USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 15 CYS SG : rot -152:sc= -0.485 USER MOD Set 1.2: A 18 CYS SG : rot -172:sc= -1.8 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.73! C(o=-11!,f=-14!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.6 K(o=-11,f=-13!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -4.84! K(o=-11!,f=-13) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= 0.0208 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.611 X(o=-0.61,f=-0.44) USER MOD Single : A 33 LYS NZ :NH3+ 156:sc= -0.0904 (180deg=-0.549) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.170 11.685 -4.170 1.00 0.00 N ATOM 139 CA PHE A 13 3.834 10.397 -4.334 1.00 0.00 C ATOM 140 C PHE A 13 3.265 9.365 -3.364 1.00 0.00 C ATOM 141 O PHE A 13 3.285 9.561 -2.149 1.00 0.00 O ATOM 142 CB PHE A 13 5.341 10.545 -4.113 1.00 0.00 C ATOM 143 CG PHE A 13 6.042 11.268 -5.227 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.215 10.665 -6.462 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.528 12.552 -5.039 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.861 11.328 -7.488 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.174 13.221 -6.062 1.00 0.00 C ATOM 148 CZ PHE A 13 7.340 12.608 -7.288 1.00 0.00 C ATOM 0 HA PHE A 13 3.655 10.050 -5.352 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.512 11.080 -3.179 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.782 9.555 -3.999 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.841 9.665 -6.625 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.401 13.036 -4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.991 10.846 -8.446 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.548 14.221 -5.902 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.844 13.128 -8.089 1.00 0.00 H new ATOM 158 N LYS A 14 2.758 8.266 -3.911 1.00 0.00 N ATOM 159 CA LYS A 14 2.184 7.201 -3.097 1.00 0.00 C ATOM 160 C LYS A 14 2.730 5.840 -3.517 1.00 0.00 C ATOM 161 O LYS A 14 2.819 5.536 -4.707 1.00 0.00 O ATOM 162 CB LYS A 14 0.658 7.208 -3.214 1.00 0.00 C ATOM 163 CG LYS A 14 0.025 8.536 -2.834 1.00 0.00 C ATOM 164 CD LYS A 14 -1.468 8.392 -2.591 1.00 0.00 C ATOM 165 CE LYS A 14 -1.768 8.063 -1.137 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.166 7.585 -0.953 1.00 0.00 N ATOM 0 H LYS A 14 2.733 8.089 -4.915 1.00 0.00 H new ATOM 0 HA LYS A 14 2.464 7.380 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.379 6.962 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.249 6.424 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.505 8.925 -1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.197 9.263 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.973 9.317 -2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.868 7.607 -3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.074 7.299 -0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.603 8.948 -0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.330 7.371 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.829 8.324 -1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.316 6.725 -1.519 1.00 0.00 H new ATOM 180 N CYS A 15 3.093 5.024 -2.534 1.00 0.00 N ATOM 181 CA CYS A 15 3.630 3.695 -2.801 1.00 0.00 C ATOM 182 C CYS A 15 2.598 2.825 -3.513 1.00 0.00 C ATOM 183 O CYS A 15 1.477 2.655 -3.034 1.00 0.00 O ATOM 184 CB CYS A 15 4.063 3.026 -1.495 1.00 0.00 C ATOM 185 SG CYS A 15 5.018 1.491 -1.727 1.00 0.00 S ATOM 0 H CYS A 15 3.025 5.260 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 15 4.498 3.804 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.663 3.731 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.176 2.803 -0.902 1.00 0.00 H new ATOM 0 HG CYS A 15 4.840 0.710 -0.703 1.00 0.00 H new ATOM 190 N VAL A 16 2.985 2.276 -4.660 1.00 0.00 N ATOM 191 CA VAL A 16 2.096 1.423 -5.438 1.00 0.00 C ATOM 192 C VAL A 16 2.001 0.028 -4.830 1.00 0.00 C ATOM 193 O VAL A 16 1.429 -0.882 -5.428 1.00 0.00 O ATOM 194 CB VAL A 16 2.568 1.304 -6.899 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.794 0.407 -6.992 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.446 0.778 -7.781 1.00 0.00 C ATOM 0 H VAL A 16 3.909 2.407 -5.071 1.00 0.00 H new ATOM 0 HA VAL A 16 1.112 1.892 -5.420 1.00 0.00 H new ATOM 0 HB VAL A 16 2.844 2.297 -7.255 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.114 0.334 -8.032 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.601 0.830 -6.393 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.547 -0.587 -6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.798 0.701 -8.810 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.137 -0.206 -7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.598 1.462 -7.738 1.00 0.00 H new ATOM 206 N GLU A 17 2.567 -0.131 -3.638 1.00 0.00 N ATOM 207 CA GLU A 17 2.547 -1.416 -2.949 1.00 0.00 C ATOM 208 C GLU A 17 1.651 -1.358 -1.715 1.00 0.00 C ATOM 209 O GLU A 17 0.961 -2.325 -1.389 1.00 0.00 O ATOM 210 CB GLU A 17 3.964 -1.826 -2.545 1.00 0.00 C ATOM 211 CG GLU A 17 4.944 -1.857 -3.706 1.00 0.00 C ATOM 212 CD GLU A 17 6.389 -1.908 -3.249 1.00 0.00 C ATOM 213 OE1 GLU A 17 6.799 -1.014 -2.479 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.109 -2.841 -3.661 1.00 0.00 O ATOM 0 H GLU A 17 3.045 0.613 -3.130 1.00 0.00 H new ATOM 0 HA GLU A 17 2.143 -2.160 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.332 -1.133 -1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.930 -2.813 -2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.734 -2.725 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.794 -0.974 -4.327 1.00 0.00 H new ATOM 221 N CYS A 18 1.667 -0.218 -1.033 1.00 0.00 N ATOM 222 CA CYS A 18 0.858 -0.032 0.166 1.00 0.00 C ATOM 223 C CYS A 18 0.002 1.226 0.054 1.00 0.00 C ATOM 224 O CYS A 18 -1.089 1.300 0.619 1.00 0.00 O ATOM 225 CB CYS A 18 1.754 0.055 1.403 1.00 0.00 C ATOM 226 SG CYS A 18 2.897 1.474 1.394 1.00 0.00 S ATOM 0 H CYS A 18 2.232 0.592 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 18 0.197 -0.893 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.125 0.115 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.334 -0.864 1.484 1.00 0.00 H new ATOM 0 HG CYS A 18 3.724 1.371 2.391 1.00 0.00 H new ATOM 231 N GLY A 19 0.504 2.214 -0.680 1.00 0.00 N ATOM 232 CA GLY A 19 -0.227 3.456 -0.853 1.00 0.00 C ATOM 233 C GLY A 19 0.189 4.518 0.146 1.00 0.00 C ATOM 234 O GLY A 19 -0.610 5.376 0.520 1.00 0.00 O ATOM 0 H GLY A 19 1.404 2.177 -1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.067 3.830 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.295 3.263 -0.750 1.00 0.00 H new ATOM 238 N LYS A 20 1.443 4.459 0.581 1.00 0.00 N ATOM 239 CA LYS A 20 1.965 5.422 1.544 1.00 0.00 C ATOM 240 C LYS A 20 1.952 6.833 0.963 1.00 0.00 C ATOM 241 O LYS A 20 1.451 7.057 -0.138 1.00 0.00 O ATOM 242 CB LYS A 20 3.389 5.042 1.956 1.00 0.00 C ATOM 243 CG LYS A 20 3.688 5.304 3.422 1.00 0.00 C ATOM 244 CD LYS A 20 5.145 5.682 3.635 1.00 0.00 C ATOM 245 CE LYS A 20 5.373 7.168 3.405 1.00 0.00 C ATOM 246 NZ LYS A 20 6.621 7.646 4.064 1.00 0.00 N ATOM 0 H LYS A 20 2.117 3.754 0.282 1.00 0.00 H new ATOM 0 HA LYS A 20 1.322 5.404 2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.550 3.985 1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.097 5.601 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.046 6.105 3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.453 4.415 4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.446 5.419 4.649 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.775 5.107 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.429 7.366 2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.521 7.730 3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.516 8.648 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.797 7.086 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.422 7.538 3.410 1.00 0.00 H new ATOM 260 N GLY A 21 2.508 7.781 1.712 1.00 0.00 N ATOM 261 CA GLY A 21 2.550 9.158 1.254 1.00 0.00 C ATOM 262 C GLY A 21 3.921 9.782 1.422 1.00 0.00 C ATOM 263 O GLY A 21 4.442 9.864 2.535 1.00 0.00 O ATOM 0 H GLY A 21 2.930 7.620 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.262 9.197 0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.817 9.745 1.807 1.00 0.00 H new ATOM 267 N PHE A 22 4.509 10.223 0.314 1.00 0.00 N ATOM 268 CA PHE A 22 5.829 10.841 0.343 1.00 0.00 C ATOM 269 C PHE A 22 5.767 12.281 -0.158 1.00 0.00 C ATOM 270 O PHE A 22 4.698 12.782 -0.509 1.00 0.00 O ATOM 271 CB PHE A 22 6.812 10.034 -0.508 1.00 0.00 C ATOM 272 CG PHE A 22 6.863 8.578 -0.146 1.00 0.00 C ATOM 273 CD1 PHE A 22 5.850 7.717 -0.536 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.924 8.069 0.586 1.00 0.00 C ATOM 275 CE1 PHE A 22 5.894 6.376 -0.205 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.974 6.729 0.920 1.00 0.00 C ATOM 277 CZ PHE A 22 6.957 5.881 0.525 1.00 0.00 C ATOM 0 H PHE A 22 4.092 10.164 -0.615 1.00 0.00 H new ATOM 0 HA PHE A 22 6.176 10.850 1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.535 10.130 -1.558 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.809 10.462 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.016 8.099 -1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.721 8.727 0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.098 5.716 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.807 6.345 1.489 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.993 4.834 0.786 1.00 0.00 H new ATOM 287 N SER A 23 6.920 12.941 -0.189 1.00 0.00 N ATOM 288 CA SER A 23 6.997 14.324 -0.643 1.00 0.00 C ATOM 289 C SER A 23 7.836 14.433 -1.912 1.00 0.00 C ATOM 290 O SER A 23 7.712 15.395 -2.671 1.00 0.00 O ATOM 291 CB SER A 23 7.592 15.211 0.453 1.00 0.00 C ATOM 292 OG SER A 23 8.873 14.748 0.844 1.00 0.00 O ATOM 0 H SER A 23 7.814 12.540 0.095 1.00 0.00 H new ATOM 0 HA SER A 23 5.986 14.664 -0.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.667 16.237 0.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.927 15.223 1.317 1.00 0.00 H new ATOM 0 HG SER A 23 9.232 15.332 1.544 1.00 0.00 H new ATOM 298 N ARG A 24 8.691 13.441 -2.136 1.00 0.00 N ATOM 299 CA ARG A 24 9.553 13.425 -3.312 1.00 0.00 C ATOM 300 C ARG A 24 9.596 12.032 -3.935 1.00 0.00 C ATOM 301 O ARG A 24 8.897 11.121 -3.492 1.00 0.00 O ATOM 302 CB ARG A 24 10.967 13.873 -2.941 1.00 0.00 C ATOM 303 CG ARG A 24 11.504 13.214 -1.681 1.00 0.00 C ATOM 304 CD ARG A 24 13.025 13.210 -1.659 1.00 0.00 C ATOM 305 NE ARG A 24 13.572 14.539 -1.397 1.00 0.00 N ATOM 306 CZ ARG A 24 14.834 14.758 -1.047 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.676 13.742 -0.918 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.257 15.996 -0.826 1.00 0.00 N ATOM 0 H ARG A 24 8.806 12.637 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 24 9.140 14.119 -4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.638 13.652 -3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.973 14.955 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.128 13.742 -0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.135 12.190 -1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.375 12.517 -0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.400 12.845 -2.615 1.00 0.00 H new ATOM 0 HE ARG A 24 12.950 15.343 -1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.355 12.789 -1.088 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.645 13.914 -0.649 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.613 16.780 -0.925 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.227 16.163 -0.557 1.00 0.00 H new ATOM 322 N ARG A 25 10.421 11.876 -4.965 1.00 0.00 N ATOM 323 CA ARG A 25 10.554 10.596 -5.650 1.00 0.00 C ATOM 324 C ARG A 25 11.464 9.653 -4.868 1.00 0.00 C ATOM 325 O ARG A 25 11.081 8.528 -4.547 1.00 0.00 O ATOM 326 CB ARG A 25 11.109 10.803 -7.061 1.00 0.00 C ATOM 327 CG ARG A 25 10.165 11.560 -7.981 1.00 0.00 C ATOM 328 CD ARG A 25 10.783 11.783 -9.352 1.00 0.00 C ATOM 329 NE ARG A 25 9.994 12.704 -10.165 1.00 0.00 N ATOM 330 CZ ARG A 25 10.059 12.755 -11.491 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.873 11.941 -12.149 1.00 0.00 N ATOM 332 NH2 ARG A 25 9.309 13.621 -12.161 1.00 0.00 N ATOM 0 H ARG A 25 11.007 12.620 -5.343 1.00 0.00 H new ATOM 0 HA ARG A 25 9.564 10.145 -5.719 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.052 11.346 -6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.331 9.831 -7.502 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.234 11.003 -8.087 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.913 12.521 -7.534 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.793 12.177 -9.235 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.872 10.828 -9.869 1.00 0.00 H new ATOM 0 HE ARG A 25 9.358 13.343 -9.689 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.451 11.274 -11.637 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.921 11.982 -13.167 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.682 14.249 -11.658 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.360 13.659 -13.179 1.00 0.00 H new ATOM 346 N SER A 26 12.671 10.120 -4.565 1.00 0.00 N ATOM 347 CA SER A 26 13.638 9.317 -3.824 1.00 0.00 C ATOM 348 C SER A 26 13.003 8.723 -2.570 1.00 0.00 C ATOM 349 O SER A 26 13.006 7.508 -2.376 1.00 0.00 O ATOM 350 CB SER A 26 14.851 10.166 -3.441 1.00 0.00 C ATOM 351 OG SER A 26 16.002 9.359 -3.263 1.00 0.00 O ATOM 0 H SER A 26 13.003 11.050 -4.821 1.00 0.00 H new ATOM 0 HA SER A 26 13.964 8.500 -4.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.039 10.908 -4.217 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.641 10.713 -2.522 1.00 0.00 H new ATOM 0 HG SER A 26 16.764 9.925 -3.020 1.00 0.00 H new ATOM 357 N ALA A 27 12.459 9.590 -1.723 1.00 0.00 N ATOM 358 CA ALA A 27 11.818 9.152 -0.489 1.00 0.00 C ATOM 359 C ALA A 27 10.904 7.957 -0.738 1.00 0.00 C ATOM 360 O ALA A 27 10.777 7.072 0.108 1.00 0.00 O ATOM 361 CB ALA A 27 11.034 10.297 0.135 1.00 0.00 C ATOM 0 H ALA A 27 12.449 10.600 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 27 12.599 8.840 0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.561 9.955 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.711 11.122 0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.268 10.636 -0.562 1.00 0.00 H new ATOM 367 N LEU A 28 10.269 7.938 -1.905 1.00 0.00 N ATOM 368 CA LEU A 28 9.365 6.852 -2.266 1.00 0.00 C ATOM 369 C LEU A 28 10.134 5.683 -2.873 1.00 0.00 C ATOM 370 O LEU A 28 9.768 4.523 -2.687 1.00 0.00 O ATOM 371 CB LEU A 28 8.307 7.349 -3.253 1.00 0.00 C ATOM 372 CG LEU A 28 7.608 6.273 -4.086 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.831 5.324 -3.187 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.686 6.911 -5.115 1.00 0.00 C ATOM 0 H LEU A 28 10.364 8.662 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 28 8.871 6.506 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.548 7.898 -2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.778 8.058 -3.934 1.00 0.00 H new ATOM 0 HG LEU A 28 8.368 5.699 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.340 4.565 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.515 4.842 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.080 5.884 -2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.197 6.131 -5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.931 7.510 -4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.268 7.550 -5.779 1.00 0.00 H new ATOM 386 N ASN A 29 11.202 5.997 -3.598 1.00 0.00 N ATOM 387 CA ASN A 29 12.025 4.972 -4.231 1.00 0.00 C ATOM 388 C ASN A 29 12.740 4.124 -3.183 1.00 0.00 C ATOM 389 O ASN A 29 12.939 2.924 -3.370 1.00 0.00 O ATOM 390 CB ASN A 29 13.049 5.617 -5.167 1.00 0.00 C ATOM 391 CG ASN A 29 12.402 6.246 -6.386 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.500 5.668 -6.992 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.861 7.438 -6.750 1.00 0.00 N ATOM 0 H ASN A 29 11.518 6.953 -3.762 1.00 0.00 H new ATOM 0 HA ASN A 29 11.370 4.323 -4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.607 6.378 -4.622 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.768 4.864 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.464 7.911 -7.562 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.610 7.880 -6.218 1.00 0.00 H new ATOM 400 N VAL A 30 13.123 4.757 -2.079 1.00 0.00 N ATOM 401 CA VAL A 30 13.815 4.062 -1.000 1.00 0.00 C ATOM 402 C VAL A 30 12.869 3.127 -0.254 1.00 0.00 C ATOM 403 O VAL A 30 13.211 1.979 0.030 1.00 0.00 O ATOM 404 CB VAL A 30 14.433 5.055 0.002 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.367 5.986 0.559 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.140 4.309 1.124 1.00 0.00 C ATOM 0 H VAL A 30 12.966 5.750 -1.908 1.00 0.00 H new ATOM 0 HA VAL A 30 14.612 3.478 -1.460 1.00 0.00 H new ATOM 0 HB VAL A 30 15.172 5.661 -0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.823 6.680 1.265 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.911 6.546 -0.257 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.602 5.400 1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.571 5.026 1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.424 3.677 1.648 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.933 3.689 0.706 1.00 0.00 H new ATOM 416 N HIS A 31 11.678 3.626 0.059 1.00 0.00 N ATOM 417 CA HIS A 31 10.681 2.835 0.772 1.00 0.00 C ATOM 418 C HIS A 31 10.277 1.609 -0.042 1.00 0.00 C ATOM 419 O HIS A 31 9.824 0.606 0.510 1.00 0.00 O ATOM 420 CB HIS A 31 9.449 3.685 1.080 1.00 0.00 C ATOM 421 CG HIS A 31 8.257 2.883 1.502 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.086 2.406 2.784 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.172 2.474 0.803 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.948 1.738 2.856 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.374 1.765 1.666 1.00 0.00 N ATOM 0 H HIS A 31 11.379 4.574 -0.170 1.00 0.00 H new ATOM 0 HA HIS A 31 11.124 2.498 1.709 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.696 4.395 1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.190 4.268 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.972 2.669 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.554 1.253 3.737 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.483 1.330 1.428 1.00 0.00 H new ATOM 433 N HIS A 32 10.443 1.698 -1.358 1.00 0.00 N ATOM 434 CA HIS A 32 10.096 0.596 -2.249 1.00 0.00 C ATOM 435 C HIS A 32 10.939 -0.638 -1.941 1.00 0.00 C ATOM 436 O HIS A 32 10.425 -1.755 -1.879 1.00 0.00 O ATOM 437 CB HIS A 32 10.291 1.010 -3.707 1.00 0.00 C ATOM 438 CG HIS A 32 9.080 1.648 -4.316 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.908 1.791 -5.676 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.976 2.180 -3.741 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.752 2.385 -5.912 1.00 0.00 C ATOM 442 NE2 HIS A 32 7.166 2.631 -4.754 1.00 0.00 N ATOM 0 H HIS A 32 10.815 2.521 -1.831 1.00 0.00 H new ATOM 0 HA HIS A 32 9.047 0.347 -2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.128 1.705 -3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.562 0.131 -4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.570 1.486 -6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.770 2.239 -2.682 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.354 2.628 -6.886 1.00 0.00 H new ATOM 450 N LYS A 33 12.237 -0.429 -1.750 1.00 0.00 N ATOM 451 CA LYS A 33 13.153 -1.523 -1.449 1.00 0.00 C ATOM 452 C LYS A 33 12.668 -2.322 -0.244 1.00 0.00 C ATOM 453 O LYS A 33 13.001 -3.498 -0.091 1.00 0.00 O ATOM 454 CB LYS A 33 14.559 -0.980 -1.181 1.00 0.00 C ATOM 455 CG LYS A 33 15.357 -0.710 -2.445 1.00 0.00 C ATOM 456 CD LYS A 33 15.176 0.721 -2.924 1.00 0.00 C ATOM 457 CE LYS A 33 16.226 1.645 -2.327 1.00 0.00 C ATOM 458 NZ LYS A 33 17.598 1.301 -2.792 1.00 0.00 N ATOM 0 H LYS A 33 12.679 0.489 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 33 13.185 -2.185 -2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.480 -0.057 -0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.104 -1.694 -0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.414 -0.901 -2.257 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.043 -1.399 -3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.238 0.752 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.182 1.074 -2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.999 2.676 -2.598 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.186 1.585 -1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.210 2.139 -2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.984 0.537 -2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.560 0.986 -3.783 1.00 0.00 H new ATOM 472 N LEU A 34 11.878 -1.677 0.609 1.00 0.00 N ATOM 473 CA LEU A 34 11.345 -2.329 1.800 1.00 0.00 C ATOM 474 C LEU A 34 10.342 -3.415 1.424 1.00 0.00 C ATOM 475 O LEU A 34 10.305 -4.480 2.041 1.00 0.00 O ATOM 476 CB LEU A 34 10.680 -1.299 2.715 1.00 0.00 C ATOM 477 CG LEU A 34 11.557 -0.126 3.154 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.776 0.816 4.057 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.807 -0.630 3.861 1.00 0.00 C ATOM 0 H LEU A 34 11.593 -0.704 0.498 1.00 0.00 H new ATOM 0 HA LEU A 34 12.175 -2.795 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.804 -0.900 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.322 -1.813 3.607 1.00 0.00 H new ATOM 0 HG LEU A 34 11.863 0.426 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.416 1.645 4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.912 1.204 3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.439 0.276 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.419 0.218 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.520 -1.206 4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.378 -1.264 3.183 1.00 0.00 H new ATOM 491 N HIS A 35 9.532 -3.139 0.407 1.00 0.00 N ATOM 492 CA HIS A 35 8.530 -4.093 -0.053 1.00 0.00 C ATOM 493 C HIS A 35 9.191 -5.285 -0.740 1.00 0.00 C ATOM 494 O HIS A 35 8.968 -6.436 -0.361 1.00 0.00 O ATOM 495 CB HIS A 35 7.552 -3.415 -1.012 1.00 0.00 C ATOM 496 CG HIS A 35 6.444 -2.683 -0.319 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.267 -3.290 0.067 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.339 -1.388 0.058 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.486 -2.399 0.651 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.113 -1.237 0.658 1.00 0.00 N ATOM 0 H HIS A 35 9.550 -2.262 -0.114 1.00 0.00 H new ATOM 0 HA HIS A 35 7.982 -4.455 0.817 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.100 -2.715 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.122 -4.168 -1.672 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.081 -0.617 -0.086 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.502 -2.589 1.054 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.746 -0.368 1.046 1.00 0.00 H new