USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 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 130:sc= -2.57! USER MOD Set 1.2: A 18 CYS SG : rot 163:sc= -1.14 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.4 K(o=-6.1,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.0079 K(o=-6.1,f=-7.7) USER MOD Single : A 13 TYR OH : rot 165:sc= -0.963 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.0068) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 34 SER OG : rot -85:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.306 15.549 -2.716 1.00 0.00 N ATOM 125 CA PRO A 12 -2.462 15.357 -3.899 1.00 0.00 C ATOM 126 C PRO A 12 -1.913 13.937 -3.996 1.00 0.00 C ATOM 127 O PRO A 12 -1.267 13.577 -4.980 1.00 0.00 O ATOM 128 CB PRO A 12 -1.323 16.357 -3.688 1.00 0.00 C ATOM 129 CG PRO A 12 -1.258 16.551 -2.213 1.00 0.00 C ATOM 130 CD PRO A 12 -2.671 16.422 -1.715 1.00 0.00 C ATOM 0 HA PRO A 12 -3.017 15.511 -4.825 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.381 15.972 -4.079 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.521 17.297 -4.203 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.611 15.806 -1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.845 17.529 -1.966 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.707 15.983 -0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.166 17.391 -1.655 1.00 0.00 H new ATOM 138 N TYR A 13 -2.175 13.136 -2.969 1.00 0.00 N ATOM 139 CA TYR A 13 -1.705 11.756 -2.937 1.00 0.00 C ATOM 140 C TYR A 13 -2.726 10.849 -2.258 1.00 0.00 C ATOM 141 O TYR A 13 -3.486 11.286 -1.394 1.00 0.00 O ATOM 142 CB TYR A 13 -0.363 11.669 -2.209 1.00 0.00 C ATOM 143 CG TYR A 13 0.668 12.649 -2.719 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.369 12.402 -3.893 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.943 13.822 -2.027 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.313 13.295 -4.364 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.884 14.721 -2.490 1.00 0.00 C ATOM 148 CZ TYR A 13 2.566 14.453 -3.659 1.00 0.00 C ATOM 149 OH TYR A 13 3.505 15.346 -4.123 1.00 0.00 O ATOM 0 H TYR A 13 -2.710 13.419 -2.148 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.574 11.419 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.524 11.845 -1.145 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.030 10.657 -2.309 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.173 11.496 -4.447 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.412 14.035 -1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.849 13.087 -5.278 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.085 15.629 -1.940 1.00 0.00 H new ATOM 0 HH TYR A 13 3.398 16.203 -3.660 1.00 0.00 H new ATOM 159 N LYS A 14 -2.736 9.580 -2.654 1.00 0.00 N ATOM 160 CA LYS A 14 -3.661 8.608 -2.084 1.00 0.00 C ATOM 161 C LYS A 14 -3.380 7.209 -2.622 1.00 0.00 C ATOM 162 O LYS A 14 -2.910 7.049 -3.749 1.00 0.00 O ATOM 163 CB LYS A 14 -5.106 9.004 -2.394 1.00 0.00 C ATOM 164 CG LYS A 14 -6.138 8.101 -1.741 1.00 0.00 C ATOM 165 CD LYS A 14 -7.409 8.017 -2.569 1.00 0.00 C ATOM 166 CE LYS A 14 -8.405 9.096 -2.175 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.249 8.678 -1.022 1.00 0.00 N ATOM 0 H LYS A 14 -2.113 9.201 -3.368 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.518 8.599 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.272 10.029 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.254 8.989 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.720 7.103 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.375 8.478 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.163 8.117 -3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.865 7.035 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.868 10.010 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.044 9.329 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.915 9.441 -0.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.781 7.820 -1.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.642 8.480 -0.201 1.00 0.00 H new ATOM 181 N CYS A 15 -3.672 6.198 -1.811 1.00 0.00 N ATOM 182 CA CYS A 15 -3.452 4.812 -2.206 1.00 0.00 C ATOM 183 C CYS A 15 -4.691 4.236 -2.884 1.00 0.00 C ATOM 184 O CYS A 15 -5.800 4.742 -2.708 1.00 0.00 O ATOM 185 CB CYS A 15 -3.083 3.964 -0.987 1.00 0.00 C ATOM 186 SG CYS A 15 -3.395 2.182 -1.198 1.00 0.00 S ATOM 0 H CYS A 15 -4.062 6.313 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.627 4.790 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.027 4.113 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.647 4.321 -0.125 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.332 1.513 -0.862 1.00 0.00 H new ATOM 191 N SER A 16 -4.496 3.174 -3.659 1.00 0.00 N ATOM 192 CA SER A 16 -5.597 2.530 -4.366 1.00 0.00 C ATOM 193 C SER A 16 -5.974 1.210 -3.699 1.00 0.00 C ATOM 194 O SER A 16 -7.147 0.839 -3.650 1.00 0.00 O ATOM 195 CB SER A 16 -5.219 2.286 -5.828 1.00 0.00 C ATOM 196 OG SER A 16 -5.245 3.494 -6.570 1.00 0.00 O ATOM 0 H SER A 16 -3.585 2.741 -3.813 1.00 0.00 H new ATOM 0 HA SER A 16 -6.459 3.196 -4.327 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.224 1.844 -5.881 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.910 1.569 -6.271 1.00 0.00 H new ATOM 0 HG SER A 16 -4.998 3.312 -7.501 1.00 0.00 H new ATOM 202 N ASP A 17 -4.970 0.506 -3.187 1.00 0.00 N ATOM 203 CA ASP A 17 -5.194 -0.772 -2.522 1.00 0.00 C ATOM 204 C ASP A 17 -6.384 -0.688 -1.571 1.00 0.00 C ATOM 205 O ASP A 17 -7.349 -1.442 -1.699 1.00 0.00 O ATOM 206 CB ASP A 17 -3.942 -1.199 -1.756 1.00 0.00 C ATOM 207 CG ASP A 17 -4.150 -2.481 -0.975 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.721 -2.415 0.134 1.00 0.00 O ATOM 209 OD2 ASP A 17 -3.742 -3.551 -1.472 1.00 0.00 O ATOM 0 H ASP A 17 -3.994 0.799 -3.220 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.414 -1.518 -3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.119 -1.334 -2.458 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.650 -0.403 -1.071 1.00 0.00 H new ATOM 214 N CYS A 18 -6.308 0.233 -0.616 1.00 0.00 N ATOM 215 CA CYS A 18 -7.376 0.415 0.359 1.00 0.00 C ATOM 216 C CYS A 18 -8.117 1.727 0.116 1.00 0.00 C ATOM 217 O CYS A 18 -9.345 1.775 0.156 1.00 0.00 O ATOM 218 CB CYS A 18 -6.809 0.392 1.779 1.00 0.00 C ATOM 219 SG CYS A 18 -5.520 1.643 2.085 1.00 0.00 S ATOM 0 H CYS A 18 -5.517 0.865 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.082 -0.407 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.624 0.545 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.395 -0.597 1.978 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.359 1.796 3.366 1.00 0.00 H new ATOM 224 N GLY A 19 -7.358 2.790 -0.137 1.00 0.00 N ATOM 225 CA GLY A 19 -7.959 4.088 -0.383 1.00 0.00 C ATOM 226 C GLY A 19 -7.597 5.105 0.682 1.00 0.00 C ATOM 227 O GLY A 19 -8.470 5.781 1.227 1.00 0.00 O ATOM 0 H GLY A 19 -6.339 2.775 -0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.636 4.456 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.043 3.981 -0.426 1.00 0.00 H new ATOM 231 N LYS A 20 -6.307 5.213 0.980 1.00 0.00 N ATOM 232 CA LYS A 20 -5.831 6.155 1.986 1.00 0.00 C ATOM 233 C LYS A 20 -5.226 7.392 1.331 1.00 0.00 C ATOM 234 O LYS A 20 -4.223 7.303 0.623 1.00 0.00 O ATOM 235 CB LYS A 20 -4.793 5.485 2.890 1.00 0.00 C ATOM 236 CG LYS A 20 -4.693 6.113 4.270 1.00 0.00 C ATOM 237 CD LYS A 20 -4.050 5.165 5.268 1.00 0.00 C ATOM 238 CE LYS A 20 -5.023 4.084 5.716 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.683 3.557 7.067 1.00 0.00 N ATOM 0 H LYS A 20 -5.572 4.660 0.539 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.684 6.466 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.044 4.430 2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.817 5.533 2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.109 7.032 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.688 6.389 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.172 4.702 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.705 5.727 6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.035 4.489 5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.015 3.267 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.369 2.823 7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.727 3.148 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.715 4.332 7.760 1.00 0.00 H new ATOM 253 N ALA A 21 -5.841 8.545 1.572 1.00 0.00 N ATOM 254 CA ALA A 21 -5.361 9.800 1.008 1.00 0.00 C ATOM 255 C ALA A 21 -4.318 10.446 1.915 1.00 0.00 C ATOM 256 O ALA A 21 -4.479 10.483 3.135 1.00 0.00 O ATOM 257 CB ALA A 21 -6.524 10.754 0.776 1.00 0.00 C ATOM 0 H ALA A 21 -6.673 8.636 2.155 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.888 9.582 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.151 11.687 0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.233 10.301 0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.022 10.958 1.724 1.00 0.00 H new ATOM 263 N PHE A 22 -3.249 10.953 1.311 1.00 0.00 N ATOM 264 CA PHE A 22 -2.178 11.596 2.064 1.00 0.00 C ATOM 265 C PHE A 22 -1.820 12.948 1.453 1.00 0.00 C ATOM 266 O PHE A 22 -2.058 13.191 0.270 1.00 0.00 O ATOM 267 CB PHE A 22 -0.941 10.697 2.102 1.00 0.00 C ATOM 268 CG PHE A 22 -1.249 9.267 2.446 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.408 8.877 3.766 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.382 8.314 1.449 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.691 7.562 4.085 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.665 6.998 1.762 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.821 6.622 3.082 1.00 0.00 C ATOM 0 H PHE A 22 -3.101 10.931 0.302 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.531 11.759 3.082 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.447 10.730 1.131 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.235 11.094 2.832 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.310 9.608 4.554 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.263 8.603 0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.810 7.270 5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.764 6.264 0.976 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.044 5.595 3.329 1.00 0.00 H new ATOM 283 N THR A 23 -1.245 13.826 2.270 1.00 0.00 N ATOM 284 CA THR A 23 -0.855 15.153 1.813 1.00 0.00 C ATOM 285 C THR A 23 0.579 15.157 1.294 1.00 0.00 C ATOM 286 O THR A 23 0.878 15.777 0.274 1.00 0.00 O ATOM 287 CB THR A 23 -0.984 16.196 2.939 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.364 16.496 3.173 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.235 17.471 2.584 1.00 0.00 C ATOM 0 H THR A 23 -1.039 13.641 3.252 1.00 0.00 H new ATOM 0 HA THR A 23 -1.533 15.419 1.002 1.00 0.00 H new ATOM 0 HB THR A 23 -0.546 15.777 3.845 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.437 17.159 3.891 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.341 18.193 3.394 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.821 17.244 2.436 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.648 17.892 1.667 1.00 0.00 H new ATOM 297 N ARG A 24 1.461 14.460 2.003 1.00 0.00 N ATOM 298 CA ARG A 24 2.864 14.383 1.614 1.00 0.00 C ATOM 299 C ARG A 24 3.106 13.199 0.682 1.00 0.00 C ATOM 300 O ARG A 24 2.201 12.408 0.418 1.00 0.00 O ATOM 301 CB ARG A 24 3.753 14.262 2.853 1.00 0.00 C ATOM 302 CG ARG A 24 3.588 15.409 3.836 1.00 0.00 C ATOM 303 CD ARG A 24 4.458 15.216 5.068 1.00 0.00 C ATOM 304 NE ARG A 24 3.926 14.188 5.959 1.00 0.00 N ATOM 305 CZ ARG A 24 2.996 14.422 6.878 1.00 0.00 C ATOM 306 NH1 ARG A 24 2.497 15.641 7.025 1.00 0.00 N ATOM 307 NH2 ARG A 24 2.562 13.435 7.651 1.00 0.00 N ATOM 0 H ARG A 24 1.229 13.941 2.850 1.00 0.00 H new ATOM 0 HA ARG A 24 3.118 15.299 1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.528 13.324 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.795 14.212 2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.849 16.348 3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.543 15.485 4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.467 14.942 4.760 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.535 16.159 5.608 1.00 0.00 H new ATOM 0 HE ARG A 24 4.288 13.239 5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.827 16.402 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.783 15.818 7.731 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.943 12.495 7.540 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.848 13.616 8.356 1.00 0.00 H new ATOM 321 N LYS A 25 4.334 13.084 0.187 1.00 0.00 N ATOM 322 CA LYS A 25 4.697 11.997 -0.715 1.00 0.00 C ATOM 323 C LYS A 25 5.029 10.730 0.067 1.00 0.00 C ATOM 324 O LYS A 25 4.577 9.639 -0.280 1.00 0.00 O ATOM 325 CB LYS A 25 5.892 12.403 -1.581 1.00 0.00 C ATOM 326 CG LYS A 25 5.622 13.610 -2.462 1.00 0.00 C ATOM 327 CD LYS A 25 5.681 14.904 -1.669 1.00 0.00 C ATOM 328 CE LYS A 25 6.005 16.092 -2.563 1.00 0.00 C ATOM 329 NZ LYS A 25 7.473 16.325 -2.664 1.00 0.00 N ATOM 0 H LYS A 25 5.095 13.731 0.395 1.00 0.00 H new ATOM 0 HA LYS A 25 3.842 11.792 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.742 12.619 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.177 11.560 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.354 13.643 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.640 13.511 -2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.725 15.071 -1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.436 14.819 -0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.595 15.920 -3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.521 16.986 -2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.653 17.142 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.860 16.514 -1.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.932 15.482 -3.064 1.00 0.00 H new ATOM 343 N SER A 26 5.820 10.883 1.124 1.00 0.00 N ATOM 344 CA SER A 26 6.215 9.750 1.953 1.00 0.00 C ATOM 345 C SER A 26 4.989 9.045 2.528 1.00 0.00 C ATOM 346 O SER A 26 4.851 7.828 2.417 1.00 0.00 O ATOM 347 CB SER A 26 7.128 10.216 3.089 1.00 0.00 C ATOM 348 OG SER A 26 8.485 10.226 2.680 1.00 0.00 O ATOM 0 H SER A 26 6.200 11.780 1.427 1.00 0.00 H new ATOM 0 HA SER A 26 6.759 9.044 1.326 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.834 11.215 3.410 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.009 9.557 3.949 1.00 0.00 H new ATOM 0 HG SER A 26 9.048 10.529 3.423 1.00 0.00 H new ATOM 354 N GLY A 27 4.102 9.821 3.144 1.00 0.00 N ATOM 355 CA GLY A 27 2.900 9.255 3.727 1.00 0.00 C ATOM 356 C GLY A 27 2.344 8.106 2.909 1.00 0.00 C ATOM 357 O GLY A 27 1.934 7.083 3.460 1.00 0.00 O ATOM 0 H GLY A 27 4.195 10.831 3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.119 8.906 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.142 10.033 3.816 1.00 0.00 H new ATOM 361 N LEU A 28 2.329 8.273 1.592 1.00 0.00 N ATOM 362 CA LEU A 28 1.817 7.242 0.695 1.00 0.00 C ATOM 363 C LEU A 28 2.855 6.146 0.478 1.00 0.00 C ATOM 364 O LEU A 28 2.543 4.957 0.548 1.00 0.00 O ATOM 365 CB LEU A 28 1.419 7.857 -0.647 1.00 0.00 C ATOM 366 CG LEU A 28 1.158 6.871 -1.786 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.112 6.076 -1.523 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.063 7.605 -3.116 1.00 0.00 C ATOM 0 H LEU A 28 2.665 9.113 1.121 1.00 0.00 H new ATOM 0 HA LEU A 28 0.936 6.797 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.520 8.455 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.208 8.541 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 28 1.995 6.175 -1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.282 5.379 -2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.007 5.520 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.959 6.758 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.877 6.887 -3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.245 8.325 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.999 8.129 -3.310 1.00 0.00 H new ATOM 380 N HIS A 29 4.093 6.554 0.215 1.00 0.00 N ATOM 381 CA HIS A 29 5.179 5.606 -0.011 1.00 0.00 C ATOM 382 C HIS A 29 5.273 4.605 1.137 1.00 0.00 C ATOM 383 O HIS A 29 5.280 3.394 0.917 1.00 0.00 O ATOM 384 CB HIS A 29 6.507 6.348 -0.167 1.00 0.00 C ATOM 385 CG HIS A 29 6.594 7.164 -1.420 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.791 7.528 -1.999 1.00 0.00 N ATOM 387 CD2 HIS A 29 5.623 7.685 -2.206 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.553 8.240 -3.086 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.245 8.349 -3.235 1.00 0.00 N ATOM 0 H HIS A 29 4.369 7.534 0.153 1.00 0.00 H new ATOM 0 HA HIS A 29 4.967 5.059 -0.930 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.652 7.002 0.693 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.322 5.624 -0.158 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.558 7.595 -2.053 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.301 8.661 -3.741 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.774 8.845 -3.991 1.00 0.00 H new ATOM 397 N ILE A 30 5.347 5.120 2.360 1.00 0.00 N ATOM 398 CA ILE A 30 5.441 4.271 3.541 1.00 0.00 C ATOM 399 C ILE A 30 4.182 3.427 3.713 1.00 0.00 C ATOM 400 O ILE A 30 4.256 2.238 4.023 1.00 0.00 O ATOM 401 CB ILE A 30 5.665 5.104 4.817 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.952 5.923 4.697 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.719 4.198 6.038 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.078 7.005 5.746 1.00 0.00 C ATOM 0 H ILE A 30 5.344 6.120 2.559 1.00 0.00 H new ATOM 0 HA ILE A 30 6.298 3.615 3.390 1.00 0.00 H new ATOM 0 HB ILE A 30 4.828 5.792 4.936 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.808 5.253 4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.992 6.380 3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.878 4.801 6.932 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.779 3.654 6.129 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.539 3.489 5.929 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.013 7.545 5.601 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.241 7.698 5.657 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.070 6.553 6.738 1.00 0.00 H new ATOM 416 N HIS A 31 3.026 4.051 3.508 1.00 0.00 N ATOM 417 CA HIS A 31 1.749 3.357 3.638 1.00 0.00 C ATOM 418 C HIS A 31 1.666 2.186 2.663 1.00 0.00 C ATOM 419 O HIS A 31 1.127 1.130 2.993 1.00 0.00 O ATOM 420 CB HIS A 31 0.591 4.324 3.391 1.00 0.00 C ATOM 421 CG HIS A 31 -0.677 3.646 2.975 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.553 3.071 3.872 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.218 3.454 1.749 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.575 2.553 3.216 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.397 2.773 1.926 1.00 0.00 N ATOM 0 H HIS A 31 2.947 5.035 3.251 1.00 0.00 H new ATOM 0 HA HIS A 31 1.677 2.968 4.654 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.406 4.896 4.300 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.882 5.037 2.620 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.800 3.777 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.414 2.037 3.659 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.032 2.484 1.182 1.00 0.00 H new ATOM 433 N GLN A 32 2.203 2.382 1.463 1.00 0.00 N ATOM 434 CA GLN A 32 2.187 1.342 0.441 1.00 0.00 C ATOM 435 C GLN A 32 3.097 0.182 0.831 1.00 0.00 C ATOM 436 O GLN A 32 2.778 -0.980 0.582 1.00 0.00 O ATOM 437 CB GLN A 32 2.622 1.917 -0.908 1.00 0.00 C ATOM 438 CG GLN A 32 1.491 2.571 -1.684 1.00 0.00 C ATOM 439 CD GLN A 32 1.793 2.694 -3.164 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.520 3.593 -3.589 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.236 1.789 -3.960 1.00 0.00 N ATOM 0 H GLN A 32 2.654 3.250 1.175 1.00 0.00 H new ATOM 0 HA GLN A 32 1.167 0.966 0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.410 2.651 -0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.052 1.118 -1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.580 1.988 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.299 3.562 -1.273 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.640 1.061 -3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.404 1.822 -4.966 1.00 0.00 H new ATOM 450 N GLN A 33 4.232 0.506 1.442 1.00 0.00 N ATOM 451 CA GLN A 33 5.189 -0.510 1.865 1.00 0.00 C ATOM 452 C GLN A 33 4.798 -1.097 3.216 1.00 0.00 C ATOM 453 O GLN A 33 5.656 -1.396 4.046 1.00 0.00 O ATOM 454 CB GLN A 33 6.596 0.086 1.942 1.00 0.00 C ATOM 455 CG GLN A 33 7.152 0.510 0.592 1.00 0.00 C ATOM 456 CD GLN A 33 7.344 -0.659 -0.353 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.337 -1.383 -0.270 1.00 0.00 O ATOM 458 NE2 GLN A 33 6.393 -0.850 -1.260 1.00 0.00 N ATOM 0 H GLN A 33 4.511 1.464 1.655 1.00 0.00 H new ATOM 0 HA GLN A 33 5.181 -1.311 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.580 0.950 2.606 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.268 -0.647 2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.476 1.234 0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.107 1.014 0.739 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.587 -0.226 -1.293 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.469 -1.621 -1.924 1.00 0.00 H new ATOM 467 N SER A 34 3.496 -1.261 3.431 1.00 0.00 N ATOM 468 CA SER A 34 2.990 -1.809 4.684 1.00 0.00 C ATOM 469 C SER A 34 1.991 -2.932 4.422 1.00 0.00 C ATOM 470 O SER A 34 2.029 -3.976 5.072 1.00 0.00 O ATOM 471 CB SER A 34 2.331 -0.708 5.517 1.00 0.00 C ATOM 472 OG SER A 34 0.969 -0.546 5.162 1.00 0.00 O ATOM 0 H SER A 34 2.772 -1.022 2.753 1.00 0.00 H new ATOM 0 HA SER A 34 3.833 -2.219 5.239 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.407 -0.954 6.576 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.863 0.232 5.369 1.00 0.00 H new ATOM 0 HG SER A 34 0.901 0.059 4.394 1.00 0.00 H new ATOM 478 N HIS A 35 1.098 -2.708 3.463 1.00 0.00 N ATOM 479 CA HIS A 35 0.088 -3.701 3.113 1.00 0.00 C ATOM 480 C HIS A 35 0.689 -5.103 3.090 1.00 0.00 C ATOM 481 O HIS A 35 0.023 -6.081 3.432 1.00 0.00 O ATOM 482 CB HIS A 35 -0.528 -3.375 1.752 1.00 0.00 C ATOM 483 CG HIS A 35 -1.412 -2.166 1.769 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.360 -1.940 2.745 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.488 -1.113 0.922 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.981 -0.801 2.497 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.471 -0.279 1.396 1.00 0.00 N ATOM 0 H HIS A 35 1.053 -1.849 2.915 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.693 -3.672 3.873 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.272 -3.220 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.106 -4.233 1.409 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.887 -0.958 0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.772 -0.370 3.093 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.760 0.600 0.968 1.00 0.00 H new