USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 15 CYS SG : rot 8:sc= -1.49 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.515 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.81! K(o=-8.5!,f=-10) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -1.64 F(o=-9.3!,f=-8.5) USER MOD Set 2.1: A 13 SER OG : rot 36:sc= 0.686 USER MOD Set 2.2: A 25 SER OG : rot -7:sc= 0.552 USER MOD Single : A 16 GLN : amide:sc= -2.99! C(o=-3!,f=-7.8!) USER MOD Single : A 20 LYS NZ :NH3+ -109:sc= 0.729 (180deg=0.0219) USER MOD Single : A 24 HIS : no HD1:sc= -5.04! C(o=-5!,f=-6.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.476 K(o=-0.48,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.924 2.374 2.015 1.00 0.00 N ATOM 137 CA SER A 13 -3.565 1.870 1.859 1.00 0.00 C ATOM 138 C SER A 13 -3.502 0.375 2.157 1.00 0.00 C ATOM 139 O SER A 13 -2.792 -0.057 3.065 1.00 0.00 O ATOM 140 CB SER A 13 -2.609 2.627 2.783 1.00 0.00 C ATOM 141 OG SER A 13 -2.817 4.026 2.698 1.00 0.00 O ATOM 0 HA SER A 13 -3.261 2.029 0.824 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.755 2.297 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.579 2.393 2.516 1.00 0.00 H new ATOM 0 HG SER A 13 -3.773 4.208 2.579 1.00 0.00 H new ATOM 147 N GLU A 14 -4.250 -0.408 1.386 1.00 0.00 N ATOM 148 CA GLU A 14 -4.280 -1.854 1.568 1.00 0.00 C ATOM 149 C GLU A 14 -3.085 -2.513 0.886 1.00 0.00 C ATOM 150 O GLU A 14 -2.705 -2.140 -0.224 1.00 0.00 O ATOM 151 CB GLU A 14 -5.582 -2.433 1.012 1.00 0.00 C ATOM 152 CG GLU A 14 -5.580 -3.949 0.911 1.00 0.00 C ATOM 153 CD GLU A 14 -6.683 -4.476 0.014 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.826 -4.615 0.499 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.405 -4.749 -1.172 1.00 0.00 O ATOM 0 H GLU A 14 -4.843 -0.065 0.630 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.226 -2.061 2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.410 -2.121 1.649 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.764 -2.012 0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.615 -4.282 0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.692 -4.376 1.908 1.00 0.00 H new ATOM 162 N CYS A 15 -2.495 -3.496 1.559 1.00 0.00 N ATOM 163 CA CYS A 15 -1.343 -4.208 1.020 1.00 0.00 C ATOM 164 C CYS A 15 -1.771 -5.201 -0.057 1.00 0.00 C ATOM 165 O CYS A 15 -2.086 -6.354 0.239 1.00 0.00 O ATOM 166 CB CYS A 15 -0.601 -4.941 2.139 1.00 0.00 C ATOM 167 SG CYS A 15 1.103 -5.422 1.711 1.00 0.00 S ATOM 0 H CYS A 15 -2.796 -3.817 2.479 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.674 -3.476 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.576 -4.303 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.163 -5.835 2.408 1.00 0.00 H new ATOM 0 HG CYS A 15 1.431 -4.889 0.572 1.00 0.00 H new ATOM 172 N GLN A 16 -1.781 -4.745 -1.305 1.00 0.00 N ATOM 173 CA GLN A 16 -2.171 -5.593 -2.425 1.00 0.00 C ATOM 174 C GLN A 16 -1.416 -6.917 -2.394 1.00 0.00 C ATOM 175 O GLN A 16 -1.833 -7.895 -3.014 1.00 0.00 O ATOM 176 CB GLN A 16 -1.911 -4.875 -3.751 1.00 0.00 C ATOM 177 CG GLN A 16 -0.467 -4.437 -3.932 1.00 0.00 C ATOM 178 CD GLN A 16 0.395 -5.513 -4.562 1.00 0.00 C ATOM 179 OE1 GLN A 16 0.083 -6.702 -4.478 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.486 -5.102 -5.197 1.00 0.00 N ATOM 0 H GLN A 16 -1.524 -3.793 -1.566 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.237 -5.801 -2.336 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.187 -5.536 -4.573 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.558 -4.000 -3.814 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.438 -3.543 -4.555 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.050 -4.164 -2.963 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.706 -4.107 -5.242 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.105 -5.781 -5.640 1.00 0.00 H new ATOM 189 N GLU A 17 -0.302 -6.941 -1.668 1.00 0.00 N ATOM 190 CA GLU A 17 0.511 -8.146 -1.558 1.00 0.00 C ATOM 191 C GLU A 17 -0.253 -9.255 -0.840 1.00 0.00 C ATOM 192 O GLU A 17 -0.420 -10.353 -1.370 1.00 0.00 O ATOM 193 CB GLU A 17 1.813 -7.843 -0.812 1.00 0.00 C ATOM 194 CG GLU A 17 2.694 -6.824 -1.515 1.00 0.00 C ATOM 195 CD GLU A 17 3.535 -6.015 -0.547 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.621 -6.496 -0.161 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.109 -4.901 -0.177 1.00 0.00 O ATOM 0 H GLU A 17 0.057 -6.140 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 17 0.748 -8.486 -2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.573 -7.476 0.186 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.373 -8.769 -0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.349 -7.339 -2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.068 -6.149 -2.099 1.00 0.00 H new ATOM 204 N CYS A 18 -0.714 -8.959 0.371 1.00 0.00 N ATOM 205 CA CYS A 18 -1.460 -9.929 1.164 1.00 0.00 C ATOM 206 C CYS A 18 -2.931 -9.538 1.259 1.00 0.00 C ATOM 207 O CYS A 18 -3.817 -10.388 1.181 1.00 0.00 O ATOM 208 CB CYS A 18 -0.859 -10.042 2.567 1.00 0.00 C ATOM 209 SG CYS A 18 -0.708 -8.450 3.441 1.00 0.00 S ATOM 0 H CYS A 18 -0.584 -8.055 0.825 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.391 -10.897 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.477 -10.714 3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.128 -10.499 2.492 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.077 -7.599 2.687 1.00 0.00 H new ATOM 214 N GLY A 19 -3.185 -8.244 1.427 1.00 0.00 N ATOM 215 CA GLY A 19 -4.550 -7.762 1.530 1.00 0.00 C ATOM 216 C GLY A 19 -4.861 -7.189 2.898 1.00 0.00 C ATOM 217 O GLY A 19 -5.961 -7.372 3.421 1.00 0.00 O ATOM 0 H GLY A 19 -2.469 -7.520 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.720 -6.997 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.238 -8.580 1.317 1.00 0.00 H new ATOM 221 N LYS A 20 -3.891 -6.495 3.482 1.00 0.00 N ATOM 222 CA LYS A 20 -4.065 -5.893 4.799 1.00 0.00 C ATOM 223 C LYS A 20 -4.340 -4.397 4.681 1.00 0.00 C ATOM 224 O LYS A 20 -3.497 -3.638 4.204 1.00 0.00 O ATOM 225 CB LYS A 20 -2.821 -6.128 5.658 1.00 0.00 C ATOM 226 CG LYS A 20 -3.114 -6.190 7.148 1.00 0.00 C ATOM 227 CD LYS A 20 -2.081 -7.027 7.884 1.00 0.00 C ATOM 228 CE LYS A 20 -2.189 -6.845 9.390 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.642 -5.532 9.831 1.00 0.00 N ATOM 0 H LYS A 20 -2.975 -6.335 3.064 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.923 -6.366 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.348 -7.060 5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.104 -5.329 5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.127 -5.181 7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.106 -6.612 7.308 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.217 -8.079 7.633 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.081 -6.747 7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.234 -6.923 9.691 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.652 -7.649 9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.749 -5.682 10.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.468 -4.932 9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.326 -5.064 10.459 1.00 0.00 H new ATOM 243 N ILE A 21 -5.523 -3.982 5.121 1.00 0.00 N ATOM 244 CA ILE A 21 -5.907 -2.576 5.067 1.00 0.00 C ATOM 245 C ILE A 21 -5.277 -1.790 6.212 1.00 0.00 C ATOM 246 O ILE A 21 -5.295 -2.228 7.363 1.00 0.00 O ATOM 247 CB ILE A 21 -7.436 -2.408 5.123 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.096 -3.147 3.957 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.808 -0.933 5.100 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.397 -4.599 4.255 1.00 0.00 C ATOM 0 H ILE A 21 -6.232 -4.598 5.519 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.542 -2.185 4.117 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.800 -2.840 6.055 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.024 -2.639 3.694 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.443 -3.091 3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.892 -0.831 5.140 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.364 -0.432 5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.434 -0.478 4.183 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.864 -5.060 3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.470 -5.122 4.489 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.075 -4.663 5.106 1.00 0.00 H new ATOM 262 N PHE A 22 -4.723 -0.627 5.889 1.00 0.00 N ATOM 263 CA PHE A 22 -4.089 0.222 6.891 1.00 0.00 C ATOM 264 C PHE A 22 -4.661 1.636 6.848 1.00 0.00 C ATOM 265 O PHE A 22 -4.830 2.216 5.775 1.00 0.00 O ATOM 266 CB PHE A 22 -2.575 0.265 6.670 1.00 0.00 C ATOM 267 CG PHE A 22 -1.906 -1.068 6.843 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.541 -1.516 8.102 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.641 -1.873 5.747 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.925 -2.743 8.266 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.026 -3.101 5.904 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.666 -3.536 7.165 1.00 0.00 C ATOM 0 H PHE A 22 -4.700 -0.250 4.941 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.294 -0.204 7.873 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.373 0.636 5.665 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.134 0.977 7.368 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.740 -0.899 8.966 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.918 -1.537 4.759 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.647 -3.081 9.253 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.827 -3.720 5.042 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.183 -4.494 7.290 1.00 0.00 H new ATOM 282 N ARG A 23 -4.957 2.184 8.022 1.00 0.00 N ATOM 283 CA ARG A 23 -5.512 3.529 8.118 1.00 0.00 C ATOM 284 C ARG A 23 -4.749 4.498 7.220 1.00 0.00 C ATOM 285 O ARG A 23 -5.271 4.964 6.207 1.00 0.00 O ATOM 286 CB ARG A 23 -5.468 4.019 9.567 1.00 0.00 C ATOM 287 CG ARG A 23 -6.500 5.090 9.879 1.00 0.00 C ATOM 288 CD ARG A 23 -7.881 4.490 10.088 1.00 0.00 C ATOM 289 NE ARG A 23 -8.919 5.515 10.157 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.389 6.157 9.093 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.917 5.881 7.885 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.335 7.077 9.236 1.00 0.00 N ATOM 0 H ARG A 23 -4.822 1.718 8.919 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.549 3.491 7.785 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.624 3.171 10.233 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.474 4.412 9.779 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.200 5.636 10.774 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.535 5.811 9.063 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.105 3.802 9.272 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.887 3.906 11.008 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.304 5.751 11.072 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.191 5.174 7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.280 6.376 7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.702 7.292 10.163 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.695 7.569 8.419 1.00 0.00 H new ATOM 306 N HIS A 24 -3.510 4.797 7.598 1.00 0.00 N ATOM 307 CA HIS A 24 -2.675 5.711 6.827 1.00 0.00 C ATOM 308 C HIS A 24 -1.545 4.958 6.131 1.00 0.00 C ATOM 309 O HIS A 24 -0.985 4.010 6.683 1.00 0.00 O ATOM 310 CB HIS A 24 -2.096 6.797 7.734 1.00 0.00 C ATOM 311 CG HIS A 24 -1.726 6.302 9.099 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.428 6.030 9.474 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.493 6.033 10.181 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.412 5.613 10.728 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.653 5.606 11.180 1.00 0.00 N ATOM 0 H HIS A 24 -3.062 4.420 8.433 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.300 6.179 6.066 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.212 7.223 7.259 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.824 7.602 7.833 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.566 6.135 10.247 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.466 5.327 11.288 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.941 5.329 12.118 1.00 0.00 H new ATOM 323 N SER A 25 -1.215 5.385 4.917 1.00 0.00 N ATOM 324 CA SER A 25 -0.155 4.748 4.144 1.00 0.00 C ATOM 325 C SER A 25 0.994 4.317 5.050 1.00 0.00 C ATOM 326 O SER A 25 1.412 3.159 5.033 1.00 0.00 O ATOM 327 CB SER A 25 0.362 5.701 3.065 1.00 0.00 C ATOM 328 OG SER A 25 -0.618 5.919 2.065 1.00 0.00 O ATOM 0 H SER A 25 -1.666 6.170 4.447 1.00 0.00 H new ATOM 0 HA SER A 25 -0.571 3.861 3.666 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.641 6.652 3.519 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.263 5.288 2.612 1.00 0.00 H new ATOM 0 HG SER A 25 -1.378 5.319 2.216 1.00 0.00 H new ATOM 334 N SER A 26 1.501 5.257 5.841 1.00 0.00 N ATOM 335 CA SER A 26 2.604 4.977 6.752 1.00 0.00 C ATOM 336 C SER A 26 2.508 3.557 7.302 1.00 0.00 C ATOM 337 O SER A 26 3.443 2.765 7.176 1.00 0.00 O ATOM 338 CB SER A 26 2.609 5.983 7.905 1.00 0.00 C ATOM 339 OG SER A 26 2.703 7.312 7.423 1.00 0.00 O ATOM 0 H SER A 26 1.165 6.220 5.869 1.00 0.00 H new ATOM 0 HA SER A 26 3.536 5.070 6.194 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.699 5.870 8.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.447 5.774 8.570 1.00 0.00 H new ATOM 0 HG SER A 26 2.703 7.935 8.179 1.00 0.00 H new ATOM 345 N LEU A 27 1.371 3.241 7.911 1.00 0.00 N ATOM 346 CA LEU A 27 1.150 1.916 8.481 1.00 0.00 C ATOM 347 C LEU A 27 1.514 0.826 7.479 1.00 0.00 C ATOM 348 O LEU A 27 2.218 -0.128 7.811 1.00 0.00 O ATOM 349 CB LEU A 27 -0.309 1.762 8.913 1.00 0.00 C ATOM 350 CG LEU A 27 -0.647 2.250 10.322 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.151 2.227 10.549 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.064 1.400 11.365 1.00 0.00 C ATOM 0 H LEU A 27 0.587 3.884 8.023 1.00 0.00 H new ATOM 0 HA LEU A 27 1.793 1.811 9.354 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.936 2.302 8.203 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.579 0.709 8.840 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.301 3.279 10.422 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.372 2.578 11.557 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.638 2.878 9.823 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.521 1.209 10.429 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.188 1.761 12.362 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.252 0.362 11.265 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.142 1.467 11.216 1.00 0.00 H new ATOM 364 N LEU A 28 1.030 0.973 6.250 1.00 0.00 N ATOM 365 CA LEU A 28 1.306 0.002 5.197 1.00 0.00 C ATOM 366 C LEU A 28 2.784 0.012 4.821 1.00 0.00 C ATOM 367 O LEU A 28 3.356 -1.025 4.482 1.00 0.00 O ATOM 368 CB LEU A 28 0.452 0.300 3.964 1.00 0.00 C ATOM 369 CG LEU A 28 0.952 -0.287 2.643 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.747 -1.794 2.618 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.244 0.369 1.467 1.00 0.00 C ATOM 0 H LEU A 28 0.444 1.756 5.958 1.00 0.00 H new ATOM 0 HA LEU A 28 1.053 -0.989 5.575 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.556 -0.073 4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.376 1.382 3.852 1.00 0.00 H new ATOM 0 HG LEU A 28 2.020 -0.085 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.108 -2.195 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.300 -2.250 3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.314 -2.019 2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.612 -0.061 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.829 0.197 1.547 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.442 1.441 1.475 1.00 0.00 H new ATOM 383 N ILE A 29 3.398 1.188 4.884 1.00 0.00 N ATOM 384 CA ILE A 29 4.810 1.332 4.553 1.00 0.00 C ATOM 385 C ILE A 29 5.679 0.477 5.469 1.00 0.00 C ATOM 386 O ILE A 29 6.623 -0.170 5.018 1.00 0.00 O ATOM 387 CB ILE A 29 5.266 2.800 4.655 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.471 3.672 3.681 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.758 2.911 4.379 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.859 5.133 3.725 1.00 0.00 C ATOM 0 H ILE A 29 2.939 2.056 5.161 1.00 0.00 H new ATOM 0 HA ILE A 29 4.929 0.994 3.523 1.00 0.00 H new ATOM 0 HB ILE A 29 5.077 3.155 5.668 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.616 3.296 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.409 3.579 3.907 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.065 3.954 4.455 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.308 2.317 5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.971 2.542 3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.256 5.691 3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.688 5.525 4.728 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.914 5.237 3.470 1.00 0.00 H new ATOM 402 N GLU A 30 5.352 0.478 6.758 1.00 0.00 N ATOM 403 CA GLU A 30 6.102 -0.299 7.737 1.00 0.00 C ATOM 404 C GLU A 30 5.798 -1.788 7.598 1.00 0.00 C ATOM 405 O GLU A 30 6.668 -2.633 7.812 1.00 0.00 O ATOM 406 CB GLU A 30 5.772 0.170 9.155 1.00 0.00 C ATOM 407 CG GLU A 30 6.324 1.547 9.485 1.00 0.00 C ATOM 408 CD GLU A 30 7.792 1.687 9.130 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.606 0.893 9.645 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.125 2.591 8.336 1.00 0.00 O ATOM 0 H GLU A 30 4.573 1.008 7.148 1.00 0.00 H new ATOM 0 HA GLU A 30 7.164 -0.144 7.549 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.689 0.182 9.282 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.169 -0.552 9.869 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.750 2.303 8.948 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.191 1.742 10.549 1.00 0.00 H new ATOM 417 N HIS A 31 4.557 -2.102 7.240 1.00 0.00 N ATOM 418 CA HIS A 31 4.138 -3.489 7.073 1.00 0.00 C ATOM 419 C HIS A 31 4.791 -4.109 5.842 1.00 0.00 C ATOM 420 O HIS A 31 5.277 -5.239 5.890 1.00 0.00 O ATOM 421 CB HIS A 31 2.616 -3.572 6.953 1.00 0.00 C ATOM 422 CG HIS A 31 2.135 -4.824 6.285 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.731 -5.941 6.984 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.994 -5.130 4.974 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.363 -6.882 6.132 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.512 -6.414 4.906 1.00 0.00 N ATOM 0 H HIS A 31 3.825 -1.415 7.060 1.00 0.00 H new ATOM 0 HA HIS A 31 4.457 -4.048 7.952 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.177 -3.510 7.949 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.256 -2.709 6.392 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.718 -6.028 8.000 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.219 -4.485 4.138 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.002 -7.866 6.394 1.00 0.00 H new ATOM 434 N GLN A 32 4.798 -3.364 4.742 1.00 0.00 N ATOM 435 CA GLN A 32 5.391 -3.842 3.499 1.00 0.00 C ATOM 436 C GLN A 32 6.796 -4.384 3.739 1.00 0.00 C ATOM 437 O GLN A 32 7.153 -5.453 3.244 1.00 0.00 O ATOM 438 CB GLN A 32 5.435 -2.717 2.463 1.00 0.00 C ATOM 439 CG GLN A 32 4.109 -2.490 1.755 1.00 0.00 C ATOM 440 CD GLN A 32 4.273 -1.797 0.417 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.361 -1.788 -0.161 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.192 -1.211 -0.084 1.00 0.00 N ATOM 0 H GLN A 32 4.400 -2.427 4.686 1.00 0.00 H new ATOM 0 HA GLN A 32 4.769 -4.652 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.738 -1.793 2.955 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.199 -2.948 1.721 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.613 -3.449 1.605 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.459 -1.891 2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.311 -1.243 0.429 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.243 -0.729 -0.981 1.00 0.00 H new ATOM 451 N ALA A 33 7.590 -3.638 4.500 1.00 0.00 N ATOM 452 CA ALA A 33 8.956 -4.044 4.807 1.00 0.00 C ATOM 453 C ALA A 33 9.026 -5.532 5.133 1.00 0.00 C ATOM 454 O ALA A 33 9.970 -6.220 4.742 1.00 0.00 O ATOM 455 CB ALA A 33 9.504 -3.222 5.964 1.00 0.00 C ATOM 0 H ALA A 33 7.311 -2.749 4.915 1.00 0.00 H new ATOM 0 HA ALA A 33 9.570 -3.863 3.925 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.525 -3.536 6.182 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.499 -2.166 5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.881 -3.374 6.846 1.00 0.00 H new ATOM 461 N LEU A 34 8.023 -6.023 5.853 1.00 0.00 N ATOM 462 CA LEU A 34 7.971 -7.431 6.232 1.00 0.00 C ATOM 463 C LEU A 34 8.089 -8.330 5.006 1.00 0.00 C ATOM 464 O LEU A 34 8.786 -9.345 5.032 1.00 0.00 O ATOM 465 CB LEU A 34 6.669 -7.731 6.977 1.00 0.00 C ATOM 466 CG LEU A 34 5.480 -8.144 6.109 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.594 -9.607 5.709 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.171 -7.890 6.841 1.00 0.00 C ATOM 0 H LEU A 34 7.235 -5.467 6.186 1.00 0.00 H new ATOM 0 HA LEU A 34 8.815 -7.636 6.891 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.861 -8.526 7.698 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.387 -6.845 7.547 1.00 0.00 H new ATOM 0 HG LEU A 34 5.489 -7.539 5.203 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.739 -9.883 5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.514 -9.759 5.144 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.611 -10.229 6.604 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.336 -8.190 6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.152 -8.469 7.764 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.085 -6.829 7.076 1.00 0.00 H new ATOM 480 N HIS A 35 7.404 -7.951 3.932 1.00 0.00 N ATOM 481 CA HIS A 35 7.433 -8.721 2.694 1.00 0.00 C ATOM 482 C HIS A 35 8.834 -8.725 2.090 1.00 0.00 C ATOM 483 O HIS A 35 9.367 -9.777 1.740 1.00 0.00 O ATOM 484 CB HIS A 35 6.433 -8.150 1.689 1.00 0.00 C ATOM 485 CG HIS A 35 5.004 -8.428 2.042 1.00 0.00 C ATOM 486 ND1 HIS A 35 3.936 -7.601 2.129 1.00 0.00 N flip ATOM 487 CD2 HIS A 35 4.538 -9.687 2.359 1.00 0.00 C flip ATOM 488 CE1 HIS A 35 2.856 -8.367 2.492 1.00 0.00 C flip ATOM 489 NE2 HIS A 35 3.246 -9.622 2.624 1.00 0.00 N flip ATOM 0 H HIS A 35 6.822 -7.115 3.894 1.00 0.00 H new ATOM 0 HA HIS A 35 7.154 -9.748 2.928 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.578 -7.072 1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.643 -8.566 0.704 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.934 -6.596 1.957 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.136 -10.586 2.386 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.851 -8.003 2.645 1.00 0.00 H new