USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=10 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 120:sc= 0.493 USER MOD Set 1.2: A 763 CYS SG : rot -53:sc= 0.829 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.317 K(o=1.4,f=-2.4) USER MOD Set 1.4: A 780 HIS : no HE2:sc= -0.254 K(o=1.4,f=-1.2) 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) USER MOD Single : A 765 LYS NZ :NH3+ -160:sc= -0.127 (180deg=-0.576) 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 -56:sc= 0.00364 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 11.431 6.548 -2.143 1.00 0.00 N ATOM 118 CA TYR A 758 11.378 5.501 -1.130 1.00 0.00 C ATOM 119 C TYR A 758 10.189 4.574 -1.365 1.00 0.00 C ATOM 120 O TYR A 758 9.632 4.008 -0.424 1.00 0.00 O ATOM 121 CB TYR A 758 11.289 6.118 0.267 1.00 0.00 C ATOM 122 CG TYR A 758 12.616 6.615 0.795 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.453 5.780 1.524 1.00 0.00 C ATOM 124 CD2 TYR A 758 13.033 7.920 0.563 1.00 0.00 C ATOM 125 CE1 TYR A 758 14.666 6.231 2.008 1.00 0.00 C ATOM 126 CE2 TYR A 758 14.244 8.379 1.042 1.00 0.00 C ATOM 127 CZ TYR A 758 15.057 7.531 1.765 1.00 0.00 C ATOM 128 OH TYR A 758 16.265 7.983 2.245 1.00 0.00 O ATOM 0 HA TYR A 758 12.293 4.914 -1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.583 6.948 0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 758 10.887 5.377 0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.151 4.761 1.716 1.00 0.00 H new ATOM 0 HD2 TYR A 758 12.399 8.587 -0.002 1.00 0.00 H new ATOM 0 HE1 TYR A 758 15.305 5.569 2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 758 14.553 9.396 0.852 1.00 0.00 H new ATOM 0 HH TYR A 758 16.390 8.920 1.986 1.00 0.00 H new ATOM 138 N VAL A 759 9.805 4.424 -2.629 1.00 0.00 N ATOM 139 CA VAL A 759 8.684 3.565 -2.991 1.00 0.00 C ATOM 140 C VAL A 759 8.882 2.150 -2.459 1.00 0.00 C ATOM 141 O VAL A 759 9.939 1.546 -2.647 1.00 0.00 O ATOM 142 CB VAL A 759 8.492 3.506 -4.518 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.316 2.609 -4.874 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.296 4.904 -5.084 1.00 0.00 C ATOM 0 H VAL A 759 10.254 4.886 -3.419 1.00 0.00 H new ATOM 0 HA VAL A 759 7.793 3.999 -2.537 1.00 0.00 H new ATOM 0 HB VAL A 759 9.391 3.080 -4.964 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.196 2.580 -5.957 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.501 1.601 -4.502 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.407 3.003 -4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.162 4.844 -6.164 1.00 0.00 H new ATOM 0 HG22 VAL A 759 7.414 5.359 -4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.172 5.513 -4.861 1.00 0.00 H new ATOM 154 N CYS A 760 7.858 1.625 -1.795 1.00 0.00 N ATOM 155 CA CYS A 760 7.918 0.280 -1.235 1.00 0.00 C ATOM 156 C CYS A 760 7.613 -0.768 -2.303 1.00 0.00 C ATOM 157 O CYS A 760 6.695 -0.600 -3.105 1.00 0.00 O ATOM 158 CB CYS A 760 6.931 0.143 -0.075 1.00 0.00 C ATOM 159 SG CYS A 760 7.014 -1.459 0.788 1.00 0.00 S ATOM 0 H CYS A 760 6.976 2.111 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 760 8.929 0.113 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 760 7.119 0.941 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.919 0.287 -0.454 1.00 0.00 H new ATOM 0 HG CYS A 760 7.316 -1.264 2.037 1.00 0.00 H new ATOM 164 N GLN A 761 8.389 -1.846 -2.304 1.00 0.00 N ATOM 165 CA GLN A 761 8.202 -2.920 -3.273 1.00 0.00 C ATOM 166 C GLN A 761 7.531 -4.127 -2.625 1.00 0.00 C ATOM 167 O GLN A 761 6.843 -4.898 -3.292 1.00 0.00 O ATOM 168 CB GLN A 761 9.547 -3.332 -3.875 1.00 0.00 C ATOM 169 CG GLN A 761 10.621 -3.606 -2.835 1.00 0.00 C ATOM 170 CD GLN A 761 11.923 -4.078 -3.452 1.00 0.00 C ATOM 171 OE1 GLN A 761 12.897 -3.328 -3.523 1.00 0.00 O ATOM 172 NE2 GLN A 761 11.947 -5.327 -3.901 1.00 0.00 N ATOM 0 H GLN A 761 9.153 -2.000 -1.646 1.00 0.00 H new ATOM 0 HA GLN A 761 7.554 -2.550 -4.067 1.00 0.00 H new ATOM 0 HB2 GLN A 761 9.405 -4.226 -4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.893 -2.544 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 761 10.804 -2.699 -2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.260 -4.360 -2.136 1.00 0.00 H new ATOM 0 HE21 GLN A 761 11.116 -5.914 -3.822 1.00 0.00 H new ATOM 0 HE22 GLN A 761 12.796 -5.700 -4.325 1.00 0.00 H new ATOM 181 N GLU A 762 7.736 -4.283 -1.321 1.00 0.00 N ATOM 182 CA GLU A 762 7.151 -5.397 -0.584 1.00 0.00 C ATOM 183 C GLU A 762 5.648 -5.481 -0.828 1.00 0.00 C ATOM 184 O GLU A 762 5.106 -6.560 -1.071 1.00 0.00 O ATOM 185 CB GLU A 762 7.428 -5.248 0.914 1.00 0.00 C ATOM 186 CG GLU A 762 6.968 -6.438 1.739 1.00 0.00 C ATOM 187 CD GLU A 762 7.436 -7.762 1.166 1.00 0.00 C ATOM 188 OE1 GLU A 762 8.589 -8.153 1.440 1.00 0.00 O ATOM 189 OE2 GLU A 762 6.647 -8.406 0.443 1.00 0.00 O ATOM 0 H GLU A 762 8.302 -3.653 -0.753 1.00 0.00 H new ATOM 0 HA GLU A 762 7.612 -6.318 -0.942 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.498 -5.104 1.065 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.931 -4.349 1.279 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.342 -6.335 2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 762 5.880 -6.436 1.797 1.00 0.00 H new ATOM 196 N CYS A 763 4.978 -4.335 -0.762 1.00 0.00 N ATOM 197 CA CYS A 763 3.537 -4.277 -0.975 1.00 0.00 C ATOM 198 C CYS A 763 3.205 -3.480 -2.233 1.00 0.00 C ATOM 199 O CYS A 763 2.205 -3.742 -2.900 1.00 0.00 O ATOM 200 CB CYS A 763 2.846 -3.649 0.238 1.00 0.00 C ATOM 201 SG CYS A 763 3.347 -1.929 0.570 1.00 0.00 S ATOM 0 H CYS A 763 5.411 -3.433 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 763 3.172 -5.296 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.767 -3.679 0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.059 -4.255 1.119 1.00 0.00 H new ATOM 0 HG CYS A 763 4.643 -1.863 0.652 1.00 0.00 H new ATOM 206 N GLY A 764 4.052 -2.506 -2.551 1.00 0.00 N ATOM 207 CA GLY A 764 3.831 -1.687 -3.728 1.00 0.00 C ATOM 208 C GLY A 764 3.041 -0.430 -3.420 1.00 0.00 C ATOM 209 O GLY A 764 1.859 -0.335 -3.749 1.00 0.00 O ATOM 0 H GLY A 764 4.887 -2.270 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.793 -1.411 -4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.300 -2.272 -4.479 1.00 0.00 H new ATOM 213 N LYS A 765 3.694 0.537 -2.784 1.00 0.00 N ATOM 214 CA LYS A 765 3.046 1.794 -2.430 1.00 0.00 C ATOM 215 C LYS A 765 4.030 2.956 -2.517 1.00 0.00 C ATOM 216 O LYS A 765 5.182 2.839 -2.101 1.00 0.00 O ATOM 217 CB LYS A 765 2.462 1.710 -1.018 1.00 0.00 C ATOM 218 CG LYS A 765 1.689 2.951 -0.606 1.00 0.00 C ATOM 219 CD LYS A 765 0.241 2.884 -1.064 1.00 0.00 C ATOM 220 CE LYS A 765 -0.579 4.028 -0.489 1.00 0.00 C ATOM 221 NZ LYS A 765 -0.572 4.023 1.000 1.00 0.00 N ATOM 0 H LYS A 765 4.673 0.474 -2.503 1.00 0.00 H new ATOM 0 HA LYS A 765 2.238 1.971 -3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 765 1.802 0.844 -0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 765 3.272 1.544 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 765 1.724 3.059 0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 765 2.165 3.835 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.201 2.918 -2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 765 -0.195 1.933 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -0.182 4.977 -0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -1.606 3.955 -0.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -1.380 4.575 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -0.644 3.044 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 0.313 4.447 1.344 1.00 0.00 H new ATOM 235 N ALA A 766 3.567 4.078 -3.059 1.00 0.00 N ATOM 236 CA ALA A 766 4.405 5.263 -3.197 1.00 0.00 C ATOM 237 C ALA A 766 4.068 6.301 -2.132 1.00 0.00 C ATOM 238 O ALA A 766 2.924 6.399 -1.687 1.00 0.00 O ATOM 239 CB ALA A 766 4.249 5.861 -4.587 1.00 0.00 C ATOM 0 H ALA A 766 2.616 4.191 -3.410 1.00 0.00 H new ATOM 0 HA ALA A 766 5.443 4.961 -3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 766 4.880 6.745 -4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 766 4.547 5.126 -5.335 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.208 6.141 -4.748 1.00 0.00 H new ATOM 245 N PHE A 767 5.070 7.073 -1.727 1.00 0.00 N ATOM 246 CA PHE A 767 4.880 8.103 -0.712 1.00 0.00 C ATOM 247 C PHE A 767 5.348 9.463 -1.223 1.00 0.00 C ATOM 248 O PHE A 767 6.215 9.548 -2.093 1.00 0.00 O ATOM 249 CB PHE A 767 5.639 7.737 0.565 1.00 0.00 C ATOM 250 CG PHE A 767 5.326 6.359 1.074 1.00 0.00 C ATOM 251 CD1 PHE A 767 4.039 6.025 1.463 1.00 0.00 C ATOM 252 CD2 PHE A 767 6.320 5.397 1.164 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.748 4.757 1.931 1.00 0.00 C ATOM 254 CE2 PHE A 767 6.034 4.128 1.631 1.00 0.00 C ATOM 255 CZ PHE A 767 4.747 3.808 2.016 1.00 0.00 C ATOM 0 H PHE A 767 6.022 7.005 -2.086 1.00 0.00 H new ATOM 0 HA PHE A 767 3.815 8.165 -0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.710 7.811 0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.401 8.465 1.341 1.00 0.00 H new ATOM 0 HD1 PHE A 767 3.254 6.764 1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 767 7.329 5.642 0.866 1.00 0.00 H new ATOM 0 HE1 PHE A 767 2.740 4.509 2.230 1.00 0.00 H new ATOM 0 HE2 PHE A 767 6.817 3.387 1.695 1.00 0.00 H new ATOM 0 HZ PHE A 767 4.522 2.817 2.383 1.00 0.00 H new ATOM 265 N THR A 768 4.766 10.526 -0.676 1.00 0.00 N ATOM 266 CA THR A 768 5.121 11.881 -1.076 1.00 0.00 C ATOM 267 C THR A 768 6.093 12.511 -0.084 1.00 0.00 C ATOM 268 O THR A 768 6.927 13.335 -0.458 1.00 0.00 O ATOM 269 CB THR A 768 3.874 12.777 -1.194 1.00 0.00 C ATOM 270 OG1 THR A 768 4.247 14.079 -1.657 1.00 0.00 O ATOM 271 CG2 THR A 768 3.163 12.894 0.146 1.00 0.00 C ATOM 0 H THR A 768 4.047 10.474 0.045 1.00 0.00 H new ATOM 0 HA THR A 768 5.600 11.807 -2.052 1.00 0.00 H new ATOM 0 HB THR A 768 3.192 12.319 -1.911 1.00 0.00 H new ATOM 0 HG1 THR A 768 3.448 14.641 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 768 2.286 13.532 0.038 1.00 0.00 H new ATOM 0 HG22 THR A 768 2.853 11.904 0.481 1.00 0.00 H new ATOM 0 HG23 THR A 768 3.840 13.330 0.880 1.00 0.00 H new ATOM 279 N GLN A 769 5.978 12.117 1.180 1.00 0.00 N ATOM 280 CA GLN A 769 6.848 12.644 2.225 1.00 0.00 C ATOM 281 C GLN A 769 8.089 11.774 2.391 1.00 0.00 C ATOM 282 O GLN A 769 8.255 10.773 1.694 1.00 0.00 O ATOM 283 CB GLN A 769 6.091 12.731 3.552 1.00 0.00 C ATOM 284 CG GLN A 769 5.243 13.985 3.687 1.00 0.00 C ATOM 285 CD GLN A 769 4.932 14.326 5.131 1.00 0.00 C ATOM 286 OE1 GLN A 769 4.213 13.595 5.813 1.00 0.00 O ATOM 287 NE2 GLN A 769 5.473 15.442 5.606 1.00 0.00 N ATOM 0 H GLN A 769 5.292 11.436 1.505 1.00 0.00 H new ATOM 0 HA GLN A 769 7.165 13.644 1.929 1.00 0.00 H new ATOM 0 HB2 GLN A 769 5.449 11.856 3.653 1.00 0.00 H new ATOM 0 HB3 GLN A 769 6.808 12.697 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 769 5.764 14.823 3.224 1.00 0.00 H new ATOM 0 HG3 GLN A 769 4.310 13.849 3.141 1.00 0.00 H new ATOM 0 HE21 GLN A 769 6.063 16.018 5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 769 5.299 15.723 6.571 1.00 0.00 H new ATOM 296 N SER A 770 8.960 12.163 3.317 1.00 0.00 N ATOM 297 CA SER A 770 10.189 11.421 3.571 1.00 0.00 C ATOM 298 C SER A 770 10.110 10.680 4.903 1.00 0.00 C ATOM 299 O SER A 770 9.220 10.931 5.714 1.00 0.00 O ATOM 300 CB SER A 770 11.390 12.367 3.571 1.00 0.00 C ATOM 301 OG SER A 770 11.197 13.437 2.662 1.00 0.00 O ATOM 0 H SER A 770 8.837 12.988 3.904 1.00 0.00 H new ATOM 0 HA SER A 770 10.314 10.688 2.774 1.00 0.00 H new ATOM 0 HB2 SER A 770 11.545 12.762 4.575 1.00 0.00 H new ATOM 0 HB3 SER A 770 12.291 11.816 3.302 1.00 0.00 H new ATOM 0 HG SER A 770 11.978 14.028 2.682 1.00 0.00 H new ATOM 307 N SER A 771 11.050 9.765 5.120 1.00 0.00 N ATOM 308 CA SER A 771 11.087 8.984 6.351 1.00 0.00 C ATOM 309 C SER A 771 9.781 8.220 6.548 1.00 0.00 C ATOM 310 O SER A 771 9.387 7.924 7.677 1.00 0.00 O ATOM 311 CB SER A 771 11.343 9.897 7.552 1.00 0.00 C ATOM 312 OG SER A 771 11.946 9.181 8.616 1.00 0.00 O ATOM 0 H SER A 771 11.796 9.547 4.459 1.00 0.00 H new ATOM 0 HA SER A 771 11.901 8.264 6.271 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.988 10.724 7.254 1.00 0.00 H new ATOM 0 HB3 SER A 771 10.402 10.332 7.889 1.00 0.00 H new ATOM 0 HG SER A 771 11.387 8.411 8.850 1.00 0.00 H new ATOM 318 N CYS A 772 9.115 7.904 5.443 1.00 0.00 N ATOM 319 CA CYS A 772 7.853 7.174 5.493 1.00 0.00 C ATOM 320 C CYS A 772 8.087 5.673 5.362 1.00 0.00 C ATOM 321 O CYS A 772 7.542 4.880 6.130 1.00 0.00 O ATOM 322 CB CYS A 772 6.918 7.656 4.383 1.00 0.00 C ATOM 323 SG CYS A 772 5.850 9.033 4.863 1.00 0.00 S ATOM 0 H CYS A 772 9.428 8.142 4.502 1.00 0.00 H new ATOM 0 HA CYS A 772 7.388 7.367 6.460 1.00 0.00 H new ATOM 0 HB2 CYS A 772 7.517 7.957 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 772 6.295 6.822 4.060 1.00 0.00 H new ATOM 0 HG CYS A 772 5.098 9.370 3.857 1.00 0.00 H new ATOM 329 N LEU A 773 8.900 5.290 4.384 1.00 0.00 N ATOM 330 CA LEU A 773 9.205 3.882 4.150 1.00 0.00 C ATOM 331 C LEU A 773 9.788 3.237 5.403 1.00 0.00 C ATOM 332 O LEU A 773 9.630 2.036 5.626 1.00 0.00 O ATOM 333 CB LEU A 773 10.186 3.739 2.985 1.00 0.00 C ATOM 334 CG LEU A 773 10.729 2.332 2.733 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.662 1.456 2.095 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.971 2.388 1.857 1.00 0.00 C ATOM 0 H LEU A 773 9.360 5.934 3.740 1.00 0.00 H new ATOM 0 HA LEU A 773 8.276 3.371 3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 773 9.693 4.084 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 773 11.030 4.406 3.163 1.00 0.00 H new ATOM 0 HG LEU A 773 11.006 1.892 3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 773 10.066 0.458 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.801 1.389 2.760 1.00 0.00 H new ATOM 0 HD13 LEU A 773 9.354 1.892 1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 773 12.343 1.377 1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 773 11.721 2.847 0.900 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.740 2.980 2.353 1.00 0.00 H new ATOM 348 N SER A 774 10.461 4.042 6.219 1.00 0.00 N ATOM 349 CA SER A 774 11.069 3.548 7.449 1.00 0.00 C ATOM 350 C SER A 774 10.017 2.932 8.366 1.00 0.00 C ATOM 351 O SER A 774 9.987 1.718 8.567 1.00 0.00 O ATOM 352 CB SER A 774 11.793 4.684 8.176 1.00 0.00 C ATOM 353 OG SER A 774 12.742 5.308 7.328 1.00 0.00 O ATOM 0 H SER A 774 10.599 5.039 6.051 1.00 0.00 H new ATOM 0 HA SER A 774 11.791 2.776 7.184 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.067 5.421 8.520 1.00 0.00 H new ATOM 0 HB3 SER A 774 12.294 4.293 9.062 1.00 0.00 H new ATOM 0 HG SER A 774 13.190 6.031 7.815 1.00 0.00 H new ATOM 359 N ILE A 775 9.155 3.779 8.920 1.00 0.00 N ATOM 360 CA ILE A 775 8.101 3.318 9.815 1.00 0.00 C ATOM 361 C ILE A 775 7.180 2.325 9.114 1.00 0.00 C ATOM 362 O ILE A 775 6.603 1.442 9.750 1.00 0.00 O ATOM 363 CB ILE A 775 7.260 4.494 10.346 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.153 5.502 11.073 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.164 3.986 11.271 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.467 6.817 11.365 1.00 0.00 C ATOM 0 H ILE A 775 9.166 4.787 8.765 1.00 0.00 H new ATOM 0 HA ILE A 775 8.592 2.825 10.654 1.00 0.00 H new ATOM 0 HB ILE A 775 6.791 4.997 9.500 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.493 5.063 12.011 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.040 5.691 10.469 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.578 4.829 11.638 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.514 3.303 10.724 1.00 0.00 H new ATOM 0 HG23 ILE A 775 6.614 3.462 12.114 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.159 7.482 11.881 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.151 7.278 10.429 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.595 6.641 11.995 1.00 0.00 H new ATOM 378 N HIS A 776 7.048 2.474 7.800 1.00 0.00 N ATOM 379 CA HIS A 776 6.199 1.588 7.012 1.00 0.00 C ATOM 380 C HIS A 776 6.794 0.185 6.943 1.00 0.00 C ATOM 381 O HIS A 776 6.071 -0.800 6.789 1.00 0.00 O ATOM 382 CB HIS A 776 6.015 2.146 5.600 1.00 0.00 C ATOM 383 CG HIS A 776 5.301 1.211 4.674 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.935 1.025 4.698 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.771 0.406 3.693 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.596 0.146 3.772 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.692 -0.245 3.148 1.00 0.00 N ATOM 0 H HIS A 776 7.518 3.200 7.259 1.00 0.00 H new ATOM 0 HA HIS A 776 5.227 1.528 7.501 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.459 3.082 5.658 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.993 2.382 5.181 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.803 0.296 3.394 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.593 -0.195 3.561 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.731 -0.921 2.385 1.00 0.00 H new ATOM 395 N ARG A 777 8.116 0.101 7.057 1.00 0.00 N ATOM 396 CA ARG A 777 8.808 -1.181 7.005 1.00 0.00 C ATOM 397 C ARG A 777 8.777 -1.870 8.366 1.00 0.00 C ATOM 398 O ARG A 777 8.841 -3.097 8.453 1.00 0.00 O ATOM 399 CB ARG A 777 10.256 -0.985 6.554 1.00 0.00 C ATOM 400 CG ARG A 777 10.431 -1.006 5.044 1.00 0.00 C ATOM 401 CD ARG A 777 11.884 -1.230 4.655 1.00 0.00 C ATOM 402 NE ARG A 777 12.703 -0.044 4.894 1.00 0.00 N ATOM 403 CZ ARG A 777 13.938 0.103 4.426 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.493 -0.857 3.698 1.00 0.00 N ATOM 405 NH2 ARG A 777 14.620 1.211 4.685 1.00 0.00 N ATOM 0 H ARG A 777 8.729 0.906 7.186 1.00 0.00 H new ATOM 0 HA ARG A 777 8.293 -1.815 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.623 -0.034 6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.874 -1.768 6.994 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.813 -1.795 4.616 1.00 0.00 H new ATOM 0 HG3 ARG A 777 10.082 -0.063 4.623 1.00 0.00 H new ATOM 0 HD2 ARG A 777 12.286 -2.069 5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 777 11.939 -1.503 3.601 1.00 0.00 H new ATOM 0 HE ARG A 777 12.305 0.713 5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 777 13.972 -1.710 3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 777 15.441 -0.742 3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 777 14.197 1.952 5.244 1.00 0.00 H new ATOM 0 HH22 ARG A 777 15.568 1.322 4.325 1.00 0.00 H new ATOM 419 N ARG A 778 8.678 -1.073 9.425 1.00 0.00 N ATOM 420 CA ARG A 778 8.640 -1.607 10.782 1.00 0.00 C ATOM 421 C ARG A 778 7.565 -2.681 10.914 1.00 0.00 C ATOM 422 O ARG A 778 7.732 -3.655 11.649 1.00 0.00 O ATOM 423 CB ARG A 778 8.380 -0.483 11.787 1.00 0.00 C ATOM 424 CG ARG A 778 9.456 0.591 11.792 1.00 0.00 C ATOM 425 CD ARG A 778 10.633 0.196 12.669 1.00 0.00 C ATOM 426 NE ARG A 778 11.755 1.121 12.529 1.00 0.00 N ATOM 427 CZ ARG A 778 12.988 0.849 12.941 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.256 -0.315 13.516 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.955 1.743 12.777 1.00 0.00 N ATOM 0 H ARG A 778 8.623 -0.056 9.370 1.00 0.00 H new ATOM 0 HA ARG A 778 9.608 -2.060 10.995 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.419 -0.021 11.562 1.00 0.00 H new ATOM 0 HB3 ARG A 778 8.302 -0.911 12.786 1.00 0.00 H new ATOM 0 HG2 ARG A 778 9.802 0.765 10.773 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.033 1.530 12.150 1.00 0.00 H new ATOM 0 HD2 ARG A 778 10.315 0.167 13.711 1.00 0.00 H new ATOM 0 HD3 ARG A 778 10.958 -0.811 12.407 1.00 0.00 H new ATOM 0 HE ARG A 778 11.582 2.026 12.091 1.00 0.00 H new ATOM 0 HH11 ARG A 778 12.515 -1.004 13.643 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.204 -0.522 13.832 1.00 0.00 H new ATOM 0 HH21 ARG A 778 13.751 2.639 12.335 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.902 1.534 13.093 1.00 0.00 H new ATOM 443 N VAL A 779 6.461 -2.497 10.197 1.00 0.00 N ATOM 444 CA VAL A 779 5.358 -3.451 10.233 1.00 0.00 C ATOM 445 C VAL A 779 5.596 -4.603 9.264 1.00 0.00 C ATOM 446 O VAL A 779 5.100 -5.712 9.468 1.00 0.00 O ATOM 447 CB VAL A 779 4.019 -2.773 9.889 1.00 0.00 C ATOM 448 CG1 VAL A 779 3.617 -1.796 10.983 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.109 -2.070 8.542 1.00 0.00 C ATOM 0 H VAL A 779 6.306 -1.696 9.584 1.00 0.00 H new ATOM 0 HA VAL A 779 5.309 -3.840 11.250 1.00 0.00 H new ATOM 0 HB VAL A 779 3.249 -3.542 9.822 1.00 0.00 H new ATOM 0 HG11 VAL A 779 2.668 -1.327 10.721 1.00 0.00 H new ATOM 0 HG12 VAL A 779 3.510 -2.331 11.927 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.385 -1.029 11.086 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.154 -1.596 8.314 1.00 0.00 H new ATOM 0 HG22 VAL A 779 4.891 -1.311 8.579 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.347 -2.798 7.767 1.00 0.00 H new ATOM 459 N HIS A 780 6.360 -4.335 8.210 1.00 0.00 N ATOM 460 CA HIS A 780 6.665 -5.351 7.209 1.00 0.00 C ATOM 461 C HIS A 780 7.599 -6.413 7.780 1.00 0.00 C ATOM 462 O HIS A 780 8.822 -6.294 7.690 1.00 0.00 O ATOM 463 CB HIS A 780 7.299 -4.707 5.975 1.00 0.00 C ATOM 464 CG HIS A 780 6.302 -4.274 4.946 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.188 -5.017 4.617 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.254 -3.165 4.170 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.499 -4.386 3.684 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.125 -3.259 3.395 1.00 0.00 N ATOM 0 H HIS A 780 6.779 -3.423 8.027 1.00 0.00 H new ATOM 0 HA HIS A 780 5.731 -5.832 6.919 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.885 -3.843 6.287 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.992 -5.415 5.522 1.00 0.00 H new ATOM 0 HD1 HIS A 780 4.935 -5.915 5.030 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.971 -2.357 4.162 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.580 -4.732 3.234 1.00 0.00 H new