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 760 CYS SG : rot 130:sc= 0.77 USER MOD Set 1.2: A 763 CYS SG : rot -57:sc= 1.44 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.718 K(o=2.8,f=-3.1!) USER MOD Set 1.4: A 780 HIS : no HD1:sc= -0.117 K(o=2.8,f=0.81) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc=-0.00109 X(o=-0.0011,f=0) USER MOD Single : A 765 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 768 THR OG1 : rot 180:sc= 0 USER MOD Single : A 769 GLN : amide:sc= 0 X(o=0,f=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 180:sc= 0 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 11.698 6.151 -3.255 1.00 0.00 N ATOM 118 CA TYR A 758 11.661 5.194 -2.156 1.00 0.00 C ATOM 119 C TYR A 758 10.338 4.435 -2.139 1.00 0.00 C ATOM 120 O TYR A 758 9.773 4.171 -1.077 1.00 0.00 O ATOM 121 CB TYR A 758 11.868 5.911 -0.821 1.00 0.00 C ATOM 122 CG TYR A 758 13.153 6.704 -0.751 1.00 0.00 C ATOM 123 CD1 TYR A 758 14.342 6.181 -1.246 1.00 0.00 C ATOM 124 CD2 TYR A 758 13.179 7.976 -0.192 1.00 0.00 C ATOM 125 CE1 TYR A 758 15.519 6.901 -1.183 1.00 0.00 C ATOM 126 CE2 TYR A 758 14.352 8.704 -0.127 1.00 0.00 C ATOM 127 CZ TYR A 758 15.519 8.162 -0.624 1.00 0.00 C ATOM 128 OH TYR A 758 16.689 8.883 -0.561 1.00 0.00 O ATOM 0 HA TYR A 758 12.468 4.477 -2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 758 11.027 6.582 -0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.862 5.174 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 758 14.346 5.195 -1.687 1.00 0.00 H new ATOM 0 HD2 TYR A 758 12.267 8.403 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 758 16.435 6.479 -1.570 1.00 0.00 H new ATOM 0 HE2 TYR A 758 14.355 9.691 0.310 1.00 0.00 H new ATOM 0 HH TYR A 758 16.516 9.751 -0.140 1.00 0.00 H new ATOM 138 N VAL A 759 9.848 4.086 -3.325 1.00 0.00 N ATOM 139 CA VAL A 759 8.592 3.356 -3.448 1.00 0.00 C ATOM 140 C VAL A 759 8.723 1.941 -2.894 1.00 0.00 C ATOM 141 O VAL A 759 9.605 1.183 -3.299 1.00 0.00 O ATOM 142 CB VAL A 759 8.129 3.280 -4.915 1.00 0.00 C ATOM 143 CG1 VAL A 759 6.781 2.582 -5.014 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.064 4.672 -5.525 1.00 0.00 C ATOM 0 H VAL A 759 10.302 4.297 -4.214 1.00 0.00 H new ATOM 0 HA VAL A 759 7.849 3.903 -2.868 1.00 0.00 H new ATOM 0 HB VAL A 759 8.856 2.695 -5.478 1.00 0.00 H new ATOM 0 HG11 VAL A 759 6.470 2.538 -6.058 1.00 0.00 H new ATOM 0 HG12 VAL A 759 6.865 1.570 -4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.041 3.137 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 759 7.735 4.600 -6.562 1.00 0.00 H new ATOM 0 HG22 VAL A 759 7.359 5.283 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.052 5.132 -5.489 1.00 0.00 H new ATOM 154 N CYS A 760 7.839 1.591 -1.966 1.00 0.00 N ATOM 155 CA CYS A 760 7.854 0.268 -1.355 1.00 0.00 C ATOM 156 C CYS A 760 7.476 -0.805 -2.373 1.00 0.00 C ATOM 157 O CYS A 760 6.325 -0.893 -2.798 1.00 0.00 O ATOM 158 CB CYS A 760 6.891 0.221 -0.167 1.00 0.00 C ATOM 159 SG CYS A 760 7.024 -1.293 0.838 1.00 0.00 S ATOM 0 H CYS A 760 7.102 2.206 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 760 8.866 0.069 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 760 7.075 1.085 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.870 0.310 -0.537 1.00 0.00 H new ATOM 0 HG CYS A 760 7.135 -0.972 2.093 1.00 0.00 H new ATOM 164 N GLN A 761 8.455 -1.618 -2.758 1.00 0.00 N ATOM 165 CA GLN A 761 8.226 -2.684 -3.726 1.00 0.00 C ATOM 166 C GLN A 761 7.618 -3.910 -3.051 1.00 0.00 C ATOM 167 O GLN A 761 6.926 -4.701 -3.690 1.00 0.00 O ATOM 168 CB GLN A 761 9.536 -3.065 -4.417 1.00 0.00 C ATOM 169 CG GLN A 761 10.309 -1.871 -4.956 1.00 0.00 C ATOM 170 CD GLN A 761 11.145 -2.218 -6.172 1.00 0.00 C ATOM 171 OE1 GLN A 761 12.374 -2.237 -6.109 1.00 0.00 O ATOM 172 NE2 GLN A 761 10.480 -2.496 -7.288 1.00 0.00 N ATOM 0 H GLN A 761 9.414 -1.559 -2.414 1.00 0.00 H new ATOM 0 HA GLN A 761 7.523 -2.317 -4.474 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.166 -3.606 -3.711 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.319 -3.748 -5.239 1.00 0.00 H new ATOM 0 HG2 GLN A 761 9.609 -1.077 -5.216 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.958 -1.480 -4.173 1.00 0.00 H new ATOM 0 HE21 GLN A 761 9.460 -2.468 -7.295 1.00 0.00 H new ATOM 0 HE22 GLN A 761 10.989 -2.737 -8.138 1.00 0.00 H new ATOM 181 N GLU A 762 7.883 -4.059 -1.757 1.00 0.00 N ATOM 182 CA GLU A 762 7.363 -5.190 -0.997 1.00 0.00 C ATOM 183 C GLU A 762 5.853 -5.318 -1.178 1.00 0.00 C ATOM 184 O GLU A 762 5.359 -6.333 -1.670 1.00 0.00 O ATOM 185 CB GLU A 762 7.698 -5.032 0.487 1.00 0.00 C ATOM 186 CG GLU A 762 7.786 -6.352 1.235 1.00 0.00 C ATOM 187 CD GLU A 762 9.182 -6.944 1.210 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.696 -7.204 0.102 1.00 0.00 O ATOM 189 OE2 GLU A 762 9.760 -7.148 2.298 1.00 0.00 O ATOM 0 H GLU A 762 8.454 -3.412 -1.213 1.00 0.00 H new ATOM 0 HA GLU A 762 7.835 -6.097 -1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.648 -4.506 0.582 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.939 -4.407 0.958 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.478 -6.200 2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 762 7.086 -7.062 0.795 1.00 0.00 H new ATOM 196 N CYS A 763 5.124 -4.282 -0.776 1.00 0.00 N ATOM 197 CA CYS A 763 3.671 -4.277 -0.892 1.00 0.00 C ATOM 198 C CYS A 763 3.227 -3.509 -2.133 1.00 0.00 C ATOM 199 O CYS A 763 2.191 -3.809 -2.725 1.00 0.00 O ATOM 200 CB CYS A 763 3.041 -3.659 0.357 1.00 0.00 C ATOM 201 SG CYS A 763 3.484 -1.913 0.627 1.00 0.00 S ATOM 0 H CYS A 763 5.517 -3.434 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 763 3.335 -5.310 -0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.957 -3.740 0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.344 -4.239 1.229 1.00 0.00 H new ATOM 0 HG CYS A 763 4.777 -1.798 0.689 1.00 0.00 H new ATOM 206 N GLY A 764 4.019 -2.514 -2.522 1.00 0.00 N ATOM 207 CA GLY A 764 3.692 -1.718 -3.690 1.00 0.00 C ATOM 208 C GLY A 764 2.976 -0.431 -3.332 1.00 0.00 C ATOM 209 O GLY A 764 1.814 -0.237 -3.691 1.00 0.00 O ATOM 0 H GLY A 764 4.882 -2.245 -2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.607 -1.482 -4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.065 -2.304 -4.362 1.00 0.00 H new ATOM 213 N LYS A 765 3.669 0.452 -2.620 1.00 0.00 N ATOM 214 CA LYS A 765 3.093 1.728 -2.212 1.00 0.00 C ATOM 215 C LYS A 765 4.131 2.842 -2.288 1.00 0.00 C ATOM 216 O LYS A 765 5.233 2.714 -1.757 1.00 0.00 O ATOM 217 CB LYS A 765 2.539 1.629 -0.789 1.00 0.00 C ATOM 218 CG LYS A 765 1.319 0.732 -0.672 1.00 0.00 C ATOM 219 CD LYS A 765 0.060 1.439 -1.145 1.00 0.00 C ATOM 220 CE LYS A 765 -1.174 0.928 -0.418 1.00 0.00 C ATOM 221 NZ LYS A 765 -2.358 1.800 -0.653 1.00 0.00 N ATOM 0 H LYS A 765 4.631 0.307 -2.314 1.00 0.00 H new ATOM 0 HA LYS A 765 2.279 1.966 -2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 765 3.321 1.253 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.280 2.628 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 765 1.473 -0.172 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.194 0.419 0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.161 2.512 -0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 765 -0.061 1.290 -2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -1.398 -0.085 -0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -0.969 0.874 0.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -3.178 1.417 -0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -2.154 2.761 -0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -2.570 1.831 -1.671 1.00 0.00 H new ATOM 235 N ALA A 766 3.770 3.936 -2.952 1.00 0.00 N ATOM 236 CA ALA A 766 4.669 5.074 -3.095 1.00 0.00 C ATOM 237 C ALA A 766 4.275 6.207 -2.153 1.00 0.00 C ATOM 238 O ALA A 766 3.091 6.493 -1.972 1.00 0.00 O ATOM 239 CB ALA A 766 4.678 5.563 -4.536 1.00 0.00 C ATOM 0 H ALA A 766 2.861 4.058 -3.399 1.00 0.00 H new ATOM 0 HA ALA A 766 5.674 4.747 -2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.354 6.413 -4.627 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.015 4.759 -5.191 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.671 5.867 -4.823 1.00 0.00 H new ATOM 245 N PHE A 767 5.274 6.848 -1.555 1.00 0.00 N ATOM 246 CA PHE A 767 5.030 7.949 -0.630 1.00 0.00 C ATOM 247 C PHE A 767 5.844 9.179 -1.022 1.00 0.00 C ATOM 248 O PHE A 767 7.059 9.222 -0.826 1.00 0.00 O ATOM 249 CB PHE A 767 5.377 7.528 0.800 1.00 0.00 C ATOM 250 CG PHE A 767 4.745 6.229 1.212 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.379 6.145 1.426 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.518 5.092 1.384 1.00 0.00 C ATOM 253 CE1 PHE A 767 2.796 4.952 1.807 1.00 0.00 C ATOM 254 CE2 PHE A 767 4.940 3.895 1.764 1.00 0.00 C ATOM 255 CZ PHE A 767 3.577 3.825 1.975 1.00 0.00 C ATOM 0 H PHE A 767 6.259 6.624 -1.694 1.00 0.00 H new ATOM 0 HA PHE A 767 3.972 8.205 -0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.460 7.442 0.892 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.060 8.312 1.488 1.00 0.00 H new ATOM 0 HD1 PHE A 767 2.763 7.022 1.293 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.584 5.141 1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 767 1.730 4.900 1.973 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.553 3.016 1.896 1.00 0.00 H new ATOM 0 HZ PHE A 767 3.123 2.891 2.271 1.00 0.00 H new ATOM 265 N THR A 768 5.166 10.178 -1.578 1.00 0.00 N ATOM 266 CA THR A 768 5.825 11.407 -2.000 1.00 0.00 C ATOM 267 C THR A 768 5.474 12.565 -1.072 1.00 0.00 C ATOM 268 O THR A 768 5.211 13.678 -1.527 1.00 0.00 O ATOM 269 CB THR A 768 5.439 11.785 -3.442 1.00 0.00 C ATOM 270 OG1 THR A 768 5.263 10.601 -4.228 1.00 0.00 O ATOM 271 CG2 THR A 768 6.507 12.666 -4.075 1.00 0.00 C ATOM 0 H THR A 768 4.160 10.160 -1.746 1.00 0.00 H new ATOM 0 HA THR A 768 6.898 11.221 -1.956 1.00 0.00 H new ATOM 0 HB THR A 768 4.503 12.342 -3.410 1.00 0.00 H new ATOM 0 HG1 THR A 768 5.016 10.850 -5.143 1.00 0.00 H new ATOM 0 HG21 THR A 768 6.212 12.920 -5.093 1.00 0.00 H new ATOM 0 HG22 THR A 768 6.618 13.579 -3.491 1.00 0.00 H new ATOM 0 HG23 THR A 768 7.456 12.130 -4.095 1.00 0.00 H new ATOM 279 N GLN A 769 5.471 12.295 0.229 1.00 0.00 N ATOM 280 CA GLN A 769 5.152 13.316 1.220 1.00 0.00 C ATOM 281 C GLN A 769 6.237 13.395 2.289 1.00 0.00 C ATOM 282 O GLN A 769 6.765 14.470 2.573 1.00 0.00 O ATOM 283 CB GLN A 769 3.799 13.020 1.870 1.00 0.00 C ATOM 284 CG GLN A 769 3.088 14.260 2.387 1.00 0.00 C ATOM 285 CD GLN A 769 1.817 13.931 3.145 1.00 0.00 C ATOM 286 OE1 GLN A 769 1.859 13.324 4.216 1.00 0.00 O ATOM 287 NE2 GLN A 769 0.678 14.331 2.593 1.00 0.00 N ATOM 0 H GLN A 769 5.686 11.378 0.622 1.00 0.00 H new ATOM 0 HA GLN A 769 5.100 14.278 0.710 1.00 0.00 H new ATOM 0 HB2 GLN A 769 3.158 12.520 1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 769 3.947 12.325 2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 769 3.762 14.815 3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 769 2.847 14.913 1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 769 0.690 14.831 1.704 1.00 0.00 H new ATOM 0 HE22 GLN A 769 -0.209 14.138 3.058 1.00 0.00 H new ATOM 296 N SER A 770 6.564 12.250 2.879 1.00 0.00 N ATOM 297 CA SER A 770 7.583 12.190 3.921 1.00 0.00 C ATOM 298 C SER A 770 8.231 10.810 3.968 1.00 0.00 C ATOM 299 O SER A 770 7.883 9.921 3.190 1.00 0.00 O ATOM 300 CB SER A 770 6.971 12.526 5.282 1.00 0.00 C ATOM 301 OG SER A 770 6.024 11.546 5.672 1.00 0.00 O ATOM 0 H SER A 770 6.138 11.351 2.653 1.00 0.00 H new ATOM 0 HA SER A 770 8.352 12.925 3.686 1.00 0.00 H new ATOM 0 HB2 SER A 770 7.759 12.593 6.032 1.00 0.00 H new ATOM 0 HB3 SER A 770 6.490 13.503 5.237 1.00 0.00 H new ATOM 0 HG SER A 770 5.649 11.783 6.546 1.00 0.00 H new ATOM 307 N SER A 771 9.176 10.638 4.887 1.00 0.00 N ATOM 308 CA SER A 771 9.877 9.368 5.035 1.00 0.00 C ATOM 309 C SER A 771 9.019 8.359 5.793 1.00 0.00 C ATOM 310 O SER A 771 9.328 7.994 6.928 1.00 0.00 O ATOM 311 CB SER A 771 11.205 9.576 5.765 1.00 0.00 C ATOM 312 OG SER A 771 12.121 10.299 4.961 1.00 0.00 O ATOM 0 H SER A 771 9.474 11.362 5.540 1.00 0.00 H new ATOM 0 HA SER A 771 10.077 8.973 4.039 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.031 10.114 6.697 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.633 8.609 6.030 1.00 0.00 H new ATOM 0 HG SER A 771 12.961 10.420 5.451 1.00 0.00 H new ATOM 318 N CYS A 772 7.941 7.913 5.157 1.00 0.00 N ATOM 319 CA CYS A 772 7.037 6.947 5.771 1.00 0.00 C ATOM 320 C CYS A 772 7.562 5.525 5.598 1.00 0.00 C ATOM 321 O CYS A 772 7.274 4.643 6.408 1.00 0.00 O ATOM 322 CB CYS A 772 5.640 7.065 5.160 1.00 0.00 C ATOM 323 SG CYS A 772 4.352 6.203 6.091 1.00 0.00 S ATOM 0 H CYS A 772 7.672 8.205 4.217 1.00 0.00 H new ATOM 0 HA CYS A 772 6.979 7.167 6.837 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.375 8.120 5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 772 5.665 6.670 4.144 1.00 0.00 H new ATOM 0 HG CYS A 772 3.207 6.363 5.497 1.00 0.00 H new ATOM 329 N LEU A 773 8.332 5.309 4.537 1.00 0.00 N ATOM 330 CA LEU A 773 8.896 3.994 4.256 1.00 0.00 C ATOM 331 C LEU A 773 9.636 3.447 5.473 1.00 0.00 C ATOM 332 O LEU A 773 9.701 2.236 5.679 1.00 0.00 O ATOM 333 CB LEU A 773 9.846 4.069 3.059 1.00 0.00 C ATOM 334 CG LEU A 773 10.594 2.781 2.714 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.660 1.784 2.047 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.785 3.081 1.816 1.00 0.00 C ATOM 0 H LEU A 773 8.580 6.028 3.857 1.00 0.00 H new ATOM 0 HA LEU A 773 8.075 3.318 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 773 9.273 4.378 2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.580 4.851 3.252 1.00 0.00 H new ATOM 0 HG LEU A 773 10.964 2.339 3.639 1.00 0.00 H new ATOM 0 HD11 LEU A 773 10.210 0.874 1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.839 1.546 2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 773 9.260 2.217 1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 773 12.306 2.153 1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 773 11.437 3.546 0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.466 3.759 2.330 1.00 0.00 H new ATOM 348 N SER A 774 10.189 4.349 6.277 1.00 0.00 N ATOM 349 CA SER A 774 10.925 3.958 7.473 1.00 0.00 C ATOM 350 C SER A 774 10.053 3.111 8.395 1.00 0.00 C ATOM 351 O SER A 774 10.243 1.899 8.505 1.00 0.00 O ATOM 352 CB SER A 774 11.423 5.197 8.220 1.00 0.00 C ATOM 353 OG SER A 774 12.534 5.778 7.560 1.00 0.00 O ATOM 0 H SER A 774 10.141 5.356 6.122 1.00 0.00 H new ATOM 0 HA SER A 774 11.782 3.361 7.162 1.00 0.00 H new ATOM 0 HB2 SER A 774 10.618 5.928 8.296 1.00 0.00 H new ATOM 0 HB3 SER A 774 11.702 4.924 9.238 1.00 0.00 H new ATOM 0 HG SER A 774 12.832 6.569 8.056 1.00 0.00 H new ATOM 359 N ILE A 775 9.098 3.757 9.054 1.00 0.00 N ATOM 360 CA ILE A 775 8.196 3.064 9.965 1.00 0.00 C ATOM 361 C ILE A 775 7.319 2.066 9.217 1.00 0.00 C ATOM 362 O ILE A 775 6.951 1.021 9.755 1.00 0.00 O ATOM 363 CB ILE A 775 7.294 4.054 10.726 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.145 5.060 11.503 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.360 3.305 11.665 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.375 6.281 11.955 1.00 0.00 C ATOM 0 H ILE A 775 8.929 4.760 8.974 1.00 0.00 H new ATOM 0 HA ILE A 775 8.820 2.530 10.681 1.00 0.00 H new ATOM 0 HB ILE A 775 6.689 4.601 10.003 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.571 4.565 12.376 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.979 5.378 10.878 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.729 4.018 12.196 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.733 2.625 11.088 1.00 0.00 H new ATOM 0 HG23 ILE A 775 6.948 2.735 12.385 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.041 6.950 12.499 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.971 6.799 11.085 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.557 5.975 12.607 1.00 0.00 H new ATOM 378 N HIS A 776 6.988 2.394 7.972 1.00 0.00 N ATOM 379 CA HIS A 776 6.156 1.525 7.148 1.00 0.00 C ATOM 380 C HIS A 776 6.782 0.140 7.015 1.00 0.00 C ATOM 381 O HIS A 776 6.082 -0.851 6.802 1.00 0.00 O ATOM 382 CB HIS A 776 5.953 2.140 5.764 1.00 0.00 C ATOM 383 CG HIS A 776 5.196 1.257 4.820 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.864 0.942 4.988 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.592 0.622 3.692 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.474 0.150 4.006 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.504 -0.059 3.205 1.00 0.00 N ATOM 0 H HIS A 776 7.283 3.255 7.512 1.00 0.00 H new ATOM 0 HA HIS A 776 5.187 1.421 7.637 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.420 3.085 5.870 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.927 2.370 5.331 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.580 0.647 3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.482 -0.258 3.879 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.493 -0.633 2.362 1.00 0.00 H new ATOM 395 N ARG A 777 8.103 0.078 7.142 1.00 0.00 N ATOM 396 CA ARG A 777 8.823 -1.185 7.034 1.00 0.00 C ATOM 397 C ARG A 777 8.878 -1.897 8.382 1.00 0.00 C ATOM 398 O ARG A 777 8.989 -3.121 8.444 1.00 0.00 O ATOM 399 CB ARG A 777 10.242 -0.945 6.514 1.00 0.00 C ATOM 400 CG ARG A 777 10.352 -0.994 4.999 1.00 0.00 C ATOM 401 CD ARG A 777 11.749 -0.617 4.530 1.00 0.00 C ATOM 402 NE ARG A 777 12.773 -1.479 5.113 1.00 0.00 N ATOM 403 CZ ARG A 777 14.069 -1.186 5.110 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.496 -0.059 4.556 1.00 0.00 N ATOM 405 NH2 ARG A 777 14.940 -2.021 5.661 1.00 0.00 N ATOM 0 H ARG A 777 8.697 0.888 7.320 1.00 0.00 H new ATOM 0 HA ARG A 777 8.287 -1.820 6.329 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.588 0.028 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.908 -1.694 6.943 1.00 0.00 H new ATOM 0 HG2 ARG A 777 10.107 -1.996 4.647 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.623 -0.314 4.558 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.796 -0.682 3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 777 11.953 0.420 4.796 1.00 0.00 H new ATOM 0 HE ARG A 777 12.477 -2.354 5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 777 13.829 0.585 4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 777 15.491 0.164 4.555 1.00 0.00 H new ATOM 0 HH21 ARG A 777 14.615 -2.889 6.087 1.00 0.00 H new ATOM 0 HH22 ARG A 777 15.935 -1.795 5.658 1.00 0.00 H new ATOM 419 N ARG A 778 8.799 -1.121 9.458 1.00 0.00 N ATOM 420 CA ARG A 778 8.841 -1.678 10.805 1.00 0.00 C ATOM 421 C ARG A 778 7.661 -2.616 11.043 1.00 0.00 C ATOM 422 O ARG A 778 7.740 -3.535 11.858 1.00 0.00 O ATOM 423 CB ARG A 778 8.831 -0.555 11.844 1.00 0.00 C ATOM 424 CG ARG A 778 9.976 0.432 11.686 1.00 0.00 C ATOM 425 CD ARG A 778 11.313 -0.206 12.032 1.00 0.00 C ATOM 426 NE ARG A 778 12.431 0.489 11.399 1.00 0.00 N ATOM 427 CZ ARG A 778 12.783 0.312 10.131 1.00 0.00 C ATOM 428 NH1 ARG A 778 12.108 -0.533 9.364 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.813 0.981 9.628 1.00 0.00 N ATOM 0 H ARG A 778 8.706 -0.106 9.424 1.00 0.00 H new ATOM 0 HA ARG A 778 9.763 -2.250 10.906 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.886 -0.016 11.775 1.00 0.00 H new ATOM 0 HB3 ARG A 778 8.876 -0.994 12.841 1.00 0.00 H new ATOM 0 HG2 ARG A 778 10.002 0.800 10.660 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.806 1.295 12.330 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.448 -0.200 13.114 1.00 0.00 H new ATOM 0 HD3 ARG A 778 11.309 -1.249 11.717 1.00 0.00 H new ATOM 0 HE ARG A 778 12.971 1.146 11.962 1.00 0.00 H new ATOM 0 HH11 ARG A 778 11.316 -1.049 9.748 1.00 0.00 H new ATOM 0 HH12 ARG A 778 12.381 -0.667 8.390 1.00 0.00 H new ATOM 0 HH21 ARG A 778 14.335 1.631 10.216 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.083 0.845 8.654 1.00 0.00 H new ATOM 443 N VAL A 779 6.567 -2.376 10.327 1.00 0.00 N ATOM 444 CA VAL A 779 5.371 -3.199 10.460 1.00 0.00 C ATOM 445 C VAL A 779 5.423 -4.400 9.521 1.00 0.00 C ATOM 446 O VAL A 779 4.797 -5.428 9.777 1.00 0.00 O ATOM 447 CB VAL A 779 4.096 -2.387 10.165 1.00 0.00 C ATOM 448 CG1 VAL A 779 3.890 -1.314 11.223 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.165 -1.771 8.776 1.00 0.00 C ATOM 0 H VAL A 779 6.484 -1.618 9.649 1.00 0.00 H new ATOM 0 HA VAL A 779 5.340 -3.549 11.492 1.00 0.00 H new ATOM 0 HB VAL A 779 3.241 -3.063 10.195 1.00 0.00 H new ATOM 0 HG11 VAL A 779 2.985 -0.750 10.998 1.00 0.00 H new ATOM 0 HG12 VAL A 779 3.792 -1.783 12.202 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.746 -0.639 11.228 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.256 -1.201 8.585 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.028 -1.108 8.714 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.261 -2.562 8.032 1.00 0.00 H new ATOM 459 N HIS A 780 6.176 -4.262 8.434 1.00 0.00 N ATOM 460 CA HIS A 780 6.312 -5.337 7.457 1.00 0.00 C ATOM 461 C HIS A 780 6.993 -6.553 8.078 1.00 0.00 C ATOM 462 O HIS A 780 6.697 -7.693 7.721 1.00 0.00 O ATOM 463 CB HIS A 780 7.109 -4.855 6.245 1.00 0.00 C ATOM 464 CG HIS A 780 6.262 -4.228 5.181 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.040 -4.737 4.795 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.466 -3.126 4.422 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.530 -3.976 3.843 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.375 -2.991 3.599 1.00 0.00 N ATOM 0 H HIS A 780 6.701 -3.417 8.208 1.00 0.00 H new ATOM 0 HA HIS A 780 5.313 -5.629 7.133 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.856 -4.133 6.576 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.649 -5.699 5.817 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.326 -2.474 4.457 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.583 -4.133 3.348 1.00 0.00 H new ATOM 0 HE2 HIS A 780 5.239 -2.250 2.911 1.00 0.00 H new