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 19:sc= -0.201 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -2.38 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.13 K(o=-5.3,f=-7.5) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -0.397 K(o=-5.3,f=-7.4) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.2 K(o=-5.3,f=-8.5) 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 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.15) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= -0.189 (180deg=-0.322) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.319 11.692 -4.122 1.00 0.00 N ATOM 139 CA PHE A 13 4.070 10.442 -4.138 1.00 0.00 C ATOM 140 C PHE A 13 3.452 9.423 -3.186 1.00 0.00 C ATOM 141 O PHE A 13 3.392 9.643 -1.976 1.00 0.00 O ATOM 142 CB PHE A 13 5.530 10.695 -3.755 1.00 0.00 C ATOM 143 CG PHE A 13 6.227 11.669 -4.661 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.321 11.425 -6.022 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.788 12.830 -4.153 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.963 12.319 -6.858 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.430 13.728 -4.983 1.00 0.00 C ATOM 148 CZ PHE A 13 7.517 13.473 -6.338 1.00 0.00 C ATOM 0 HA PHE A 13 4.031 10.037 -5.149 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.569 11.070 -2.732 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.070 9.748 -3.768 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.888 10.526 -6.434 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.722 13.035 -3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.032 12.116 -7.916 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.863 14.628 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.017 14.174 -6.990 1.00 0.00 H new ATOM 158 N LYS A 14 2.992 8.307 -3.740 1.00 0.00 N ATOM 159 CA LYS A 14 2.378 7.252 -2.943 1.00 0.00 C ATOM 160 C LYS A 14 2.857 5.877 -3.398 1.00 0.00 C ATOM 161 O LYS A 14 2.955 5.607 -4.595 1.00 0.00 O ATOM 162 CB LYS A 14 0.853 7.331 -3.042 1.00 0.00 C ATOM 163 CG LYS A 14 0.276 8.633 -2.513 1.00 0.00 C ATOM 164 CD LYS A 14 -1.243 8.630 -2.563 1.00 0.00 C ATOM 165 CE LYS A 14 -1.837 7.841 -1.407 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.213 7.361 -1.712 1.00 0.00 N ATOM 0 H LYS A 14 3.033 8.109 -4.740 1.00 0.00 H new ATOM 0 HA LYS A 14 2.676 7.396 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.558 7.210 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.418 6.499 -2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.607 8.788 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.659 9.467 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.611 9.655 -2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.576 8.200 -3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.196 6.988 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.860 8.466 -0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.583 6.828 -0.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.831 8.176 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.188 6.744 -2.549 1.00 0.00 H new ATOM 180 N CYS A 15 3.153 5.010 -2.435 1.00 0.00 N ATOM 181 CA CYS A 15 3.621 3.662 -2.736 1.00 0.00 C ATOM 182 C CYS A 15 2.512 2.833 -3.377 1.00 0.00 C ATOM 183 O CYS A 15 1.420 2.702 -2.824 1.00 0.00 O ATOM 184 CB CYS A 15 4.115 2.975 -1.462 1.00 0.00 C ATOM 185 SG CYS A 15 4.953 1.383 -1.752 1.00 0.00 S ATOM 0 H CYS A 15 3.077 5.217 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 15 4.448 3.740 -3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.801 3.645 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.266 2.811 -0.798 1.00 0.00 H new ATOM 0 HG CYS A 15 5.329 1.310 -2.994 1.00 0.00 H new ATOM 190 N VAL A 16 2.802 2.273 -4.548 1.00 0.00 N ATOM 191 CA VAL A 16 1.831 1.454 -5.264 1.00 0.00 C ATOM 192 C VAL A 16 1.711 0.069 -4.639 1.00 0.00 C ATOM 193 O VAL A 16 0.953 -0.774 -5.116 1.00 0.00 O ATOM 194 CB VAL A 16 2.211 1.303 -6.749 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.441 0.421 -6.899 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.042 0.742 -7.544 1.00 0.00 C ATOM 0 H VAL A 16 3.701 2.372 -5.020 1.00 0.00 H new ATOM 0 HA VAL A 16 0.872 1.966 -5.191 1.00 0.00 H new ATOM 0 HB VAL A 16 2.451 2.289 -7.146 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.694 0.326 -7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.278 0.870 -6.364 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.234 -0.566 -6.485 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.329 0.642 -8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.768 -0.236 -7.148 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.190 1.417 -7.464 1.00 0.00 H new ATOM 206 N GLU A 17 2.465 -0.157 -3.567 1.00 0.00 N ATOM 207 CA GLU A 17 2.443 -1.441 -2.876 1.00 0.00 C ATOM 208 C GLU A 17 1.573 -1.370 -1.624 1.00 0.00 C ATOM 209 O GLU A 17 0.852 -2.315 -1.301 1.00 0.00 O ATOM 210 CB GLU A 17 3.863 -1.867 -2.500 1.00 0.00 C ATOM 211 CG GLU A 17 4.816 -1.921 -3.682 1.00 0.00 C ATOM 212 CD GLU A 17 4.574 -3.124 -4.572 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.463 -3.692 -4.514 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.496 -3.498 -5.328 1.00 0.00 O ATOM 0 H GLU A 17 3.098 0.531 -3.159 1.00 0.00 H new ATOM 0 HA GLU A 17 2.016 -2.182 -3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.257 -1.173 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.826 -2.849 -2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.710 -1.010 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.842 -1.945 -3.316 1.00 0.00 H new ATOM 221 N CYS A 18 1.646 -0.244 -0.923 1.00 0.00 N ATOM 222 CA CYS A 18 0.867 -0.049 0.294 1.00 0.00 C ATOM 223 C CYS A 18 -0.011 1.194 0.183 1.00 0.00 C ATOM 224 O CYS A 18 -1.144 1.211 0.663 1.00 0.00 O ATOM 225 CB CYS A 18 1.795 0.076 1.504 1.00 0.00 C ATOM 226 SG CYS A 18 3.004 1.433 1.378 1.00 0.00 S ATOM 0 H CYS A 18 2.237 0.548 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 18 0.223 -0.918 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.190 0.225 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.332 -0.863 1.635 1.00 0.00 H new ATOM 0 HG CYS A 18 3.773 1.235 0.349 1.00 0.00 H new ATOM 231 N GLY A 19 0.520 2.234 -0.453 1.00 0.00 N ATOM 232 CA GLY A 19 -0.229 3.466 -0.616 1.00 0.00 C ATOM 233 C GLY A 19 0.224 4.550 0.342 1.00 0.00 C ATOM 234 O GLY A 19 -0.558 5.424 0.718 1.00 0.00 O ATOM 0 H GLY A 19 1.456 2.245 -0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.119 3.822 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.289 3.267 -0.460 1.00 0.00 H new ATOM 238 N LYS A 20 1.490 4.494 0.741 1.00 0.00 N ATOM 239 CA LYS A 20 2.047 5.478 1.662 1.00 0.00 C ATOM 240 C LYS A 20 2.024 6.873 1.047 1.00 0.00 C ATOM 241 O LYS A 20 1.531 7.064 -0.064 1.00 0.00 O ATOM 242 CB LYS A 20 3.481 5.099 2.040 1.00 0.00 C ATOM 243 CG LYS A 20 3.582 4.320 3.340 1.00 0.00 C ATOM 244 CD LYS A 20 4.897 4.590 4.051 1.00 0.00 C ATOM 245 CE LYS A 20 5.248 3.470 5.019 1.00 0.00 C ATOM 246 NZ LYS A 20 4.605 3.664 6.348 1.00 0.00 N ATOM 0 H LYS A 20 2.150 3.777 0.441 1.00 0.00 H new ATOM 0 HA LYS A 20 1.431 5.486 2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.915 4.505 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.078 6.007 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.752 4.591 3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.491 3.253 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.694 4.699 3.315 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.832 5.534 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.933 2.515 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.330 3.422 5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.869 2.880 6.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.925 4.563 6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.571 3.684 6.234 1.00 0.00 H new ATOM 260 N GLY A 21 2.562 7.846 1.776 1.00 0.00 N ATOM 261 CA GLY A 21 2.594 9.211 1.285 1.00 0.00 C ATOM 262 C GLY A 21 3.925 9.889 1.542 1.00 0.00 C ATOM 263 O GLY A 21 4.311 10.098 2.692 1.00 0.00 O ATOM 0 H GLY A 21 2.976 7.713 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.389 9.214 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.800 9.784 1.763 1.00 0.00 H new ATOM 267 N PHE A 22 4.630 10.232 0.469 1.00 0.00 N ATOM 268 CA PHE A 22 5.928 10.887 0.584 1.00 0.00 C ATOM 269 C PHE A 22 5.870 12.308 0.030 1.00 0.00 C ATOM 270 O PHE A 22 4.814 12.778 -0.393 1.00 0.00 O ATOM 271 CB PHE A 22 6.997 10.082 -0.157 1.00 0.00 C ATOM 272 CG PHE A 22 7.118 8.664 0.321 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.093 7.757 0.109 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.258 8.237 0.983 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.201 6.451 0.547 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.372 6.932 1.424 1.00 0.00 C ATOM 277 CZ PHE A 22 7.342 6.038 1.206 1.00 0.00 C ATOM 0 H PHE A 22 4.324 10.067 -0.490 1.00 0.00 H new ATOM 0 HA PHE A 22 6.189 10.938 1.641 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.765 10.079 -1.222 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.960 10.579 -0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.198 8.075 -0.405 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.067 8.932 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.394 5.754 0.374 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.266 6.612 1.939 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.429 5.018 1.550 1.00 0.00 H new ATOM 287 N SER A 23 7.013 12.987 0.039 1.00 0.00 N ATOM 288 CA SER A 23 7.092 14.356 -0.458 1.00 0.00 C ATOM 289 C SER A 23 8.052 14.450 -1.640 1.00 0.00 C ATOM 290 O SER A 23 8.015 15.410 -2.410 1.00 0.00 O ATOM 291 CB SER A 23 7.545 15.300 0.657 1.00 0.00 C ATOM 292 OG SER A 23 7.774 16.606 0.158 1.00 0.00 O ATOM 0 H SER A 23 7.896 12.612 0.385 1.00 0.00 H new ATOM 0 HA SER A 23 6.098 14.652 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.787 15.334 1.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.457 14.917 1.114 1.00 0.00 H new ATOM 0 HG SER A 23 8.061 17.190 0.890 1.00 0.00 H new ATOM 298 N ARG A 24 8.911 13.445 -1.778 1.00 0.00 N ATOM 299 CA ARG A 24 9.882 13.414 -2.865 1.00 0.00 C ATOM 300 C ARG A 24 9.912 12.040 -3.528 1.00 0.00 C ATOM 301 O ARG A 24 9.572 11.033 -2.907 1.00 0.00 O ATOM 302 CB ARG A 24 11.276 13.770 -2.343 1.00 0.00 C ATOM 303 CG ARG A 24 12.394 13.441 -3.318 1.00 0.00 C ATOM 304 CD ARG A 24 13.762 13.684 -2.700 1.00 0.00 C ATOM 305 NE ARG A 24 14.017 15.104 -2.475 1.00 0.00 N ATOM 306 CZ ARG A 24 15.229 15.612 -2.285 1.00 0.00 C ATOM 307 NH1 ARG A 24 16.292 14.820 -2.293 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.380 16.916 -2.087 1.00 0.00 N ATOM 0 H ARG A 24 8.954 12.642 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 24 9.580 14.151 -3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.308 14.835 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.452 13.237 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.313 12.399 -3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.286 14.049 -4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.832 13.149 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.533 13.277 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 24 13.220 15.741 -2.463 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.180 13.818 -2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.222 15.213 -2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.565 17.529 -2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.311 17.305 -1.941 1.00 0.00 H new ATOM 322 N ARG A 25 10.320 12.008 -4.792 1.00 0.00 N ATOM 323 CA ARG A 25 10.393 10.758 -5.540 1.00 0.00 C ATOM 324 C ARG A 25 11.294 9.752 -4.831 1.00 0.00 C ATOM 325 O ARG A 25 10.847 8.678 -4.428 1.00 0.00 O ATOM 326 CB ARG A 25 10.912 11.015 -6.956 1.00 0.00 C ATOM 327 CG ARG A 25 9.941 11.794 -7.828 1.00 0.00 C ATOM 328 CD ARG A 25 10.319 11.705 -9.299 1.00 0.00 C ATOM 329 NE ARG A 25 11.354 12.671 -9.658 1.00 0.00 N ATOM 330 CZ ARG A 25 12.146 12.540 -10.716 1.00 0.00 C ATOM 331 NH1 ARG A 25 12.022 11.489 -11.515 1.00 0.00 N ATOM 332 NH2 ARG A 25 13.065 13.461 -10.977 1.00 0.00 N ATOM 0 H ARG A 25 10.605 12.833 -5.320 1.00 0.00 H new ATOM 0 HA ARG A 25 9.388 10.341 -5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.853 11.563 -6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.130 10.059 -7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.932 11.407 -7.686 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.928 12.839 -7.517 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.670 10.698 -9.523 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.434 11.877 -9.912 1.00 0.00 H new ATOM 0 HE ARG A 25 11.475 13.491 -9.064 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.317 10.779 -11.318 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.632 11.391 -12.327 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.164 14.271 -10.365 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.673 13.359 -11.790 1.00 0.00 H new ATOM 346 N SER A 26 12.567 10.106 -4.684 1.00 0.00 N ATOM 347 CA SER A 26 13.533 9.232 -4.028 1.00 0.00 C ATOM 348 C SER A 26 12.977 8.702 -2.709 1.00 0.00 C ATOM 349 O SER A 26 12.930 7.493 -2.485 1.00 0.00 O ATOM 350 CB SER A 26 14.843 9.982 -3.778 1.00 0.00 C ATOM 351 OG SER A 26 15.939 9.086 -3.713 1.00 0.00 O ATOM 0 H SER A 26 12.953 10.992 -5.010 1.00 0.00 H new ATOM 0 HA SER A 26 13.727 8.386 -4.687 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.009 10.707 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.772 10.543 -2.846 1.00 0.00 H new ATOM 0 HG SER A 26 16.764 9.590 -3.554 1.00 0.00 H new ATOM 357 N ALA A 27 12.558 9.616 -1.841 1.00 0.00 N ATOM 358 CA ALA A 27 12.004 9.242 -0.545 1.00 0.00 C ATOM 359 C ALA A 27 11.064 8.048 -0.675 1.00 0.00 C ATOM 360 O ALA A 27 11.037 7.170 0.188 1.00 0.00 O ATOM 361 CB ALA A 27 11.277 10.424 0.079 1.00 0.00 C ATOM 0 H ALA A 27 12.591 10.621 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 27 12.829 8.953 0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.868 10.131 1.046 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.975 11.250 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.466 10.740 -0.577 1.00 0.00 H new ATOM 367 N LEU A 28 10.293 8.023 -1.756 1.00 0.00 N ATOM 368 CA LEU A 28 9.350 6.937 -1.998 1.00 0.00 C ATOM 369 C LEU A 28 10.041 5.756 -2.673 1.00 0.00 C ATOM 370 O LEU A 28 9.725 4.599 -2.397 1.00 0.00 O ATOM 371 CB LEU A 28 8.189 7.427 -2.866 1.00 0.00 C ATOM 372 CG LEU A 28 7.401 6.345 -3.605 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.726 5.406 -2.617 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.372 6.975 -4.532 1.00 0.00 C ATOM 0 H LEU A 28 10.302 8.742 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 28 8.961 6.605 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.498 7.983 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.582 8.128 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 28 8.098 5.764 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.170 4.643 -3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.482 4.929 -1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.041 5.973 -1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.820 6.190 -5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.679 7.581 -3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.878 7.605 -5.263 1.00 0.00 H new ATOM 386 N ASN A 29 10.986 6.056 -3.557 1.00 0.00 N ATOM 387 CA ASN A 29 11.723 5.019 -4.270 1.00 0.00 C ATOM 388 C ASN A 29 12.527 4.159 -3.300 1.00 0.00 C ATOM 389 O ASN A 29 12.701 2.959 -3.515 1.00 0.00 O ATOM 390 CB ASN A 29 12.658 5.649 -5.305 1.00 0.00 C ATOM 391 CG ASN A 29 11.911 6.172 -6.517 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.129 5.450 -7.137 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.148 7.432 -6.860 1.00 0.00 N ATOM 0 H ASN A 29 11.260 7.009 -3.797 1.00 0.00 H new ATOM 0 HA ASN A 29 11.002 4.382 -4.781 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.210 6.466 -4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.392 4.910 -5.625 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.674 7.839 -7.666 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.804 7.994 -6.317 1.00 0.00 H new ATOM 400 N VAL A 30 13.014 4.779 -2.230 1.00 0.00 N ATOM 401 CA VAL A 30 13.798 4.071 -1.225 1.00 0.00 C ATOM 402 C VAL A 30 12.923 3.120 -0.416 1.00 0.00 C ATOM 403 O VAL A 30 13.315 1.989 -0.130 1.00 0.00 O ATOM 404 CB VAL A 30 14.497 5.051 -0.265 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.492 6.024 0.331 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.230 4.291 0.830 1.00 0.00 C ATOM 0 H VAL A 30 12.879 5.771 -2.037 1.00 0.00 H new ATOM 0 HA VAL A 30 14.555 3.497 -1.760 1.00 0.00 H new ATOM 0 HB VAL A 30 15.230 5.626 -0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.005 6.708 1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.017 6.592 -0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.733 5.470 0.883 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.718 4.999 1.500 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.518 3.689 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.980 3.639 0.381 1.00 0.00 H new ATOM 416 N HIS A 31 11.733 3.588 -0.049 1.00 0.00 N ATOM 417 CA HIS A 31 10.801 2.779 0.728 1.00 0.00 C ATOM 418 C HIS A 31 10.324 1.575 -0.078 1.00 0.00 C ATOM 419 O HIS A 31 9.846 0.588 0.483 1.00 0.00 O ATOM 420 CB HIS A 31 9.602 3.622 1.164 1.00 0.00 C ATOM 421 CG HIS A 31 8.383 2.812 1.482 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.128 2.297 2.735 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.346 2.429 0.701 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.987 1.632 2.711 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.492 1.697 1.488 1.00 0.00 N ATOM 0 H HIS A 31 11.393 4.522 -0.277 1.00 0.00 H new ATOM 0 HA HIS A 31 11.323 2.418 1.614 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.879 4.206 2.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.360 4.331 0.373 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.215 2.657 -0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.535 1.122 3.549 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.618 1.272 1.179 1.00 0.00 H new ATOM 433 N HIS A 32 10.458 1.662 -1.398 1.00 0.00 N ATOM 434 CA HIS A 32 10.040 0.579 -2.282 1.00 0.00 C ATOM 435 C HIS A 32 10.916 -0.654 -2.081 1.00 0.00 C ATOM 436 O HIS A 32 10.427 -1.784 -2.086 1.00 0.00 O ATOM 437 CB HIS A 32 10.102 1.031 -3.741 1.00 0.00 C ATOM 438 CG HIS A 32 8.825 1.638 -4.235 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.482 1.688 -5.569 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.805 2.222 -3.563 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.307 2.278 -5.698 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.874 2.611 -4.495 1.00 0.00 N ATOM 0 H HIS A 32 10.852 2.471 -1.879 1.00 0.00 H new ATOM 0 HA HIS A 32 9.011 0.317 -2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.907 1.757 -3.854 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.354 0.175 -4.367 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.047 1.326 -6.337 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.736 2.357 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.789 2.458 -6.628 1.00 0.00 H new ATOM 450 N LYS A 33 12.214 -0.430 -1.905 1.00 0.00 N ATOM 451 CA LYS A 33 13.159 -1.521 -1.702 1.00 0.00 C ATOM 452 C LYS A 33 12.735 -2.397 -0.527 1.00 0.00 C ATOM 453 O LYS A 33 13.126 -3.561 -0.434 1.00 0.00 O ATOM 454 CB LYS A 33 14.565 -0.968 -1.458 1.00 0.00 C ATOM 455 CG LYS A 33 15.339 -0.688 -2.734 1.00 0.00 C ATOM 456 CD LYS A 33 15.132 0.740 -3.211 1.00 0.00 C ATOM 457 CE LYS A 33 16.175 1.679 -2.626 1.00 0.00 C ATOM 458 NZ LYS A 33 16.365 2.891 -3.470 1.00 0.00 N ATOM 0 H LYS A 33 12.636 0.499 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 33 13.168 -2.133 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.489 -0.047 -0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.126 -1.679 -0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.401 -0.865 -2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.022 -1.382 -3.512 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.182 0.772 -4.299 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.136 1.079 -2.927 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.872 1.979 -1.623 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.124 1.152 -2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.909 3.601 -2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.882 2.634 -4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.437 3.285 -3.725 1.00 0.00 H new ATOM 472 N LEU A 34 11.932 -1.831 0.367 1.00 0.00 N ATOM 473 CA LEU A 34 11.453 -2.561 1.536 1.00 0.00 C ATOM 474 C LEU A 34 10.416 -3.606 1.138 1.00 0.00 C ATOM 475 O LEU A 34 10.409 -4.720 1.664 1.00 0.00 O ATOM 476 CB LEU A 34 10.852 -1.592 2.556 1.00 0.00 C ATOM 477 CG LEU A 34 11.797 -0.522 3.103 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.025 0.509 3.912 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.889 -1.158 3.951 1.00 0.00 C ATOM 0 H LEU A 34 11.599 -0.869 0.305 1.00 0.00 H new ATOM 0 HA LEU A 34 12.303 -3.073 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.999 -1.094 2.095 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.467 -2.172 3.395 1.00 0.00 H new ATOM 0 HG LEU A 34 12.267 -0.015 2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.714 1.263 4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.280 0.987 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.527 0.017 4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.552 -0.382 4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.436 -1.691 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.462 -1.858 3.342 1.00 0.00 H new ATOM 491 N HIS A 35 9.543 -3.241 0.205 1.00 0.00 N ATOM 492 CA HIS A 35 8.503 -4.148 -0.266 1.00 0.00 C ATOM 493 C HIS A 35 9.112 -5.332 -1.012 1.00 0.00 C ATOM 494 O HIS A 35 8.911 -6.487 -0.636 1.00 0.00 O ATOM 495 CB HIS A 35 7.523 -3.407 -1.176 1.00 0.00 C ATOM 496 CG HIS A 35 6.435 -2.696 -0.432 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.291 -3.326 0.010 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.322 -1.402 -0.050 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.520 -2.449 0.630 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.124 -1.275 0.607 1.00 0.00 N ATOM 0 H HIS A 35 9.535 -2.323 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 35 7.965 -4.526 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.074 -2.683 -1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.073 -4.119 -1.868 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.041 -0.616 -0.229 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.560 -2.657 1.079 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.759 -0.413 1.012 1.00 0.00 H new