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 168:sc= 0.583 USER MOD Set 1.2: A 763 CYS SG : rot -47:sc= 0.321 USER MOD Set 1.3: A 776 HIS : no HE2:sc= 0.14 K(o=0.43,f=-1.4) USER MOD Set 1.4: A 780 HIS : no HE2:sc= -0.618 K(o=0.43,f=-1.1) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -0.163 K(o=-0.16,f=-1.3) 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 -44:sc= 1.1 USER MOD Single : A 772 CYS SG : rot 44:sc= -0.152 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 12.094 6.817 -2.482 1.00 0.00 N ATOM 118 CA TYR A 758 11.568 5.918 -1.461 1.00 0.00 C ATOM 119 C TYR A 758 10.237 5.315 -1.900 1.00 0.00 C ATOM 120 O TYR A 758 9.180 5.921 -1.727 1.00 0.00 O ATOM 121 CB TYR A 758 11.391 6.664 -0.137 1.00 0.00 C ATOM 122 CG TYR A 758 12.612 7.451 0.282 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.825 6.817 0.517 1.00 0.00 C ATOM 124 CD2 TYR A 758 12.551 8.830 0.442 1.00 0.00 C ATOM 125 CE1 TYR A 758 14.943 7.533 0.901 1.00 0.00 C ATOM 126 CE2 TYR A 758 13.664 9.554 0.825 1.00 0.00 C ATOM 127 CZ TYR A 758 14.857 8.901 1.053 1.00 0.00 C ATOM 128 OH TYR A 758 15.968 9.618 1.434 1.00 0.00 O ATOM 0 HA TYR A 758 12.285 5.109 -1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.543 7.343 -0.223 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.146 5.946 0.645 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.896 5.746 0.398 1.00 0.00 H new ATOM 0 HD2 TYR A 758 11.618 9.344 0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 758 15.878 7.024 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 758 13.600 10.625 0.945 1.00 0.00 H new ATOM 0 HH TYR A 758 15.739 10.569 1.494 1.00 0.00 H new ATOM 138 N VAL A 759 10.298 4.116 -2.470 1.00 0.00 N ATOM 139 CA VAL A 759 9.099 3.428 -2.934 1.00 0.00 C ATOM 140 C VAL A 759 9.153 1.942 -2.596 1.00 0.00 C ATOM 141 O VAL A 759 9.933 1.189 -3.180 1.00 0.00 O ATOM 142 CB VAL A 759 8.910 3.591 -4.454 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.590 2.979 -4.897 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.983 5.060 -4.844 1.00 0.00 C ATOM 0 H VAL A 759 11.165 3.601 -2.622 1.00 0.00 H new ATOM 0 HA VAL A 759 8.253 3.885 -2.420 1.00 0.00 H new ATOM 0 HB VAL A 759 9.716 3.062 -4.962 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.474 3.104 -5.974 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.581 1.917 -4.652 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.768 3.477 -4.383 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.848 5.158 -5.921 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.198 5.613 -4.328 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.956 5.463 -4.563 1.00 0.00 H new ATOM 154 N CYS A 760 8.317 1.525 -1.651 1.00 0.00 N ATOM 155 CA CYS A 760 8.268 0.129 -1.234 1.00 0.00 C ATOM 156 C CYS A 760 8.053 -0.789 -2.434 1.00 0.00 C ATOM 157 O CYS A 760 7.373 -0.425 -3.392 1.00 0.00 O ATOM 158 CB CYS A 760 7.150 -0.081 -0.211 1.00 0.00 C ATOM 159 SG CYS A 760 7.170 -1.718 0.587 1.00 0.00 S ATOM 0 H CYS A 760 7.664 2.135 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 760 9.224 -0.121 -0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 760 7.227 0.687 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 760 6.189 0.059 -0.706 1.00 0.00 H new ATOM 0 HG CYS A 760 6.360 -1.715 1.604 1.00 0.00 H new ATOM 164 N GLN A 761 8.638 -1.981 -2.372 1.00 0.00 N ATOM 165 CA GLN A 761 8.511 -2.951 -3.453 1.00 0.00 C ATOM 166 C GLN A 761 7.789 -4.207 -2.976 1.00 0.00 C ATOM 167 O GLN A 761 7.153 -4.905 -3.764 1.00 0.00 O ATOM 168 CB GLN A 761 9.891 -3.319 -4.002 1.00 0.00 C ATOM 169 CG GLN A 761 10.432 -2.317 -5.009 1.00 0.00 C ATOM 170 CD GLN A 761 9.631 -2.293 -6.296 1.00 0.00 C ATOM 171 OE1 GLN A 761 8.836 -3.195 -6.563 1.00 0.00 O ATOM 172 NE2 GLN A 761 9.835 -1.258 -7.102 1.00 0.00 N ATOM 0 H GLN A 761 9.204 -2.298 -1.585 1.00 0.00 H new ATOM 0 HA GLN A 761 7.921 -2.495 -4.248 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.593 -3.402 -3.172 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.836 -4.301 -4.472 1.00 0.00 H new ATOM 0 HG2 GLN A 761 10.428 -1.322 -4.564 1.00 0.00 H new ATOM 0 HG3 GLN A 761 11.470 -2.560 -5.236 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.503 -0.533 -6.842 1.00 0.00 H new ATOM 0 HE22 GLN A 761 9.323 -1.188 -7.982 1.00 0.00 H new ATOM 181 N GLU A 762 7.893 -4.487 -1.680 1.00 0.00 N ATOM 182 CA GLU A 762 7.250 -5.660 -1.099 1.00 0.00 C ATOM 183 C GLU A 762 5.760 -5.683 -1.428 1.00 0.00 C ATOM 184 O GLU A 762 5.240 -6.677 -1.935 1.00 0.00 O ATOM 185 CB GLU A 762 7.450 -5.679 0.418 1.00 0.00 C ATOM 186 CG GLU A 762 8.766 -6.302 0.851 1.00 0.00 C ATOM 187 CD GLU A 762 8.741 -7.817 0.797 1.00 0.00 C ATOM 188 OE1 GLU A 762 8.194 -8.436 1.733 1.00 0.00 O ATOM 189 OE2 GLU A 762 9.268 -8.384 -0.183 1.00 0.00 O ATOM 0 H GLU A 762 8.416 -3.918 -1.014 1.00 0.00 H new ATOM 0 HA GLU A 762 7.713 -6.548 -1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 762 7.400 -4.658 0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.629 -6.229 0.877 1.00 0.00 H new ATOM 0 HG2 GLU A 762 9.567 -5.933 0.210 1.00 0.00 H new ATOM 0 HG3 GLU A 762 8.998 -5.982 1.867 1.00 0.00 H new ATOM 196 N CYS A 763 5.079 -4.580 -1.136 1.00 0.00 N ATOM 197 CA CYS A 763 3.649 -4.472 -1.398 1.00 0.00 C ATOM 198 C CYS A 763 3.381 -3.531 -2.569 1.00 0.00 C ATOM 199 O CYS A 763 2.405 -3.694 -3.299 1.00 0.00 O ATOM 200 CB CYS A 763 2.917 -3.974 -0.151 1.00 0.00 C ATOM 201 SG CYS A 763 3.456 -2.331 0.422 1.00 0.00 S ATOM 0 H CYS A 763 5.495 -3.748 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 763 3.276 -5.463 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.848 -3.941 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.063 -4.694 0.654 1.00 0.00 H new ATOM 0 HG CYS A 763 4.755 -2.284 0.445 1.00 0.00 H new ATOM 206 N GLY A 764 4.256 -2.544 -2.740 1.00 0.00 N ATOM 207 CA GLY A 764 4.096 -1.591 -3.823 1.00 0.00 C ATOM 208 C GLY A 764 3.257 -0.394 -3.423 1.00 0.00 C ATOM 209 O GLY A 764 2.231 -0.110 -4.043 1.00 0.00 O ATOM 0 H GLY A 764 5.072 -2.388 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 764 5.078 -1.249 -4.150 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.631 -2.088 -4.675 1.00 0.00 H new ATOM 213 N LYS A 765 3.690 0.310 -2.383 1.00 0.00 N ATOM 214 CA LYS A 765 2.972 1.483 -1.899 1.00 0.00 C ATOM 215 C LYS A 765 3.883 2.705 -1.871 1.00 0.00 C ATOM 216 O LYS A 765 5.014 2.637 -1.389 1.00 0.00 O ATOM 217 CB LYS A 765 2.409 1.220 -0.501 1.00 0.00 C ATOM 218 CG LYS A 765 1.017 0.612 -0.510 1.00 0.00 C ATOM 219 CD LYS A 765 0.283 0.878 0.794 1.00 0.00 C ATOM 220 CE LYS A 765 -1.214 0.654 0.647 1.00 0.00 C ATOM 221 NZ LYS A 765 -1.585 -0.772 0.863 1.00 0.00 N ATOM 0 H LYS A 765 4.536 0.088 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 765 2.148 1.683 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 765 3.084 0.552 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.383 2.158 0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 765 0.445 1.024 -1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.090 -0.463 -0.675 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.675 0.224 1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.469 1.903 1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -1.747 1.280 1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -1.532 0.965 -0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -2.613 -0.883 0.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -1.096 -1.368 0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -1.305 -1.062 1.822 1.00 0.00 H new ATOM 235 N ALA A 766 3.384 3.823 -2.389 1.00 0.00 N ATOM 236 CA ALA A 766 4.152 5.061 -2.419 1.00 0.00 C ATOM 237 C ALA A 766 3.795 5.958 -1.238 1.00 0.00 C ATOM 238 O ALA A 766 2.869 5.665 -0.482 1.00 0.00 O ATOM 239 CB ALA A 766 3.919 5.795 -3.731 1.00 0.00 C ATOM 0 H ALA A 766 2.451 3.896 -2.794 1.00 0.00 H new ATOM 0 HA ALA A 766 5.209 4.806 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 766 4.499 6.718 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 766 4.231 5.163 -4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 766 2.860 6.031 -3.833 1.00 0.00 H new ATOM 245 N PHE A 767 4.535 7.051 -1.086 1.00 0.00 N ATOM 246 CA PHE A 767 4.297 7.989 0.004 1.00 0.00 C ATOM 247 C PHE A 767 4.512 9.427 -0.460 1.00 0.00 C ATOM 248 O PHE A 767 5.542 9.754 -1.052 1.00 0.00 O ATOM 249 CB PHE A 767 5.221 7.679 1.183 1.00 0.00 C ATOM 250 CG PHE A 767 4.963 6.339 1.810 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.730 6.048 2.372 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.953 5.370 1.838 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.490 4.816 2.950 1.00 0.00 C ATOM 254 CE2 PHE A 767 5.718 4.135 2.415 1.00 0.00 C ATOM 255 CZ PHE A 767 4.485 3.858 2.970 1.00 0.00 C ATOM 0 H PHE A 767 5.304 7.309 -1.704 1.00 0.00 H new ATOM 0 HA PHE A 767 3.261 7.879 0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.256 7.719 0.844 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.103 8.454 1.940 1.00 0.00 H new ATOM 0 HD1 PHE A 767 2.948 6.793 2.358 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.919 5.581 1.404 1.00 0.00 H new ATOM 0 HE1 PHE A 767 2.525 4.602 3.386 1.00 0.00 H new ATOM 0 HE2 PHE A 767 6.498 3.388 2.431 1.00 0.00 H new ATOM 0 HZ PHE A 767 4.298 2.894 3.419 1.00 0.00 H new ATOM 265 N THR A 768 3.532 10.283 -0.188 1.00 0.00 N ATOM 266 CA THR A 768 3.612 11.685 -0.578 1.00 0.00 C ATOM 267 C THR A 768 4.714 12.408 0.189 1.00 0.00 C ATOM 268 O THR A 768 5.327 13.343 -0.324 1.00 0.00 O ATOM 269 CB THR A 768 2.275 12.412 -0.339 1.00 0.00 C ATOM 270 OG1 THR A 768 2.348 13.750 -0.842 1.00 0.00 O ATOM 271 CG2 THR A 768 1.931 12.439 1.143 1.00 0.00 C ATOM 0 H THR A 768 2.673 10.030 0.301 1.00 0.00 H new ATOM 0 HA THR A 768 3.842 11.703 -1.643 1.00 0.00 H new ATOM 0 HB THR A 768 1.492 11.869 -0.867 1.00 0.00 H new ATOM 0 HG1 THR A 768 1.494 14.205 -0.688 1.00 0.00 H new ATOM 0 HG21 THR A 768 0.983 12.957 1.287 1.00 0.00 H new ATOM 0 HG22 THR A 768 1.847 11.418 1.516 1.00 0.00 H new ATOM 0 HG23 THR A 768 2.717 12.961 1.689 1.00 0.00 H new ATOM 279 N GLN A 769 4.959 11.967 1.418 1.00 0.00 N ATOM 280 CA GLN A 769 5.988 12.573 2.255 1.00 0.00 C ATOM 281 C GLN A 769 7.271 11.749 2.222 1.00 0.00 C ATOM 282 O GLN A 769 7.335 10.707 1.570 1.00 0.00 O ATOM 283 CB GLN A 769 5.491 12.707 3.695 1.00 0.00 C ATOM 284 CG GLN A 769 4.680 13.968 3.944 1.00 0.00 C ATOM 285 CD GLN A 769 4.659 14.370 5.406 1.00 0.00 C ATOM 286 OE1 GLN A 769 5.433 15.224 5.837 1.00 0.00 O ATOM 287 NE2 GLN A 769 3.770 13.754 6.177 1.00 0.00 N ATOM 0 H GLN A 769 4.460 11.193 1.856 1.00 0.00 H new ATOM 0 HA GLN A 769 6.204 13.565 1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 769 4.881 11.838 3.942 1.00 0.00 H new ATOM 0 HB3 GLN A 769 6.348 12.697 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 769 5.094 14.784 3.353 1.00 0.00 H new ATOM 0 HG3 GLN A 769 3.658 13.812 3.599 1.00 0.00 H new ATOM 0 HE21 GLN A 769 3.148 13.052 5.777 1.00 0.00 H new ATOM 0 HE22 GLN A 769 3.710 13.983 7.169 1.00 0.00 H new ATOM 296 N SER A 770 8.292 12.224 2.930 1.00 0.00 N ATOM 297 CA SER A 770 9.575 11.533 2.978 1.00 0.00 C ATOM 298 C SER A 770 9.762 10.828 4.318 1.00 0.00 C ATOM 299 O SER A 770 9.010 11.060 5.265 1.00 0.00 O ATOM 300 CB SER A 770 10.719 12.522 2.745 1.00 0.00 C ATOM 301 OG SER A 770 10.654 13.078 1.443 1.00 0.00 O ATOM 0 H SER A 770 8.255 13.084 3.478 1.00 0.00 H new ATOM 0 HA SER A 770 9.586 10.782 2.188 1.00 0.00 H new ATOM 0 HB2 SER A 770 10.672 13.319 3.487 1.00 0.00 H new ATOM 0 HB3 SER A 770 11.675 12.016 2.881 1.00 0.00 H new ATOM 0 HG SER A 770 11.394 13.708 1.319 1.00 0.00 H new ATOM 307 N SER A 771 10.771 9.966 4.390 1.00 0.00 N ATOM 308 CA SER A 771 11.057 9.223 5.612 1.00 0.00 C ATOM 309 C SER A 771 9.827 8.450 6.078 1.00 0.00 C ATOM 310 O SER A 771 9.655 8.194 7.270 1.00 0.00 O ATOM 311 CB SER A 771 11.522 10.176 6.716 1.00 0.00 C ATOM 312 OG SER A 771 10.418 10.709 7.428 1.00 0.00 O ATOM 0 H SER A 771 11.404 9.765 3.616 1.00 0.00 H new ATOM 0 HA SER A 771 11.853 8.510 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 771 12.181 9.647 7.404 1.00 0.00 H new ATOM 0 HB3 SER A 771 12.103 10.988 6.279 1.00 0.00 H new ATOM 0 HG SER A 771 9.722 10.983 6.795 1.00 0.00 H new ATOM 318 N CYS A 772 8.974 8.080 5.128 1.00 0.00 N ATOM 319 CA CYS A 772 7.759 7.336 5.439 1.00 0.00 C ATOM 320 C CYS A 772 7.992 5.835 5.310 1.00 0.00 C ATOM 321 O CYS A 772 7.561 5.053 6.159 1.00 0.00 O ATOM 322 CB CYS A 772 6.620 7.769 4.514 1.00 0.00 C ATOM 323 SG CYS A 772 5.951 9.407 4.884 1.00 0.00 S ATOM 0 H CYS A 772 9.102 8.283 4.137 1.00 0.00 H new ATOM 0 HA CYS A 772 7.483 7.555 6.471 1.00 0.00 H new ATOM 0 HB2 CYS A 772 6.978 7.759 3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 772 5.815 7.037 4.579 1.00 0.00 H new ATOM 0 HG CYS A 772 6.929 10.237 5.098 1.00 0.00 H new ATOM 329 N LEU A 773 8.676 5.437 4.243 1.00 0.00 N ATOM 330 CA LEU A 773 8.966 4.028 4.001 1.00 0.00 C ATOM 331 C LEU A 773 9.714 3.416 5.180 1.00 0.00 C ATOM 332 O LEU A 773 9.625 2.213 5.428 1.00 0.00 O ATOM 333 CB LEU A 773 9.789 3.869 2.722 1.00 0.00 C ATOM 334 CG LEU A 773 10.426 2.497 2.500 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.355 1.428 2.349 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.334 2.521 1.279 1.00 0.00 C ATOM 0 H LEU A 773 9.040 6.070 3.531 1.00 0.00 H new ATOM 0 HA LEU A 773 8.018 3.502 3.884 1.00 0.00 H new ATOM 0 HB2 LEU A 773 9.146 4.091 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.581 4.618 2.728 1.00 0.00 H new ATOM 0 HG LEU A 773 11.031 2.254 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.828 0.459 2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.746 1.393 3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.722 1.666 1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.779 1.536 1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.751 2.787 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.124 3.257 1.427 1.00 0.00 H new ATOM 348 N SER A 774 10.450 4.252 5.906 1.00 0.00 N ATOM 349 CA SER A 774 11.215 3.793 7.059 1.00 0.00 C ATOM 350 C SER A 774 10.305 3.122 8.083 1.00 0.00 C ATOM 351 O SER A 774 10.453 1.936 8.379 1.00 0.00 O ATOM 352 CB SER A 774 11.954 4.965 7.707 1.00 0.00 C ATOM 353 OG SER A 774 12.727 5.671 6.753 1.00 0.00 O ATOM 0 H SER A 774 10.532 5.251 5.716 1.00 0.00 H new ATOM 0 HA SER A 774 11.944 3.061 6.712 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.235 5.641 8.169 1.00 0.00 H new ATOM 0 HB3 SER A 774 12.601 4.596 8.502 1.00 0.00 H new ATOM 0 HG SER A 774 13.188 6.416 7.192 1.00 0.00 H new ATOM 359 N ILE A 775 9.363 3.890 8.621 1.00 0.00 N ATOM 360 CA ILE A 775 8.428 3.370 9.611 1.00 0.00 C ATOM 361 C ILE A 775 7.557 2.268 9.019 1.00 0.00 C ATOM 362 O ILE A 775 7.107 1.368 9.730 1.00 0.00 O ATOM 363 CB ILE A 775 7.520 4.484 10.167 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.365 5.599 10.787 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.550 3.914 11.191 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.550 6.784 11.256 1.00 0.00 C ATOM 0 H ILE A 775 9.227 4.874 8.388 1.00 0.00 H new ATOM 0 HA ILE A 775 9.026 2.959 10.425 1.00 0.00 H new ATOM 0 HB ILE A 775 6.943 4.907 9.345 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.923 5.194 11.632 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.098 5.939 10.055 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.915 4.713 11.575 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.929 3.152 10.719 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.109 3.468 12.013 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.213 7.535 11.684 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.013 7.214 10.410 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.835 6.458 12.012 1.00 0.00 H new ATOM 378 N HIS A 776 7.324 2.342 7.713 1.00 0.00 N ATOM 379 CA HIS A 776 6.509 1.348 7.024 1.00 0.00 C ATOM 380 C HIS A 776 7.129 -0.041 7.143 1.00 0.00 C ATOM 381 O HIS A 776 6.451 -1.005 7.500 1.00 0.00 O ATOM 382 CB HIS A 776 6.348 1.722 5.550 1.00 0.00 C ATOM 383 CG HIS A 776 5.668 0.666 4.734 1.00 0.00 C ATOM 384 ND1 HIS A 776 4.379 0.242 4.976 1.00 0.00 N ATOM 385 CD2 HIS A 776 6.106 -0.052 3.674 1.00 0.00 C ATOM 386 CE1 HIS A 776 4.053 -0.692 4.101 1.00 0.00 C ATOM 387 NE2 HIS A 776 5.084 -0.889 3.299 1.00 0.00 N ATOM 0 H HIS A 776 7.688 3.080 7.110 1.00 0.00 H new ATOM 0 HA HIS A 776 5.527 1.330 7.496 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.777 2.648 5.479 1.00 0.00 H new ATOM 0 HB3 HIS A 776 7.332 1.921 5.125 1.00 0.00 H new ATOM 0 HD1 HIS A 776 3.772 0.595 5.716 1.00 0.00 H new ATOM 0 HD2 HIS A 776 7.078 0.020 3.209 1.00 0.00 H new ATOM 0 HE1 HIS A 776 3.105 -1.207 4.050 1.00 0.00 H new ATOM 395 N ARG A 777 8.420 -0.136 6.843 1.00 0.00 N ATOM 396 CA ARG A 777 9.130 -1.407 6.915 1.00 0.00 C ATOM 397 C ARG A 777 9.028 -2.008 8.314 1.00 0.00 C ATOM 398 O ARG A 777 9.092 -3.225 8.483 1.00 0.00 O ATOM 399 CB ARG A 777 10.600 -1.216 6.535 1.00 0.00 C ATOM 400 CG ARG A 777 10.808 -0.825 5.081 1.00 0.00 C ATOM 401 CD ARG A 777 12.073 0.000 4.902 1.00 0.00 C ATOM 402 NE ARG A 777 12.599 -0.093 3.543 1.00 0.00 N ATOM 403 CZ ARG A 777 13.827 0.280 3.203 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.653 0.768 4.119 1.00 0.00 N ATOM 405 NH2 ARG A 777 14.233 0.164 1.945 1.00 0.00 N ATOM 0 H ARG A 777 8.996 0.652 6.548 1.00 0.00 H new ATOM 0 HA ARG A 777 8.666 -2.095 6.208 1.00 0.00 H new ATOM 0 HB2 ARG A 777 11.035 -0.448 7.175 1.00 0.00 H new ATOM 0 HB3 ARG A 777 11.141 -2.141 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 777 10.868 -1.723 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.948 -0.255 4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.862 1.043 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.831 -0.340 5.608 1.00 0.00 H new ATOM 0 HE ARG A 777 11.989 -0.465 2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 777 14.345 0.857 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 777 15.596 1.054 3.855 1.00 0.00 H new ATOM 0 HH21 ARG A 777 13.601 -0.212 1.238 1.00 0.00 H new ATOM 0 HH22 ARG A 777 15.177 0.451 1.685 1.00 0.00 H new ATOM 419 N ARG A 778 8.870 -1.145 9.312 1.00 0.00 N ATOM 420 CA ARG A 778 8.761 -1.591 10.696 1.00 0.00 C ATOM 421 C ARG A 778 7.497 -2.420 10.903 1.00 0.00 C ATOM 422 O ARG A 778 7.512 -3.429 11.608 1.00 0.00 O ATOM 423 CB ARG A 778 8.756 -0.389 11.642 1.00 0.00 C ATOM 424 CG ARG A 778 9.870 0.608 11.368 1.00 0.00 C ATOM 425 CD ARG A 778 11.240 -0.037 11.505 1.00 0.00 C ATOM 426 NE ARG A 778 11.684 -0.651 10.257 1.00 0.00 N ATOM 427 CZ ARG A 778 12.709 -1.492 10.175 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.391 -1.818 11.264 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.052 -2.011 9.003 1.00 0.00 N ATOM 0 H ARG A 778 8.815 -0.134 9.188 1.00 0.00 H new ATOM 0 HA ARG A 778 9.625 -2.217 10.919 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.796 0.121 11.562 1.00 0.00 H new ATOM 0 HB3 ARG A 778 8.843 -0.745 12.668 1.00 0.00 H new ATOM 0 HG2 ARG A 778 9.757 1.015 10.363 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.790 1.445 12.062 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.965 0.715 11.817 1.00 0.00 H new ATOM 0 HD3 ARG A 778 11.208 -0.793 12.289 1.00 0.00 H new ATOM 0 HE ARG A 778 11.179 -0.422 9.401 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.129 -1.423 12.167 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.178 -2.464 11.199 1.00 0.00 H new ATOM 0 HH21 ARG A 778 12.528 -1.764 8.163 1.00 0.00 H new ATOM 0 HH22 ARG A 778 13.839 -2.657 8.942 1.00 0.00 H new ATOM 443 N VAL A 779 6.404 -1.987 10.283 1.00 0.00 N ATOM 444 CA VAL A 779 5.131 -2.690 10.398 1.00 0.00 C ATOM 445 C VAL A 779 4.780 -3.406 9.099 1.00 0.00 C ATOM 446 O VAL A 779 3.614 -3.464 8.705 1.00 0.00 O ATOM 447 CB VAL A 779 3.988 -1.724 10.765 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.273 -1.038 12.092 1.00 0.00 C ATOM 449 CG2 VAL A 779 3.782 -0.699 9.659 1.00 0.00 C ATOM 0 H VAL A 779 6.374 -1.153 9.696 1.00 0.00 H new ATOM 0 HA VAL A 779 5.245 -3.425 11.195 1.00 0.00 H new ATOM 0 HB VAL A 779 3.069 -2.300 10.872 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.455 -0.360 12.334 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.367 -1.789 12.877 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.202 -0.473 12.017 1.00 0.00 H new ATOM 0 HG21 VAL A 779 2.971 -0.025 9.934 1.00 0.00 H new ATOM 0 HG22 VAL A 779 4.699 -0.126 9.519 1.00 0.00 H new ATOM 0 HG23 VAL A 779 3.529 -1.211 8.731 1.00 0.00 H new ATOM 459 N HIS A 780 5.795 -3.953 8.438 1.00 0.00 N ATOM 460 CA HIS A 780 5.593 -4.668 7.183 1.00 0.00 C ATOM 461 C HIS A 780 5.698 -6.175 7.393 1.00 0.00 C ATOM 462 O HIS A 780 6.399 -6.869 6.655 1.00 0.00 O ATOM 463 CB HIS A 780 6.617 -4.213 6.142 1.00 0.00 C ATOM 464 CG HIS A 780 6.118 -4.299 4.733 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.061 -5.101 4.356 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.535 -3.676 3.606 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.852 -4.969 3.059 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.732 -4.109 2.580 1.00 0.00 N ATOM 0 H HIS A 780 6.765 -3.915 8.750 1.00 0.00 H new ATOM 0 HA HIS A 780 4.591 -4.439 6.820 1.00 0.00 H new ATOM 0 HB2 HIS A 780 6.906 -3.184 6.354 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.516 -4.822 6.238 1.00 0.00 H new ATOM 0 HD1 HIS A 780 4.525 -5.702 4.982 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.348 -2.970 3.528 1.00 0.00 H new ATOM 0 HE1 HIS A 780 4.090 -5.478 2.487 1.00 0.00 H new