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 50:sc= -0.96 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.245 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.38 K(o=-3.7,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.0815 K(o=-3.7,f=-4.6) USER MOD Set 2.1: A 13 SER OG : rot 34:sc= 0.386 USER MOD Set 2.2: A 25 SER OG : rot -17:sc= 0.0783 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -5.17! C(o=-5.2!,f=-6.5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.556 K(o=-0.56,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.954 2.237 1.786 1.00 0.00 N ATOM 137 CA SER A 13 -3.595 1.727 1.648 1.00 0.00 C ATOM 138 C SER A 13 -3.536 0.240 1.984 1.00 0.00 C ATOM 139 O SER A 13 -2.842 -0.169 2.913 1.00 0.00 O ATOM 140 CB SER A 13 -2.641 2.505 2.556 1.00 0.00 C ATOM 141 OG SER A 13 -2.883 3.899 2.476 1.00 0.00 O ATOM 0 HA SER A 13 -3.287 1.860 0.611 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.761 2.171 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.610 2.295 2.271 1.00 0.00 H new ATOM 0 HG SER A 13 -3.841 4.058 2.342 1.00 0.00 H new ATOM 147 N GLU A 14 -4.271 -0.562 1.219 1.00 0.00 N ATOM 148 CA GLU A 14 -4.303 -2.004 1.436 1.00 0.00 C ATOM 149 C GLU A 14 -3.115 -2.682 0.759 1.00 0.00 C ATOM 150 O GLU A 14 -2.758 -2.351 -0.372 1.00 0.00 O ATOM 151 CB GLU A 14 -5.611 -2.593 0.905 1.00 0.00 C ATOM 152 CG GLU A 14 -5.582 -4.105 0.756 1.00 0.00 C ATOM 153 CD GLU A 14 -6.827 -4.649 0.083 1.00 0.00 C ATOM 154 OE1 GLU A 14 -6.928 -4.538 -1.157 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.700 -5.185 0.796 1.00 0.00 O ATOM 0 H GLU A 14 -4.851 -0.238 0.445 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.240 -2.186 2.509 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.423 -2.318 1.578 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.835 -2.145 -0.063 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.705 -4.392 0.176 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.477 -4.561 1.740 1.00 0.00 H new ATOM 162 N CYS A 15 -2.507 -3.634 1.459 1.00 0.00 N ATOM 163 CA CYS A 15 -1.359 -4.359 0.929 1.00 0.00 C ATOM 164 C CYS A 15 -1.790 -5.337 -0.161 1.00 0.00 C ATOM 165 O CYS A 15 -2.399 -6.368 0.123 1.00 0.00 O ATOM 166 CB CYS A 15 -0.642 -5.113 2.051 1.00 0.00 C ATOM 167 SG CYS A 15 1.057 -5.621 1.637 1.00 0.00 S ATOM 0 H CYS A 15 -2.791 -3.921 2.396 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.673 -3.633 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.615 -4.482 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.223 -5.999 2.308 1.00 0.00 H new ATOM 0 HG CYS A 15 1.711 -4.603 1.163 1.00 0.00 H new ATOM 172 N GLN A 16 -1.468 -5.005 -1.407 1.00 0.00 N ATOM 173 CA GLN A 16 -1.823 -5.853 -2.539 1.00 0.00 C ATOM 174 C GLN A 16 -1.036 -7.159 -2.507 1.00 0.00 C ATOM 175 O GLN A 16 -1.381 -8.119 -3.195 1.00 0.00 O ATOM 176 CB GLN A 16 -1.562 -5.119 -3.855 1.00 0.00 C ATOM 177 CG GLN A 16 -0.164 -4.529 -3.956 1.00 0.00 C ATOM 178 CD GLN A 16 0.196 -4.122 -5.371 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.679 -3.916 -6.213 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.491 -4.004 -5.642 1.00 0.00 N ATOM 0 H GLN A 16 -0.962 -4.156 -1.658 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.885 -6.087 -2.467 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.716 -5.810 -4.684 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.294 -4.319 -3.967 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.092 -3.660 -3.302 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.561 -5.259 -3.596 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.183 -4.184 -4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.794 -3.733 -6.578 1.00 0.00 H new ATOM 189 N GLU A 17 0.023 -7.187 -1.704 1.00 0.00 N ATOM 190 CA GLU A 17 0.859 -8.376 -1.584 1.00 0.00 C ATOM 191 C GLU A 17 0.135 -9.475 -0.812 1.00 0.00 C ATOM 192 O GLU A 17 0.158 -10.643 -1.202 1.00 0.00 O ATOM 193 CB GLU A 17 2.177 -8.032 -0.888 1.00 0.00 C ATOM 194 CG GLU A 17 3.263 -7.558 -1.839 1.00 0.00 C ATOM 195 CD GLU A 17 3.673 -8.625 -2.835 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.652 -9.819 -2.469 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.014 -8.267 -3.982 1.00 0.00 O ATOM 0 H GLU A 17 0.322 -6.401 -1.127 1.00 0.00 H new ATOM 0 HA GLU A 17 1.072 -8.742 -2.589 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.994 -7.257 -0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.534 -8.911 -0.351 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.910 -6.679 -2.379 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.136 -7.249 -1.263 1.00 0.00 H new ATOM 204 N CYS A 18 -0.508 -9.093 0.286 1.00 0.00 N ATOM 205 CA CYS A 18 -1.239 -10.044 1.115 1.00 0.00 C ATOM 206 C CYS A 18 -2.719 -9.680 1.185 1.00 0.00 C ATOM 207 O CYS A 18 -3.587 -10.543 1.069 1.00 0.00 O ATOM 208 CB CYS A 18 -0.645 -10.084 2.525 1.00 0.00 C ATOM 209 SG CYS A 18 -0.624 -8.470 3.369 1.00 0.00 S ATOM 0 H CYS A 18 -0.538 -8.131 0.623 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.147 -11.030 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.216 -10.790 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.375 -10.465 2.468 1.00 0.00 H new ATOM 0 HG CYS A 18 0.053 -7.617 2.658 1.00 0.00 H new ATOM 214 N GLY A 19 -2.998 -8.394 1.375 1.00 0.00 N ATOM 215 CA GLY A 19 -4.374 -7.938 1.456 1.00 0.00 C ATOM 216 C GLY A 19 -4.721 -7.385 2.825 1.00 0.00 C ATOM 217 O GLY A 19 -5.775 -7.698 3.380 1.00 0.00 O ATOM 0 H GLY A 19 -2.297 -7.660 1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.544 -7.169 0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.043 -8.766 1.222 1.00 0.00 H new ATOM 221 N LYS A 20 -3.833 -6.562 3.372 1.00 0.00 N ATOM 222 CA LYS A 20 -4.049 -5.965 4.684 1.00 0.00 C ATOM 223 C LYS A 20 -4.343 -4.473 4.561 1.00 0.00 C ATOM 224 O LYS A 20 -3.505 -3.703 4.091 1.00 0.00 O ATOM 225 CB LYS A 20 -2.824 -6.182 5.575 1.00 0.00 C ATOM 226 CG LYS A 20 -3.156 -6.276 7.054 1.00 0.00 C ATOM 227 CD LYS A 20 -2.113 -7.080 7.810 1.00 0.00 C ATOM 228 CE LYS A 20 -2.057 -6.682 9.277 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.370 -7.712 10.105 1.00 0.00 N ATOM 0 H LYS A 20 -2.956 -6.293 2.926 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.912 -6.452 5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.318 -7.097 5.266 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.123 -5.362 5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.221 -5.274 7.477 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.135 -6.739 7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.342 -8.143 7.729 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.135 -6.929 7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.536 -5.730 9.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.070 -6.531 9.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.352 -7.404 11.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.882 -8.614 10.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.396 -7.838 9.764 1.00 0.00 H new ATOM 243 N ILE A 21 -5.537 -4.073 4.986 1.00 0.00 N ATOM 244 CA ILE A 21 -5.939 -2.673 4.925 1.00 0.00 C ATOM 245 C ILE A 21 -5.292 -1.866 6.046 1.00 0.00 C ATOM 246 O ILE A 21 -5.296 -2.279 7.205 1.00 0.00 O ATOM 247 CB ILE A 21 -7.469 -2.522 5.017 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.151 -3.345 3.922 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.864 -1.057 4.909 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.290 -4.811 4.266 1.00 0.00 C ATOM 0 H ILE A 21 -6.242 -4.698 5.376 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.601 -2.290 3.962 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.799 -2.897 5.986 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.140 -2.930 3.730 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.580 -3.249 2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.948 -0.967 4.976 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.402 -0.495 5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.525 -0.658 3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.782 -5.332 3.445 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.302 -5.242 4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.886 -4.917 5.172 1.00 0.00 H new ATOM 262 N PHE A 22 -4.737 -0.712 5.692 1.00 0.00 N ATOM 263 CA PHE A 22 -4.086 0.155 6.667 1.00 0.00 C ATOM 264 C PHE A 22 -4.654 1.570 6.602 1.00 0.00 C ATOM 265 O PHE A 22 -4.788 2.147 5.523 1.00 0.00 O ATOM 266 CB PHE A 22 -2.576 0.188 6.425 1.00 0.00 C ATOM 267 CG PHE A 22 -1.911 -1.147 6.601 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.510 -1.576 7.856 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.686 -1.973 5.511 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.899 -2.804 8.022 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.075 -3.203 5.671 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.680 -3.618 6.928 1.00 0.00 C ATOM 0 H PHE A 22 -4.725 -0.355 4.736 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.279 -0.250 7.661 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.386 0.549 5.414 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.122 0.904 7.110 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.677 -0.943 8.715 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.991 -1.652 4.526 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.593 -3.127 9.006 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.907 -3.839 4.814 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.201 -4.577 7.055 1.00 0.00 H new ATOM 282 N ARG A 23 -4.986 2.121 7.765 1.00 0.00 N ATOM 283 CA ARG A 23 -5.542 3.467 7.841 1.00 0.00 C ATOM 284 C ARG A 23 -4.768 4.426 6.941 1.00 0.00 C ATOM 285 O ARG A 23 -5.279 4.884 5.919 1.00 0.00 O ATOM 286 CB ARG A 23 -5.515 3.972 9.285 1.00 0.00 C ATOM 287 CG ARG A 23 -6.418 5.171 9.528 1.00 0.00 C ATOM 288 CD ARG A 23 -7.873 4.752 9.673 1.00 0.00 C ATOM 289 NE ARG A 23 -8.632 5.687 10.499 1.00 0.00 N ATOM 290 CZ ARG A 23 -8.568 5.715 11.825 1.00 0.00 C ATOM 291 NH1 ARG A 23 -7.784 4.865 12.473 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.289 6.596 12.506 1.00 0.00 N ATOM 0 H ARG A 23 -4.880 1.657 8.667 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.575 3.427 7.497 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.814 3.162 9.950 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.492 4.239 9.548 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.097 5.693 10.429 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.321 5.874 8.701 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.331 4.686 8.686 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.921 3.757 10.114 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.245 6.355 10.032 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.227 4.187 11.953 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.737 4.889 13.492 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.893 7.252 12.011 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.239 6.617 13.525 1.00 0.00 H new ATOM 306 N HIS A 24 -3.532 4.727 7.329 1.00 0.00 N ATOM 307 CA HIS A 24 -2.687 5.631 6.557 1.00 0.00 C ATOM 308 C HIS A 24 -1.538 4.873 5.899 1.00 0.00 C ATOM 309 O HIS A 24 -1.030 3.897 6.451 1.00 0.00 O ATOM 310 CB HIS A 24 -2.136 6.738 7.455 1.00 0.00 C ATOM 311 CG HIS A 24 -1.798 6.274 8.839 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.504 6.057 9.265 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.593 5.988 9.896 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.519 5.655 10.523 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.775 5.606 10.930 1.00 0.00 N ATOM 0 H HIS A 24 -3.094 4.358 8.173 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.298 6.079 5.773 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.243 7.158 6.993 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.870 7.542 7.519 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.671 6.049 9.921 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.348 5.408 11.118 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.086 5.329 11.861 1.00 0.00 H new ATOM 323 N SER A 25 -1.135 5.329 4.718 1.00 0.00 N ATOM 324 CA SER A 25 -0.049 4.690 3.983 1.00 0.00 C ATOM 325 C SER A 25 1.071 4.266 4.928 1.00 0.00 C ATOM 326 O SER A 25 1.496 3.111 4.926 1.00 0.00 O ATOM 327 CB SER A 25 0.501 5.640 2.917 1.00 0.00 C ATOM 328 OG SER A 25 -0.515 6.032 2.010 1.00 0.00 O ATOM 0 H SER A 25 -1.543 6.138 4.249 1.00 0.00 H new ATOM 0 HA SER A 25 -0.447 3.800 3.497 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.926 6.522 3.396 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.310 5.152 2.373 1.00 0.00 H new ATOM 0 HG SER A 25 -1.272 5.414 2.080 1.00 0.00 H new ATOM 334 N SER A 26 1.545 5.210 5.736 1.00 0.00 N ATOM 335 CA SER A 26 2.618 4.936 6.684 1.00 0.00 C ATOM 336 C SER A 26 2.511 3.516 7.231 1.00 0.00 C ATOM 337 O SER A 26 3.410 2.696 7.042 1.00 0.00 O ATOM 338 CB SER A 26 2.578 5.942 7.836 1.00 0.00 C ATOM 339 OG SER A 26 2.826 7.258 7.372 1.00 0.00 O ATOM 0 H SER A 26 1.203 6.171 5.753 1.00 0.00 H new ATOM 0 HA SER A 26 3.568 5.033 6.158 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.604 5.902 8.324 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.321 5.671 8.586 1.00 0.00 H new ATOM 0 HG SER A 26 2.793 7.882 8.127 1.00 0.00 H new ATOM 345 N LEU A 27 1.404 3.232 7.910 1.00 0.00 N ATOM 346 CA LEU A 27 1.178 1.911 8.485 1.00 0.00 C ATOM 347 C LEU A 27 1.554 0.814 7.495 1.00 0.00 C ATOM 348 O LEU A 27 2.255 -0.138 7.843 1.00 0.00 O ATOM 349 CB LEU A 27 -0.287 1.758 8.900 1.00 0.00 C ATOM 350 CG LEU A 27 -0.651 2.294 10.285 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.161 2.406 10.434 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.071 1.401 11.372 1.00 0.00 C ATOM 0 H LEU A 27 0.650 3.899 8.075 1.00 0.00 H new ATOM 0 HA LEU A 27 1.812 1.812 9.366 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.908 2.265 8.161 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.546 0.700 8.862 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.221 3.290 10.393 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.401 2.789 11.426 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.552 3.087 9.678 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.613 1.423 10.305 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.340 1.798 12.351 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.471 0.393 11.267 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.015 1.372 11.278 1.00 0.00 H new ATOM 364 N LEU A 28 1.087 0.954 6.259 1.00 0.00 N ATOM 365 CA LEU A 28 1.377 -0.025 5.217 1.00 0.00 C ATOM 366 C LEU A 28 2.859 -0.015 4.857 1.00 0.00 C ATOM 367 O LEU A 28 3.438 -1.055 4.541 1.00 0.00 O ATOM 368 CB LEU A 28 0.537 0.264 3.971 1.00 0.00 C ATOM 369 CG LEU A 28 0.997 -0.413 2.680 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.826 -1.921 2.777 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.228 0.137 1.487 1.00 0.00 C ATOM 0 H LEU A 28 0.506 1.735 5.954 1.00 0.00 H new ATOM 0 HA LEU A 28 1.122 -1.013 5.600 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.490 -0.040 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.524 1.342 3.808 1.00 0.00 H new ATOM 0 HG LEU A 28 2.056 -0.197 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.159 -2.385 1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.421 -2.302 3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.225 -2.158 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.568 -0.356 0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.837 -0.049 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.402 1.210 1.405 1.00 0.00 H new ATOM 383 N ILE A 29 3.468 1.165 4.910 1.00 0.00 N ATOM 384 CA ILE A 29 4.883 1.309 4.594 1.00 0.00 C ATOM 385 C ILE A 29 5.742 0.436 5.503 1.00 0.00 C ATOM 386 O ILE A 29 6.669 -0.230 5.044 1.00 0.00 O ATOM 387 CB ILE A 29 5.343 2.773 4.724 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.581 3.660 3.737 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.843 2.880 4.491 1.00 0.00 C ATOM 390 CD1 ILE A 29 5.029 5.104 3.752 1.00 0.00 C ATOM 0 H ILE A 29 3.003 2.035 5.169 1.00 0.00 H new ATOM 0 HA ILE A 29 5.009 0.987 3.560 1.00 0.00 H new ATOM 0 HB ILE A 29 5.126 3.117 5.735 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.705 3.260 2.731 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.517 3.616 3.968 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.153 3.921 4.586 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.370 2.276 5.229 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.082 2.520 3.490 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.446 5.673 3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.879 5.521 4.748 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.086 5.160 3.491 1.00 0.00 H new ATOM 402 N GLU A 30 5.424 0.443 6.793 1.00 0.00 N ATOM 403 CA GLU A 30 6.166 -0.350 7.767 1.00 0.00 C ATOM 404 C GLU A 30 5.831 -1.833 7.629 1.00 0.00 C ATOM 405 O GLU A 30 6.682 -2.696 7.846 1.00 0.00 O ATOM 406 CB GLU A 30 5.855 0.124 9.188 1.00 0.00 C ATOM 407 CG GLU A 30 6.545 1.426 9.559 1.00 0.00 C ATOM 408 CD GLU A 30 8.055 1.334 9.462 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.630 0.381 10.029 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.663 2.216 8.820 1.00 0.00 O ATOM 0 H GLU A 30 4.658 0.988 7.188 1.00 0.00 H new ATOM 0 HA GLU A 30 7.230 -0.215 7.572 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.777 0.251 9.292 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.154 -0.650 9.894 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.190 2.221 8.903 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.266 1.704 10.575 1.00 0.00 H new ATOM 417 N HIS A 31 4.584 -2.121 7.268 1.00 0.00 N ATOM 418 CA HIS A 31 4.136 -3.499 7.102 1.00 0.00 C ATOM 419 C HIS A 31 4.829 -4.155 5.912 1.00 0.00 C ATOM 420 O HIS A 31 5.339 -5.270 6.017 1.00 0.00 O ATOM 421 CB HIS A 31 2.619 -3.544 6.912 1.00 0.00 C ATOM 422 CG HIS A 31 2.134 -4.802 6.260 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.817 -5.943 6.968 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.912 -5.095 4.958 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.422 -6.883 6.128 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.470 -6.394 4.902 1.00 0.00 N ATOM 0 H HIS A 31 3.867 -1.419 7.085 1.00 0.00 H new ATOM 0 HA HIS A 31 4.399 -4.052 8.004 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.136 -3.439 7.884 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.311 -2.690 6.309 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.056 -4.431 4.119 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.112 -7.882 6.398 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.220 -6.899 4.052 1.00 0.00 H new ATOM 434 N GLN A 32 4.841 -3.457 4.781 1.00 0.00 N ATOM 435 CA GLN A 32 5.470 -3.974 3.571 1.00 0.00 C ATOM 436 C GLN A 32 6.896 -4.435 3.854 1.00 0.00 C ATOM 437 O GLN A 32 7.319 -5.494 3.391 1.00 0.00 O ATOM 438 CB GLN A 32 5.474 -2.906 2.477 1.00 0.00 C ATOM 439 CG GLN A 32 4.119 -2.703 1.819 1.00 0.00 C ATOM 440 CD GLN A 32 4.217 -1.981 0.489 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.311 -1.660 0.024 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.072 -1.723 -0.131 1.00 0.00 N ATOM 0 H GLN A 32 4.423 -2.533 4.677 1.00 0.00 H new ATOM 0 HA GLN A 32 4.891 -4.832 3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.806 -1.960 2.906 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.201 -3.183 1.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.644 -3.672 1.667 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.475 -2.134 2.490 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.188 -2.007 0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.076 -1.240 -1.030 1.00 0.00 H new ATOM 451 N ALA A 33 7.632 -3.633 4.615 1.00 0.00 N ATOM 452 CA ALA A 33 9.010 -3.960 4.961 1.00 0.00 C ATOM 453 C ALA A 33 9.142 -5.423 5.368 1.00 0.00 C ATOM 454 O ALA A 33 10.103 -6.098 4.997 1.00 0.00 O ATOM 455 CB ALA A 33 9.504 -3.052 6.077 1.00 0.00 C ATOM 0 H ALA A 33 7.297 -2.752 5.004 1.00 0.00 H new ATOM 0 HA ALA A 33 9.628 -3.800 4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.534 -3.308 6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.457 -2.014 5.749 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.876 -3.183 6.958 1.00 0.00 H new ATOM 461 N LEU A 34 8.171 -5.908 6.135 1.00 0.00 N ATOM 462 CA LEU A 34 8.179 -7.293 6.594 1.00 0.00 C ATOM 463 C LEU A 34 8.286 -8.256 5.417 1.00 0.00 C ATOM 464 O LEU A 34 9.009 -9.251 5.479 1.00 0.00 O ATOM 465 CB LEU A 34 6.912 -7.591 7.399 1.00 0.00 C ATOM 466 CG LEU A 34 5.689 -8.023 6.589 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.800 -9.487 6.194 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.412 -7.777 7.380 1.00 0.00 C ATOM 0 H LEU A 34 7.369 -5.363 6.452 1.00 0.00 H new ATOM 0 HA LEU A 34 9.050 -7.433 7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.140 -8.375 8.121 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.649 -6.700 7.969 1.00 0.00 H new ATOM 0 HG LEU A 34 5.650 -7.425 5.679 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.921 -9.776 5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.694 -9.634 5.589 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.864 -10.102 7.092 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.552 -8.090 6.789 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.442 -8.349 8.307 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.326 -6.715 7.611 1.00 0.00 H new ATOM 480 N HIS A 35 7.562 -7.954 4.344 1.00 0.00 N ATOM 481 CA HIS A 35 7.578 -8.792 3.150 1.00 0.00 C ATOM 482 C HIS A 35 8.984 -8.879 2.566 1.00 0.00 C ATOM 483 O HIS A 35 9.484 -9.968 2.285 1.00 0.00 O ATOM 484 CB HIS A 35 6.610 -8.242 2.102 1.00 0.00 C ATOM 485 CG HIS A 35 5.169 -8.465 2.441 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.656 -9.703 2.770 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.130 -7.600 2.504 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.363 -9.589 3.018 1.00 0.00 C ATOM 489 NE2 HIS A 35 3.019 -8.323 2.864 1.00 0.00 N ATOM 0 H HIS A 35 6.957 -7.136 4.277 1.00 0.00 H new ATOM 0 HA HIS A 35 7.260 -9.795 3.436 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.785 -7.173 1.983 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.825 -8.709 1.141 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.191 -10.570 2.815 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.167 -6.539 2.308 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.700 -10.394 3.299 1.00 0.00 H new