USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 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 120:sc= -0.711 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -0.48 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.93! K(o=-5.2!,f=-8.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.0963 K(o=-5.2,f=-6.5) USER MOD Set 2.1: A 13 SER OG : rot 26:sc= 0.339 USER MOD Set 2.2: A 25 SER OG : rot -0:sc= 0.047 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -4.83! C(o=-4.8!,f=-5.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0067 USER MOD Single : A 32 GLN : amide:sc= -0.784 K(o=-0.78,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.849 2.369 1.998 1.00 0.00 N ATOM 137 CA SER A 13 -3.506 1.811 1.890 1.00 0.00 C ATOM 138 C SER A 13 -3.508 0.322 2.224 1.00 0.00 C ATOM 139 O SER A 13 -3.006 -0.090 3.269 1.00 0.00 O ATOM 140 CB SER A 13 -2.546 2.553 2.822 1.00 0.00 C ATOM 141 OG SER A 13 -2.862 3.933 2.885 1.00 0.00 O ATOM 0 HA SER A 13 -3.170 1.934 0.861 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.596 2.119 3.821 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.522 2.427 2.470 1.00 0.00 H new ATOM 0 HG SER A 13 -3.814 4.060 2.688 1.00 0.00 H new ATOM 147 N GLU A 14 -4.076 -0.478 1.328 1.00 0.00 N ATOM 148 CA GLU A 14 -4.144 -1.921 1.528 1.00 0.00 C ATOM 149 C GLU A 14 -2.969 -2.620 0.852 1.00 0.00 C ATOM 150 O GLU A 14 -2.527 -2.217 -0.224 1.00 0.00 O ATOM 151 CB GLU A 14 -5.463 -2.472 0.981 1.00 0.00 C ATOM 152 CG GLU A 14 -5.454 -3.978 0.774 1.00 0.00 C ATOM 153 CD GLU A 14 -6.714 -4.481 0.097 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.692 -4.781 0.814 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.723 -4.575 -1.148 1.00 0.00 O ATOM 0 H GLU A 14 -4.495 -0.152 0.457 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.093 -2.116 2.599 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.268 -2.213 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.685 -1.984 0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.588 -4.253 0.172 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.342 -4.473 1.739 1.00 0.00 H new ATOM 162 N CYS A 15 -2.466 -3.671 1.491 1.00 0.00 N ATOM 163 CA CYS A 15 -1.341 -4.427 0.954 1.00 0.00 C ATOM 164 C CYS A 15 -1.807 -5.407 -0.119 1.00 0.00 C ATOM 165 O CYS A 15 -2.472 -6.398 0.179 1.00 0.00 O ATOM 166 CB CYS A 15 -0.626 -5.184 2.076 1.00 0.00 C ATOM 167 SG CYS A 15 1.029 -5.794 1.623 1.00 0.00 S ATOM 0 H CYS A 15 -2.820 -4.019 2.382 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.645 -3.722 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.535 -4.528 2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.243 -6.030 2.380 1.00 0.00 H new ATOM 0 HG CYS A 15 1.917 -5.269 2.414 1.00 0.00 H new ATOM 172 N GLN A 16 -1.452 -5.120 -1.368 1.00 0.00 N ATOM 173 CA GLN A 16 -1.834 -5.976 -2.485 1.00 0.00 C ATOM 174 C GLN A 16 -1.059 -7.289 -2.455 1.00 0.00 C ATOM 175 O GLN A 16 -1.420 -8.248 -3.136 1.00 0.00 O ATOM 176 CB GLN A 16 -1.589 -5.256 -3.812 1.00 0.00 C ATOM 177 CG GLN A 16 -0.167 -4.741 -3.972 1.00 0.00 C ATOM 178 CD GLN A 16 0.160 -4.364 -5.404 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.666 -3.784 -6.109 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.370 -4.694 -5.841 1.00 0.00 N ATOM 0 H GLN A 16 -0.901 -4.303 -1.631 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.896 -6.201 -2.391 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.814 -5.937 -4.632 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.281 -4.418 -3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.025 -3.872 -3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.532 -5.505 -3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.023 -5.174 -5.221 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.647 -4.467 -6.796 1.00 0.00 H new ATOM 189 N GLU A 17 0.006 -7.324 -1.661 1.00 0.00 N ATOM 190 CA GLU A 17 0.832 -8.520 -1.543 1.00 0.00 C ATOM 191 C GLU A 17 0.122 -9.593 -0.722 1.00 0.00 C ATOM 192 O GLU A 17 0.171 -10.778 -1.053 1.00 0.00 O ATOM 193 CB GLU A 17 2.178 -8.177 -0.901 1.00 0.00 C ATOM 194 CG GLU A 17 3.210 -7.660 -1.889 1.00 0.00 C ATOM 195 CD GLU A 17 4.035 -8.772 -2.506 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.436 -9.705 -3.081 1.00 0.00 O ATOM 197 OE2 GLU A 17 5.279 -8.709 -2.415 1.00 0.00 O ATOM 0 H GLU A 17 0.317 -6.538 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 17 1.006 -8.910 -2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.021 -7.426 -0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.573 -9.065 -0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.705 -7.106 -2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.873 -6.959 -1.382 1.00 0.00 H new ATOM 204 N CYS A 18 -0.536 -9.168 0.352 1.00 0.00 N ATOM 205 CA CYS A 18 -1.255 -10.090 1.223 1.00 0.00 C ATOM 206 C CYS A 18 -2.739 -9.738 1.280 1.00 0.00 C ATOM 207 O CYS A 18 -3.599 -10.612 1.182 1.00 0.00 O ATOM 208 CB CYS A 18 -0.658 -10.064 2.631 1.00 0.00 C ATOM 209 SG CYS A 18 -0.689 -8.423 3.422 1.00 0.00 S ATOM 0 H CYS A 18 -0.586 -8.191 0.640 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.154 -11.094 0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.204 -10.768 3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.374 -10.413 2.583 1.00 0.00 H new ATOM 0 HG CYS A 18 0.030 -7.592 2.727 1.00 0.00 H new ATOM 214 N GLY A 19 -3.031 -8.451 1.439 1.00 0.00 N ATOM 215 CA GLY A 19 -4.410 -8.006 1.507 1.00 0.00 C ATOM 216 C GLY A 19 -4.768 -7.433 2.864 1.00 0.00 C ATOM 217 O GLY A 19 -5.869 -7.654 3.369 1.00 0.00 O ATOM 0 H GLY A 19 -2.337 -7.708 1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.583 -7.251 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.070 -8.844 1.284 1.00 0.00 H new ATOM 221 N LYS A 20 -3.837 -6.695 3.458 1.00 0.00 N ATOM 222 CA LYS A 20 -4.058 -6.088 4.765 1.00 0.00 C ATOM 223 C LYS A 20 -4.302 -4.588 4.634 1.00 0.00 C ATOM 224 O LYS A 20 -3.422 -3.841 4.206 1.00 0.00 O ATOM 225 CB LYS A 20 -2.857 -6.342 5.678 1.00 0.00 C ATOM 226 CG LYS A 20 -3.215 -6.392 7.154 1.00 0.00 C ATOM 227 CD LYS A 20 -2.202 -7.202 7.945 1.00 0.00 C ATOM 228 CE LYS A 20 -2.091 -6.707 9.379 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.295 -7.637 10.227 1.00 0.00 N ATOM 0 H LYS A 20 -2.920 -6.502 3.054 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.944 -6.546 5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.388 -7.284 5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.117 -5.557 5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.263 -5.379 7.552 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.206 -6.829 7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.493 -8.252 7.943 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.227 -7.140 7.461 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.627 -5.721 9.388 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.089 -6.594 9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.243 -7.264 11.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.751 -8.572 10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.335 -7.726 9.838 1.00 0.00 H new ATOM 243 N ILE A 21 -5.502 -4.153 5.006 1.00 0.00 N ATOM 244 CA ILE A 21 -5.859 -2.742 4.932 1.00 0.00 C ATOM 245 C ILE A 21 -5.183 -1.945 6.042 1.00 0.00 C ATOM 246 O ILE A 21 -5.038 -2.425 7.167 1.00 0.00 O ATOM 247 CB ILE A 21 -7.384 -2.542 5.028 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.084 -3.216 3.846 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.721 -1.060 5.076 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.432 -4.666 4.097 1.00 0.00 C ATOM 0 H ILE A 21 -6.243 -4.758 5.361 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.513 -2.379 3.964 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.740 -3.005 5.948 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.996 -2.667 3.613 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.441 -3.152 2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.802 -0.935 5.144 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.248 -0.607 5.947 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.355 -0.574 4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.925 -5.079 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.521 -5.229 4.300 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.101 -4.736 4.955 1.00 0.00 H new ATOM 262 N PHE A 22 -4.770 -0.724 5.718 1.00 0.00 N ATOM 263 CA PHE A 22 -4.109 0.142 6.688 1.00 0.00 C ATOM 264 C PHE A 22 -4.684 1.554 6.637 1.00 0.00 C ATOM 265 O PHE A 22 -4.886 2.116 5.560 1.00 0.00 O ATOM 266 CB PHE A 22 -2.603 0.182 6.423 1.00 0.00 C ATOM 267 CG PHE A 22 -1.923 -1.142 6.622 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.520 -1.546 7.885 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.686 -1.983 5.547 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.895 -2.765 8.072 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.062 -3.203 5.727 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.665 -3.593 6.991 1.00 0.00 C ATOM 0 H PHE A 22 -4.881 -0.312 4.792 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.285 -0.267 7.683 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.431 0.519 5.401 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.146 0.919 7.083 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.696 -0.901 8.733 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.993 -1.682 4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.587 -3.069 9.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.885 -3.850 4.881 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.175 -4.545 7.134 1.00 0.00 H new ATOM 282 N ARG A 23 -4.946 2.123 7.809 1.00 0.00 N ATOM 283 CA ARG A 23 -5.500 3.468 7.899 1.00 0.00 C ATOM 284 C ARG A 23 -4.753 4.426 6.976 1.00 0.00 C ATOM 285 O ARG A 23 -5.294 4.884 5.970 1.00 0.00 O ATOM 286 CB ARG A 23 -5.432 3.975 9.341 1.00 0.00 C ATOM 287 CG ARG A 23 -6.426 5.085 9.644 1.00 0.00 C ATOM 288 CD ARG A 23 -7.847 4.551 9.733 1.00 0.00 C ATOM 289 NE ARG A 23 -8.741 5.485 10.411 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.960 5.164 10.829 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.427 3.937 10.642 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.714 6.070 11.438 1.00 0.00 N ATOM 0 H ARG A 23 -4.783 1.673 8.710 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.543 3.426 7.584 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.613 3.141 10.019 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.424 4.337 9.543 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.158 5.568 10.584 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.370 5.847 8.867 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.223 4.353 8.729 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.844 3.600 10.266 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.411 6.437 10.573 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.850 3.237 10.176 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.364 3.693 10.964 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.358 7.014 11.586 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.650 5.822 11.759 1.00 0.00 H new ATOM 306 N HIS A 24 -3.506 4.726 7.326 1.00 0.00 N ATOM 307 CA HIS A 24 -2.684 5.629 6.529 1.00 0.00 C ATOM 308 C HIS A 24 -1.523 4.880 5.882 1.00 0.00 C ATOM 309 O HIS A 24 -0.980 3.938 6.460 1.00 0.00 O ATOM 310 CB HIS A 24 -2.149 6.767 7.399 1.00 0.00 C ATOM 311 CG HIS A 24 -1.803 6.344 8.793 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.508 6.127 9.215 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.592 6.099 9.866 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.516 5.766 10.485 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.768 5.741 10.904 1.00 0.00 N ATOM 0 H HIS A 24 -3.043 4.357 8.156 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.309 6.047 5.740 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.262 7.189 6.926 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.895 7.561 7.444 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.669 6.172 9.899 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.354 5.531 11.080 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.073 5.496 11.846 1.00 0.00 H new ATOM 323 N SER A 25 -1.148 5.304 4.679 1.00 0.00 N ATOM 324 CA SER A 25 -0.055 4.670 3.952 1.00 0.00 C ATOM 325 C SER A 25 1.060 4.249 4.904 1.00 0.00 C ATOM 326 O SER A 25 1.498 3.099 4.896 1.00 0.00 O ATOM 327 CB SER A 25 0.498 5.621 2.889 1.00 0.00 C ATOM 328 OG SER A 25 -0.447 5.835 1.855 1.00 0.00 O ATOM 0 H SER A 25 -1.585 6.084 4.188 1.00 0.00 H new ATOM 0 HA SER A 25 -0.447 3.778 3.463 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.760 6.574 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.415 5.208 2.468 1.00 0.00 H new ATOM 0 HG SER A 25 -1.259 5.320 2.043 1.00 0.00 H new ATOM 334 N SER A 26 1.515 5.191 5.725 1.00 0.00 N ATOM 335 CA SER A 26 2.582 4.921 6.681 1.00 0.00 C ATOM 336 C SER A 26 2.471 3.503 7.233 1.00 0.00 C ATOM 337 O SER A 26 3.335 2.660 6.987 1.00 0.00 O ATOM 338 CB SER A 26 2.534 5.932 7.829 1.00 0.00 C ATOM 339 OG SER A 26 2.480 7.260 7.337 1.00 0.00 O ATOM 0 H SER A 26 1.161 6.147 5.747 1.00 0.00 H new ATOM 0 HA SER A 26 3.535 5.016 6.161 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.662 5.737 8.454 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.413 5.811 8.462 1.00 0.00 H new ATOM 0 HG SER A 26 2.448 7.887 8.090 1.00 0.00 H new ATOM 345 N LEU A 27 1.403 3.247 7.979 1.00 0.00 N ATOM 346 CA LEU A 27 1.177 1.931 8.567 1.00 0.00 C ATOM 347 C LEU A 27 1.540 0.825 7.581 1.00 0.00 C ATOM 348 O LEU A 27 2.202 -0.149 7.941 1.00 0.00 O ATOM 349 CB LEU A 27 -0.284 1.787 8.998 1.00 0.00 C ATOM 350 CG LEU A 27 -0.644 2.386 10.358 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.152 2.530 10.494 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.085 1.528 11.483 1.00 0.00 C ATOM 0 H LEU A 27 0.679 3.933 8.192 1.00 0.00 H new ATOM 0 HA LEU A 27 1.818 1.836 9.443 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.913 2.253 8.240 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.535 0.726 9.012 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.197 3.377 10.428 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.390 2.958 11.468 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.527 3.185 9.708 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.621 1.550 10.404 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.351 1.969 12.444 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.503 0.524 11.417 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.000 1.475 11.396 1.00 0.00 H new ATOM 364 N LEU A 28 1.104 0.984 6.336 1.00 0.00 N ATOM 365 CA LEU A 28 1.385 -0.001 5.296 1.00 0.00 C ATOM 366 C LEU A 28 2.865 0.004 4.928 1.00 0.00 C ATOM 367 O LEU A 28 3.429 -1.031 4.571 1.00 0.00 O ATOM 368 CB LEU A 28 0.537 0.284 4.055 1.00 0.00 C ATOM 369 CG LEU A 28 0.993 -0.392 2.762 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.748 -1.892 2.828 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.279 0.214 1.562 1.00 0.00 C ATOM 0 H LEU A 28 0.555 1.784 6.022 1.00 0.00 H new ATOM 0 HA LEU A 28 1.130 -0.987 5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.488 -0.025 4.261 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.519 1.361 3.891 1.00 0.00 H new ATOM 0 HG LEU A 28 2.064 -0.224 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.079 -2.356 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.306 -2.315 3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.316 -2.081 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.616 -0.280 0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.797 0.078 1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.506 1.279 1.503 1.00 0.00 H new ATOM 383 N ILE A 29 3.488 1.174 5.017 1.00 0.00 N ATOM 384 CA ILE A 29 4.903 1.312 4.696 1.00 0.00 C ATOM 385 C ILE A 29 5.761 0.439 5.606 1.00 0.00 C ATOM 386 O ILE A 29 6.712 -0.198 5.155 1.00 0.00 O ATOM 387 CB ILE A 29 5.368 2.775 4.819 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.557 3.671 3.882 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.854 2.885 4.512 1.00 0.00 C ATOM 390 CD1 ILE A 29 5.011 5.114 3.882 1.00 0.00 C ATOM 0 H ILE A 29 3.035 2.040 5.309 1.00 0.00 H new ATOM 0 HA ILE A 29 5.026 0.986 3.663 1.00 0.00 H new ATOM 0 HB ILE A 29 5.203 3.109 5.843 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.624 3.277 2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.507 3.629 4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.168 3.925 4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.417 2.273 5.216 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.043 2.536 3.497 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.391 5.690 3.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.917 5.525 4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.052 5.168 3.564 1.00 0.00 H new ATOM 402 N GLU A 30 5.416 0.414 6.890 1.00 0.00 N ATOM 403 CA GLU A 30 6.154 -0.382 7.863 1.00 0.00 C ATOM 404 C GLU A 30 5.828 -1.865 7.713 1.00 0.00 C ATOM 405 O GLU A 30 6.680 -2.725 7.938 1.00 0.00 O ATOM 406 CB GLU A 30 5.830 0.082 9.285 1.00 0.00 C ATOM 407 CG GLU A 30 6.428 1.434 9.636 1.00 0.00 C ATOM 408 CD GLU A 30 7.923 1.492 9.388 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.662 0.716 10.029 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.353 2.315 8.553 1.00 0.00 O ATOM 0 H GLU A 30 4.631 0.935 7.280 1.00 0.00 H new ATOM 0 HA GLU A 30 7.219 -0.242 7.676 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.748 0.131 9.404 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.195 -0.662 9.993 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.936 2.209 9.048 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.228 1.654 10.685 1.00 0.00 H new ATOM 417 N HIS A 31 4.588 -2.156 7.332 1.00 0.00 N ATOM 418 CA HIS A 31 4.149 -3.535 7.151 1.00 0.00 C ATOM 419 C HIS A 31 4.791 -4.153 5.913 1.00 0.00 C ATOM 420 O HIS A 31 5.224 -5.305 5.937 1.00 0.00 O ATOM 421 CB HIS A 31 2.625 -3.596 7.033 1.00 0.00 C ATOM 422 CG HIS A 31 2.122 -4.864 6.414 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.804 -5.986 7.150 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.881 -5.183 5.121 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.391 -6.940 6.336 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.428 -6.479 5.099 1.00 0.00 N ATOM 0 H HIS A 31 3.870 -1.456 7.143 1.00 0.00 H new ATOM 0 HA HIS A 31 4.462 -4.107 8.024 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.187 -3.487 8.025 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.281 -2.750 6.439 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.019 -4.538 4.266 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.076 -7.930 6.632 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.163 -7.001 4.263 1.00 0.00 H new ATOM 434 N GLN A 32 4.849 -3.379 4.834 1.00 0.00 N ATOM 435 CA GLN A 32 5.438 -3.852 3.586 1.00 0.00 C ATOM 436 C GLN A 32 6.865 -4.343 3.809 1.00 0.00 C ATOM 437 O GLN A 32 7.250 -5.404 3.319 1.00 0.00 O ATOM 438 CB GLN A 32 5.427 -2.737 2.538 1.00 0.00 C ATOM 439 CG GLN A 32 4.068 -2.522 1.893 1.00 0.00 C ATOM 440 CD GLN A 32 4.171 -1.983 0.480 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.160 -2.217 -0.215 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.147 -1.257 0.047 1.00 0.00 N ATOM 0 H GLN A 32 4.496 -2.423 4.798 1.00 0.00 H new ATOM 0 HA GLN A 32 4.839 -4.687 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.749 -1.807 3.006 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.155 -2.972 1.762 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.523 -3.466 1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.487 -1.828 2.501 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.347 -1.088 0.657 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.160 -0.868 -0.896 1.00 0.00 H new ATOM 451 N ALA A 33 7.644 -3.563 4.551 1.00 0.00 N ATOM 452 CA ALA A 33 9.028 -3.919 4.840 1.00 0.00 C ATOM 453 C ALA A 33 9.152 -5.398 5.192 1.00 0.00 C ATOM 454 O ALA A 33 10.103 -6.066 4.784 1.00 0.00 O ATOM 455 CB ALA A 33 9.569 -3.058 5.972 1.00 0.00 C ATOM 0 H ALA A 33 7.340 -2.681 4.963 1.00 0.00 H new ATOM 0 HA ALA A 33 9.620 -3.735 3.943 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.603 -3.335 6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.525 -2.008 5.684 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.967 -3.214 6.867 1.00 0.00 H new ATOM 461 N LEU A 34 8.187 -5.903 5.952 1.00 0.00 N ATOM 462 CA LEU A 34 8.188 -7.304 6.360 1.00 0.00 C ATOM 463 C LEU A 34 8.277 -8.224 5.147 1.00 0.00 C ATOM 464 O LEU A 34 8.975 -9.239 5.174 1.00 0.00 O ATOM 465 CB LEU A 34 6.927 -7.623 7.165 1.00 0.00 C ATOM 466 CG LEU A 34 5.687 -7.992 6.350 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.707 -9.469 5.987 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.420 -7.649 7.121 1.00 0.00 C ATOM 0 H LEU A 34 7.394 -5.364 6.298 1.00 0.00 H new ATOM 0 HA LEU A 34 9.064 -7.473 6.987 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.151 -8.447 7.842 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.687 -6.759 7.784 1.00 0.00 H new ATOM 0 HG LEU A 34 5.696 -7.411 5.428 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.817 -9.713 5.407 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.596 -9.686 5.395 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.722 -10.067 6.898 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.548 -7.918 6.526 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.404 -8.203 8.060 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.400 -6.580 7.331 1.00 0.00 H new ATOM 480 N HIS A 35 7.568 -7.862 4.082 1.00 0.00 N ATOM 481 CA HIS A 35 7.570 -8.654 2.857 1.00 0.00 C ATOM 482 C HIS A 35 8.942 -8.622 2.191 1.00 0.00 C ATOM 483 O HIS A 35 9.453 -9.652 1.751 1.00 0.00 O ATOM 484 CB HIS A 35 6.508 -8.134 1.888 1.00 0.00 C ATOM 485 CG HIS A 35 5.104 -8.388 2.345 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.631 -9.644 2.661 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.069 -7.538 2.539 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.366 -9.555 3.029 1.00 0.00 C ATOM 489 NE2 HIS A 35 3.000 -8.288 2.964 1.00 0.00 N ATOM 0 H HIS A 35 6.985 -7.026 4.043 1.00 0.00 H new ATOM 0 HA HIS A 35 7.338 -9.686 3.120 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.648 -7.062 1.750 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.655 -8.603 0.915 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.173 -10.507 2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.081 -6.469 2.388 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.737 -10.379 3.332 1.00 0.00 H new