USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 768 THR OG1 : rot 88:sc= 0.893 USER MOD Set 1.2: A 769 GLN : amide:sc= 0.756 K(o=1.6,f=-1.6) USER MOD Set 2.1: A 760 CYS SG : rot -154:sc= -0.366 USER MOD Set 2.2: A 763 CYS SG : rot 180:sc= 0.515 USER MOD Set 2.3: A 776 HIS : no HD1:sc= 1.27 K(o=1.8,f=-6.1!) USER MOD Set 2.4: A 780 HIS : no HD1:sc= 0.395 K(o=1.8,f=-4.2!) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 765 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 770 SER OG : rot 180:sc= 0 USER MOD Single : A 771 SER OG : rot 180:sc= 0 USER MOD Single : A 772 CYS SG : rot -127:sc= 1.05 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 11.266 7.098 -2.705 1.00 0.00 N ATOM 118 CA TYR A 758 11.532 5.824 -2.048 1.00 0.00 C ATOM 119 C TYR A 758 10.298 4.927 -2.077 1.00 0.00 C ATOM 120 O TYR A 758 9.333 5.155 -1.348 1.00 0.00 O ATOM 121 CB TYR A 758 11.974 6.055 -0.601 1.00 0.00 C ATOM 122 CG TYR A 758 13.413 6.502 -0.472 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.836 7.710 -1.011 1.00 0.00 C ATOM 124 CD2 TYR A 758 14.348 5.715 0.189 1.00 0.00 C ATOM 125 CE1 TYR A 758 15.150 8.122 -0.896 1.00 0.00 C ATOM 126 CE2 TYR A 758 15.663 6.120 0.310 1.00 0.00 C ATOM 127 CZ TYR A 758 16.059 7.324 -0.234 1.00 0.00 C ATOM 128 OH TYR A 758 17.369 7.730 -0.116 1.00 0.00 O ATOM 0 HA TYR A 758 12.334 5.325 -2.591 1.00 0.00 H new ATOM 0 HB2 TYR A 758 11.327 6.806 -0.148 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.837 5.133 -0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.126 8.338 -1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 758 14.042 4.771 0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 758 15.463 9.064 -1.322 1.00 0.00 H new ATOM 0 HE2 TYR A 758 16.377 5.497 0.828 1.00 0.00 H new ATOM 0 HH TYR A 758 17.878 7.054 0.379 1.00 0.00 H new ATOM 138 N VAL A 759 10.339 3.904 -2.925 1.00 0.00 N ATOM 139 CA VAL A 759 9.226 2.970 -3.050 1.00 0.00 C ATOM 140 C VAL A 759 9.431 1.749 -2.160 1.00 0.00 C ATOM 141 O VAL A 759 10.518 1.173 -2.118 1.00 0.00 O ATOM 142 CB VAL A 759 9.044 2.505 -4.507 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.853 1.566 -4.623 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.883 3.702 -5.432 1.00 0.00 C ATOM 0 H VAL A 759 11.131 3.701 -3.535 1.00 0.00 H new ATOM 0 HA VAL A 759 8.329 3.502 -2.732 1.00 0.00 H new ATOM 0 HB VAL A 759 9.937 1.959 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.740 1.248 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 759 8.015 0.693 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.949 2.083 -4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.756 3.355 -6.457 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.008 4.278 -5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.770 4.332 -5.370 1.00 0.00 H new ATOM 154 N CYS A 760 8.378 1.359 -1.449 1.00 0.00 N ATOM 155 CA CYS A 760 8.440 0.206 -0.559 1.00 0.00 C ATOM 156 C CYS A 760 8.875 -1.044 -1.318 1.00 0.00 C ATOM 157 O CYS A 760 9.648 -1.854 -0.807 1.00 0.00 O ATOM 158 CB CYS A 760 7.080 -0.031 0.099 1.00 0.00 C ATOM 159 SG CYS A 760 7.075 -1.368 1.336 1.00 0.00 S ATOM 0 H CYS A 760 7.471 1.825 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 760 9.178 0.415 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.754 0.893 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 760 6.349 -0.264 -0.676 1.00 0.00 H new ATOM 0 HG CYS A 760 5.876 -1.861 1.437 1.00 0.00 H new ATOM 164 N GLN A 761 8.372 -1.193 -2.539 1.00 0.00 N ATOM 165 CA GLN A 761 8.709 -2.344 -3.368 1.00 0.00 C ATOM 166 C GLN A 761 8.465 -3.648 -2.614 1.00 0.00 C ATOM 167 O GLN A 761 9.156 -4.641 -2.835 1.00 0.00 O ATOM 168 CB GLN A 761 10.169 -2.267 -3.818 1.00 0.00 C ATOM 169 CG GLN A 761 10.517 -0.973 -4.535 1.00 0.00 C ATOM 170 CD GLN A 761 12.012 -0.754 -4.652 1.00 0.00 C ATOM 171 OE1 GLN A 761 12.752 -0.911 -3.680 1.00 0.00 O ATOM 172 NE2 GLN A 761 12.466 -0.388 -5.845 1.00 0.00 N ATOM 0 H GLN A 761 7.730 -0.532 -2.976 1.00 0.00 H new ATOM 0 HA GLN A 761 8.065 -2.327 -4.247 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.815 -2.375 -2.947 1.00 0.00 H new ATOM 0 HB3 GLN A 761 10.382 -3.107 -4.479 1.00 0.00 H new ATOM 0 HG2 GLN A 761 10.076 -0.985 -5.532 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.072 -0.134 -4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 761 11.817 -0.269 -6.623 1.00 0.00 H new ATOM 0 HE22 GLN A 761 13.463 -0.225 -5.983 1.00 0.00 H new ATOM 181 N GLU A 762 7.478 -3.635 -1.724 1.00 0.00 N ATOM 182 CA GLU A 762 7.145 -4.816 -0.937 1.00 0.00 C ATOM 183 C GLU A 762 5.646 -5.096 -0.984 1.00 0.00 C ATOM 184 O GLU A 762 5.221 -6.242 -1.130 1.00 0.00 O ATOM 185 CB GLU A 762 7.596 -4.634 0.514 1.00 0.00 C ATOM 186 CG GLU A 762 7.958 -5.936 1.207 1.00 0.00 C ATOM 187 CD GLU A 762 9.345 -6.426 0.841 1.00 0.00 C ATOM 188 OE1 GLU A 762 10.304 -5.634 0.962 1.00 0.00 O ATOM 189 OE2 GLU A 762 9.473 -7.599 0.434 1.00 0.00 O ATOM 0 H GLU A 762 6.896 -2.820 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 762 7.670 -5.668 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.459 -3.968 0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.800 -4.143 1.074 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.899 -5.797 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 762 7.226 -6.699 0.943 1.00 0.00 H new ATOM 196 N CYS A 763 4.848 -4.040 -0.857 1.00 0.00 N ATOM 197 CA CYS A 763 3.397 -4.170 -0.884 1.00 0.00 C ATOM 198 C CYS A 763 2.806 -3.432 -2.081 1.00 0.00 C ATOM 199 O CYS A 763 1.762 -3.814 -2.607 1.00 0.00 O ATOM 200 CB CYS A 763 2.791 -3.628 0.413 1.00 0.00 C ATOM 201 SG CYS A 763 3.223 -1.894 0.767 1.00 0.00 S ATOM 0 H CYS A 763 5.183 -3.084 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 763 3.154 -5.229 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.706 -3.717 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.122 -4.251 1.244 1.00 0.00 H new ATOM 0 HG CYS A 763 2.664 -1.526 1.881 1.00 0.00 H new ATOM 206 N GLY A 764 3.484 -2.370 -2.508 1.00 0.00 N ATOM 207 CA GLY A 764 3.012 -1.595 -3.640 1.00 0.00 C ATOM 208 C GLY A 764 2.375 -0.285 -3.220 1.00 0.00 C ATOM 209 O GLY A 764 1.360 0.129 -3.781 1.00 0.00 O ATOM 0 H GLY A 764 4.351 -2.033 -2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 764 3.847 -1.391 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 764 2.288 -2.184 -4.203 1.00 0.00 H new ATOM 213 N LYS A 765 2.970 0.370 -2.229 1.00 0.00 N ATOM 214 CA LYS A 765 2.455 1.641 -1.733 1.00 0.00 C ATOM 215 C LYS A 765 3.561 2.690 -1.673 1.00 0.00 C ATOM 216 O LYS A 765 4.297 2.774 -0.691 1.00 0.00 O ATOM 217 CB LYS A 765 1.836 1.457 -0.346 1.00 0.00 C ATOM 218 CG LYS A 765 0.465 0.805 -0.373 1.00 0.00 C ATOM 219 CD LYS A 765 -0.613 1.790 -0.793 1.00 0.00 C ATOM 220 CE LYS A 765 -0.905 2.799 0.307 1.00 0.00 C ATOM 221 NZ LYS A 765 -2.285 3.350 0.202 1.00 0.00 N ATOM 0 H LYS A 765 3.810 0.041 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 765 1.687 1.988 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 765 2.506 0.850 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 765 1.757 2.430 0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 765 0.476 -0.039 -1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 765 0.231 0.407 0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 765 -0.297 2.314 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 765 -1.525 1.248 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -0.777 2.324 1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -0.183 3.614 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -2.445 4.034 0.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -2.400 3.826 -0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -2.975 2.576 0.279 1.00 0.00 H new ATOM 235 N ALA A 766 3.671 3.488 -2.730 1.00 0.00 N ATOM 236 CA ALA A 766 4.685 4.534 -2.796 1.00 0.00 C ATOM 237 C ALA A 766 4.353 5.681 -1.847 1.00 0.00 C ATOM 238 O ALA A 766 3.227 5.792 -1.362 1.00 0.00 O ATOM 239 CB ALA A 766 4.822 5.048 -4.221 1.00 0.00 C ATOM 0 H ALA A 766 3.070 3.430 -3.552 1.00 0.00 H new ATOM 0 HA ALA A 766 5.637 4.103 -2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.582 5.828 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.114 4.228 -4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.868 5.457 -4.554 1.00 0.00 H new ATOM 245 N PHE A 767 5.340 6.532 -1.587 1.00 0.00 N ATOM 246 CA PHE A 767 5.152 7.670 -0.695 1.00 0.00 C ATOM 247 C PHE A 767 5.874 8.904 -1.228 1.00 0.00 C ATOM 248 O PHE A 767 6.601 8.832 -2.219 1.00 0.00 O ATOM 249 CB PHE A 767 5.661 7.334 0.709 1.00 0.00 C ATOM 250 CG PHE A 767 4.794 6.351 1.442 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.441 6.596 1.617 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.330 5.181 1.955 1.00 0.00 C ATOM 253 CE1 PHE A 767 2.641 5.694 2.292 1.00 0.00 C ATOM 254 CE2 PHE A 767 4.535 4.275 2.630 1.00 0.00 C ATOM 255 CZ PHE A 767 3.188 4.531 2.798 1.00 0.00 C ATOM 0 H PHE A 767 6.278 6.455 -1.981 1.00 0.00 H new ATOM 0 HA PHE A 767 4.085 7.888 -0.645 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.671 6.930 0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.728 8.253 1.292 1.00 0.00 H new ATOM 0 HD1 PHE A 767 3.007 7.502 1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.382 4.975 1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 767 1.589 5.898 2.424 1.00 0.00 H new ATOM 0 HE2 PHE A 767 4.966 3.367 3.026 1.00 0.00 H new ATOM 0 HZ PHE A 767 2.564 3.823 3.324 1.00 0.00 H new ATOM 265 N THR A 768 5.668 10.036 -0.563 1.00 0.00 N ATOM 266 CA THR A 768 6.296 11.287 -0.970 1.00 0.00 C ATOM 267 C THR A 768 7.614 11.505 -0.234 1.00 0.00 C ATOM 268 O THR A 768 8.575 12.021 -0.804 1.00 0.00 O ATOM 269 CB THR A 768 5.372 12.491 -0.711 1.00 0.00 C ATOM 270 OG1 THR A 768 4.892 12.459 0.638 1.00 0.00 O ATOM 271 CG2 THR A 768 4.194 12.485 -1.674 1.00 0.00 C ATOM 0 H THR A 768 5.071 10.112 0.260 1.00 0.00 H new ATOM 0 HA THR A 768 6.488 11.210 -2.040 1.00 0.00 H new ATOM 0 HB THR A 768 5.947 13.403 -0.870 1.00 0.00 H new ATOM 0 HG1 THR A 768 5.526 12.926 1.222 1.00 0.00 H new ATOM 0 HG21 THR A 768 3.555 13.345 -1.472 1.00 0.00 H new ATOM 0 HG22 THR A 768 4.562 12.539 -2.699 1.00 0.00 H new ATOM 0 HG23 THR A 768 3.621 11.568 -1.542 1.00 0.00 H new ATOM 279 N GLN A 769 7.651 11.107 1.033 1.00 0.00 N ATOM 280 CA GLN A 769 8.852 11.260 1.846 1.00 0.00 C ATOM 281 C GLN A 769 9.521 9.911 2.088 1.00 0.00 C ATOM 282 O GLN A 769 8.859 8.873 2.102 1.00 0.00 O ATOM 283 CB GLN A 769 8.508 11.918 3.183 1.00 0.00 C ATOM 284 CG GLN A 769 8.531 13.438 3.137 1.00 0.00 C ATOM 285 CD GLN A 769 7.257 14.023 2.560 1.00 0.00 C ATOM 286 OE1 GLN A 769 6.159 13.535 2.827 1.00 0.00 O ATOM 287 NE2 GLN A 769 7.397 15.077 1.764 1.00 0.00 N ATOM 0 H GLN A 769 6.864 10.677 1.519 1.00 0.00 H new ATOM 0 HA GLN A 769 9.549 11.899 1.303 1.00 0.00 H new ATOM 0 HB2 GLN A 769 7.518 11.587 3.497 1.00 0.00 H new ATOM 0 HB3 GLN A 769 9.214 11.575 3.940 1.00 0.00 H new ATOM 0 HG2 GLN A 769 8.681 13.826 4.144 1.00 0.00 H new ATOM 0 HG3 GLN A 769 9.381 13.767 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 769 8.326 15.449 1.569 1.00 0.00 H new ATOM 0 HE22 GLN A 769 6.575 15.514 1.347 1.00 0.00 H new ATOM 296 N SER A 770 10.836 9.933 2.277 1.00 0.00 N ATOM 297 CA SER A 770 11.595 8.711 2.514 1.00 0.00 C ATOM 298 C SER A 770 11.337 8.175 3.919 1.00 0.00 C ATOM 299 O SER A 770 11.331 6.965 4.142 1.00 0.00 O ATOM 300 CB SER A 770 13.091 8.970 2.321 1.00 0.00 C ATOM 301 OG SER A 770 13.625 9.710 3.405 1.00 0.00 O ATOM 0 H SER A 770 11.398 10.784 2.271 1.00 0.00 H new ATOM 0 HA SER A 770 11.267 7.963 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 770 13.619 8.021 2.230 1.00 0.00 H new ATOM 0 HB3 SER A 770 13.252 9.515 1.391 1.00 0.00 H new ATOM 0 HG SER A 770 14.582 9.861 3.258 1.00 0.00 H new ATOM 307 N SER A 771 11.124 9.086 4.863 1.00 0.00 N ATOM 308 CA SER A 771 10.870 8.706 6.248 1.00 0.00 C ATOM 309 C SER A 771 9.557 7.939 6.368 1.00 0.00 C ATOM 310 O SER A 771 9.378 7.131 7.280 1.00 0.00 O ATOM 311 CB SER A 771 10.831 9.948 7.140 1.00 0.00 C ATOM 312 OG SER A 771 10.246 9.654 8.398 1.00 0.00 O ATOM 0 H SER A 771 11.122 10.092 4.694 1.00 0.00 H new ATOM 0 HA SER A 771 11.682 8.057 6.576 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.843 10.327 7.285 1.00 0.00 H new ATOM 0 HB3 SER A 771 10.263 10.737 6.646 1.00 0.00 H new ATOM 0 HG SER A 771 10.234 10.463 8.950 1.00 0.00 H new ATOM 318 N CYS A 772 8.641 8.196 5.440 1.00 0.00 N ATOM 319 CA CYS A 772 7.343 7.531 5.441 1.00 0.00 C ATOM 320 C CYS A 772 7.502 6.030 5.219 1.00 0.00 C ATOM 321 O CYS A 772 6.789 5.224 5.819 1.00 0.00 O ATOM 322 CB CYS A 772 6.441 8.127 4.360 1.00 0.00 C ATOM 323 SG CYS A 772 4.674 7.892 4.661 1.00 0.00 S ATOM 0 H CYS A 772 8.774 8.860 4.677 1.00 0.00 H new ATOM 0 HA CYS A 772 6.881 7.689 6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 772 6.646 9.194 4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 772 6.698 7.679 3.400 1.00 0.00 H new ATOM 0 HG CYS A 772 4.123 7.354 3.614 1.00 0.00 H new ATOM 329 N LEU A 773 8.438 5.662 4.352 1.00 0.00 N ATOM 330 CA LEU A 773 8.689 4.257 4.048 1.00 0.00 C ATOM 331 C LEU A 773 9.380 3.562 5.217 1.00 0.00 C ATOM 332 O LEU A 773 9.148 2.382 5.476 1.00 0.00 O ATOM 333 CB LEU A 773 9.547 4.133 2.788 1.00 0.00 C ATOM 334 CG LEU A 773 10.190 2.767 2.545 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.128 1.681 2.483 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.013 2.785 1.265 1.00 0.00 C ATOM 0 H LEU A 773 9.036 6.316 3.847 1.00 0.00 H new ATOM 0 HA LEU A 773 7.729 3.771 3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.928 4.379 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.338 4.881 2.836 1.00 0.00 H new ATOM 0 HG LEU A 773 10.857 2.547 3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.604 0.716 2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.582 1.652 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.435 1.895 1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.463 1.805 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.367 3.027 0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 773 11.799 3.536 1.348 1.00 0.00 H new ATOM 348 N SER A 774 10.229 4.304 5.922 1.00 0.00 N ATOM 349 CA SER A 774 10.955 3.759 7.063 1.00 0.00 C ATOM 350 C SER A 774 9.998 3.093 8.048 1.00 0.00 C ATOM 351 O SER A 774 9.947 1.867 8.148 1.00 0.00 O ATOM 352 CB SER A 774 11.742 4.864 7.769 1.00 0.00 C ATOM 353 OG SER A 774 13.042 4.995 7.219 1.00 0.00 O ATOM 0 H SER A 774 10.431 5.284 5.723 1.00 0.00 H new ATOM 0 HA SER A 774 11.651 3.006 6.693 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.208 5.810 7.678 1.00 0.00 H new ATOM 0 HB3 SER A 774 11.815 4.640 8.833 1.00 0.00 H new ATOM 0 HG SER A 774 13.524 5.709 7.686 1.00 0.00 H new ATOM 359 N ILE A 775 9.241 3.910 8.772 1.00 0.00 N ATOM 360 CA ILE A 775 8.285 3.401 9.748 1.00 0.00 C ATOM 361 C ILE A 775 7.306 2.428 9.102 1.00 0.00 C ATOM 362 O ILE A 775 6.750 1.554 9.769 1.00 0.00 O ATOM 363 CB ILE A 775 7.494 4.544 10.410 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.449 5.525 11.095 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.493 3.986 11.411 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.801 6.841 11.464 1.00 0.00 C ATOM 0 H ILE A 775 9.271 4.927 8.701 1.00 0.00 H new ATOM 0 HA ILE A 775 8.861 2.879 10.512 1.00 0.00 H new ATOM 0 HB ILE A 775 6.944 5.080 9.636 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.849 5.061 11.997 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.294 5.718 10.434 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.942 4.807 11.870 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.796 3.323 10.898 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.023 3.428 12.183 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.536 7.486 11.945 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.426 7.327 10.563 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.974 6.659 12.150 1.00 0.00 H new ATOM 378 N HIS A 776 7.099 2.583 7.798 1.00 0.00 N ATOM 379 CA HIS A 776 6.187 1.716 7.059 1.00 0.00 C ATOM 380 C HIS A 776 6.764 0.310 6.925 1.00 0.00 C ATOM 381 O HIS A 776 6.024 -0.670 6.845 1.00 0.00 O ATOM 382 CB HIS A 776 5.905 2.299 5.674 1.00 0.00 C ATOM 383 CG HIS A 776 5.117 1.384 4.789 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.815 1.015 5.054 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.454 0.762 3.634 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.386 0.206 4.103 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.361 0.037 3.228 1.00 0.00 N ATOM 0 H HIS A 776 7.550 3.301 7.231 1.00 0.00 H new ATOM 0 HA HIS A 776 5.252 1.654 7.616 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.363 3.238 5.787 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.852 2.535 5.188 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.405 0.825 3.127 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.405 -0.242 4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.310 -0.539 2.387 1.00 0.00 H new ATOM 395 N ARG A 777 8.090 0.220 6.899 1.00 0.00 N ATOM 396 CA ARG A 777 8.766 -1.066 6.772 1.00 0.00 C ATOM 397 C ARG A 777 8.734 -1.830 8.093 1.00 0.00 C ATOM 398 O ARG A 777 8.794 -3.059 8.111 1.00 0.00 O ATOM 399 CB ARG A 777 10.214 -0.862 6.323 1.00 0.00 C ATOM 400 CG ARG A 777 10.381 -0.803 4.813 1.00 0.00 C ATOM 401 CD ARG A 777 11.841 -0.640 4.420 1.00 0.00 C ATOM 402 NE ARG A 777 12.059 -0.911 3.001 1.00 0.00 N ATOM 403 CZ ARG A 777 13.123 -0.489 2.328 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.061 0.220 2.941 1.00 0.00 N ATOM 405 NH2 ARG A 777 13.251 -0.776 1.039 1.00 0.00 N ATOM 0 H ARG A 777 8.717 1.022 6.964 1.00 0.00 H new ATOM 0 HA ARG A 777 8.239 -1.653 6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.594 0.062 6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.825 -1.674 6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.982 -1.714 4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.801 0.029 4.414 1.00 0.00 H new ATOM 0 HD2 ARG A 777 12.167 0.374 4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.455 -1.315 5.017 1.00 0.00 H new ATOM 0 HE ARG A 777 11.356 -1.454 2.500 1.00 0.00 H new ATOM 0 HH11 ARG A 777 13.966 0.442 3.932 1.00 0.00 H new ATOM 0 HH12 ARG A 777 14.877 0.543 2.422 1.00 0.00 H new ATOM 0 HH21 ARG A 777 12.532 -1.321 0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 777 14.069 -0.451 0.523 1.00 0.00 H new ATOM 419 N ARG A 778 8.641 -1.093 9.194 1.00 0.00 N ATOM 420 CA ARG A 778 8.603 -1.700 10.519 1.00 0.00 C ATOM 421 C ARG A 778 7.439 -2.680 10.635 1.00 0.00 C ATOM 422 O ARG A 778 7.483 -3.623 11.425 1.00 0.00 O ATOM 423 CB ARG A 778 8.484 -0.620 11.596 1.00 0.00 C ATOM 424 CG ARG A 778 9.532 0.474 11.479 1.00 0.00 C ATOM 425 CD ARG A 778 10.940 -0.087 11.599 1.00 0.00 C ATOM 426 NE ARG A 778 11.958 0.949 11.445 1.00 0.00 N ATOM 427 CZ ARG A 778 13.261 0.697 11.398 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.703 -0.549 11.494 1.00 0.00 N ATOM 429 NH2 ARG A 778 14.126 1.694 11.255 1.00 0.00 N ATOM 0 H ARG A 778 8.591 -0.074 9.195 1.00 0.00 H new ATOM 0 HA ARG A 778 9.533 -2.248 10.666 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.493 -0.170 11.539 1.00 0.00 H new ATOM 0 HB3 ARG A 778 8.566 -1.087 12.578 1.00 0.00 H new ATOM 0 HG2 ARG A 778 9.423 0.983 10.521 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.369 1.220 12.257 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.057 -0.568 12.570 1.00 0.00 H new ATOM 0 HD3 ARG A 778 11.089 -0.857 10.842 1.00 0.00 H new ATOM 0 HE ARG A 778 11.651 1.919 11.369 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.042 -1.318 11.604 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.704 -0.739 11.458 1.00 0.00 H new ATOM 0 HH21 ARG A 778 13.790 2.654 11.181 1.00 0.00 H new ATOM 0 HH22 ARG A 778 15.127 1.500 11.219 1.00 0.00 H new ATOM 443 N VAL A 779 6.397 -2.448 9.843 1.00 0.00 N ATOM 444 CA VAL A 779 5.220 -3.310 9.856 1.00 0.00 C ATOM 445 C VAL A 779 5.239 -4.284 8.683 1.00 0.00 C ATOM 446 O VAL A 779 4.191 -4.657 8.155 1.00 0.00 O ATOM 447 CB VAL A 779 3.920 -2.486 9.803 1.00 0.00 C ATOM 448 CG1 VAL A 779 3.791 -1.612 11.042 1.00 0.00 C ATOM 449 CG2 VAL A 779 3.876 -1.642 8.539 1.00 0.00 C ATOM 0 H VAL A 779 6.344 -1.671 9.184 1.00 0.00 H new ATOM 0 HA VAL A 779 5.249 -3.870 10.791 1.00 0.00 H new ATOM 0 HB VAL A 779 3.075 -3.174 9.783 1.00 0.00 H new ATOM 0 HG11 VAL A 779 2.867 -1.037 10.987 1.00 0.00 H new ATOM 0 HG12 VAL A 779 3.774 -2.242 11.931 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.640 -0.930 11.096 1.00 0.00 H new ATOM 0 HG21 VAL A 779 2.951 -1.066 8.518 1.00 0.00 H new ATOM 0 HG22 VAL A 779 4.727 -0.961 8.526 1.00 0.00 H new ATOM 0 HG23 VAL A 779 3.918 -2.293 7.665 1.00 0.00 H new ATOM 459 N HIS A 780 6.438 -4.693 8.280 1.00 0.00 N ATOM 460 CA HIS A 780 6.594 -5.625 7.169 1.00 0.00 C ATOM 461 C HIS A 780 7.491 -6.795 7.563 1.00 0.00 C ATOM 462 O HIS A 780 8.145 -7.404 6.716 1.00 0.00 O ATOM 463 CB HIS A 780 7.179 -4.908 5.952 1.00 0.00 C ATOM 464 CG HIS A 780 6.150 -4.206 5.119 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.932 -4.766 4.799 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.164 -2.982 4.541 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.241 -3.917 4.059 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.966 -2.827 3.888 1.00 0.00 N ATOM 0 H HIS A 780 7.315 -4.394 8.706 1.00 0.00 H new ATOM 0 HA HIS A 780 5.609 -6.014 6.913 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.919 -4.182 6.289 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.704 -5.633 5.331 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.968 -2.262 4.585 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.251 -4.086 3.662 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.682 -2.004 3.357 1.00 0.00 H new