USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 Single : A 10 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.091) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= -0.0189 (180deg=-0.152) USER MOD Single : A 16 MET CE :methyl 161:sc= -0.163 (180deg=-0.69) USER MOD Single : A 18 HIS : no HD1:sc= -2.53! C(o=-2.5!,f=-3.9!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.745 K(o=0.75,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 103 N CYS A 8 -10.029 -0.801 -4.112 1.00 0.00 N ATOM 104 CA CYS A 8 -8.678 -0.977 -3.535 1.00 0.00 C ATOM 105 C CYS A 8 -7.832 0.306 -3.557 1.00 0.00 C ATOM 106 O CYS A 8 -8.238 1.338 -4.088 1.00 0.00 O ATOM 107 CB CYS A 8 -7.932 -2.150 -4.210 1.00 0.00 C ATOM 108 SG CYS A 8 -7.827 -2.087 -6.030 1.00 0.00 S ATOM 0 HA CYS A 8 -8.828 -1.220 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.919 -2.190 -3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.425 -3.080 -3.926 1.00 0.00 H new ATOM 113 N ILE A 9 -6.669 0.253 -2.916 1.00 0.00 N ATOM 114 CA ILE A 9 -5.763 1.384 -2.897 1.00 0.00 C ATOM 115 C ILE A 9 -4.758 1.272 -4.034 1.00 0.00 C ATOM 116 O ILE A 9 -4.133 0.226 -4.229 1.00 0.00 O ATOM 117 CB ILE A 9 -5.030 1.499 -1.541 1.00 0.00 C ATOM 118 CG1 ILE A 9 -6.052 1.696 -0.413 1.00 0.00 C ATOM 119 CG2 ILE A 9 -4.022 2.642 -1.573 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.441 2.101 0.912 1.00 0.00 C ATOM 0 H ILE A 9 -6.336 -0.564 -2.404 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.355 2.289 -3.033 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.480 0.577 -1.354 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.770 2.457 -0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.609 0.769 -0.276 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.516 2.708 -0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.288 2.458 -2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.541 3.579 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.230 2.220 1.655 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.744 1.330 1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.909 3.045 0.794 1.00 0.00 H new ATOM 132 N GLN A 10 -4.631 2.360 -4.778 1.00 0.00 N ATOM 133 CA GLN A 10 -3.807 2.401 -5.975 1.00 0.00 C ATOM 134 C GLN A 10 -2.321 2.290 -5.663 1.00 0.00 C ATOM 135 O GLN A 10 -1.859 2.670 -4.584 1.00 0.00 O ATOM 136 CB GLN A 10 -4.071 3.693 -6.745 1.00 0.00 C ATOM 137 CG GLN A 10 -5.440 3.741 -7.401 1.00 0.00 C ATOM 138 CD GLN A 10 -5.601 2.706 -8.502 1.00 0.00 C ATOM 139 OE1 GLN A 10 -6.698 2.199 -8.735 1.00 0.00 O ATOM 140 NE2 GLN A 10 -4.517 2.395 -9.200 1.00 0.00 N ATOM 0 H GLN A 10 -5.098 3.242 -4.567 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.081 1.538 -6.582 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.974 4.538 -6.064 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.306 3.812 -7.512 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.207 3.581 -6.643 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.604 4.735 -7.816 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.624 2.836 -8.979 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.576 1.715 -9.958 1.00 0.00 H new ATOM 149 N LYS A 11 -1.593 1.760 -6.635 1.00 0.00 N ATOM 150 CA LYS A 11 -0.148 1.639 -6.568 1.00 0.00 C ATOM 151 C LYS A 11 0.492 3.002 -6.340 1.00 0.00 C ATOM 152 O LYS A 11 0.183 3.964 -7.047 1.00 0.00 O ATOM 153 CB LYS A 11 0.362 1.028 -7.873 1.00 0.00 C ATOM 154 CG LYS A 11 1.874 1.011 -8.016 1.00 0.00 C ATOM 155 CD LYS A 11 2.294 0.486 -9.382 1.00 0.00 C ATOM 156 CE LYS A 11 1.800 1.382 -10.513 1.00 0.00 C ATOM 157 NZ LYS A 11 2.365 2.758 -10.426 1.00 0.00 N ATOM 0 H LYS A 11 -1.995 1.399 -7.500 1.00 0.00 H new ATOM 0 HA LYS A 11 0.121 0.994 -5.732 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.008 0.006 -7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.062 1.584 -8.709 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.266 2.018 -7.875 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.308 0.387 -7.235 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.381 0.414 -9.425 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.902 -0.522 -9.520 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.072 0.939 -11.471 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.712 1.435 -10.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.142 3.280 -11.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.950 3.253 -9.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.397 2.703 -10.309 1.00 0.00 H new ATOM 171 N GLY A 12 1.372 3.073 -5.354 1.00 0.00 N ATOM 172 CA GLY A 12 2.031 4.321 -5.036 1.00 0.00 C ATOM 173 C GLY A 12 1.444 5.000 -3.816 1.00 0.00 C ATOM 174 O GLY A 12 2.032 5.936 -3.278 1.00 0.00 O ATOM 0 H GLY A 12 1.642 2.285 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.091 4.134 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.958 4.993 -5.891 1.00 0.00 H new ATOM 178 N LEU A 13 0.290 4.530 -3.367 1.00 0.00 N ATOM 179 CA LEU A 13 -0.381 5.144 -2.234 1.00 0.00 C ATOM 180 C LEU A 13 -0.174 4.319 -0.964 1.00 0.00 C ATOM 181 O LEU A 13 0.038 3.105 -1.030 1.00 0.00 O ATOM 182 CB LEU A 13 -1.873 5.307 -2.533 1.00 0.00 C ATOM 183 CG LEU A 13 -2.206 6.241 -3.701 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.711 6.398 -3.856 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.548 7.599 -3.507 1.00 0.00 C ATOM 0 H LEU A 13 -0.198 3.729 -3.768 1.00 0.00 H new ATOM 0 HA LEU A 13 0.054 6.130 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.295 4.324 -2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.368 5.681 -1.637 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.813 5.794 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.923 7.065 -4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.161 5.424 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.129 6.818 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.797 8.247 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.909 8.049 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.466 7.475 -3.453 1.00 0.00 H new ATOM 197 N PRO A 14 -0.214 4.982 0.210 1.00 0.00 N ATOM 198 CA PRO A 14 0.000 4.329 1.507 1.00 0.00 C ATOM 199 C PRO A 14 -1.065 3.288 1.833 1.00 0.00 C ATOM 200 O PRO A 14 -2.256 3.499 1.594 1.00 0.00 O ATOM 201 CB PRO A 14 -0.072 5.478 2.524 1.00 0.00 C ATOM 202 CG PRO A 14 0.093 6.725 1.729 1.00 0.00 C ATOM 203 CD PRO A 14 -0.457 6.426 0.363 1.00 0.00 C ATOM 0 HA PRO A 14 0.946 3.788 1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.025 5.474 3.054 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.711 5.386 3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.442 7.555 2.191 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.142 7.014 1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.518 6.665 0.295 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.050 7.004 -0.410 1.00 0.00 H new ATOM 211 N CYS A 15 -0.617 2.173 2.386 1.00 0.00 N ATOM 212 CA CYS A 15 -1.499 1.104 2.823 1.00 0.00 C ATOM 213 C CYS A 15 -0.826 0.323 3.945 1.00 0.00 C ATOM 214 O CYS A 15 0.353 -0.005 3.854 1.00 0.00 O ATOM 215 CB CYS A 15 -1.844 0.180 1.654 1.00 0.00 C ATOM 216 SG CYS A 15 -0.398 -0.470 0.760 1.00 0.00 S ATOM 0 H CYS A 15 0.373 1.983 2.545 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.429 1.535 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.431 -0.658 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.477 0.723 0.952 1.00 0.00 H new ATOM 221 N MET A 16 -1.566 0.039 5.006 1.00 0.00 N ATOM 222 CA MET A 16 -0.988 -0.606 6.184 1.00 0.00 C ATOM 223 C MET A 16 -1.306 -2.093 6.208 1.00 0.00 C ATOM 224 O MET A 16 -1.024 -2.783 7.188 1.00 0.00 O ATOM 225 CB MET A 16 -1.497 0.050 7.472 1.00 0.00 C ATOM 226 CG MET A 16 -1.228 1.549 7.558 1.00 0.00 C ATOM 227 SD MET A 16 -1.821 2.274 9.100 1.00 0.00 S ATOM 228 CE MET A 16 -0.810 1.404 10.299 1.00 0.00 C ATOM 0 H MET A 16 -2.563 0.242 5.080 1.00 0.00 H new ATOM 0 HA MET A 16 0.093 -0.481 6.126 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.570 -0.121 7.554 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.030 -0.441 8.326 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.157 1.728 7.465 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.709 2.049 6.717 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.804 1.956 11.239 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.220 0.408 10.466 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.209 1.319 9.922 1.00 0.00 H new ATOM 238 N GLU A 17 -1.894 -2.578 5.131 1.00 0.00 N ATOM 239 CA GLU A 17 -2.229 -3.985 5.005 1.00 0.00 C ATOM 240 C GLU A 17 -2.232 -4.366 3.530 1.00 0.00 C ATOM 241 O GLU A 17 -2.742 -3.633 2.688 1.00 0.00 O ATOM 242 CB GLU A 17 -3.600 -4.261 5.639 1.00 0.00 C ATOM 243 CG GLU A 17 -3.941 -5.739 5.753 1.00 0.00 C ATOM 244 CD GLU A 17 -5.228 -5.983 6.508 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.182 -6.091 7.753 1.00 0.00 O ATOM 246 OE2 GLU A 17 -6.293 -6.072 5.866 1.00 0.00 O ATOM 0 H GLU A 17 -2.152 -2.012 4.323 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.487 -4.588 5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.626 -3.815 6.633 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.369 -3.765 5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.024 -6.167 4.754 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.125 -6.258 6.256 1.00 0.00 H new ATOM 253 N HIS A 18 -1.633 -5.523 3.240 1.00 0.00 N ATOM 254 CA HIS A 18 -1.426 -5.999 1.869 1.00 0.00 C ATOM 255 C HIS A 18 -2.717 -6.035 1.059 1.00 0.00 C ATOM 256 O HIS A 18 -2.698 -5.798 -0.145 1.00 0.00 O ATOM 257 CB HIS A 18 -0.805 -7.401 1.881 1.00 0.00 C ATOM 258 CG HIS A 18 0.687 -7.419 2.036 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.523 -8.059 1.148 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.491 -6.880 2.981 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.775 -7.912 1.539 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.784 -7.200 2.648 1.00 0.00 N ATOM 0 H HIS A 18 -1.276 -6.160 3.952 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.751 -5.289 1.392 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.249 -7.974 2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.067 -7.909 0.953 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.174 -6.305 3.838 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.645 -8.308 1.036 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.616 -6.931 3.173 1.00 0.00 H new ATOM 271 N SER A 19 -3.825 -6.332 1.721 1.00 0.00 N ATOM 272 CA SER A 19 -5.110 -6.475 1.052 1.00 0.00 C ATOM 273 C SER A 19 -5.692 -5.120 0.632 1.00 0.00 C ATOM 274 O SER A 19 -6.627 -5.056 -0.168 1.00 0.00 O ATOM 275 CB SER A 19 -6.082 -7.204 1.969 1.00 0.00 C ATOM 276 OG SER A 19 -5.535 -8.432 2.420 1.00 0.00 O ATOM 0 H SER A 19 -3.860 -6.480 2.730 1.00 0.00 H new ATOM 0 HA SER A 19 -4.954 -7.055 0.143 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.322 -6.573 2.825 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.016 -7.391 1.439 1.00 0.00 H new ATOM 0 HG SER A 19 -6.178 -8.880 3.009 1.00 0.00 H new ATOM 282 N ASP A 20 -5.154 -4.042 1.188 1.00 0.00 N ATOM 283 CA ASP A 20 -5.565 -2.696 0.797 1.00 0.00 C ATOM 284 C ASP A 20 -5.100 -2.400 -0.620 1.00 0.00 C ATOM 285 O ASP A 20 -5.866 -1.907 -1.452 1.00 0.00 O ATOM 286 CB ASP A 20 -4.974 -1.646 1.742 1.00 0.00 C ATOM 287 CG ASP A 20 -5.623 -1.625 3.109 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.795 -2.705 3.714 1.00 0.00 O ATOM 289 OD2 ASP A 20 -5.947 -0.520 3.594 1.00 0.00 O ATOM 0 H ASP A 20 -4.434 -4.071 1.910 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.653 -2.650 0.850 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.907 -1.835 1.859 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.076 -0.661 1.286 1.00 0.00 H new ATOM 294 N CYS A 21 -3.839 -2.710 -0.873 1.00 0.00 N ATOM 295 CA CYS A 21 -3.221 -2.490 -2.177 1.00 0.00 C ATOM 296 C CYS A 21 -3.864 -3.372 -3.239 1.00 0.00 C ATOM 297 O CYS A 21 -4.079 -4.565 -3.030 1.00 0.00 O ATOM 298 CB CYS A 21 -1.717 -2.786 -2.084 1.00 0.00 C ATOM 299 SG CYS A 21 -0.836 -2.887 -3.681 1.00 0.00 S ATOM 0 H CYS A 21 -3.212 -3.122 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.372 -1.450 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.248 -2.010 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.582 -3.729 -1.554 1.00 0.00 H new ATOM 304 N CYS A 22 -4.173 -2.756 -4.377 1.00 0.00 N ATOM 305 CA CYS A 22 -4.754 -3.454 -5.523 1.00 0.00 C ATOM 306 C CYS A 22 -3.897 -4.636 -5.970 1.00 0.00 C ATOM 307 O CYS A 22 -4.406 -5.598 -6.546 1.00 0.00 O ATOM 308 CB CYS A 22 -4.916 -2.485 -6.693 1.00 0.00 C ATOM 309 SG CYS A 22 -6.080 -1.125 -6.379 1.00 0.00 S ATOM 0 H CYS A 22 -4.028 -1.758 -4.532 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.725 -3.838 -5.210 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.941 -2.064 -6.939 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.253 -3.042 -7.567 1.00 0.00 H new ATOM 314 N ARG A 23 -2.598 -4.559 -5.712 1.00 0.00 N ATOM 315 CA ARG A 23 -1.679 -5.613 -6.113 1.00 0.00 C ATOM 316 C ARG A 23 -1.598 -6.713 -5.053 1.00 0.00 C ATOM 317 O ARG A 23 -0.986 -7.757 -5.281 1.00 0.00 O ATOM 318 CB ARG A 23 -0.289 -5.027 -6.390 1.00 0.00 C ATOM 319 CG ARG A 23 -0.264 -4.079 -7.581 1.00 0.00 C ATOM 320 CD ARG A 23 1.128 -3.507 -7.836 1.00 0.00 C ATOM 321 NE ARG A 23 2.140 -4.553 -7.988 1.00 0.00 N ATOM 322 CZ ARG A 23 2.443 -5.141 -9.145 1.00 0.00 C ATOM 323 NH1 ARG A 23 1.793 -4.812 -10.255 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.396 -6.064 -9.187 1.00 0.00 N ATOM 0 H ARG A 23 -2.158 -3.777 -5.227 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.060 -6.064 -7.029 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.057 -4.496 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.413 -5.842 -6.568 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.606 -4.608 -8.471 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.964 -3.262 -7.407 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.106 -2.892 -8.736 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.406 -2.853 -7.010 1.00 0.00 H new ATOM 0 HE ARG A 23 2.646 -4.851 -7.154 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.058 -4.106 -10.225 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.029 -5.265 -11.138 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.894 -6.322 -8.335 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.630 -6.516 -10.071 1.00 0.00 H new ATOM 338 N GLY A 24 -2.221 -6.477 -3.901 1.00 0.00 N ATOM 339 CA GLY A 24 -2.225 -7.463 -2.836 1.00 0.00 C ATOM 340 C GLY A 24 -0.937 -7.462 -2.038 1.00 0.00 C ATOM 341 O GLY A 24 -0.729 -8.311 -1.170 1.00 0.00 O ATOM 0 H GLY A 24 -2.725 -5.616 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.063 -7.267 -2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.383 -8.453 -3.263 1.00 0.00 H new ATOM 345 N VAL A 25 -0.077 -6.497 -2.317 1.00 0.00 N ATOM 346 CA VAL A 25 1.216 -6.416 -1.669 1.00 0.00 C ATOM 347 C VAL A 25 1.566 -4.975 -1.303 1.00 0.00 C ATOM 348 O VAL A 25 1.692 -4.105 -2.165 1.00 0.00 O ATOM 349 CB VAL A 25 2.325 -7.052 -2.546 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.068 -6.790 -4.019 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.708 -6.553 -2.145 1.00 0.00 C ATOM 0 H VAL A 25 -0.255 -5.755 -2.993 1.00 0.00 H new ATOM 0 HA VAL A 25 1.154 -6.988 -0.743 1.00 0.00 H new ATOM 0 HB VAL A 25 2.298 -8.129 -2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.860 -7.246 -4.613 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.108 -7.220 -4.303 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.052 -5.715 -4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.461 -7.019 -2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.753 -5.470 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.901 -6.812 -1.104 1.00 0.00 H new ATOM 361 N CYS A 26 1.695 -4.736 -0.009 1.00 0.00 N ATOM 362 CA CYS A 26 2.072 -3.431 0.506 1.00 0.00 C ATOM 363 C CYS A 26 3.477 -3.492 1.088 1.00 0.00 C ATOM 364 O CYS A 26 3.746 -4.284 1.987 1.00 0.00 O ATOM 365 CB CYS A 26 1.079 -2.977 1.582 1.00 0.00 C ATOM 366 SG CYS A 26 -0.551 -2.486 0.939 1.00 0.00 S ATOM 0 H CYS A 26 1.542 -5.440 0.713 1.00 0.00 H new ATOM 0 HA CYS A 26 2.054 -2.711 -0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.944 -3.786 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.510 -2.137 2.126 1.00 0.00 H new ATOM 371 N GLU A 27 4.368 -2.670 0.558 1.00 0.00 N ATOM 372 CA GLU A 27 5.746 -2.627 1.021 1.00 0.00 C ATOM 373 C GLU A 27 6.075 -1.231 1.530 1.00 0.00 C ATOM 374 O GLU A 27 5.785 -0.238 0.857 1.00 0.00 O ATOM 375 CB GLU A 27 6.700 -3.021 -0.108 1.00 0.00 C ATOM 376 CG GLU A 27 6.597 -4.486 -0.510 1.00 0.00 C ATOM 377 CD GLU A 27 7.118 -5.424 0.559 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.351 -5.467 0.772 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.306 -6.125 1.196 1.00 0.00 O ATOM 0 H GLU A 27 4.160 -2.019 -0.199 1.00 0.00 H new ATOM 0 HA GLU A 27 5.868 -3.339 1.837 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.495 -2.399 -0.979 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.723 -2.809 0.202 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.556 -4.728 -0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.157 -4.646 -1.432 1.00 0.00 H new ATOM 386 N ALA A 28 6.663 -1.165 2.722 1.00 0.00 N ATOM 387 CA ALA A 28 6.961 0.105 3.382 1.00 0.00 C ATOM 388 C ALA A 28 5.690 0.922 3.582 1.00 0.00 C ATOM 389 O ALA A 28 5.711 2.150 3.539 1.00 0.00 O ATOM 390 CB ALA A 28 7.992 0.899 2.591 1.00 0.00 C ATOM 0 H ALA A 28 6.946 -1.986 3.256 1.00 0.00 H new ATOM 0 HA ALA A 28 7.382 -0.115 4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.197 1.840 3.102 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.913 0.321 2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.605 1.105 1.593 1.00 0.00 H new ATOM 396 N LEU A 29 4.587 0.212 3.810 1.00 0.00 N ATOM 397 CA LEU A 29 3.268 0.820 3.982 1.00 0.00 C ATOM 398 C LEU A 29 2.825 1.562 2.720 1.00 0.00 C ATOM 399 O LEU A 29 2.119 2.568 2.793 1.00 0.00 O ATOM 400 CB LEU A 29 3.253 1.763 5.191 1.00 0.00 C ATOM 401 CG LEU A 29 3.685 1.134 6.518 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.569 2.140 7.652 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.860 -0.103 6.823 1.00 0.00 C ATOM 0 H LEU A 29 4.582 -0.806 3.881 1.00 0.00 H new ATOM 0 HA LEU A 29 2.558 0.013 4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.907 2.609 4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.245 2.161 5.308 1.00 0.00 H new ATOM 0 HG LEU A 29 4.729 0.836 6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.881 1.673 8.586 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.209 2.998 7.444 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.534 2.472 7.740 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.185 -0.533 7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.807 0.170 6.890 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.995 -0.836 6.027 1.00 0.00 H new ATOM 415 N PHE A 30 3.253 1.065 1.566 1.00 0.00 N ATOM 416 CA PHE A 30 2.813 1.595 0.280 1.00 0.00 C ATOM 417 C PHE A 30 2.459 0.460 -0.669 1.00 0.00 C ATOM 418 O PHE A 30 3.101 -0.592 -0.661 1.00 0.00 O ATOM 419 CB PHE A 30 3.903 2.454 -0.367 1.00 0.00 C ATOM 420 CG PHE A 30 4.078 3.816 0.241 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.302 4.881 -0.189 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.023 4.038 1.229 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.465 6.138 0.353 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.192 5.295 1.776 1.00 0.00 C ATOM 425 CZ PHE A 30 4.410 6.346 1.339 1.00 0.00 C ATOM 0 H PHE A 30 3.910 0.288 1.494 1.00 0.00 H new ATOM 0 HA PHE A 30 1.934 2.212 0.466 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.851 1.920 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.672 2.572 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.560 4.724 -0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.635 3.218 1.576 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.855 6.959 0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.934 5.456 2.544 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.537 7.329 1.767 1.00 0.00 H new ATOM 435 N CYS A 31 1.432 0.669 -1.478 1.00 0.00 N ATOM 436 CA CYS A 31 1.072 -0.287 -2.513 1.00 0.00 C ATOM 437 C CYS A 31 2.170 -0.278 -3.570 1.00 0.00 C ATOM 438 O CYS A 31 2.358 0.726 -4.258 1.00 0.00 O ATOM 439 CB CYS A 31 -0.295 0.084 -3.112 1.00 0.00 C ATOM 440 SG CYS A 31 -0.894 -1.008 -4.451 1.00 0.00 S ATOM 0 H CYS A 31 0.833 1.493 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 31 0.984 -1.292 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.034 0.086 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.239 1.103 -3.496 1.00 0.00 H new ATOM 445 N GLN A 32 2.913 -1.383 -3.652 1.00 0.00 N ATOM 446 CA GLN A 32 4.143 -1.449 -4.447 1.00 0.00 C ATOM 447 C GLN A 32 3.942 -0.948 -5.880 1.00 0.00 C ATOM 448 O GLN A 32 4.563 0.078 -6.235 1.00 0.00 O ATOM 449 CB GLN A 32 4.732 -2.869 -4.456 1.00 0.00 C ATOM 450 CG GLN A 32 3.822 -3.921 -5.054 1.00 0.00 C ATOM 451 CD GLN A 32 4.576 -5.154 -5.514 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.169 -5.821 -6.462 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.678 -5.465 -4.852 1.00 0.00 N ATOM 454 OXT GLN A 32 3.169 -1.565 -6.637 1.00 0.00 O ATOM 0 H GLN A 32 2.682 -2.253 -3.173 1.00 0.00 H new ATOM 0 HA GLN A 32 4.855 -0.780 -3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.669 -2.857 -5.014 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.974 -3.155 -3.432 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.075 -4.212 -4.315 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.284 -3.492 -5.900 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.984 -4.886 -4.070 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.222 -6.284 -5.124 1.00 0.00 H new