USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 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 0:sc= -0.565 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -2.11 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.11 K(o=-10,f=-13!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.26 K(o=-10,f=-11) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -4.29! C(o=-10!,f=-13!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -41:sc= 0.571 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.61) USER MOD Single : A 33 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00903) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.236 11.826 -4.272 1.00 0.00 N ATOM 139 CA PHE A 13 3.821 10.501 -4.440 1.00 0.00 C ATOM 140 C PHE A 13 3.180 9.498 -3.486 1.00 0.00 C ATOM 141 O PHE A 13 2.895 9.816 -2.331 1.00 0.00 O ATOM 142 CB PHE A 13 5.332 10.554 -4.203 1.00 0.00 C ATOM 143 CG PHE A 13 6.084 11.274 -5.285 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.234 12.651 -5.245 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.641 10.574 -6.343 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.926 13.316 -6.239 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.335 11.234 -7.340 1.00 0.00 C ATOM 148 CZ PHE A 13 7.476 12.607 -7.289 1.00 0.00 C ATOM 0 HA PHE A 13 3.632 10.175 -5.463 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.525 11.045 -3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.715 9.537 -4.121 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.805 13.211 -4.427 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.532 9.501 -6.389 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.037 14.389 -6.195 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.767 10.676 -8.158 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.015 13.125 -8.068 1.00 0.00 H new ATOM 158 N LYS A 14 2.955 8.284 -3.977 1.00 0.00 N ATOM 159 CA LYS A 14 2.348 7.232 -3.170 1.00 0.00 C ATOM 160 C LYS A 14 2.855 5.858 -3.596 1.00 0.00 C ATOM 161 O LYS A 14 2.965 5.568 -4.788 1.00 0.00 O ATOM 162 CB LYS A 14 0.823 7.284 -3.291 1.00 0.00 C ATOM 163 CG LYS A 14 0.205 8.520 -2.660 1.00 0.00 C ATOM 164 CD LYS A 14 -1.257 8.297 -2.311 1.00 0.00 C ATOM 165 CE LYS A 14 -2.100 8.075 -3.558 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.553 8.006 -3.239 1.00 0.00 N ATOM 0 H LYS A 14 3.184 8.004 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 14 2.630 7.398 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.549 7.249 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.399 6.396 -2.822 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.759 8.785 -1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.292 9.362 -3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.347 7.434 -1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.637 9.159 -1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.921 8.884 -4.266 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.791 7.151 -4.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.094 7.854 -4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.727 7.218 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.854 8.898 -2.797 1.00 0.00 H new ATOM 180 N CYS A 15 3.162 5.016 -2.616 1.00 0.00 N ATOM 181 CA CYS A 15 3.657 3.672 -2.889 1.00 0.00 C ATOM 182 C CYS A 15 2.586 2.826 -3.571 1.00 0.00 C ATOM 183 O CYS A 15 1.467 2.701 -3.073 1.00 0.00 O ATOM 184 CB CYS A 15 4.105 2.998 -1.591 1.00 0.00 C ATOM 185 SG CYS A 15 5.040 1.454 -1.839 1.00 0.00 S ATOM 0 H CYS A 15 3.077 5.240 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 15 4.511 3.756 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.722 3.697 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.226 2.784 -0.983 1.00 0.00 H new ATOM 0 HG CYS A 15 5.149 1.212 -3.112 1.00 0.00 H new ATOM 190 N VAL A 16 2.937 2.246 -4.714 1.00 0.00 N ATOM 191 CA VAL A 16 2.007 1.410 -5.465 1.00 0.00 C ATOM 192 C VAL A 16 1.889 0.024 -4.843 1.00 0.00 C ATOM 193 O VAL A 16 1.257 -0.869 -5.407 1.00 0.00 O ATOM 194 CB VAL A 16 2.443 1.266 -6.935 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.676 0.382 -7.042 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.304 0.711 -7.776 1.00 0.00 C ATOM 0 H VAL A 16 3.859 2.339 -5.141 1.00 0.00 H new ATOM 0 HA VAL A 16 1.037 1.905 -5.429 1.00 0.00 H new ATOM 0 HB VAL A 16 2.699 2.254 -7.319 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.969 0.292 -8.088 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.493 0.826 -6.473 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.451 -0.607 -6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.629 0.616 -8.812 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.014 -0.268 -7.395 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.451 1.387 -7.725 1.00 0.00 H new ATOM 206 N GLU A 17 2.501 -0.149 -3.675 1.00 0.00 N ATOM 207 CA GLU A 17 2.465 -1.429 -2.977 1.00 0.00 C ATOM 208 C GLU A 17 1.588 -1.343 -1.731 1.00 0.00 C ATOM 209 O GLU A 17 0.909 -2.304 -1.368 1.00 0.00 O ATOM 210 CB GLU A 17 3.880 -1.864 -2.589 1.00 0.00 C ATOM 211 CG GLU A 17 4.847 -1.902 -3.760 1.00 0.00 C ATOM 212 CD GLU A 17 5.946 -2.930 -3.576 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.650 -4.033 -3.070 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.104 -2.632 -3.938 1.00 0.00 O ATOM 0 H GLU A 17 3.027 0.580 -3.193 1.00 0.00 H new ATOM 0 HA GLU A 17 2.037 -2.171 -3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.266 -1.182 -1.832 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.835 -2.853 -2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.296 -2.124 -4.674 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.294 -0.916 -3.889 1.00 0.00 H new ATOM 221 N CYS A 18 1.609 -0.186 -1.078 1.00 0.00 N ATOM 222 CA CYS A 18 0.817 0.027 0.128 1.00 0.00 C ATOM 223 C CYS A 18 -0.034 1.287 0.004 1.00 0.00 C ATOM 224 O CYS A 18 -1.149 1.349 0.520 1.00 0.00 O ATOM 225 CB CYS A 18 1.731 0.133 1.350 1.00 0.00 C ATOM 226 SG CYS A 18 3.022 1.411 1.205 1.00 0.00 S ATOM 0 H CYS A 18 2.166 0.619 -1.364 1.00 0.00 H new ATOM 0 HA CYS A 18 0.152 -0.828 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.122 0.345 2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.208 -0.833 1.518 1.00 0.00 H new ATOM 0 HG CYS A 18 3.761 1.165 0.164 1.00 0.00 H new ATOM 231 N GLY A 19 0.501 2.291 -0.685 1.00 0.00 N ATOM 232 CA GLY A 19 -0.223 3.536 -0.864 1.00 0.00 C ATOM 233 C GLY A 19 0.216 4.608 0.114 1.00 0.00 C ATOM 234 O GLY A 19 -0.572 5.474 0.494 1.00 0.00 O ATOM 0 H GLY A 19 1.422 2.264 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.075 3.895 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.291 3.353 -0.742 1.00 0.00 H new ATOM 238 N LYS A 20 1.479 4.550 0.525 1.00 0.00 N ATOM 239 CA LYS A 20 2.023 5.523 1.466 1.00 0.00 C ATOM 240 C LYS A 20 2.046 6.919 0.852 1.00 0.00 C ATOM 241 O LYS A 20 1.546 7.131 -0.252 1.00 0.00 O ATOM 242 CB LYS A 20 3.436 5.117 1.890 1.00 0.00 C ATOM 243 CG LYS A 20 3.478 4.325 3.185 1.00 0.00 C ATOM 244 CD LYS A 20 4.775 4.560 3.941 1.00 0.00 C ATOM 245 CE LYS A 20 5.101 3.397 4.865 1.00 0.00 C ATOM 246 NZ LYS A 20 6.060 3.790 5.934 1.00 0.00 N ATOM 0 H LYS A 20 2.145 3.840 0.221 1.00 0.00 H new ATOM 0 HA LYS A 20 1.378 5.542 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.888 4.523 1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.044 6.014 2.003 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.633 4.608 3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.371 3.263 2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.590 4.702 3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.696 5.478 4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.182 3.026 5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.522 2.577 4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.257 2.970 6.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.946 4.120 5.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.648 4.555 6.506 1.00 0.00 H new ATOM 260 N GLY A 21 2.632 7.869 1.575 1.00 0.00 N ATOM 261 CA GLY A 21 2.711 9.232 1.084 1.00 0.00 C ATOM 262 C GLY A 21 4.097 9.825 1.239 1.00 0.00 C ATOM 263 O GLY A 21 4.636 9.881 2.345 1.00 0.00 O ATOM 0 H GLY A 21 3.053 7.719 2.492 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.426 9.253 0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.992 9.851 1.621 1.00 0.00 H new ATOM 267 N PHE A 22 4.677 10.269 0.129 1.00 0.00 N ATOM 268 CA PHE A 22 6.011 10.858 0.147 1.00 0.00 C ATOM 269 C PHE A 22 6.013 12.219 -0.544 1.00 0.00 C ATOM 270 O PHE A 22 5.174 12.493 -1.402 1.00 0.00 O ATOM 271 CB PHE A 22 7.013 9.925 -0.537 1.00 0.00 C ATOM 272 CG PHE A 22 7.028 8.538 0.039 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.041 7.625 -0.294 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.030 8.147 0.912 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.052 6.347 0.233 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.047 6.870 1.442 1.00 0.00 C ATOM 277 CZ PHE A 22 7.056 5.970 1.103 1.00 0.00 C ATOM 0 H PHE A 22 4.244 10.232 -0.794 1.00 0.00 H new ATOM 0 HA PHE A 22 6.306 10.997 1.187 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.776 9.866 -1.599 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.012 10.355 -0.456 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.253 7.915 -0.974 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.807 8.847 1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.277 5.645 -0.035 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.835 6.577 2.120 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.066 4.973 1.518 1.00 0.00 H new ATOM 287 N SER A 23 6.963 13.067 -0.164 1.00 0.00 N ATOM 288 CA SER A 23 7.073 14.401 -0.743 1.00 0.00 C ATOM 289 C SER A 23 8.251 14.479 -1.709 1.00 0.00 C ATOM 290 O SER A 23 8.656 15.564 -2.125 1.00 0.00 O ATOM 291 CB SER A 23 7.235 15.448 0.361 1.00 0.00 C ATOM 292 OG SER A 23 7.122 16.761 -0.160 1.00 0.00 O ATOM 0 H SER A 23 7.668 12.854 0.542 1.00 0.00 H new ATOM 0 HA SER A 23 6.157 14.606 -1.297 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.477 15.292 1.129 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.206 15.327 0.842 1.00 0.00 H new ATOM 0 HG SER A 23 7.591 16.814 -1.019 1.00 0.00 H new ATOM 298 N ARG A 24 8.797 13.319 -2.061 1.00 0.00 N ATOM 299 CA ARG A 24 9.930 13.254 -2.977 1.00 0.00 C ATOM 300 C ARG A 24 10.031 11.874 -3.620 1.00 0.00 C ATOM 301 O ARG A 24 10.185 10.867 -2.930 1.00 0.00 O ATOM 302 CB ARG A 24 11.229 13.581 -2.238 1.00 0.00 C ATOM 303 CG ARG A 24 12.481 13.197 -3.010 1.00 0.00 C ATOM 304 CD ARG A 24 13.742 13.523 -2.224 1.00 0.00 C ATOM 305 NE ARG A 24 14.029 14.955 -2.219 1.00 0.00 N ATOM 306 CZ ARG A 24 14.627 15.588 -3.221 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.000 14.920 -4.304 1.00 0.00 N ATOM 308 NH2 ARG A 24 14.854 16.893 -3.142 1.00 0.00 N ATOM 0 H ARG A 24 8.473 12.412 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 24 9.772 13.991 -3.764 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.257 14.650 -2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.231 13.064 -1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.458 12.131 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.498 13.725 -3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.631 13.172 -1.198 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.587 12.985 -2.655 1.00 0.00 H new ATOM 0 HE ARG A 24 13.755 15.499 -1.401 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.828 13.917 -4.369 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.459 15.409 -5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.569 17.411 -2.311 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.314 17.378 -3.913 1.00 0.00 H new ATOM 322 N ARG A 25 9.942 11.837 -4.945 1.00 0.00 N ATOM 323 CA ARG A 25 10.022 10.581 -5.682 1.00 0.00 C ATOM 324 C ARG A 25 11.011 9.626 -5.021 1.00 0.00 C ATOM 325 O ARG A 25 10.730 8.438 -4.862 1.00 0.00 O ATOM 326 CB ARG A 25 10.436 10.841 -7.131 1.00 0.00 C ATOM 327 CG ARG A 25 11.744 11.603 -7.263 1.00 0.00 C ATOM 328 CD ARG A 25 12.181 11.712 -8.716 1.00 0.00 C ATOM 329 NE ARG A 25 13.236 12.706 -8.897 1.00 0.00 N ATOM 330 CZ ARG A 25 13.913 12.861 -10.029 1.00 0.00 C ATOM 331 NH1 ARG A 25 13.647 12.091 -11.075 1.00 0.00 N ATOM 332 NH2 ARG A 25 14.859 13.788 -10.117 1.00 0.00 N ATOM 0 H ARG A 25 9.814 12.662 -5.531 1.00 0.00 H new ATOM 0 HA ARG A 25 9.035 10.118 -5.672 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.527 9.887 -7.651 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.646 11.402 -7.631 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.629 12.601 -6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.519 11.100 -6.685 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.535 10.741 -9.062 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.323 11.977 -9.334 1.00 0.00 H new ATOM 0 HE ARG A 25 13.465 13.314 -8.111 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.921 11.377 -11.012 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.168 12.212 -11.943 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.067 14.382 -9.315 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.378 13.906 -10.987 1.00 0.00 H new ATOM 346 N SER A 26 12.170 10.153 -4.640 1.00 0.00 N ATOM 347 CA SER A 26 13.203 9.347 -4.001 1.00 0.00 C ATOM 348 C SER A 26 12.719 8.808 -2.658 1.00 0.00 C ATOM 349 O SER A 26 12.848 7.618 -2.371 1.00 0.00 O ATOM 350 CB SER A 26 14.476 10.173 -3.803 1.00 0.00 C ATOM 351 OG SER A 26 14.909 10.742 -5.026 1.00 0.00 O ATOM 0 H SER A 26 12.417 11.135 -4.763 1.00 0.00 H new ATOM 0 HA SER A 26 13.425 8.502 -4.653 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.291 10.963 -3.076 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.264 9.541 -3.393 1.00 0.00 H new ATOM 0 HG SER A 26 15.723 11.266 -4.873 1.00 0.00 H new ATOM 357 N ALA A 27 12.162 9.693 -1.839 1.00 0.00 N ATOM 358 CA ALA A 27 11.656 9.308 -0.527 1.00 0.00 C ATOM 359 C ALA A 27 10.711 8.116 -0.632 1.00 0.00 C ATOM 360 O ALA A 27 10.596 7.318 0.300 1.00 0.00 O ATOM 361 CB ALA A 27 10.953 10.484 0.134 1.00 0.00 C ATOM 0 H ALA A 27 12.049 10.682 -2.061 1.00 0.00 H new ATOM 0 HA ALA A 27 12.505 9.013 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.580 10.182 1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.656 11.309 0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.118 10.805 -0.489 1.00 0.00 H new ATOM 367 N LEU A 28 10.036 8.000 -1.770 1.00 0.00 N ATOM 368 CA LEU A 28 9.100 6.904 -1.996 1.00 0.00 C ATOM 369 C LEU A 28 9.806 5.704 -2.620 1.00 0.00 C ATOM 370 O LEU A 28 9.475 4.556 -2.327 1.00 0.00 O ATOM 371 CB LEU A 28 7.955 7.364 -2.901 1.00 0.00 C ATOM 372 CG LEU A 28 7.189 6.258 -3.628 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.703 5.208 -2.642 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.021 6.843 -4.407 1.00 0.00 C ATOM 0 H LEU A 28 10.119 8.651 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 28 8.694 6.601 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.247 7.932 -2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.360 8.048 -3.646 1.00 0.00 H new ATOM 0 HG LEU A 28 7.866 5.777 -4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.160 4.429 -3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.558 4.767 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.042 5.674 -1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.487 6.042 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.343 7.350 -3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.394 7.556 -5.142 1.00 0.00 H new ATOM 386 N ASN A 29 10.782 5.980 -3.479 1.00 0.00 N ATOM 387 CA ASN A 29 11.536 4.923 -4.143 1.00 0.00 C ATOM 388 C ASN A 29 12.411 4.170 -3.146 1.00 0.00 C ATOM 389 O ASN A 29 12.689 2.983 -3.319 1.00 0.00 O ATOM 390 CB ASN A 29 12.404 5.510 -5.258 1.00 0.00 C ATOM 391 CG ASN A 29 11.589 5.923 -6.468 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.675 5.213 -6.887 1.00 0.00 O ATOM 393 ND2 ASN A 29 11.919 7.077 -7.038 1.00 0.00 N ATOM 0 H ASN A 29 11.069 6.926 -3.731 1.00 0.00 H new ATOM 0 HA ASN A 29 10.824 4.221 -4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.946 6.375 -4.876 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.150 4.775 -5.559 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.407 7.406 -7.857 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.684 7.634 -6.657 1.00 0.00 H new ATOM 400 N VAL A 30 12.841 4.868 -2.100 1.00 0.00 N ATOM 401 CA VAL A 30 13.683 4.265 -1.073 1.00 0.00 C ATOM 402 C VAL A 30 12.892 3.274 -0.226 1.00 0.00 C ATOM 403 O VAL A 30 13.385 2.197 0.111 1.00 0.00 O ATOM 404 CB VAL A 30 14.297 5.336 -0.151 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.206 6.198 0.467 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.149 4.685 0.928 1.00 0.00 C ATOM 0 H VAL A 30 12.620 5.851 -1.941 1.00 0.00 H new ATOM 0 HA VAL A 30 14.485 3.738 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 30 14.940 5.981 -0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.659 6.949 1.115 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.642 6.693 -0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.535 5.570 1.053 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.575 5.456 1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.530 4.016 1.526 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.953 4.116 0.462 1.00 0.00 H new ATOM 416 N HIS A 31 11.662 3.645 0.115 1.00 0.00 N ATOM 417 CA HIS A 31 10.801 2.788 0.923 1.00 0.00 C ATOM 418 C HIS A 31 10.389 1.543 0.142 1.00 0.00 C ATOM 419 O HIS A 31 10.006 0.529 0.728 1.00 0.00 O ATOM 420 CB HIS A 31 9.559 3.556 1.373 1.00 0.00 C ATOM 421 CG HIS A 31 8.369 2.680 1.620 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.173 1.992 2.799 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.310 2.384 0.832 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.045 1.308 2.724 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.501 1.529 1.541 1.00 0.00 N ATOM 0 H HIS A 31 11.239 4.533 -0.155 1.00 0.00 H new ATOM 0 HA HIS A 31 11.363 2.475 1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.792 4.104 2.286 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.304 4.295 0.614 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.133 2.751 -0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.637 0.676 3.499 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.623 1.130 1.208 1.00 0.00 H new ATOM 433 N HIS A 32 10.468 1.627 -1.182 1.00 0.00 N ATOM 434 CA HIS A 32 10.103 0.507 -2.042 1.00 0.00 C ATOM 435 C HIS A 32 11.010 -0.693 -1.787 1.00 0.00 C ATOM 436 O HIS A 32 10.552 -1.835 -1.756 1.00 0.00 O ATOM 437 CB HIS A 32 10.184 0.919 -3.512 1.00 0.00 C ATOM 438 CG HIS A 32 8.902 1.476 -4.050 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.604 1.516 -5.396 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.836 2.016 -3.414 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.412 2.058 -5.565 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.924 2.370 -4.378 1.00 0.00 N ATOM 0 H HIS A 32 10.781 2.459 -1.683 1.00 0.00 H new ATOM 0 HA HIS A 32 9.078 0.220 -1.808 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.971 1.664 -3.629 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.473 0.053 -4.108 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.210 1.179 -6.144 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.724 2.144 -2.348 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.920 2.219 -6.513 1.00 0.00 H new ATOM 450 N LYS A 33 12.299 -0.426 -1.605 1.00 0.00 N ATOM 451 CA LYS A 33 13.271 -1.482 -1.352 1.00 0.00 C ATOM 452 C LYS A 33 12.837 -2.350 -0.175 1.00 0.00 C ATOM 453 O LYS A 33 13.248 -3.506 -0.058 1.00 0.00 O ATOM 454 CB LYS A 33 14.650 -0.879 -1.073 1.00 0.00 C ATOM 455 CG LYS A 33 15.369 -0.402 -2.323 1.00 0.00 C ATOM 456 CD LYS A 33 14.972 1.020 -2.685 1.00 0.00 C ATOM 457 CE LYS A 33 15.987 1.660 -3.621 1.00 0.00 C ATOM 458 NZ LYS A 33 16.081 0.934 -4.918 1.00 0.00 N ATOM 0 H LYS A 33 12.695 0.514 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 33 13.329 -2.109 -2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.538 -0.040 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.268 -1.623 -0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.446 -0.451 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.137 -1.068 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.990 1.016 -3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.885 1.617 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.708 2.697 -3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.965 1.674 -3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.732 1.439 -5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.437 -0.029 -4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.139 0.884 -5.357 1.00 0.00 H new ATOM 472 N LEU A 34 12.005 -1.788 0.694 1.00 0.00 N ATOM 473 CA LEU A 34 11.514 -2.512 1.862 1.00 0.00 C ATOM 474 C LEU A 34 10.493 -3.570 1.457 1.00 0.00 C ATOM 475 O LEU A 34 10.478 -4.674 2.003 1.00 0.00 O ATOM 476 CB LEU A 34 10.887 -1.539 2.862 1.00 0.00 C ATOM 477 CG LEU A 34 11.810 -0.448 3.407 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.002 0.640 4.096 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.832 -1.043 4.364 1.00 0.00 C ATOM 0 H LEU A 34 11.656 -0.833 0.612 1.00 0.00 H new ATOM 0 HA LEU A 34 12.361 -3.012 2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.033 -1.059 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.500 -2.114 3.704 1.00 0.00 H new ATOM 0 HG LEU A 34 12.344 0.001 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.676 1.407 4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.310 1.087 3.382 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.440 0.207 4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.480 -0.252 4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.316 -1.519 5.198 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.433 -1.785 3.839 1.00 0.00 H new ATOM 491 N HIS A 35 9.643 -3.227 0.494 1.00 0.00 N ATOM 492 CA HIS A 35 8.620 -4.150 0.013 1.00 0.00 C ATOM 493 C HIS A 35 9.255 -5.413 -0.560 1.00 0.00 C ATOM 494 O HIS A 35 8.958 -6.525 -0.121 1.00 0.00 O ATOM 495 CB HIS A 35 7.752 -3.474 -1.049 1.00 0.00 C ATOM 496 CG HIS A 35 6.564 -2.758 -0.484 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.401 -3.402 -0.118 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.364 -1.445 -0.222 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.536 -2.517 0.343 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.096 -1.321 0.291 1.00 0.00 N ATOM 0 H HIS A 35 9.642 -2.318 0.032 1.00 0.00 H new ATOM 0 HA HIS A 35 7.992 -4.431 0.859 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.362 -2.764 -1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.409 -4.227 -1.759 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.070 -0.644 -0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.541 -2.734 0.701 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.658 -0.448 0.584 1.00 0.00 H new