7279 (m-80) cc_final: 0.7029 (m-80) REVERT: J 38 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6704 (mm-30) REVERT: J 40 ARG cc_start: 0.7261 (mtt90) cc_final: 0.6892 (mtt90) REVERT: J 46 MET cc_start: 0.6764 (mmt) cc_final: 0.5877 (mmt) REVERT: J 49 GLN cc_start: 0.7365 (mt0) cc_final: 0.7033 (mt0) REVERT: J 53 ARG cc_start: 0.7825 (mtp180) cc_final: 0.7423 (mtp180) REVERT: J 75 ILE cc_start: 0.7649 (mm) cc_final: 0.7420 (mp) REVERT: J 86 ILE cc_start: 0.7330 (mm) cc_final: 0.7055 (tp) REVERT: J 90 MET cc_start: 0.7035 (mtt) cc_final: 0.6751 (mtm) REVERT: J 92 GLN cc_start: 0.8143 (mm-40) cc_final: 0.7902 (mm-40) REVERT: J 98 THR cc_start: 0.7881 (m) cc_final: 0.7657 (p) REVERT: J 115 LYS cc_start: 0.7889 (mtmt) cc_final: 0.7683 (mtmm) REVERT: J 130 ARG cc_start: 0.7232 (ttm170) cc_final: 0.6789 (ttm170) REVERT: J 138 ILE cc_start: 0.7400 (mt) cc_final: 0.6731 (tp) REVERT: J 168 MET cc_start: 0.6731 (OUTLIER) cc_final: 0.6280 (tmm) REVERT: J 169 GLU cc_start: 0.7277 (tt0) cc_final: 0.7043 (tt0) REVERT: J 178 MET cc_start: 0.7975 (tpp) cc_final: 0.6928 (tpp) REVERT: J 180 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7416 (mt-10) REVERT: J 183 THR cc_start: 0.7352 (m) cc_final: 0.7010 (p) REVERT: J 242 VAL cc_start: 0.7767 (t) cc_final: 0.7249 (p) REVERT: J 246 GLU cc_start: 0.7357 (mt-10) cc_final: 0.6802 (mt-10) REVERT: J 248 ASP cc_start: 0.7649 (m-30) cc_final: 0.7264 (m-30) REVERT: J 311 PHE cc_start: 0.7943 (t80) cc_final: 0.7615 (t80) REVERT: J 336 ARG cc_start: 0.7050 (mtp180) cc_final: 0.5933 (mtp180) REVERT: J 341 GLN cc_start: 0.6828 (mm-40) cc_final: 0.6423 (mt0) REVERT: J 351 LEU cc_start: 0.7912 (mt) cc_final: 0.7681 (tp) REVERT: J 378 GLU cc_start: 0.6211 (mt-10) cc_final: 0.5844 (mp0) REVERT: J 380 VAL cc_start: 0.8074 (t) cc_final: 0.7642 (p) REVERT: J 382 MET cc_start: 0.6959 (mtt) cc_final: 0.6513 (mtt) REVERT: J 391 THR cc_start: 0.8194 (m) cc_final: 0.7790 (p) REVERT: J 425 ASP cc_start: 0.7544 (m-30) cc_final: 0.7323 (m-30) REVERT: J 443 MET cc_start: 0.7549 (ttp) cc_final: 0.7189 (ttp) REVERT: J 451 LEU cc_start: 0.7546 (mp) cc_final: 0.7217 (mp) REVERT: Q 55 LEU cc_start: 0.8321 (mt) cc_final: 0.8092 (mt) REVERT: R 59 MET cc_start: 0.7603 (tpp) cc_final: 0.6906 (tpp) REVERT: R 65 PHE cc_start: 0.7939 (t80) cc_final: 0.7650 (t80) REVERT: R 73 ILE cc_start: 0.8716 (mt) cc_final: 0.8354 (tp) REVERT: R 80 LEU cc_start: 0.8992 (mt) cc_final: 0.8763 (mt) REVERT: S 43 VAL cc_start: 0.7763 (t) cc_final: 0.7460 (p) REVERT: S 50 TYR cc_start: 0.6560 (t80) cc_final: 0.6303 (t80) REVERT: S 92 GLU cc_start: 0.8023 (mm-30) cc_final: 0.7568 (mm-30) REVERT: T 57 LYS cc_start: 0.8864 (mmmt) cc_final: 0.8361 (mmmt) REVERT: T 59 MET cc_start: 0.7116 (tpp) cc_final: 0.6589 (tpp) REVERT: T 69 VAL cc_start: 0.8896 (t) cc_final: 0.8632 (p) REVERT: T 93 GLU cc_start: 0.6919 (OUTLIER) cc_final: 0.6206 (mp0) REVERT: T 113 GLU cc_start: 0.6518 (tm-30) cc_final: 0.6178 (pp20) REVERT: U 90 MET cc_start: 0.6691 (mmm) cc_final: 0.6002 (mmm) REVERT: U 93 GLN cc_start: 0.7375 (tt0) cc_final: 0.6901 (tp40) REVERT: U 116 ARG cc_start: 0.7663 (mtm110) cc_final: 0.7378 (mtm110) REVERT: U 125 GLN cc_start: 0.7857 (mt0) cc_final: 0.7373 (mt0) REVERT: U 129 ARG cc_start: 0.8090 (tpt90) cc_final: 0.7883 (tpt90) REVERT: V 50 ILE cc_start: 0.7284 (OUTLIER) cc_final: 0.7059 (mm) REVERT: V 93 GLN cc_start: 0.8028 (mt0) cc_final: 0.7726 (mt0) REVERT: W 41 TYR cc_start: 0.6083 (m-80) cc_final: 0.5790 (m-80) REVERT: W 96 SER cc_start: 0.8399 (m) cc_final: 0.8073 (p) REVERT: W 113 HIS cc_start: 0.7271 (t-90) cc_final: 0.6931 (t70) REVERT: X 36 ARG cc_start: 0.8552 (mtt180) cc_final: 0.8265 (mtt-85) outliers start: 115 outliers final: 89 residues processed: 1537 average time/residue: 0.2857 time to fit residues: 687.2373 Evaluate side-chains 1599 residues out of total 4030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1493 time to evaluate : 1.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 657 LEU Chi-restraints excluded: chain A residue 673 ILE Chi-restraints excluded: chain A residue 674 VAL Chi-restraints excluded: chain A residue 716 ASN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 2012 SER Chi-restraints excluded: chain A residue 2030 THR Chi-restraints excluded: chain A residue 2031 GLN Chi-restraints excluded: chain A residue 2058 GLU Chi-restraints excluded: chain A residue 2132 THR Chi-restraints excluded: chain C residue 94 ILE Chi-restraints excluded: chain C residue 103 THR Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain C residue 263 SER Chi-restraints excluded: chain C residue 272 ASN Chi-restraints excluded: chain C residue 379 ARG Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 281 LYS Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 374 ILE Chi-restraints excluded: chain E residue 427 LYS Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain F residue 44 GLN Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 316 LEU Chi-restraints excluded: chain F residue 333 THR Chi-restraints excluded: chain F residue 349 ASP Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 THR Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 138 ILE Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 270 SER Chi-restraints excluded: chain H residue 275 GLN Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 351 LEU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 126 GLU Chi-restraints excluded: chain I residue 134 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 298 VAL Chi-restraints excluded: chain I residue 346 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 353 ASP Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 33 LEU Chi-restraints excluded: chain J residue 64 ARG Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 171 ILE Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 253 ARG Chi-restraints excluded: chain J residue 298 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 369 GLN Chi-restraints excluded: chain J residue 383 SER Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 427 LYS Chi-restraints excluded: chain J residue 436 GLU Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain S residue 62 ILE Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain W residue 116 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 490 random chunks: chunk 309 optimal weight: 10.0000 chunk 311 optimal weight: 0.8980 chunk 296 optimal weight: 0.2980 chunk 415 optimal weight: 0.8980 chunk 333 optimal weight: 3.9990 chunk 356 optimal weight: 0.4980 chunk 212 optimal weight: 0.8980 chunk 284 optimal weight: 0.0670 chunk 158 optimal weight: 4.9990 chunk 220 optimal weight: 2.9990 chunk 95 optimal weight: 2.9990 overall best weight: 0.5318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 766 ASN A 819 GLN ** A 865 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2175 ASN ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 GLN C 133 HIS C 194 HIS F 44 GLN F 453 ASN G 380 GLN I 18 HIS ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN J 302 HIS S 31 HIS ** T 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 108 ASN ** 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 = 0.4111 r_free = 0.4111 target = 0.164459 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.139974 restraints weight = 86717.011| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.144160 restraints weight = 42715.794| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.146800 restraints weight = 24910.524| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.148509 restraints weight = 16378.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.149615 restraints weight = 11858.669| |-----------------------------------------------------------------------------| r_work (final): 0.3893 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6698 moved from start: 0.4544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 45655 Z= 0.132 Angle : 0.600 12.632 63116 Z= 0.317 Chirality : 0.041 0.255 7191 Planarity : 0.004 0.091 6880 Dihedral : 22.842 168.792 8907 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 10.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 2.66 % Allowed : 22.03 % Favored : 75.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.27 (0.12), residues: 4636 helix: 1.58 (0.11), residues: 2289 sheet: -0.01 (0.20), residues: 687 loop : 0.34 (0.16), residues: 1660 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG C 124 TYR 0.040 0.001 TYR R 83 PHE 0.027 0.001 PHE A2105 TRP 0.033 0.002 TRP A 689 HIS 0.006 0.001 HIS C 19 Details of bonding type rmsd covalent geometry : bond 0.00285 (45647) covalent geometry : angle 0.59859 (63107) hydrogen bonds : bond 0.03751 ( 2220) hydrogen bonds : angle 3.93606 ( 6022) metal coordination : bond 0.00636 ( 8) metal coordination : angle 3.14180 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13419.13 seconds wall clock time: 229 minutes 53.97 seconds (13793.97 seconds total)