USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.267 USER MOD Single : A 14 ASN : amide:sc= -1.21 K(o=-1.2,f=-1.8) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.595 USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0165) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0287 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.178 -2.497 2.615 1.00 0.00 N ATOM 129 CA ARG A 10 7.042 -2.527 1.397 1.00 0.00 C ATOM 130 C ARG A 10 6.156 -2.741 0.169 1.00 0.00 C ATOM 131 O ARG A 10 5.309 -3.615 0.156 1.00 0.00 O ATOM 132 CB ARG A 10 8.044 -3.678 1.511 1.00 0.00 C ATOM 133 CG ARG A 10 8.820 -3.554 2.822 1.00 0.00 C ATOM 134 CD ARG A 10 10.176 -4.247 2.683 1.00 0.00 C ATOM 135 NE ARG A 10 11.207 -3.489 3.456 1.00 0.00 N ATOM 136 CZ ARG A 10 12.398 -3.999 3.698 1.00 0.00 C ATOM 137 NH1 ARG A 10 12.734 -5.195 3.270 1.00 0.00 N ATOM 138 NH2 ARG A 10 13.264 -3.299 4.379 1.00 0.00 N ATOM 0 HA ARG A 10 7.585 -1.586 1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.521 -4.634 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.732 -3.659 0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.962 -2.503 3.075 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.252 -4.004 3.636 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.112 -5.271 3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.462 -4.302 1.633 1.00 0.00 H new ATOM 0 HE ARG A 10 10.984 -2.556 3.804 1.00 0.00 H new ATOM 0 HH11 ARG A 10 12.066 -5.752 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.662 -5.566 3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.015 -2.369 4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.189 -3.682 4.573 1.00 0.00 H new ATOM 152 N CYS A 11 6.329 -1.942 -0.856 1.00 0.00 N ATOM 153 CA CYS A 11 5.477 -2.097 -2.074 1.00 0.00 C ATOM 154 C CYS A 11 6.231 -1.663 -3.327 1.00 0.00 C ATOM 155 O CYS A 11 7.364 -1.226 -3.278 1.00 0.00 O ATOM 156 CB CYS A 11 4.221 -1.226 -1.948 1.00 0.00 C ATOM 157 SG CYS A 11 4.673 0.452 -1.431 1.00 0.00 S ATOM 0 H CYS A 11 7.020 -1.193 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 11 5.207 -3.150 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.696 -1.191 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.536 -1.666 -1.223 1.00 0.00 H new ATOM 162 N SER A 12 5.575 -1.765 -4.449 1.00 0.00 N ATOM 163 CA SER A 12 6.185 -1.345 -5.743 1.00 0.00 C ATOM 164 C SER A 12 5.206 -0.437 -6.504 1.00 0.00 C ATOM 165 O SER A 12 5.426 -0.106 -7.654 1.00 0.00 O ATOM 166 CB SER A 12 6.495 -2.584 -6.586 1.00 0.00 C ATOM 167 OG SER A 12 7.859 -2.944 -6.407 1.00 0.00 O ATOM 0 H SER A 12 4.625 -2.128 -4.526 1.00 0.00 H new ATOM 0 HA SER A 12 7.107 -0.798 -5.548 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.847 -3.410 -6.292 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.295 -2.382 -7.638 1.00 0.00 H new ATOM 0 HG SER A 12 8.061 -3.738 -6.944 1.00 0.00 H new ATOM 173 N SER A 13 4.123 -0.033 -5.873 1.00 0.00 N ATOM 174 CA SER A 13 3.130 0.846 -6.548 1.00 0.00 C ATOM 175 C SER A 13 2.002 1.156 -5.560 1.00 0.00 C ATOM 176 O SER A 13 1.879 0.519 -4.531 1.00 0.00 O ATOM 177 CB SER A 13 2.569 0.127 -7.776 1.00 0.00 C ATOM 178 OG SER A 13 1.349 0.741 -8.174 1.00 0.00 O ATOM 0 H SER A 13 3.890 -0.281 -4.911 1.00 0.00 H new ATOM 0 HA SER A 13 3.602 1.775 -6.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.290 0.165 -8.593 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.400 -0.925 -7.548 1.00 0.00 H new ATOM 0 HG SER A 13 0.992 0.280 -8.962 1.00 0.00 H new ATOM 184 N ASN A 14 1.188 2.135 -5.857 1.00 0.00 N ATOM 185 CA ASN A 14 0.072 2.502 -4.932 1.00 0.00 C ATOM 186 C ASN A 14 -0.866 1.305 -4.731 1.00 0.00 C ATOM 187 O ASN A 14 -1.332 1.053 -3.635 1.00 0.00 O ATOM 188 CB ASN A 14 -0.717 3.670 -5.528 1.00 0.00 C ATOM 189 CG ASN A 14 -0.178 4.990 -4.973 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.019 5.184 -4.893 1.00 0.00 O ATOM 191 ND2 ASN A 14 -1.016 5.911 -4.586 1.00 0.00 N ATOM 0 H ASN A 14 1.248 2.700 -6.704 1.00 0.00 H new ATOM 0 HA ASN A 14 0.491 2.791 -3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.635 3.660 -6.615 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.775 3.568 -5.287 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.667 6.795 -4.216 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.021 5.747 -4.653 1.00 0.00 H new ATOM 198 N ARG A 15 -1.155 0.576 -5.780 1.00 0.00 N ATOM 199 CA ARG A 15 -2.075 -0.596 -5.653 1.00 0.00 C ATOM 200 C ARG A 15 -1.397 -1.748 -4.905 1.00 0.00 C ATOM 201 O ARG A 15 -2.046 -2.698 -4.506 1.00 0.00 O ATOM 202 CB ARG A 15 -2.497 -1.060 -7.051 1.00 0.00 C ATOM 203 CG ARG A 15 -3.959 -0.678 -7.309 1.00 0.00 C ATOM 204 CD ARG A 15 -4.034 0.785 -7.747 1.00 0.00 C ATOM 205 NE ARG A 15 -4.307 1.649 -6.557 1.00 0.00 N ATOM 206 CZ ARG A 15 -5.490 1.665 -5.976 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.482 0.922 -6.413 1.00 0.00 N ATOM 208 NH2 ARG A 15 -5.681 2.436 -4.940 1.00 0.00 N ATOM 0 H ARG A 15 -0.793 0.742 -6.719 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.952 -0.292 -5.082 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.855 -0.604 -7.804 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.373 -2.139 -7.138 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.384 -1.322 -8.079 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.550 -0.829 -6.406 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.098 1.083 -8.219 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.820 0.913 -8.491 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.561 2.239 -6.187 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.346 0.314 -7.220 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.388 0.954 -5.945 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.919 3.017 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.592 2.458 -4.481 1.00 0.00 H new ATOM 222 N ASP A 16 -0.109 -1.675 -4.705 1.00 0.00 N ATOM 223 CA ASP A 16 0.604 -2.762 -3.977 1.00 0.00 C ATOM 224 C ASP A 16 0.413 -2.597 -2.459 1.00 0.00 C ATOM 225 O ASP A 16 0.908 -3.394 -1.683 1.00 0.00 O ATOM 226 CB ASP A 16 2.096 -2.688 -4.313 1.00 0.00 C ATOM 227 CG ASP A 16 2.464 -3.801 -5.298 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.042 -3.717 -6.439 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.161 -4.717 -4.893 1.00 0.00 O ATOM 0 H ASP A 16 0.483 -0.905 -5.017 1.00 0.00 H new ATOM 0 HA ASP A 16 0.199 -3.727 -4.281 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.333 -1.715 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.688 -2.785 -3.403 1.00 0.00 H new ATOM 234 N CYS A 17 -0.284 -1.570 -2.026 1.00 0.00 N ATOM 235 CA CYS A 17 -0.483 -1.364 -0.562 1.00 0.00 C ATOM 236 C CYS A 17 -1.891 -1.799 -0.155 1.00 0.00 C ATOM 237 O CYS A 17 -2.631 -2.357 -0.942 1.00 0.00 O ATOM 238 CB CYS A 17 -0.286 0.112 -0.232 1.00 0.00 C ATOM 239 SG CYS A 17 1.441 0.560 -0.517 1.00 0.00 S ATOM 0 H CYS A 17 -0.721 -0.870 -2.625 1.00 0.00 H new ATOM 0 HA CYS A 17 0.242 -1.964 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.940 0.726 -0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.557 0.304 0.806 1.00 0.00 H new ATOM 244 N CYS A 18 -2.259 -1.556 1.081 1.00 0.00 N ATOM 245 CA CYS A 18 -3.602 -1.960 1.563 1.00 0.00 C ATOM 246 C CYS A 18 -4.504 -0.728 1.693 1.00 0.00 C ATOM 247 O CYS A 18 -4.135 0.367 1.312 1.00 0.00 O ATOM 248 CB CYS A 18 -3.442 -2.622 2.927 1.00 0.00 C ATOM 249 SG CYS A 18 -3.216 -4.408 2.739 1.00 0.00 S ATOM 0 H CYS A 18 -1.675 -1.091 1.776 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.058 -2.653 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.586 -2.194 3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.321 -2.423 3.540 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.079 -4.954 3.911 1.00 0.00 H new ATOM 254 N GLU A 19 -5.684 -0.907 2.229 1.00 0.00 N ATOM 255 CA GLU A 19 -6.630 0.237 2.392 1.00 0.00 C ATOM 256 C GLU A 19 -6.029 1.275 3.336 1.00 0.00 C ATOM 257 O GLU A 19 -6.012 2.457 3.047 1.00 0.00 O ATOM 258 CB GLU A 19 -7.944 -0.281 2.980 1.00 0.00 C ATOM 259 CG GLU A 19 -9.116 0.506 2.392 1.00 0.00 C ATOM 260 CD GLU A 19 -9.447 1.688 3.306 1.00 0.00 C ATOM 261 OE1 GLU A 19 -9.803 1.446 4.448 1.00 0.00 O ATOM 262 OE2 GLU A 19 -9.341 2.813 2.848 1.00 0.00 O ATOM 0 H GLU A 19 -6.035 -1.804 2.563 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.813 0.698 1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.059 -1.342 2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.933 -0.180 4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.863 0.864 1.394 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.987 -0.141 2.287 1.00 0.00 H new ATOM 269 N LEU A 20 -5.541 0.836 4.462 1.00 0.00 N ATOM 270 CA LEU A 20 -4.934 1.781 5.453 1.00 0.00 C ATOM 271 C LEU A 20 -3.797 2.575 4.801 1.00 0.00 C ATOM 272 O LEU A 20 -3.438 3.646 5.255 1.00 0.00 O ATOM 273 CB LEU A 20 -4.386 0.992 6.645 1.00 0.00 C ATOM 274 CG LEU A 20 -3.449 -0.120 6.147 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.162 -0.122 6.978 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.142 -1.479 6.288 1.00 0.00 C ATOM 0 H LEU A 20 -5.534 -0.144 4.745 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.702 2.475 5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.848 1.659 7.318 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.208 0.559 7.215 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.207 0.060 5.100 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.500 -0.912 6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.663 0.842 6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.406 -0.298 8.026 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.476 -2.266 5.934 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.388 -1.655 7.335 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.057 -1.484 5.695 1.00 0.00 H new ATOM 288 N THR A 21 -3.233 2.058 3.740 1.00 0.00 N ATOM 289 CA THR A 21 -2.124 2.774 3.048 1.00 0.00 C ATOM 290 C THR A 21 -2.416 2.803 1.541 1.00 0.00 C ATOM 291 O THR A 21 -2.104 1.858 0.847 1.00 0.00 O ATOM 292 CB THR A 21 -0.808 2.033 3.296 1.00 0.00 C ATOM 293 OG1 THR A 21 -0.992 0.646 3.042 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.372 2.235 4.748 1.00 0.00 C ATOM 0 H THR A 21 -3.496 1.165 3.322 1.00 0.00 H new ATOM 0 HA THR A 21 -2.044 3.792 3.430 1.00 0.00 H new ATOM 0 HB THR A 21 -0.039 2.425 2.631 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.284 0.135 3.488 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.565 1.707 4.923 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.231 3.298 4.941 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.139 1.844 5.416 1.00 0.00 H new ATOM 302 N PRO A 22 -3.018 3.874 1.065 1.00 0.00 N ATOM 303 CA PRO A 22 -3.375 4.035 -0.374 1.00 0.00 C ATOM 304 C PRO A 22 -2.221 4.662 -1.168 1.00 0.00 C ATOM 305 O PRO A 22 -2.388 5.034 -2.315 1.00 0.00 O ATOM 306 CB PRO A 22 -4.579 4.966 -0.326 1.00 0.00 C ATOM 307 CG PRO A 22 -4.492 5.754 0.972 1.00 0.00 C ATOM 308 CD PRO A 22 -3.438 5.082 1.856 1.00 0.00 C ATOM 0 HA PRO A 22 -3.583 3.088 -0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.579 5.638 -1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.507 4.396 -0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.219 6.790 0.773 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.459 5.770 1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.595 5.746 2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.850 4.801 2.825 1.00 0.00 H new ATOM 316 N VAL A 23 -1.053 4.779 -0.576 1.00 0.00 N ATOM 317 CA VAL A 23 0.099 5.377 -1.314 1.00 0.00 C ATOM 318 C VAL A 23 1.317 4.472 -1.194 1.00 0.00 C ATOM 319 O VAL A 23 1.480 3.744 -0.234 1.00 0.00 O ATOM 320 CB VAL A 23 0.435 6.750 -0.729 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.525 7.421 -1.569 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.814 7.626 -0.738 1.00 0.00 C ATOM 0 H VAL A 23 -0.852 4.487 0.381 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.174 5.484 -2.364 1.00 0.00 H new ATOM 0 HB VAL A 23 0.791 6.625 0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.760 8.398 -1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.421 6.800 -1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.172 7.543 -2.593 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.575 8.604 -0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.168 7.744 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.592 7.156 -0.137 1.00 0.00 H new ATOM 332 N CYS A 24 2.176 4.528 -2.170 1.00 0.00 N ATOM 333 CA CYS A 24 3.405 3.699 -2.150 1.00 0.00 C ATOM 334 C CYS A 24 4.567 4.574 -2.615 1.00 0.00 C ATOM 335 O CYS A 24 4.856 4.661 -3.795 1.00 0.00 O ATOM 336 CB CYS A 24 3.216 2.509 -3.094 1.00 0.00 C ATOM 337 SG CYS A 24 4.723 1.502 -3.152 1.00 0.00 S ATOM 0 H CYS A 24 2.075 5.123 -2.992 1.00 0.00 H new ATOM 0 HA CYS A 24 3.610 3.319 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.377 1.900 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.971 2.866 -4.094 1.00 0.00 H new ATOM 342 N LYS A 25 5.230 5.225 -1.696 1.00 0.00 N ATOM 343 CA LYS A 25 6.375 6.103 -2.086 1.00 0.00 C ATOM 344 C LYS A 25 7.667 5.537 -1.530 1.00 0.00 C ATOM 345 O LYS A 25 7.708 4.977 -0.454 1.00 0.00 O ATOM 346 CB LYS A 25 6.168 7.518 -1.556 1.00 0.00 C ATOM 347 CG LYS A 25 7.298 8.432 -2.047 1.00 0.00 C ATOM 348 CD LYS A 25 6.748 9.840 -2.285 1.00 0.00 C ATOM 349 CE LYS A 25 6.338 10.459 -0.948 1.00 0.00 C ATOM 350 NZ LYS A 25 7.549 10.976 -0.249 1.00 0.00 N ATOM 0 H LYS A 25 5.030 5.188 -0.696 1.00 0.00 H new ATOM 0 HA LYS A 25 6.430 6.140 -3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.205 7.904 -1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.145 7.507 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.101 8.463 -1.310 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.726 8.037 -2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.503 10.460 -2.769 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.891 9.799 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.626 11.268 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.837 9.715 -0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.263 11.472 0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.174 10.182 -0.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.055 11.636 -0.874 1.00 0.00 H new ATOM 364 N ARG A 26 8.724 5.696 -2.268 1.00 0.00 N ATOM 365 CA ARG A 26 10.051 5.175 -1.827 1.00 0.00 C ATOM 366 C ARG A 26 9.957 3.658 -1.605 1.00 0.00 C ATOM 367 O ARG A 26 10.683 3.093 -0.809 1.00 0.00 O ATOM 368 CB ARG A 26 10.458 5.862 -0.523 1.00 0.00 C ATOM 369 CG ARG A 26 11.984 5.868 -0.408 1.00 0.00 C ATOM 370 CD ARG A 26 12.424 6.864 0.671 1.00 0.00 C ATOM 371 NE ARG A 26 13.097 6.125 1.784 1.00 0.00 N ATOM 372 CZ ARG A 26 14.334 5.684 1.667 1.00 0.00 C ATOM 373 NH1 ARG A 26 15.030 5.871 0.569 1.00 0.00 N ATOM 374 NH2 ARG A 26 14.880 5.046 2.665 1.00 0.00 N ATOM 0 H ARG A 26 8.730 6.171 -3.171 1.00 0.00 H new ATOM 0 HA ARG A 26 10.798 5.382 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.076 6.883 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.020 5.341 0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.342 4.869 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.428 6.137 -1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.105 7.601 0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.561 7.410 1.052 1.00 0.00 H new ATOM 0 HE ARG A 26 12.588 5.959 2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.615 6.368 -0.219 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.985 5.519 0.505 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.351 4.893 3.523 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.836 4.700 2.587 1.00 0.00 H new ATOM 388 N GLY A 27 9.061 2.999 -2.304 1.00 0.00 N ATOM 389 CA GLY A 27 8.905 1.524 -2.138 1.00 0.00 C ATOM 390 C GLY A 27 8.418 1.223 -0.721 1.00 0.00 C ATOM 391 O GLY A 27 8.739 0.198 -0.149 1.00 0.00 O ATOM 0 H GLY A 27 8.431 3.424 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.194 1.138 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.856 1.023 -2.322 1.00 0.00 H new ATOM 395 N SER A 28 7.642 2.111 -0.154 1.00 0.00 N ATOM 396 CA SER A 28 7.128 1.898 1.223 1.00 0.00 C ATOM 397 C SER A 28 5.682 2.379 1.292 1.00 0.00 C ATOM 398 O SER A 28 5.366 3.497 0.919 1.00 0.00 O ATOM 399 CB SER A 28 7.980 2.688 2.216 1.00 0.00 C ATOM 400 OG SER A 28 9.309 2.182 2.201 1.00 0.00 O ATOM 0 H SER A 28 7.343 2.981 -0.594 1.00 0.00 H new ATOM 0 HA SER A 28 7.176 0.839 1.475 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.978 3.746 1.953 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.559 2.608 3.218 1.00 0.00 H new ATOM 0 HG SER A 28 9.859 2.688 2.836 1.00 0.00 H new ATOM 406 N CYS A 29 4.807 1.535 1.757 1.00 0.00 N ATOM 407 CA CYS A 29 3.369 1.911 1.855 1.00 0.00 C ATOM 408 C CYS A 29 3.186 3.021 2.891 1.00 0.00 C ATOM 409 O CYS A 29 3.854 3.051 3.907 1.00 0.00 O ATOM 410 CB CYS A 29 2.555 0.688 2.281 1.00 0.00 C ATOM 411 SG CYS A 29 2.443 -0.471 0.900 1.00 0.00 S ATOM 0 H CYS A 29 5.027 0.592 2.077 1.00 0.00 H new ATOM 0 HA CYS A 29 3.027 2.267 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.025 0.205 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.557 0.993 2.595 1.00 0.00 H new ATOM 416 N VAL A 30 2.276 3.924 2.637 1.00 0.00 N ATOM 417 CA VAL A 30 2.024 5.034 3.597 1.00 0.00 C ATOM 418 C VAL A 30 0.558 5.464 3.493 1.00 0.00 C ATOM 419 O VAL A 30 -0.105 5.214 2.497 1.00 0.00 O ATOM 420 CB VAL A 30 2.940 6.218 3.273 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.397 5.806 3.484 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.741 6.644 1.817 1.00 0.00 C ATOM 0 H VAL A 30 1.694 3.939 1.800 1.00 0.00 H new ATOM 0 HA VAL A 30 2.233 4.695 4.612 1.00 0.00 H new ATOM 0 HB VAL A 30 2.694 7.052 3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.050 6.648 3.254 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.544 5.506 4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.637 4.970 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.395 7.487 1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.983 5.810 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.703 6.939 1.663 1.00 0.00 H new ATOM 432 N SER A 31 0.050 6.105 4.516 1.00 0.00 N ATOM 433 CA SER A 31 -1.371 6.554 4.495 1.00 0.00 C ATOM 434 C SER A 31 -1.448 7.992 3.970 1.00 0.00 C ATOM 435 O SER A 31 -2.115 8.838 4.538 1.00 0.00 O ATOM 436 CB SER A 31 -1.943 6.491 5.914 1.00 0.00 C ATOM 437 OG SER A 31 -0.984 7.001 6.831 1.00 0.00 O ATOM 0 H SER A 31 0.563 6.336 5.367 1.00 0.00 H new ATOM 0 HA SER A 31 -1.950 5.902 3.841 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.864 7.071 5.973 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.197 5.463 6.171 1.00 0.00 H new ATOM 0 HG SER A 31 -1.348 6.963 7.740 1.00 0.00 H new ATOM 443 N SER A 32 -0.769 8.274 2.885 1.00 0.00 N ATOM 444 CA SER A 32 -0.791 9.652 2.309 1.00 0.00 C ATOM 445 C SER A 32 -0.249 10.650 3.335 1.00 0.00 C ATOM 446 O SER A 32 0.920 10.989 3.243 1.00 0.00 O ATOM 447 CB SER A 32 -2.227 10.032 1.937 1.00 0.00 C ATOM 448 OG SER A 32 -2.202 11.011 0.907 1.00 0.00 O ATOM 449 OXT SER A 32 -1.011 11.057 4.196 1.00 0.00 O ATOM 0 H SER A 32 -0.197 7.603 2.371 1.00 0.00 H new ATOM 0 HA SER A 32 -0.166 9.677 1.416 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.774 9.150 1.603 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.751 10.420 2.811 1.00 0.00 H new ATOM 0 HG SER A 32 -3.120 11.255 0.665 1.00 0.00 H new