USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=9 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 100:sc= 0.335 USER MOD Set 1.2: A 763 CYS SG : rot -57:sc= 0.426 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.146 K(o=1,f=-0.58) USER MOD Set 1.4: A 780 HIS : no HE2:sc= 0.138 K(o=1,f=-1.6) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -0.0107 X(o=-0.011,f=-0.17) 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= 0.0575 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 11.535 6.574 -1.954 1.00 0.00 N ATOM 118 CA TYR A 758 11.094 5.824 -0.784 1.00 0.00 C ATOM 119 C TYR A 758 9.843 5.009 -1.100 1.00 0.00 C ATOM 120 O TYR A 758 8.895 4.976 -0.315 1.00 0.00 O ATOM 121 CB TYR A 758 10.817 6.773 0.382 1.00 0.00 C ATOM 122 CG TYR A 758 12.066 7.231 1.100 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.080 7.894 0.419 1.00 0.00 C ATOM 124 CD2 TYR A 758 12.233 7.001 2.460 1.00 0.00 C ATOM 125 CE1 TYR A 758 14.223 8.313 1.071 1.00 0.00 C ATOM 126 CE2 TYR A 758 13.373 7.418 3.121 1.00 0.00 C ATOM 127 CZ TYR A 758 14.365 8.073 2.422 1.00 0.00 C ATOM 128 OH TYR A 758 15.502 8.490 3.075 1.00 0.00 O ATOM 0 HA TYR A 758 11.892 5.137 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.281 7.646 0.009 1.00 0.00 H new ATOM 0 HB3 TYR A 758 10.159 6.276 1.095 1.00 0.00 H new ATOM 0 HD1 TYR A 758 12.972 8.085 -0.639 1.00 0.00 H new ATOM 0 HD2 TYR A 758 11.459 6.487 3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 758 15.002 8.826 0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 758 13.486 7.232 4.179 1.00 0.00 H new ATOM 0 HH TYR A 758 15.444 8.245 4.022 1.00 0.00 H new ATOM 138 N VAL A 759 9.849 4.351 -2.255 1.00 0.00 N ATOM 139 CA VAL A 759 8.717 3.534 -2.675 1.00 0.00 C ATOM 140 C VAL A 759 8.890 2.086 -2.233 1.00 0.00 C ATOM 141 O VAL A 759 9.978 1.518 -2.340 1.00 0.00 O ATOM 142 CB VAL A 759 8.532 3.574 -4.204 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.323 2.749 -4.618 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.399 5.010 -4.686 1.00 0.00 C ATOM 0 H VAL A 759 10.625 4.368 -2.916 1.00 0.00 H new ATOM 0 HA VAL A 759 7.831 3.953 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 759 9.415 3.138 -4.671 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.209 2.789 -5.701 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.465 1.714 -4.306 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.428 3.151 -4.143 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.269 5.020 -5.768 1.00 0.00 H new ATOM 0 HG22 VAL A 759 7.534 5.474 -4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.299 5.567 -4.423 1.00 0.00 H new ATOM 154 N CYS A 760 7.811 1.491 -1.735 1.00 0.00 N ATOM 155 CA CYS A 760 7.842 0.108 -1.276 1.00 0.00 C ATOM 156 C CYS A 760 7.443 -0.847 -2.398 1.00 0.00 C ATOM 157 O CYS A 760 6.290 -0.866 -2.828 1.00 0.00 O ATOM 158 CB CYS A 760 6.907 -0.075 -0.079 1.00 0.00 C ATOM 159 SG CYS A 760 7.296 -1.524 0.954 1.00 0.00 S ATOM 0 H CYS A 760 6.903 1.946 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 760 8.862 -0.124 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.948 0.821 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.883 -0.165 -0.442 1.00 0.00 H new ATOM 0 HG CYS A 760 7.961 -1.142 2.004 1.00 0.00 H new ATOM 164 N GLN A 761 8.404 -1.636 -2.866 1.00 0.00 N ATOM 165 CA GLN A 761 8.153 -2.592 -3.938 1.00 0.00 C ATOM 166 C GLN A 761 7.590 -3.896 -3.383 1.00 0.00 C ATOM 167 O GLN A 761 6.887 -4.625 -4.081 1.00 0.00 O ATOM 168 CB GLN A 761 9.441 -2.869 -4.715 1.00 0.00 C ATOM 169 CG GLN A 761 9.912 -1.689 -5.551 1.00 0.00 C ATOM 170 CD GLN A 761 9.082 -1.494 -6.804 1.00 0.00 C ATOM 171 OE1 GLN A 761 8.026 -0.862 -6.770 1.00 0.00 O ATOM 172 NE2 GLN A 761 9.556 -2.035 -7.920 1.00 0.00 N ATOM 0 H GLN A 761 9.364 -1.632 -2.520 1.00 0.00 H new ATOM 0 HA GLN A 761 7.416 -2.157 -4.613 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.228 -3.143 -4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.284 -3.727 -5.368 1.00 0.00 H new ATOM 0 HG2 GLN A 761 9.871 -0.782 -4.948 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.955 -1.840 -5.830 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.436 -2.551 -7.903 1.00 0.00 H new ATOM 0 HE22 GLN A 761 9.040 -1.935 -8.794 1.00 0.00 H new ATOM 181 N GLU A 762 7.906 -4.183 -2.123 1.00 0.00 N ATOM 182 CA GLU A 762 7.431 -5.400 -1.476 1.00 0.00 C ATOM 183 C GLU A 762 5.918 -5.536 -1.615 1.00 0.00 C ATOM 184 O GLU A 762 5.411 -6.590 -2.001 1.00 0.00 O ATOM 185 CB GLU A 762 7.821 -5.402 0.004 1.00 0.00 C ATOM 186 CG GLU A 762 7.404 -6.664 0.741 1.00 0.00 C ATOM 187 CD GLU A 762 8.404 -7.792 0.578 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.429 -7.583 -0.103 1.00 0.00 O ATOM 189 OE2 GLU A 762 8.160 -8.884 1.133 1.00 0.00 O ATOM 0 H GLU A 762 8.488 -3.590 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 762 7.901 -6.251 -1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.901 -5.283 0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 762 7.367 -4.539 0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.285 -6.439 1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 762 6.431 -6.990 0.374 1.00 0.00 H new ATOM 196 N CYS A 763 5.202 -4.463 -1.298 1.00 0.00 N ATOM 197 CA CYS A 763 3.746 -4.461 -1.386 1.00 0.00 C ATOM 198 C CYS A 763 3.272 -3.564 -2.525 1.00 0.00 C ATOM 199 O CYS A 763 2.247 -3.829 -3.153 1.00 0.00 O ATOM 200 CB CYS A 763 3.136 -3.991 -0.064 1.00 0.00 C ATOM 201 SG CYS A 763 3.692 -2.339 0.467 1.00 0.00 S ATOM 0 H CYS A 763 5.606 -3.583 -0.978 1.00 0.00 H new ATOM 0 HA CYS A 763 3.417 -5.480 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 763 2.050 -3.984 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.383 -4.713 0.714 1.00 0.00 H new ATOM 0 HG CYS A 763 4.989 -2.327 0.560 1.00 0.00 H new ATOM 206 N GLY A 764 4.025 -2.500 -2.787 1.00 0.00 N ATOM 207 CA GLY A 764 3.666 -1.580 -3.851 1.00 0.00 C ATOM 208 C GLY A 764 3.119 -0.269 -3.323 1.00 0.00 C ATOM 209 O GLY A 764 2.327 0.397 -3.991 1.00 0.00 O ATOM 0 H GLY A 764 4.877 -2.259 -2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.543 -1.382 -4.468 1.00 0.00 H new ATOM 0 HA3 GLY A 764 2.922 -2.047 -4.496 1.00 0.00 H new ATOM 213 N LYS A 765 3.539 0.104 -2.119 1.00 0.00 N ATOM 214 CA LYS A 765 3.087 1.344 -1.500 1.00 0.00 C ATOM 215 C LYS A 765 4.165 2.420 -1.586 1.00 0.00 C ATOM 216 O LYS A 765 5.207 2.320 -0.939 1.00 0.00 O ATOM 217 CB LYS A 765 2.710 1.101 -0.037 1.00 0.00 C ATOM 218 CG LYS A 765 1.391 0.368 0.137 1.00 0.00 C ATOM 219 CD LYS A 765 0.208 1.317 0.039 1.00 0.00 C ATOM 220 CE LYS A 765 -1.114 0.565 0.064 1.00 0.00 C ATOM 221 NZ LYS A 765 -2.243 1.413 -0.408 1.00 0.00 N ATOM 0 H LYS A 765 4.193 -0.436 -1.552 1.00 0.00 H new ATOM 0 HA LYS A 765 2.208 1.691 -2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 765 3.502 0.526 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.654 2.059 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 765 1.301 -0.407 -0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.377 -0.133 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.240 2.026 0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.281 1.897 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -1.039 -0.322 -0.564 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -1.317 0.221 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -3.126 0.865 -0.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -2.331 2.247 0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -2.062 1.720 -1.385 1.00 0.00 H new ATOM 235 N ALA A 766 3.906 3.448 -2.387 1.00 0.00 N ATOM 236 CA ALA A 766 4.853 4.544 -2.554 1.00 0.00 C ATOM 237 C ALA A 766 4.432 5.762 -1.739 1.00 0.00 C ATOM 238 O ALA A 766 3.252 6.110 -1.687 1.00 0.00 O ATOM 239 CB ALA A 766 4.982 4.910 -4.025 1.00 0.00 C ATOM 0 H ALA A 766 3.048 3.545 -2.931 1.00 0.00 H new ATOM 0 HA ALA A 766 5.824 4.212 -2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.692 5.730 -4.135 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.337 4.045 -4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 766 4.010 5.218 -4.410 1.00 0.00 H new ATOM 245 N PHE A 767 5.404 6.407 -1.102 1.00 0.00 N ATOM 246 CA PHE A 767 5.134 7.586 -0.288 1.00 0.00 C ATOM 247 C PHE A 767 6.041 8.745 -0.690 1.00 0.00 C ATOM 248 O PHE A 767 7.042 9.024 -0.029 1.00 0.00 O ATOM 249 CB PHE A 767 5.327 7.263 1.195 1.00 0.00 C ATOM 250 CG PHE A 767 4.607 6.021 1.637 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.252 6.053 1.921 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.287 4.820 1.768 1.00 0.00 C ATOM 253 CE1 PHE A 767 2.587 4.912 2.327 1.00 0.00 C ATOM 254 CE2 PHE A 767 4.627 3.675 2.173 1.00 0.00 C ATOM 255 CZ PHE A 767 3.275 3.722 2.454 1.00 0.00 C ATOM 0 H PHE A 767 6.386 6.133 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 767 4.099 7.883 -0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.392 7.148 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 767 4.979 8.107 1.791 1.00 0.00 H new ATOM 0 HD1 PHE A 767 2.708 6.981 1.824 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.344 4.779 1.551 1.00 0.00 H new ATOM 0 HE1 PHE A 767 1.530 4.951 2.545 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.167 2.745 2.270 1.00 0.00 H new ATOM 0 HZ PHE A 767 2.757 2.829 2.772 1.00 0.00 H new ATOM 265 N THR A 768 5.685 9.417 -1.780 1.00 0.00 N ATOM 266 CA THR A 768 6.467 10.544 -2.273 1.00 0.00 C ATOM 267 C THR A 768 6.358 11.741 -1.334 1.00 0.00 C ATOM 268 O THR A 768 7.255 12.582 -1.281 1.00 0.00 O ATOM 269 CB THR A 768 6.014 10.969 -3.682 1.00 0.00 C ATOM 270 OG1 THR A 768 4.596 11.170 -3.702 1.00 0.00 O ATOM 271 CG2 THR A 768 6.397 9.918 -4.713 1.00 0.00 C ATOM 0 H THR A 768 4.860 9.200 -2.339 1.00 0.00 H new ATOM 0 HA THR A 768 7.505 10.213 -2.318 1.00 0.00 H new ATOM 0 HB THR A 768 6.516 11.903 -3.934 1.00 0.00 H new ATOM 0 HG1 THR A 768 4.317 11.442 -4.601 1.00 0.00 H new ATOM 0 HG21 THR A 768 6.067 10.240 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 768 7.479 9.789 -4.716 1.00 0.00 H new ATOM 0 HG23 THR A 768 5.920 8.971 -4.462 1.00 0.00 H new ATOM 279 N GLN A 769 5.256 11.809 -0.595 1.00 0.00 N ATOM 280 CA GLN A 769 5.031 12.904 0.341 1.00 0.00 C ATOM 281 C GLN A 769 6.194 13.029 1.321 1.00 0.00 C ATOM 282 O GLN A 769 7.011 13.944 1.215 1.00 0.00 O ATOM 283 CB GLN A 769 3.725 12.688 1.107 1.00 0.00 C ATOM 284 CG GLN A 769 2.492 12.679 0.218 1.00 0.00 C ATOM 285 CD GLN A 769 1.258 12.169 0.935 1.00 0.00 C ATOM 286 OE1 GLN A 769 0.612 11.222 0.486 1.00 0.00 O ATOM 287 NE2 GLN A 769 0.924 12.796 2.057 1.00 0.00 N ATOM 0 H GLN A 769 4.505 11.119 -0.626 1.00 0.00 H new ATOM 0 HA GLN A 769 4.960 13.829 -0.231 1.00 0.00 H new ATOM 0 HB2 GLN A 769 3.781 11.742 1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 769 3.618 13.474 1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 769 2.304 13.689 -0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 769 2.683 12.056 -0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 769 1.488 13.577 2.392 1.00 0.00 H new ATOM 0 HE22 GLN A 769 0.103 12.497 2.583 1.00 0.00 H new ATOM 296 N SER A 770 6.261 12.105 2.273 1.00 0.00 N ATOM 297 CA SER A 770 7.321 12.115 3.274 1.00 0.00 C ATOM 298 C SER A 770 7.987 10.746 3.374 1.00 0.00 C ATOM 299 O SER A 770 7.662 9.829 2.619 1.00 0.00 O ATOM 300 CB SER A 770 6.760 12.522 4.638 1.00 0.00 C ATOM 301 OG SER A 770 5.793 13.549 4.506 1.00 0.00 O ATOM 0 H SER A 770 5.594 11.340 2.373 1.00 0.00 H new ATOM 0 HA SER A 770 8.071 12.843 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 770 6.311 11.655 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 770 7.571 12.863 5.281 1.00 0.00 H new ATOM 0 HG SER A 770 5.449 13.790 5.391 1.00 0.00 H new ATOM 307 N SER A 771 8.921 10.616 4.310 1.00 0.00 N ATOM 308 CA SER A 771 9.637 9.360 4.507 1.00 0.00 C ATOM 309 C SER A 771 8.815 8.394 5.355 1.00 0.00 C ATOM 310 O SER A 771 9.184 8.074 6.485 1.00 0.00 O ATOM 311 CB SER A 771 10.989 9.619 5.175 1.00 0.00 C ATOM 312 OG SER A 771 10.899 10.672 6.119 1.00 0.00 O ATOM 0 H SER A 771 9.200 11.365 4.944 1.00 0.00 H new ATOM 0 HA SER A 771 9.803 8.907 3.529 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.333 8.711 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.731 9.869 4.416 1.00 0.00 H new ATOM 0 HG SER A 771 11.776 10.816 6.533 1.00 0.00 H new ATOM 318 N CYS A 772 7.700 7.932 4.800 1.00 0.00 N ATOM 319 CA CYS A 772 6.825 7.002 5.504 1.00 0.00 C ATOM 320 C CYS A 772 7.335 5.570 5.375 1.00 0.00 C ATOM 321 O CYS A 772 7.070 4.726 6.231 1.00 0.00 O ATOM 322 CB CYS A 772 5.399 7.099 4.958 1.00 0.00 C ATOM 323 SG CYS A 772 4.382 8.355 5.768 1.00 0.00 S ATOM 0 H CYS A 772 7.381 8.186 3.865 1.00 0.00 H new ATOM 0 HA CYS A 772 6.822 7.273 6.560 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.444 7.316 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 772 4.914 6.129 5.066 1.00 0.00 H new ATOM 0 HG CYS A 772 3.196 8.362 5.236 1.00 0.00 H new ATOM 329 N LEU A 773 8.068 5.304 4.299 1.00 0.00 N ATOM 330 CA LEU A 773 8.615 3.974 4.056 1.00 0.00 C ATOM 331 C LEU A 773 9.384 3.471 5.274 1.00 0.00 C ATOM 332 O LEU A 773 9.431 2.270 5.538 1.00 0.00 O ATOM 333 CB LEU A 773 9.532 3.994 2.832 1.00 0.00 C ATOM 334 CG LEU A 773 10.321 2.712 2.563 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.388 1.591 2.131 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.390 2.955 1.508 1.00 0.00 C ATOM 0 H LEU A 773 8.297 5.992 3.581 1.00 0.00 H new ATOM 0 HA LEU A 773 7.784 3.295 3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.927 4.215 1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.240 4.815 2.947 1.00 0.00 H new ATOM 0 HG LEU A 773 10.813 2.411 3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.968 0.687 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.660 1.399 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.867 1.883 1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.941 2.032 1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.919 3.281 0.581 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.077 3.726 1.857 1.00 0.00 H new ATOM 348 N SER A 774 9.985 4.399 6.012 1.00 0.00 N ATOM 349 CA SER A 774 10.753 4.049 7.201 1.00 0.00 C ATOM 350 C SER A 774 9.894 3.273 8.195 1.00 0.00 C ATOM 351 O SER A 774 10.086 2.073 8.392 1.00 0.00 O ATOM 352 CB SER A 774 11.307 5.312 7.865 1.00 0.00 C ATOM 353 OG SER A 774 12.042 6.094 6.940 1.00 0.00 O ATOM 0 H SER A 774 9.955 5.398 5.808 1.00 0.00 H new ATOM 0 HA SER A 774 11.584 3.414 6.893 1.00 0.00 H new ATOM 0 HB2 SER A 774 10.486 5.902 8.273 1.00 0.00 H new ATOM 0 HB3 SER A 774 11.948 5.035 8.702 1.00 0.00 H new ATOM 0 HG SER A 774 12.384 6.896 7.388 1.00 0.00 H new ATOM 359 N ILE A 775 8.948 3.967 8.818 1.00 0.00 N ATOM 360 CA ILE A 775 8.059 3.344 9.790 1.00 0.00 C ATOM 361 C ILE A 775 7.320 2.159 9.178 1.00 0.00 C ATOM 362 O ILE A 775 6.992 1.193 9.870 1.00 0.00 O ATOM 363 CB ILE A 775 7.029 4.350 10.337 1.00 0.00 C ATOM 364 CG1 ILE A 775 7.740 5.538 10.988 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.102 3.670 11.334 1.00 0.00 C ATOM 366 CD1 ILE A 775 6.842 6.737 11.199 1.00 0.00 C ATOM 0 H ILE A 775 8.777 4.961 8.667 1.00 0.00 H new ATOM 0 HA ILE A 775 8.685 2.994 10.611 1.00 0.00 H new ATOM 0 HB ILE A 775 6.429 4.720 9.506 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.147 5.225 11.950 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.585 5.832 10.365 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.380 4.394 11.712 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.574 2.854 10.841 1.00 0.00 H new ATOM 0 HG23 ILE A 775 6.687 3.275 12.164 1.00 0.00 H new ATOM 0 HD11 ILE A 775 7.412 7.541 11.664 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.455 7.075 10.238 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.011 6.459 11.847 1.00 0.00 H new ATOM 378 N HIS A 776 7.061 2.237 7.877 1.00 0.00 N ATOM 379 CA HIS A 776 6.362 1.169 7.171 1.00 0.00 C ATOM 380 C HIS A 776 7.158 -0.132 7.228 1.00 0.00 C ATOM 381 O HIS A 776 6.626 -1.181 7.591 1.00 0.00 O ATOM 382 CB HIS A 776 6.118 1.567 5.715 1.00 0.00 C ATOM 383 CG HIS A 776 5.462 0.493 4.902 1.00 0.00 C ATOM 384 ND1 HIS A 776 4.232 -0.045 5.218 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.872 -0.143 3.780 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.914 -0.966 4.326 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.893 -1.045 3.442 1.00 0.00 N ATOM 0 H HIS A 776 7.325 3.028 7.290 1.00 0.00 H new ATOM 0 HA HIS A 776 5.402 1.009 7.663 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.495 2.461 5.691 1.00 0.00 H new ATOM 0 HB3 HIS A 776 7.070 1.830 5.254 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.797 0.027 3.249 1.00 0.00 H new ATOM 0 HE1 HIS A 776 3.008 -1.554 4.320 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.918 -1.674 2.639 1.00 0.00 H new ATOM 395 N ARG A 777 8.435 -0.055 6.868 1.00 0.00 N ATOM 396 CA ARG A 777 9.303 -1.226 6.877 1.00 0.00 C ATOM 397 C ARG A 777 9.330 -1.872 8.259 1.00 0.00 C ATOM 398 O ARG A 777 9.549 -3.077 8.387 1.00 0.00 O ATOM 399 CB ARG A 777 10.722 -0.839 6.455 1.00 0.00 C ATOM 400 CG ARG A 777 10.872 -0.611 4.960 1.00 0.00 C ATOM 401 CD ARG A 777 12.331 -0.645 4.535 1.00 0.00 C ATOM 402 NE ARG A 777 12.797 0.660 4.072 1.00 0.00 N ATOM 403 CZ ARG A 777 13.179 1.636 4.889 1.00 0.00 C ATOM 404 NH1 ARG A 777 13.152 1.454 6.202 1.00 0.00 N ATOM 405 NH2 ARG A 777 13.591 2.795 4.393 1.00 0.00 N ATOM 0 H ARG A 777 8.891 0.806 6.567 1.00 0.00 H new ATOM 0 HA ARG A 777 8.904 -1.948 6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 777 11.014 0.068 6.983 1.00 0.00 H new ATOM 0 HB3 ARG A 777 11.411 -1.625 6.765 1.00 0.00 H new ATOM 0 HG2 ARG A 777 10.316 -1.375 4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 777 10.436 0.352 4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 777 12.945 -0.973 5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.460 -1.379 3.740 1.00 0.00 H new ATOM 0 HE ARG A 777 12.831 0.831 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 777 12.838 0.563 6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 777 13.446 2.205 6.827 1.00 0.00 H new ATOM 0 HH21 ARG A 777 13.615 2.938 3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 777 13.884 3.543 5.021 1.00 0.00 H new ATOM 419 N ARG A 778 9.107 -1.063 9.289 1.00 0.00 N ATOM 420 CA ARG A 778 9.108 -1.555 10.661 1.00 0.00 C ATOM 421 C ARG A 778 7.842 -2.355 10.953 1.00 0.00 C ATOM 422 O ARG A 778 7.865 -3.317 11.721 1.00 0.00 O ATOM 423 CB ARG A 778 9.224 -0.389 11.644 1.00 0.00 C ATOM 424 CG ARG A 778 10.314 0.607 11.281 1.00 0.00 C ATOM 425 CD ARG A 778 10.869 1.300 12.516 1.00 0.00 C ATOM 426 NE ARG A 778 12.255 1.721 12.331 1.00 0.00 N ATOM 427 CZ ARG A 778 12.611 2.789 11.627 1.00 0.00 C ATOM 428 NH1 ARG A 778 11.688 3.541 11.044 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.894 3.107 11.505 1.00 0.00 N ATOM 0 H ARG A 778 8.923 -0.064 9.199 1.00 0.00 H new ATOM 0 HA ARG A 778 9.969 -2.212 10.783 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.268 0.132 11.691 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.421 -0.783 12.641 1.00 0.00 H new ATOM 0 HG2 ARG A 778 11.120 0.092 10.758 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.913 1.352 10.593 1.00 0.00 H new ATOM 0 HD2 ARG A 778 10.254 2.169 12.751 1.00 0.00 H new ATOM 0 HD3 ARG A 778 10.806 0.625 13.370 1.00 0.00 H new ATOM 0 HE ARG A 778 12.990 1.164 12.767 1.00 0.00 H new ATOM 0 HH11 ARG A 778 10.701 3.300 11.136 1.00 0.00 H new ATOM 0 HH12 ARG A 778 11.965 4.361 10.504 1.00 0.00 H new ATOM 0 HH21 ARG A 778 14.607 2.531 11.952 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.167 3.928 10.964 1.00 0.00 H new ATOM 443 N VAL A 779 6.737 -1.951 10.334 1.00 0.00 N ATOM 444 CA VAL A 779 5.461 -2.629 10.526 1.00 0.00 C ATOM 445 C VAL A 779 5.008 -3.320 9.245 1.00 0.00 C ATOM 446 O VAL A 779 3.816 -3.362 8.937 1.00 0.00 O ATOM 447 CB VAL A 779 4.365 -1.647 10.981 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.740 -1.007 12.309 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.126 -0.586 9.918 1.00 0.00 C ATOM 0 H VAL A 779 6.700 -1.157 9.695 1.00 0.00 H new ATOM 0 HA VAL A 779 5.614 -3.376 11.305 1.00 0.00 H new ATOM 0 HB VAL A 779 3.438 -2.203 11.121 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.954 -0.316 12.615 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.857 -1.782 13.066 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.678 -0.463 12.199 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.349 0.099 10.256 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.048 -0.031 9.744 1.00 0.00 H new ATOM 0 HG23 VAL A 779 3.810 -1.064 8.991 1.00 0.00 H new ATOM 459 N HIS A 780 5.966 -3.863 8.501 1.00 0.00 N ATOM 460 CA HIS A 780 5.666 -4.554 7.252 1.00 0.00 C ATOM 461 C HIS A 780 5.601 -6.063 7.468 1.00 0.00 C ATOM 462 O HIS A 780 4.913 -6.777 6.739 1.00 0.00 O ATOM 463 CB HIS A 780 6.720 -4.223 6.195 1.00 0.00 C ATOM 464 CG HIS A 780 6.218 -4.347 4.789 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.076 -5.046 4.457 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.708 -3.854 3.628 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.887 -4.979 3.151 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.863 -4.261 2.624 1.00 0.00 N ATOM 0 H HIS A 780 6.957 -3.838 8.741 1.00 0.00 H new ATOM 0 HA HIS A 780 4.692 -4.213 6.902 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.077 -3.206 6.356 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.575 -4.886 6.327 1.00 0.00 H new ATOM 0 HD1 HIS A 780 4.472 -5.537 5.116 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.598 -3.253 3.512 1.00 0.00 H new ATOM 0 HE1 HIS A 780 4.073 -5.434 2.607 1.00 0.00 H new