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 110:sc= 0.226 USER MOD Set 1.2: A 763 CYS SG : rot -48:sc= 0.667 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.761 K(o=1.5,f=-3.2!) USER MOD Set 1.4: A 780 HIS : no HD1:sc= -0.128 K(o=1.5,f=-0.95) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -0.324 K(o=-0.32,f=-2.1) USER MOD Single : A 765 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 768 THR OG1 : rot 56:sc= 0.588 USER MOD Single : A 769 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.5!) USER MOD Single : A 770 SER OG : rot 180:sc= -0.0367 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 11.848 7.012 -3.051 1.00 0.00 N ATOM 118 CA TYR A 758 11.479 6.028 -2.041 1.00 0.00 C ATOM 119 C TYR A 758 10.112 5.422 -2.344 1.00 0.00 C ATOM 120 O TYR A 758 9.092 6.112 -2.308 1.00 0.00 O ATOM 121 CB TYR A 758 11.468 6.670 -0.653 1.00 0.00 C ATOM 122 CG TYR A 758 12.693 7.508 -0.363 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.840 6.934 0.172 1.00 0.00 C ATOM 124 CD2 TYR A 758 12.703 8.872 -0.623 1.00 0.00 C ATOM 125 CE1 TYR A 758 14.961 7.696 0.438 1.00 0.00 C ATOM 126 CE2 TYR A 758 13.820 9.641 -0.361 1.00 0.00 C ATOM 127 CZ TYR A 758 14.947 9.048 0.170 1.00 0.00 C ATOM 128 OH TYR A 758 16.061 9.811 0.433 1.00 0.00 O ATOM 0 HA TYR A 758 12.222 5.231 -2.059 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.580 7.295 -0.558 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.388 5.886 0.100 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.855 5.875 0.383 1.00 0.00 H new ATOM 0 HD2 TYR A 758 11.822 9.340 -1.037 1.00 0.00 H new ATOM 0 HE1 TYR A 758 15.844 7.235 0.854 1.00 0.00 H new ATOM 0 HE2 TYR A 758 13.811 10.700 -0.571 1.00 0.00 H new ATOM 0 HH TYR A 758 15.885 10.743 0.186 1.00 0.00 H new ATOM 138 N VAL A 759 10.099 4.127 -2.642 1.00 0.00 N ATOM 139 CA VAL A 759 8.858 3.426 -2.951 1.00 0.00 C ATOM 140 C VAL A 759 8.889 1.996 -2.423 1.00 0.00 C ATOM 141 O VAL A 759 9.689 1.174 -2.872 1.00 0.00 O ATOM 142 CB VAL A 759 8.592 3.396 -4.468 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.270 2.705 -4.765 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.605 4.807 -5.038 1.00 0.00 C ATOM 0 H VAL A 759 10.934 3.542 -2.676 1.00 0.00 H new ATOM 0 HA VAL A 759 8.054 3.975 -2.460 1.00 0.00 H new ATOM 0 HB VAL A 759 9.388 2.826 -4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.099 2.693 -5.841 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.303 1.681 -4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.459 3.244 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.416 4.768 -6.111 1.00 0.00 H new ATOM 0 HG22 VAL A 759 7.830 5.402 -4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.578 5.263 -4.858 1.00 0.00 H new ATOM 154 N CYS A 760 8.012 1.704 -1.468 1.00 0.00 N ATOM 155 CA CYS A 760 7.938 0.373 -0.878 1.00 0.00 C ATOM 156 C CYS A 760 7.789 -0.693 -1.960 1.00 0.00 C ATOM 157 O CYS A 760 7.109 -0.483 -2.963 1.00 0.00 O ATOM 158 CB CYS A 760 6.764 0.291 0.100 1.00 0.00 C ATOM 159 SG CYS A 760 6.685 -1.270 1.036 1.00 0.00 S ATOM 0 H CYS A 760 7.342 2.372 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 760 8.866 0.189 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.832 1.121 0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.834 0.418 -0.454 1.00 0.00 H new ATOM 0 HG CYS A 760 6.980 -1.044 2.282 1.00 0.00 H new ATOM 164 N GLN A 761 8.431 -1.838 -1.746 1.00 0.00 N ATOM 165 CA GLN A 761 8.370 -2.937 -2.703 1.00 0.00 C ATOM 166 C GLN A 761 7.692 -4.156 -2.088 1.00 0.00 C ATOM 167 O GLN A 761 7.109 -4.976 -2.797 1.00 0.00 O ATOM 168 CB GLN A 761 9.777 -3.306 -3.178 1.00 0.00 C ATOM 169 CG GLN A 761 10.468 -2.196 -3.954 1.00 0.00 C ATOM 170 CD GLN A 761 9.749 -1.850 -5.243 1.00 0.00 C ATOM 171 OE1 GLN A 761 8.843 -2.565 -5.673 1.00 0.00 O ATOM 172 NE2 GLN A 761 10.149 -0.749 -5.867 1.00 0.00 N ATOM 0 H GLN A 761 8.998 -2.028 -0.920 1.00 0.00 H new ATOM 0 HA GLN A 761 7.780 -2.609 -3.559 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.387 -3.567 -2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.718 -4.195 -3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 761 10.532 -1.306 -3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 761 11.490 -2.499 -4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.904 -0.186 -5.475 1.00 0.00 H new ATOM 0 HE22 GLN A 761 9.702 -0.466 -6.739 1.00 0.00 H new ATOM 181 N GLU A 762 7.773 -4.269 -0.766 1.00 0.00 N ATOM 182 CA GLU A 762 7.167 -5.390 -0.057 1.00 0.00 C ATOM 183 C GLU A 762 5.693 -5.535 -0.426 1.00 0.00 C ATOM 184 O GLU A 762 5.229 -6.625 -0.760 1.00 0.00 O ATOM 185 CB GLU A 762 7.309 -5.203 1.455 1.00 0.00 C ATOM 186 CG GLU A 762 8.747 -5.023 1.913 1.00 0.00 C ATOM 187 CD GLU A 762 9.604 -6.243 1.638 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.545 -7.202 2.436 1.00 0.00 O ATOM 189 OE2 GLU A 762 10.335 -6.238 0.625 1.00 0.00 O ATOM 0 H GLU A 762 8.252 -3.599 -0.165 1.00 0.00 H new ATOM 0 HA GLU A 762 7.689 -6.299 -0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 762 6.727 -4.334 1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.881 -6.068 1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 762 9.179 -4.159 1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 762 8.760 -4.808 2.982 1.00 0.00 H new ATOM 196 N CYS A 763 4.962 -4.427 -0.362 1.00 0.00 N ATOM 197 CA CYS A 763 3.541 -4.428 -0.688 1.00 0.00 C ATOM 198 C CYS A 763 3.262 -3.557 -1.909 1.00 0.00 C ATOM 199 O CYS A 763 2.289 -3.774 -2.631 1.00 0.00 O ATOM 200 CB CYS A 763 2.722 -3.930 0.505 1.00 0.00 C ATOM 201 SG CYS A 763 2.947 -2.161 0.874 1.00 0.00 S ATOM 0 H CYS A 763 5.331 -3.517 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 763 3.248 -5.452 -0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.666 -4.118 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 763 2.993 -4.511 1.386 1.00 0.00 H new ATOM 0 HG CYS A 763 4.216 -1.882 0.903 1.00 0.00 H new ATOM 206 N GLY A 764 4.124 -2.570 -2.134 1.00 0.00 N ATOM 207 CA GLY A 764 3.953 -1.681 -3.269 1.00 0.00 C ATOM 208 C GLY A 764 3.205 -0.414 -2.905 1.00 0.00 C ATOM 209 O GLY A 764 2.000 -0.306 -3.137 1.00 0.00 O ATOM 0 H GLY A 764 4.937 -2.370 -1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.931 -1.419 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.413 -2.204 -4.058 1.00 0.00 H new ATOM 213 N LYS A 765 3.918 0.549 -2.331 1.00 0.00 N ATOM 214 CA LYS A 765 3.315 1.815 -1.933 1.00 0.00 C ATOM 215 C LYS A 765 4.299 2.967 -2.115 1.00 0.00 C ATOM 216 O LYS A 765 5.493 2.823 -1.858 1.00 0.00 O ATOM 217 CB LYS A 765 2.856 1.749 -0.474 1.00 0.00 C ATOM 218 CG LYS A 765 1.516 1.058 -0.289 1.00 0.00 C ATOM 219 CD LYS A 765 0.360 1.986 -0.621 1.00 0.00 C ATOM 220 CE LYS A 765 -0.879 1.646 0.192 1.00 0.00 C ATOM 221 NZ LYS A 765 -2.132 2.015 -0.524 1.00 0.00 N ATOM 0 H LYS A 765 4.916 0.476 -2.131 1.00 0.00 H new ATOM 0 HA LYS A 765 2.450 1.994 -2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 765 3.610 1.224 0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.791 2.762 -0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 765 1.470 0.175 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.423 0.713 0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.653 3.018 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.129 1.916 -1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -0.887 0.578 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -0.840 2.168 1.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -2.953 1.767 0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -2.136 3.038 -0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -2.182 1.498 -1.425 1.00 0.00 H new ATOM 235 N ALA A 766 3.787 4.111 -2.560 1.00 0.00 N ATOM 236 CA ALA A 766 4.620 5.288 -2.773 1.00 0.00 C ATOM 237 C ALA A 766 4.210 6.426 -1.844 1.00 0.00 C ATOM 238 O ALA A 766 3.151 6.379 -1.219 1.00 0.00 O ATOM 239 CB ALA A 766 4.540 5.735 -4.225 1.00 0.00 C ATOM 0 H ALA A 766 2.800 4.247 -2.780 1.00 0.00 H new ATOM 0 HA ALA A 766 5.651 5.020 -2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.167 6.615 -4.370 1.00 0.00 H new ATOM 0 HB2 ALA A 766 4.888 4.931 -4.873 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.507 5.980 -4.474 1.00 0.00 H new ATOM 245 N PHE A 767 5.057 7.446 -1.757 1.00 0.00 N ATOM 246 CA PHE A 767 4.783 8.596 -0.903 1.00 0.00 C ATOM 247 C PHE A 767 5.246 9.890 -1.567 1.00 0.00 C ATOM 248 O PHE A 767 6.120 9.879 -2.434 1.00 0.00 O ATOM 249 CB PHE A 767 5.476 8.428 0.451 1.00 0.00 C ATOM 250 CG PHE A 767 5.114 7.152 1.156 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.936 7.054 1.878 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.953 6.051 1.096 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.600 5.881 2.527 1.00 0.00 C ATOM 254 CE2 PHE A 767 5.622 4.875 1.743 1.00 0.00 C ATOM 255 CZ PHE A 767 4.445 4.791 2.460 1.00 0.00 C ATOM 0 H PHE A 767 5.939 7.500 -2.267 1.00 0.00 H new ATOM 0 HA PHE A 767 3.706 8.654 -0.748 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.556 8.459 0.304 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.217 9.273 1.090 1.00 0.00 H new ATOM 0 HD1 PHE A 767 3.272 7.904 1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.876 6.112 0.538 1.00 0.00 H new ATOM 0 HE1 PHE A 767 2.678 5.817 3.086 1.00 0.00 H new ATOM 0 HE2 PHE A 767 6.283 4.023 1.688 1.00 0.00 H new ATOM 0 HZ PHE A 767 4.186 3.874 2.968 1.00 0.00 H new ATOM 265 N THR A 768 4.651 11.005 -1.154 1.00 0.00 N ATOM 266 CA THR A 768 5.000 12.307 -1.709 1.00 0.00 C ATOM 267 C THR A 768 6.306 12.824 -1.119 1.00 0.00 C ATOM 268 O THR A 768 6.312 13.781 -0.345 1.00 0.00 O ATOM 269 CB THR A 768 3.888 13.342 -1.453 1.00 0.00 C ATOM 270 OG1 THR A 768 3.659 13.477 -0.046 1.00 0.00 O ATOM 271 CG2 THR A 768 2.597 12.932 -2.145 1.00 0.00 C ATOM 0 H THR A 768 3.926 11.032 -0.437 1.00 0.00 H new ATOM 0 HA THR A 768 5.120 12.171 -2.784 1.00 0.00 H new ATOM 0 HB THR A 768 4.212 14.299 -1.861 1.00 0.00 H new ATOM 0 HG1 THR A 768 4.498 13.716 0.400 1.00 0.00 H new ATOM 0 HG21 THR A 768 1.827 13.678 -1.950 1.00 0.00 H new ATOM 0 HG22 THR A 768 2.767 12.859 -3.219 1.00 0.00 H new ATOM 0 HG23 THR A 768 2.271 11.965 -1.763 1.00 0.00 H new ATOM 279 N GLN A 769 7.412 12.186 -1.490 1.00 0.00 N ATOM 280 CA GLN A 769 8.725 12.584 -0.996 1.00 0.00 C ATOM 281 C GLN A 769 8.732 12.665 0.526 1.00 0.00 C ATOM 282 O GLN A 769 9.326 13.574 1.107 1.00 0.00 O ATOM 283 CB GLN A 769 9.131 13.933 -1.593 1.00 0.00 C ATOM 284 CG GLN A 769 9.291 13.906 -3.104 1.00 0.00 C ATOM 285 CD GLN A 769 7.998 14.215 -3.834 1.00 0.00 C ATOM 286 OE1 GLN A 769 7.169 14.988 -3.352 1.00 0.00 O ATOM 287 NE2 GLN A 769 7.819 13.612 -5.003 1.00 0.00 N ATOM 0 H GLN A 769 7.425 11.392 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 769 9.446 11.827 -1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 769 8.381 14.678 -1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 769 10.071 14.252 -1.142 1.00 0.00 H new ATOM 0 HG2 GLN A 769 10.051 14.629 -3.398 1.00 0.00 H new ATOM 0 HG3 GLN A 769 9.651 12.924 -3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 769 8.532 12.979 -5.365 1.00 0.00 H new ATOM 0 HE22 GLN A 769 6.968 13.782 -5.539 1.00 0.00 H new ATOM 296 N SER A 770 8.068 11.709 1.168 1.00 0.00 N ATOM 297 CA SER A 770 7.995 11.674 2.624 1.00 0.00 C ATOM 298 C SER A 770 8.930 10.610 3.190 1.00 0.00 C ATOM 299 O SER A 770 9.646 9.938 2.448 1.00 0.00 O ATOM 300 CB SER A 770 6.559 11.401 3.077 1.00 0.00 C ATOM 301 OG SER A 770 6.314 10.009 3.183 1.00 0.00 O ATOM 0 H SER A 770 7.573 10.948 0.703 1.00 0.00 H new ATOM 0 HA SER A 770 8.309 12.647 3.002 1.00 0.00 H new ATOM 0 HB2 SER A 770 6.381 11.879 4.040 1.00 0.00 H new ATOM 0 HB3 SER A 770 5.860 11.844 2.367 1.00 0.00 H new ATOM 0 HG SER A 770 5.390 9.861 3.475 1.00 0.00 H new ATOM 307 N SER A 771 8.919 10.464 4.511 1.00 0.00 N ATOM 308 CA SER A 771 9.768 9.484 5.179 1.00 0.00 C ATOM 309 C SER A 771 8.926 8.431 5.893 1.00 0.00 C ATOM 310 O SER A 771 9.294 7.948 6.964 1.00 0.00 O ATOM 311 CB SER A 771 10.693 10.179 6.181 1.00 0.00 C ATOM 312 OG SER A 771 11.402 11.242 5.568 1.00 0.00 O ATOM 0 H SER A 771 8.332 11.012 5.140 1.00 0.00 H new ATOM 0 HA SER A 771 10.372 8.987 4.420 1.00 0.00 H new ATOM 0 HB2 SER A 771 10.107 10.562 7.016 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.398 9.456 6.592 1.00 0.00 H new ATOM 0 HG SER A 771 11.985 11.671 6.229 1.00 0.00 H new ATOM 318 N CYS A 772 7.795 8.081 5.291 1.00 0.00 N ATOM 319 CA CYS A 772 6.899 7.085 5.868 1.00 0.00 C ATOM 320 C CYS A 772 7.375 5.673 5.546 1.00 0.00 C ATOM 321 O CYS A 772 7.100 4.728 6.287 1.00 0.00 O ATOM 322 CB CYS A 772 5.475 7.287 5.348 1.00 0.00 C ATOM 323 SG CYS A 772 4.198 6.523 6.375 1.00 0.00 S ATOM 0 H CYS A 772 7.477 8.472 4.404 1.00 0.00 H new ATOM 0 HA CYS A 772 6.904 7.212 6.951 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.275 8.356 5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 772 5.407 6.879 4.339 1.00 0.00 H new ATOM 0 HG CYS A 772 3.029 6.750 5.854 1.00 0.00 H new ATOM 329 N LEU A 773 8.090 5.534 4.434 1.00 0.00 N ATOM 330 CA LEU A 773 8.604 4.236 4.012 1.00 0.00 C ATOM 331 C LEU A 773 9.427 3.589 5.121 1.00 0.00 C ATOM 332 O LEU A 773 9.456 2.366 5.253 1.00 0.00 O ATOM 333 CB LEU A 773 9.457 4.389 2.751 1.00 0.00 C ATOM 334 CG LEU A 773 10.180 3.130 2.273 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.178 2.050 1.895 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.090 3.451 1.096 1.00 0.00 C ATOM 0 H LEU A 773 8.327 6.305 3.809 1.00 0.00 H new ATOM 0 HA LEU A 773 7.754 3.590 3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.816 4.744 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.201 5.165 2.932 1.00 0.00 H new ATOM 0 HG LEU A 773 10.796 2.756 3.091 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.711 1.161 1.557 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.568 1.799 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.535 2.414 1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.596 2.543 0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.495 3.850 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 773 11.831 4.190 1.400 1.00 0.00 H new ATOM 348 N SER A 774 10.093 4.419 5.917 1.00 0.00 N ATOM 349 CA SER A 774 10.918 3.928 7.015 1.00 0.00 C ATOM 350 C SER A 774 10.100 3.052 7.959 1.00 0.00 C ATOM 351 O SER A 774 10.301 1.839 8.028 1.00 0.00 O ATOM 352 CB SER A 774 11.528 5.099 7.787 1.00 0.00 C ATOM 353 OG SER A 774 12.369 4.640 8.831 1.00 0.00 O ATOM 0 H SER A 774 10.078 5.434 5.822 1.00 0.00 H new ATOM 0 HA SER A 774 11.721 3.325 6.592 1.00 0.00 H new ATOM 0 HB2 SER A 774 12.100 5.729 7.106 1.00 0.00 H new ATOM 0 HB3 SER A 774 10.733 5.718 8.202 1.00 0.00 H new ATOM 0 HG SER A 774 12.748 5.408 9.308 1.00 0.00 H new ATOM 359 N ILE A 775 9.179 3.676 8.685 1.00 0.00 N ATOM 360 CA ILE A 775 8.330 2.954 9.625 1.00 0.00 C ATOM 361 C ILE A 775 7.403 1.986 8.897 1.00 0.00 C ATOM 362 O ILE A 775 7.048 0.933 9.427 1.00 0.00 O ATOM 363 CB ILE A 775 7.481 3.920 10.473 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.379 4.941 11.175 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.655 3.146 11.489 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.613 6.060 11.844 1.00 0.00 C ATOM 0 H ILE A 775 9.001 4.679 8.641 1.00 0.00 H new ATOM 0 HA ILE A 775 8.994 2.393 10.283 1.00 0.00 H new ATOM 0 HB ILE A 775 6.800 4.457 9.813 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.983 4.428 11.923 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.068 5.368 10.447 1.00 0.00 H new ATOM 0 HG21 ILE A 775 6.060 3.842 12.081 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.993 2.455 10.968 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.319 2.586 12.147 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.313 6.746 12.321 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.029 6.599 11.097 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.943 5.643 12.597 1.00 0.00 H new ATOM 378 N HIS A 776 7.016 2.349 7.678 1.00 0.00 N ATOM 379 CA HIS A 776 6.132 1.511 6.876 1.00 0.00 C ATOM 380 C HIS A 776 6.741 0.129 6.660 1.00 0.00 C ATOM 381 O HIS A 776 6.026 -0.869 6.581 1.00 0.00 O ATOM 382 CB HIS A 776 5.852 2.174 5.527 1.00 0.00 C ATOM 383 CG HIS A 776 4.961 1.366 4.635 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.646 1.084 4.941 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.202 0.779 3.440 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.117 0.357 3.973 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.040 0.159 3.049 1.00 0.00 N ATOM 0 H HIS A 776 7.301 3.217 7.225 1.00 0.00 H new ATOM 0 HA HIS A 776 5.193 1.394 7.417 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.394 3.148 5.699 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.798 2.353 5.016 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.134 0.795 2.895 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.103 -0.013 3.942 1.00 0.00 H new ATOM 0 HE2 HIS A 776 3.911 -0.368 2.186 1.00 0.00 H new ATOM 395 N ARG A 777 8.066 0.080 6.565 1.00 0.00 N ATOM 396 CA ARG A 777 8.771 -1.179 6.356 1.00 0.00 C ATOM 397 C ARG A 777 8.854 -1.977 7.654 1.00 0.00 C ATOM 398 O ARG A 777 8.944 -3.205 7.634 1.00 0.00 O ATOM 399 CB ARG A 777 10.178 -0.916 5.816 1.00 0.00 C ATOM 400 CG ARG A 777 10.247 -0.862 4.298 1.00 0.00 C ATOM 401 CD ARG A 777 11.524 -0.187 3.823 1.00 0.00 C ATOM 402 NE ARG A 777 11.692 -0.292 2.376 1.00 0.00 N ATOM 403 CZ ARG A 777 12.662 0.317 1.703 1.00 0.00 C ATOM 404 NH1 ARG A 777 13.547 1.068 2.343 1.00 0.00 N ATOM 405 NH2 ARG A 777 12.749 0.173 0.386 1.00 0.00 N ATOM 0 H ARG A 777 8.673 0.897 6.629 1.00 0.00 H new ATOM 0 HA ARG A 777 8.212 -1.763 5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.543 0.027 6.222 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.848 -1.698 6.174 1.00 0.00 H new ATOM 0 HG2 ARG A 777 10.197 -1.873 3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.383 -0.321 3.912 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.507 0.864 4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.381 -0.640 4.321 1.00 0.00 H new ATOM 0 HE ARG A 777 11.028 -0.864 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 777 13.484 1.180 3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 777 14.291 1.534 1.824 1.00 0.00 H new ATOM 0 HH21 ARG A 777 12.071 -0.406 -0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 777 13.494 0.641 -0.130 1.00 0.00 H new ATOM 419 N ARG A 778 8.823 -1.271 8.780 1.00 0.00 N ATOM 420 CA ARG A 778 8.896 -1.914 10.086 1.00 0.00 C ATOM 421 C ARG A 778 7.691 -2.822 10.313 1.00 0.00 C ATOM 422 O ARG A 778 7.776 -3.815 11.037 1.00 0.00 O ATOM 423 CB ARG A 778 8.970 -0.860 11.193 1.00 0.00 C ATOM 424 CG ARG A 778 10.087 0.152 10.997 1.00 0.00 C ATOM 425 CD ARG A 778 11.455 -0.494 11.143 1.00 0.00 C ATOM 426 NE ARG A 778 11.788 -0.762 12.540 1.00 0.00 N ATOM 427 CZ ARG A 778 12.786 -1.552 12.919 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.545 -2.149 12.011 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.027 -1.746 14.209 1.00 0.00 N ATOM 0 H ARG A 778 8.748 -0.254 8.814 1.00 0.00 H new ATOM 0 HA ARG A 778 9.799 -2.524 10.113 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.018 -0.332 11.244 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.109 -1.361 12.151 1.00 0.00 H new ATOM 0 HG2 ARG A 778 10.001 0.604 10.009 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.983 0.956 11.726 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.477 -1.427 10.580 1.00 0.00 H new ATOM 0 HD3 ARG A 778 12.212 0.159 10.709 1.00 0.00 H new ATOM 0 HE ARG A 778 11.223 -0.318 13.264 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.363 -2.002 11.018 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.311 -2.755 12.305 1.00 0.00 H new ATOM 0 HH21 ARG A 778 12.446 -1.288 14.911 1.00 0.00 H new ATOM 0 HH22 ARG A 778 13.794 -2.353 14.499 1.00 0.00 H new ATOM 443 N VAL A 779 6.569 -2.475 9.691 1.00 0.00 N ATOM 444 CA VAL A 779 5.347 -3.259 9.825 1.00 0.00 C ATOM 445 C VAL A 779 5.168 -4.205 8.642 1.00 0.00 C ATOM 446 O VAL A 779 4.052 -4.418 8.167 1.00 0.00 O ATOM 447 CB VAL A 779 4.107 -2.352 9.934 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.166 -1.518 11.205 1.00 0.00 C ATOM 449 CG2 VAL A 779 3.990 -1.460 8.707 1.00 0.00 C ATOM 0 H VAL A 779 6.481 -1.656 9.089 1.00 0.00 H new ATOM 0 HA VAL A 779 5.444 -3.841 10.741 1.00 0.00 H new ATOM 0 HB VAL A 779 3.220 -2.983 9.982 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.282 -0.883 11.265 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.199 -2.178 12.072 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.060 -0.894 11.190 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.108 -0.826 8.801 1.00 0.00 H new ATOM 0 HG22 VAL A 779 4.879 -0.835 8.625 1.00 0.00 H new ATOM 0 HG23 VAL A 779 3.898 -2.079 7.815 1.00 0.00 H new ATOM 459 N HIS A 780 6.275 -4.769 8.171 1.00 0.00 N ATOM 460 CA HIS A 780 6.241 -5.694 7.043 1.00 0.00 C ATOM 461 C HIS A 780 6.983 -6.985 7.377 1.00 0.00 C ATOM 462 O HIS A 780 8.213 -7.034 7.344 1.00 0.00 O ATOM 463 CB HIS A 780 6.858 -5.044 5.805 1.00 0.00 C ATOM 464 CG HIS A 780 5.867 -4.301 4.962 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.601 -4.777 4.693 1.00 0.00 N ATOM 466 CD2 HIS A 780 5.962 -3.108 4.329 1.00 0.00 C ATOM 467 CE1 HIS A 780 3.961 -3.910 3.929 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.764 -2.888 3.695 1.00 0.00 N ATOM 0 H HIS A 780 7.206 -4.602 8.552 1.00 0.00 H new ATOM 0 HA HIS A 780 5.199 -5.937 6.835 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.643 -4.356 6.119 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.333 -5.815 5.198 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.820 -2.452 4.324 1.00 0.00 H new ATOM 0 HE1 HIS A 780 2.952 -4.019 3.559 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.532 -2.068 3.134 1.00 0.00 H new