USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 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 -179:sc= -0.901 USER MOD Set 1.2: A 18 CYS SG : rot -114:sc= -0.461 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.12! K(o=-5.5!,f=-8.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc=0.000528 K(o=-5.5,f=-6.4) USER MOD Set 2.1: A 13 SER OG : rot 35:sc= 0.413 USER MOD Set 2.2: A 25 SER OG : rot -14:sc= 0.0726 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -5.18! C(o=-5.2!,f=-6.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 32 GLN : amide:sc=-0.00588 K(o=-0.0059,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.018 2.669 2.243 1.00 0.00 N ATOM 137 CA SER A 13 -3.693 2.091 2.051 1.00 0.00 C ATOM 138 C SER A 13 -3.697 0.602 2.381 1.00 0.00 C ATOM 139 O SER A 13 -3.320 0.198 3.481 1.00 0.00 O ATOM 140 CB SER A 13 -2.666 2.816 2.924 1.00 0.00 C ATOM 141 OG SER A 13 -2.938 4.205 2.985 1.00 0.00 O ATOM 0 HA SER A 13 -3.419 2.212 1.003 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.678 2.396 3.930 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.665 2.656 2.523 1.00 0.00 H new ATOM 0 HG SER A 13 -3.907 4.349 2.973 1.00 0.00 H new ATOM 147 N GLU A 14 -4.127 -0.210 1.420 1.00 0.00 N ATOM 148 CA GLU A 14 -4.181 -1.655 1.608 1.00 0.00 C ATOM 149 C GLU A 14 -3.028 -2.341 0.881 1.00 0.00 C ATOM 150 O GLU A 14 -2.591 -1.891 -0.179 1.00 0.00 O ATOM 151 CB GLU A 14 -5.517 -2.207 1.106 1.00 0.00 C ATOM 152 CG GLU A 14 -5.536 -3.720 0.967 1.00 0.00 C ATOM 153 CD GLU A 14 -6.825 -4.233 0.356 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.830 -4.335 1.091 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.830 -4.533 -0.856 1.00 0.00 O ATOM 0 H GLU A 14 -4.443 0.108 0.504 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.089 -1.861 2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.307 -1.904 1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.746 -1.759 0.139 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.695 -4.035 0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.398 -4.173 1.949 1.00 0.00 H new ATOM 162 N CYS A 15 -2.540 -3.434 1.458 1.00 0.00 N ATOM 163 CA CYS A 15 -1.438 -4.184 0.867 1.00 0.00 C ATOM 164 C CYS A 15 -1.952 -5.181 -0.168 1.00 0.00 C ATOM 165 O CYS A 15 -2.596 -6.172 0.177 1.00 0.00 O ATOM 166 CB CYS A 15 -0.654 -4.920 1.955 1.00 0.00 C ATOM 167 SG CYS A 15 0.957 -5.566 1.402 1.00 0.00 S ATOM 0 H CYS A 15 -2.890 -3.820 2.335 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.776 -3.477 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.493 -4.242 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.258 -5.748 2.326 1.00 0.00 H new ATOM 0 HG CYS A 15 1.540 -6.180 2.388 1.00 0.00 H new ATOM 172 N GLN A 16 -1.661 -4.911 -1.436 1.00 0.00 N ATOM 173 CA GLN A 16 -2.094 -5.784 -2.521 1.00 0.00 C ATOM 174 C GLN A 16 -1.366 -7.123 -2.466 1.00 0.00 C ATOM 175 O GLN A 16 -1.810 -8.107 -3.057 1.00 0.00 O ATOM 176 CB GLN A 16 -1.849 -5.112 -3.873 1.00 0.00 C ATOM 177 CG GLN A 16 -0.422 -4.622 -4.059 1.00 0.00 C ATOM 178 CD GLN A 16 -0.104 -4.287 -5.503 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.484 -3.229 -6.005 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.598 -5.189 -6.179 1.00 0.00 N ATOM 0 H GLN A 16 -1.128 -4.095 -1.738 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.162 -5.967 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.089 -5.817 -4.669 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.531 -4.268 -3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.262 -3.738 -3.441 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.270 -5.387 -3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.892 -6.053 -5.723 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.843 -5.018 -7.154 1.00 0.00 H new ATOM 189 N GLU A 17 -0.244 -7.152 -1.753 1.00 0.00 N ATOM 190 CA GLU A 17 0.546 -8.371 -1.622 1.00 0.00 C ATOM 191 C GLU A 17 -0.229 -9.443 -0.861 1.00 0.00 C ATOM 192 O GLU A 17 -0.389 -10.566 -1.338 1.00 0.00 O ATOM 193 CB GLU A 17 1.866 -8.075 -0.907 1.00 0.00 C ATOM 194 CG GLU A 17 2.737 -7.062 -1.630 1.00 0.00 C ATOM 195 CD GLU A 17 3.439 -7.652 -2.838 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.197 -8.629 -2.665 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.229 -7.137 -3.956 1.00 0.00 O ATOM 0 H GLU A 17 0.138 -6.346 -1.258 1.00 0.00 H new ATOM 0 HA GLU A 17 0.760 -8.745 -2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.651 -7.706 0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.424 -9.005 -0.792 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.121 -6.220 -1.947 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.482 -6.669 -0.938 1.00 0.00 H new ATOM 204 N CYS A 18 -0.707 -9.087 0.327 1.00 0.00 N ATOM 205 CA CYS A 18 -1.464 -10.016 1.157 1.00 0.00 C ATOM 206 C CYS A 18 -2.925 -9.587 1.260 1.00 0.00 C ATOM 207 O CYS A 18 -3.832 -10.418 1.219 1.00 0.00 O ATOM 208 CB CYS A 18 -0.847 -10.104 2.554 1.00 0.00 C ATOM 209 SG CYS A 18 -0.751 -8.508 3.426 1.00 0.00 S ATOM 0 H CYS A 18 -0.583 -8.161 0.736 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.424 -10.999 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.433 -10.800 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.156 -10.521 2.471 1.00 0.00 H new ATOM 0 HG CYS A 18 0.496 -8.180 3.595 1.00 0.00 H new ATOM 214 N GLY A 19 -3.145 -8.283 1.394 1.00 0.00 N ATOM 215 CA GLY A 19 -4.497 -7.766 1.500 1.00 0.00 C ATOM 216 C GLY A 19 -4.794 -7.197 2.874 1.00 0.00 C ATOM 217 O GLY A 19 -5.878 -7.403 3.419 1.00 0.00 O ATOM 0 H GLY A 19 -2.411 -7.575 1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.646 -6.990 0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.206 -8.564 1.279 1.00 0.00 H new ATOM 221 N LYS A 20 -3.827 -6.480 3.437 1.00 0.00 N ATOM 222 CA LYS A 20 -3.988 -5.879 4.755 1.00 0.00 C ATOM 223 C LYS A 20 -4.258 -4.382 4.642 1.00 0.00 C ATOM 224 O LYS A 20 -3.413 -3.625 4.164 1.00 0.00 O ATOM 225 CB LYS A 20 -2.737 -6.120 5.604 1.00 0.00 C ATOM 226 CG LYS A 20 -3.021 -6.210 7.094 1.00 0.00 C ATOM 227 CD LYS A 20 -1.989 -7.067 7.807 1.00 0.00 C ATOM 228 CE LYS A 20 -1.941 -6.758 9.296 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.342 -7.876 10.076 1.00 0.00 N ATOM 0 H LYS A 20 -2.923 -6.301 3.000 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.844 -6.349 5.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.259 -7.043 5.277 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.026 -5.313 5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.025 -5.209 7.526 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.015 -6.629 7.251 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.226 -8.121 7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.006 -6.897 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.361 -5.850 9.460 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.950 -6.562 9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.327 -7.626 11.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.909 -8.737 9.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.370 -8.047 9.748 1.00 0.00 H new ATOM 243 N ILE A 21 -5.438 -3.964 5.086 1.00 0.00 N ATOM 244 CA ILE A 21 -5.817 -2.557 5.036 1.00 0.00 C ATOM 245 C ILE A 21 -5.152 -1.769 6.159 1.00 0.00 C ATOM 246 O ILE A 21 -5.007 -2.262 7.278 1.00 0.00 O ATOM 247 CB ILE A 21 -7.344 -2.381 5.136 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.035 -3.050 3.946 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.704 -0.905 5.203 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.370 -4.506 4.181 1.00 0.00 C ATOM 0 H ILE A 21 -6.148 -4.579 5.484 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.477 -2.173 4.074 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.691 -2.861 6.051 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.952 -2.507 3.717 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.390 -2.971 3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.786 -0.797 5.273 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.237 -0.456 6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.347 -0.402 4.304 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.858 -4.915 3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.454 -5.062 4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.040 -4.592 5.036 1.00 0.00 H new ATOM 262 N PHE A 22 -4.750 -0.539 5.854 1.00 0.00 N ATOM 263 CA PHE A 22 -4.101 0.319 6.838 1.00 0.00 C ATOM 264 C PHE A 22 -4.682 1.730 6.797 1.00 0.00 C ATOM 265 O PHE A 22 -4.929 2.280 5.724 1.00 0.00 O ATOM 266 CB PHE A 22 -2.593 0.370 6.585 1.00 0.00 C ATOM 267 CG PHE A 22 -1.912 -0.958 6.754 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.512 -1.392 8.008 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.671 -1.773 5.659 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.886 -2.614 8.167 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.045 -2.996 5.813 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.651 -3.416 7.068 1.00 0.00 C ATOM 0 H PHE A 22 -4.862 -0.115 4.933 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.283 -0.102 7.827 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.414 0.735 5.574 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.142 1.090 7.268 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.692 -0.768 8.871 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.976 -1.449 4.675 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.581 -2.941 9.150 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.864 -3.623 4.952 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.160 -4.370 7.190 1.00 0.00 H new ATOM 282 N ARG A 23 -4.899 2.308 7.974 1.00 0.00 N ATOM 283 CA ARG A 23 -5.452 3.653 8.074 1.00 0.00 C ATOM 284 C ARG A 23 -4.691 4.623 7.174 1.00 0.00 C ATOM 285 O ARG A 23 -5.231 5.125 6.188 1.00 0.00 O ATOM 286 CB ARG A 23 -5.405 4.141 9.523 1.00 0.00 C ATOM 287 CG ARG A 23 -6.388 5.261 9.821 1.00 0.00 C ATOM 288 CD ARG A 23 -7.808 4.734 9.958 1.00 0.00 C ATOM 289 NE ARG A 23 -8.637 5.603 10.790 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.198 6.723 10.350 1.00 0.00 C ATOM 291 NH1 ARG A 23 -9.022 7.109 9.094 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.939 7.461 11.168 1.00 0.00 N ATOM 0 H ARG A 23 -4.700 1.866 8.871 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.490 3.617 7.744 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.612 3.302 10.187 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.396 4.485 9.749 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.096 5.767 10.741 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.349 6.003 9.023 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.258 4.642 8.969 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.783 3.734 10.391 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.793 5.335 11.762 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.454 6.545 8.462 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.455 7.970 8.760 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.077 7.168 12.135 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.370 8.321 10.829 1.00 0.00 H new ATOM 306 N HIS A 24 -3.435 4.882 7.522 1.00 0.00 N ATOM 307 CA HIS A 24 -2.599 5.791 6.747 1.00 0.00 C ATOM 308 C HIS A 24 -1.456 5.038 6.072 1.00 0.00 C ATOM 309 O HIS A 24 -0.879 4.118 6.652 1.00 0.00 O ATOM 310 CB HIS A 24 -2.038 6.894 7.645 1.00 0.00 C ATOM 311 CG HIS A 24 -1.625 6.409 9.001 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.311 6.174 9.348 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.360 6.117 10.099 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.257 5.756 10.600 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.487 5.714 11.079 1.00 0.00 N ATOM 0 H HIS A 24 -2.974 4.475 8.336 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.219 6.243 5.973 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.178 7.349 7.153 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.790 7.675 7.761 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.434 6.188 10.188 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.641 5.493 11.140 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.746 5.429 12.023 1.00 0.00 H new ATOM 323 N SER A 25 -1.136 5.434 4.845 1.00 0.00 N ATOM 324 CA SER A 25 -0.066 4.793 4.090 1.00 0.00 C ATOM 325 C SER A 25 1.063 4.350 5.016 1.00 0.00 C ATOM 326 O SER A 25 1.464 3.187 5.012 1.00 0.00 O ATOM 327 CB SER A 25 0.478 5.747 3.024 1.00 0.00 C ATOM 328 OG SER A 25 -0.563 6.229 2.192 1.00 0.00 O ATOM 0 H SER A 25 -1.602 6.196 4.352 1.00 0.00 H new ATOM 0 HA SER A 25 -0.479 3.911 3.601 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.981 6.586 3.505 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.224 5.233 2.418 1.00 0.00 H new ATOM 0 HG SER A 25 -1.369 5.690 2.332 1.00 0.00 H new ATOM 334 N SER A 26 1.571 5.288 5.810 1.00 0.00 N ATOM 335 CA SER A 26 2.656 4.997 6.739 1.00 0.00 C ATOM 336 C SER A 26 2.531 3.582 7.294 1.00 0.00 C ATOM 337 O SER A 26 3.398 2.736 7.071 1.00 0.00 O ATOM 338 CB SER A 26 2.657 6.009 7.887 1.00 0.00 C ATOM 339 OG SER A 26 2.569 7.336 7.397 1.00 0.00 O ATOM 0 H SER A 26 1.248 6.255 5.828 1.00 0.00 H new ATOM 0 HA SER A 26 3.598 5.073 6.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.819 5.808 8.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.567 5.895 8.476 1.00 0.00 H new ATOM 0 HG SER A 26 2.570 7.963 8.150 1.00 0.00 H new ATOM 345 N LEU A 27 1.446 3.331 8.019 1.00 0.00 N ATOM 346 CA LEU A 27 1.206 2.018 8.607 1.00 0.00 C ATOM 347 C LEU A 27 1.527 0.908 7.612 1.00 0.00 C ATOM 348 O LEU A 27 2.226 -0.052 7.940 1.00 0.00 O ATOM 349 CB LEU A 27 -0.249 1.901 9.066 1.00 0.00 C ATOM 350 CG LEU A 27 -0.545 2.379 10.488 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.041 2.348 10.761 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.202 1.527 11.503 1.00 0.00 C ATOM 0 H LEU A 27 0.719 4.019 8.214 1.00 0.00 H new ATOM 0 HA LEU A 27 1.863 1.909 9.470 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.873 2.469 8.376 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.552 0.857 8.985 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.200 3.409 10.584 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.233 2.691 11.778 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.553 3.001 10.055 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.411 1.329 10.647 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.020 1.881 12.509 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.112 0.488 11.407 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.274 1.601 11.321 1.00 0.00 H new ATOM 364 N LEU A 28 1.016 1.046 6.394 1.00 0.00 N ATOM 365 CA LEU A 28 1.250 0.056 5.348 1.00 0.00 C ATOM 366 C LEU A 28 2.721 0.030 4.944 1.00 0.00 C ATOM 367 O LEU A 28 3.282 -1.034 4.677 1.00 0.00 O ATOM 368 CB LEU A 28 0.379 0.358 4.128 1.00 0.00 C ATOM 369 CG LEU A 28 0.789 -0.328 2.824 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.499 -1.819 2.891 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.072 0.304 1.640 1.00 0.00 C ATOM 0 H LEU A 28 0.436 1.834 6.106 1.00 0.00 H new ATOM 0 HA LEU A 28 0.983 -0.924 5.743 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.647 0.071 4.359 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.379 1.436 3.964 1.00 0.00 H new ATOM 0 HG LEU A 28 1.862 -0.193 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.797 -2.290 1.954 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.059 -2.262 3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.568 -1.975 3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.376 -0.197 0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.005 0.201 1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.331 1.361 1.580 1.00 0.00 H new ATOM 383 N ILE A 29 3.339 1.205 4.902 1.00 0.00 N ATOM 384 CA ILE A 29 4.745 1.316 4.533 1.00 0.00 C ATOM 385 C ILE A 29 5.614 0.419 5.408 1.00 0.00 C ATOM 386 O ILE A 29 6.502 -0.274 4.913 1.00 0.00 O ATOM 387 CB ILE A 29 5.244 2.768 4.649 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.466 3.676 3.694 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.736 2.839 4.359 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.859 5.133 3.792 1.00 0.00 C ATOM 0 H ILE A 29 2.888 2.094 5.119 1.00 0.00 H new ATOM 0 HA ILE A 29 4.826 0.995 3.494 1.00 0.00 H new ATOM 0 HB ILE A 29 5.074 3.115 5.668 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.623 3.334 2.671 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.400 3.581 3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.075 3.872 4.445 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.276 2.219 5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.928 2.477 3.349 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.268 5.718 3.087 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.676 5.492 4.805 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.917 5.241 3.555 1.00 0.00 H new ATOM 402 N GLU A 30 5.351 0.438 6.711 1.00 0.00 N ATOM 403 CA GLU A 30 6.110 -0.375 7.654 1.00 0.00 C ATOM 404 C GLU A 30 5.776 -1.854 7.490 1.00 0.00 C ATOM 405 O GLU A 30 6.633 -2.720 7.674 1.00 0.00 O ATOM 406 CB GLU A 30 5.822 0.068 9.090 1.00 0.00 C ATOM 407 CG GLU A 30 6.451 1.403 9.454 1.00 0.00 C ATOM 408 CD GLU A 30 7.914 1.275 9.829 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.611 0.437 9.218 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.363 2.011 10.732 1.00 0.00 O ATOM 0 H GLU A 30 4.619 1.007 7.137 1.00 0.00 H new ATOM 0 HA GLU A 30 7.170 -0.235 7.443 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.743 0.134 9.231 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.187 -0.695 9.777 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.354 2.088 8.611 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.903 1.843 10.287 1.00 0.00 H new ATOM 417 N HIS A 31 4.525 -2.137 7.143 1.00 0.00 N ATOM 418 CA HIS A 31 4.076 -3.512 6.953 1.00 0.00 C ATOM 419 C HIS A 31 4.751 -4.141 5.738 1.00 0.00 C ATOM 420 O HIS A 31 5.294 -5.243 5.819 1.00 0.00 O ATOM 421 CB HIS A 31 2.557 -3.557 6.787 1.00 0.00 C ATOM 422 CG HIS A 31 2.069 -4.774 6.063 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.621 -5.906 6.711 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.960 -5.032 4.739 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.258 -6.808 5.817 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.453 -6.303 4.612 1.00 0.00 N ATOM 0 H HIS A 31 3.804 -1.433 6.988 1.00 0.00 H new ATOM 0 HA HIS A 31 4.354 -4.084 7.838 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.091 -3.519 7.772 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.232 -2.668 6.246 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.577 -6.028 7.723 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.223 -4.364 3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.868 -7.791 6.034 1.00 0.00 H new ATOM 434 N GLN A 32 4.712 -3.434 4.613 1.00 0.00 N ATOM 435 CA GLN A 32 5.319 -3.925 3.381 1.00 0.00 C ATOM 436 C GLN A 32 6.730 -4.443 3.639 1.00 0.00 C ATOM 437 O GLN A 32 7.122 -5.489 3.123 1.00 0.00 O ATOM 438 CB GLN A 32 5.354 -2.816 2.328 1.00 0.00 C ATOM 439 CG GLN A 32 3.976 -2.363 1.876 1.00 0.00 C ATOM 440 CD GLN A 32 4.032 -1.178 0.931 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.657 -0.160 1.229 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.377 -1.306 -0.217 1.00 0.00 N ATOM 0 H GLN A 32 4.267 -2.520 4.529 1.00 0.00 H new ATOM 0 HA GLN A 32 4.711 -4.750 3.009 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.894 -1.960 2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.914 -3.167 1.461 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.469 -3.192 1.383 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.380 -2.099 2.749 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.872 -2.168 -0.423 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.379 -0.542 -0.893 1.00 0.00 H new ATOM 451 N ALA A 33 7.490 -3.703 4.439 1.00 0.00 N ATOM 452 CA ALA A 33 8.857 -4.088 4.766 1.00 0.00 C ATOM 453 C ALA A 33 8.940 -5.568 5.124 1.00 0.00 C ATOM 454 O ALA A 33 9.878 -6.262 4.730 1.00 0.00 O ATOM 455 CB ALA A 33 9.387 -3.236 5.910 1.00 0.00 C ATOM 0 H ALA A 33 7.182 -2.833 4.873 1.00 0.00 H new ATOM 0 HA ALA A 33 9.476 -3.919 3.885 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.409 -3.535 6.143 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.374 -2.186 5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.758 -3.376 6.789 1.00 0.00 H new ATOM 461 N LEU A 34 7.952 -6.047 5.874 1.00 0.00 N ATOM 462 CA LEU A 34 7.913 -7.445 6.286 1.00 0.00 C ATOM 463 C LEU A 34 8.024 -8.372 5.080 1.00 0.00 C ATOM 464 O LEU A 34 8.678 -9.414 5.142 1.00 0.00 O ATOM 465 CB LEU A 34 6.620 -7.736 7.050 1.00 0.00 C ATOM 466 CG LEU A 34 5.408 -8.114 6.198 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.378 -9.613 5.947 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.121 -7.658 6.870 1.00 0.00 C ATOM 0 H LEU A 34 7.168 -5.487 6.209 1.00 0.00 H new ATOM 0 HA LEU A 34 8.764 -7.629 6.941 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.812 -8.546 7.753 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.364 -6.856 7.640 1.00 0.00 H new ATOM 0 HG LEU A 34 5.492 -7.607 5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.508 -9.863 5.339 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.285 -9.912 5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.319 -10.140 6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.269 -7.935 6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.031 -8.136 7.845 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.141 -6.576 6.997 1.00 0.00 H new ATOM 480 N HIS A 35 7.383 -7.985 3.982 1.00 0.00 N ATOM 481 CA HIS A 35 7.411 -8.779 2.759 1.00 0.00 C ATOM 482 C HIS A 35 8.818 -8.818 2.169 1.00 0.00 C ATOM 483 O HIS A 35 9.391 -9.889 1.975 1.00 0.00 O ATOM 484 CB HIS A 35 6.431 -8.211 1.733 1.00 0.00 C ATOM 485 CG HIS A 35 4.994 -8.449 2.082 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.502 -9.685 2.443 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.941 -7.599 2.126 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.208 -9.586 2.692 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.843 -8.330 2.508 1.00 0.00 N ATOM 0 H HIS A 35 6.837 -7.126 3.914 1.00 0.00 H new ATOM 0 HA HIS A 35 7.112 -9.797 3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.600 -7.139 1.636 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.638 -8.656 0.760 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.051 -10.542 2.508 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.961 -6.543 1.902 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.559 -10.395 2.995 1.00 0.00 H new