USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 85:sc= 0.987 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.273 USER MOD Single : A 30 LYS NZ :NH3+ 172:sc=-0.00191 (180deg=-0.0761) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.029 -6.495 2.185 1.00 0.00 N ATOM 170 CA ARG A 11 -4.864 -5.385 3.116 1.00 0.00 C ATOM 171 C ARG A 11 -5.257 -4.075 2.440 1.00 0.00 C ATOM 172 O ARG A 11 -4.754 -3.755 1.362 1.00 0.00 O ATOM 173 CB ARG A 11 -3.421 -5.309 3.624 1.00 0.00 C ATOM 174 CG ARG A 11 -3.182 -6.062 4.926 1.00 0.00 C ATOM 175 CD ARG A 11 -3.675 -7.500 4.847 1.00 0.00 C ATOM 176 NE ARG A 11 -2.838 -8.412 5.626 1.00 0.00 N ATOM 177 CZ ARG A 11 -2.082 -9.366 5.080 1.00 0.00 C ATOM 178 NH1 ARG A 11 -2.093 -9.555 3.770 1.00 0.00 N ATOM 179 NH2 ARG A 11 -1.315 -10.137 5.843 1.00 0.00 N ATOM 0 HA ARG A 11 -5.517 -5.553 3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.756 -5.708 2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.152 -4.263 3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.117 -6.055 5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.690 -5.548 5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.702 -7.551 5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.689 -7.821 3.806 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.832 -8.313 6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.680 -8.971 3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.514 -10.285 3.355 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.301 -10.002 6.854 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.740 -10.864 5.418 1.00 0.00 H new ATOM 193 N PRO A 12 -6.185 -3.322 3.059 1.00 0.00 N ATOM 194 CA PRO A 12 -6.669 -2.042 2.524 1.00 0.00 C ATOM 195 C PRO A 12 -5.583 -0.967 2.455 1.00 0.00 C ATOM 196 O PRO A 12 -4.410 -1.233 2.699 1.00 0.00 O ATOM 197 CB PRO A 12 -7.766 -1.621 3.514 1.00 0.00 C ATOM 198 CG PRO A 12 -8.112 -2.859 4.268 1.00 0.00 C ATOM 199 CD PRO A 12 -6.853 -3.671 4.322 1.00 0.00 C ATOM 0 HA PRO A 12 -7.016 -2.155 1.497 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.411 -0.838 4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.636 -1.223 2.991 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.466 -2.620 5.271 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.911 -3.409 3.771 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.242 -3.413 5.187 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.063 -4.739 4.387 1.00 0.00 H new ATOM 207 N ILE A 13 -5.999 0.254 2.142 1.00 0.00 N ATOM 208 CA ILE A 13 -5.086 1.388 2.009 1.00 0.00 C ATOM 209 C ILE A 13 -4.291 1.649 3.274 1.00 0.00 C ATOM 210 O ILE A 13 -3.092 1.393 3.329 1.00 0.00 O ATOM 211 CB ILE A 13 -5.844 2.682 1.653 1.00 0.00 C ATOM 212 CG1 ILE A 13 -7.125 2.363 0.883 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.949 3.610 0.852 1.00 0.00 C ATOM 214 CD1 ILE A 13 -7.920 3.589 0.482 1.00 0.00 C ATOM 0 H ILE A 13 -6.977 0.488 1.973 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.401 1.115 1.206 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.125 3.186 2.578 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.868 1.799 -0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.755 1.718 1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.496 4.520 0.607 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.068 3.864 1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.640 3.113 -0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.814 3.281 -0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.210 4.143 1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.309 4.226 -0.158 1.00 0.00 H new ATOM 226 N GLY A 14 -4.968 2.170 4.278 1.00 0.00 N ATOM 227 CA GLY A 14 -4.316 2.481 5.539 1.00 0.00 C ATOM 228 C GLY A 14 -3.971 1.251 6.362 1.00 0.00 C ATOM 229 O GLY A 14 -4.122 1.256 7.582 1.00 0.00 O ATOM 0 H GLY A 14 -5.964 2.387 4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.403 3.042 5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.967 3.130 6.125 1.00 0.00 H new ATOM 233 N ALA A 15 -3.493 0.202 5.709 1.00 0.00 N ATOM 234 CA ALA A 15 -3.135 -1.021 6.410 1.00 0.00 C ATOM 235 C ALA A 15 -1.625 -1.184 6.515 1.00 0.00 C ATOM 236 O ALA A 15 -0.857 -0.410 5.934 1.00 0.00 O ATOM 237 CB ALA A 15 -3.733 -2.229 5.715 1.00 0.00 C ATOM 0 H ALA A 15 -3.345 0.173 4.700 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.542 -0.948 7.419 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.454 -3.134 6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.819 -2.138 5.697 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.356 -2.285 4.694 1.00 0.00 H new ATOM 243 N SER A 16 -1.212 -2.178 7.288 1.00 0.00 N ATOM 244 CA SER A 16 0.193 -2.481 7.467 1.00 0.00 C ATOM 245 C SER A 16 0.624 -3.489 6.409 1.00 0.00 C ATOM 246 O SER A 16 -0.211 -4.214 5.869 1.00 0.00 O ATOM 247 CB SER A 16 0.440 -3.028 8.873 1.00 0.00 C ATOM 248 OG SER A 16 -0.224 -2.233 9.843 1.00 0.00 O ATOM 0 H SER A 16 -1.841 -2.792 7.805 1.00 0.00 H new ATOM 0 HA SER A 16 0.783 -1.572 7.353 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.087 -4.057 8.936 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.510 -3.045 9.080 1.00 0.00 H new ATOM 0 HG SER A 16 -0.056 -2.599 10.736 1.00 0.00 H new ATOM 254 N CYS A 17 1.913 -3.553 6.121 1.00 0.00 N ATOM 255 CA CYS A 17 2.393 -4.454 5.091 1.00 0.00 C ATOM 256 C CYS A 17 3.606 -5.271 5.531 1.00 0.00 C ATOM 257 O CYS A 17 4.292 -4.952 6.507 1.00 0.00 O ATOM 258 CB CYS A 17 2.743 -3.641 3.847 1.00 0.00 C ATOM 259 SG CYS A 17 3.267 -4.626 2.414 1.00 0.00 S ATOM 0 H CYS A 17 2.636 -2.999 6.580 1.00 0.00 H new ATOM 0 HA CYS A 17 1.596 -5.167 4.880 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.875 -3.046 3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.540 -2.941 4.100 1.00 0.00 H new ATOM 264 N ARG A 18 3.826 -6.345 4.792 1.00 0.00 N ATOM 265 CA ARG A 18 4.945 -7.262 4.997 1.00 0.00 C ATOM 266 C ARG A 18 5.524 -7.674 3.638 1.00 0.00 C ATOM 267 O ARG A 18 6.699 -8.017 3.520 1.00 0.00 O ATOM 268 CB ARG A 18 4.485 -8.507 5.765 1.00 0.00 C ATOM 269 CG ARG A 18 5.584 -9.542 5.959 1.00 0.00 C ATOM 270 CD ARG A 18 5.022 -10.952 6.069 1.00 0.00 C ATOM 271 NE ARG A 18 4.193 -11.316 4.918 1.00 0.00 N ATOM 272 CZ ARG A 18 4.669 -11.728 3.739 1.00 0.00 C ATOM 273 NH1 ARG A 18 5.980 -11.765 3.512 1.00 0.00 N ATOM 274 NH2 ARG A 18 3.824 -12.087 2.781 1.00 0.00 N ATOM 0 H ARG A 18 3.222 -6.613 4.015 1.00 0.00 H new ATOM 0 HA ARG A 18 5.713 -6.757 5.583 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.107 -8.203 6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.654 -8.967 5.231 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.281 -9.493 5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.151 -9.306 6.860 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.844 -11.662 6.159 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.429 -11.033 6.980 1.00 0.00 H new ATOM 0 HE ARG A 18 3.181 -11.250 5.024 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.632 -11.477 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.332 -12.081 2.609 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.818 -12.047 2.947 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.180 -12.402 1.879 1.00 0.00 H new ATOM 288 N ASP A 19 4.667 -7.629 2.625 1.00 0.00 N ATOM 289 CA ASP A 19 4.998 -7.979 1.251 1.00 0.00 C ATOM 290 C ASP A 19 3.997 -7.250 0.372 1.00 0.00 C ATOM 291 O ASP A 19 2.860 -7.064 0.805 1.00 0.00 O ATOM 292 CB ASP A 19 4.878 -9.498 1.057 1.00 0.00 C ATOM 293 CG ASP A 19 5.259 -9.980 -0.333 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.507 -9.703 -1.294 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.286 -10.673 -0.451 1.00 0.00 O ATOM 0 H ASP A 19 3.696 -7.340 2.741 1.00 0.00 H new ATOM 0 HA ASP A 19 6.019 -7.695 0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.512 -9.998 1.789 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.852 -9.800 1.265 1.00 0.00 H new ATOM 300 N ASP A 20 4.379 -6.823 -0.823 1.00 0.00 N ATOM 301 CA ASP A 20 3.444 -6.098 -1.687 1.00 0.00 C ATOM 302 C ASP A 20 2.160 -6.899 -1.882 1.00 0.00 C ATOM 303 O ASP A 20 1.060 -6.341 -1.896 1.00 0.00 O ATOM 304 CB ASP A 20 4.051 -5.790 -3.054 1.00 0.00 C ATOM 305 CG ASP A 20 5.365 -5.045 -2.954 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.413 -5.705 -2.820 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.342 -3.797 -2.994 1.00 0.00 O ATOM 0 H ASP A 20 5.310 -6.960 -1.216 1.00 0.00 H new ATOM 0 HA ASP A 20 3.220 -5.155 -1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.207 -6.723 -3.596 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.345 -5.197 -3.636 1.00 0.00 H new ATOM 312 N SER A 21 2.312 -8.217 -1.981 1.00 0.00 N ATOM 313 CA SER A 21 1.190 -9.126 -2.187 1.00 0.00 C ATOM 314 C SER A 21 0.205 -9.093 -1.018 1.00 0.00 C ATOM 315 O SER A 21 -0.936 -9.531 -1.152 1.00 0.00 O ATOM 316 CB SER A 21 1.712 -10.547 -2.384 1.00 0.00 C ATOM 317 OG SER A 21 2.817 -10.558 -3.273 1.00 0.00 O ATOM 0 H SER A 21 3.217 -8.684 -1.921 1.00 0.00 H new ATOM 0 HA SER A 21 0.654 -8.798 -3.078 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.008 -10.967 -1.423 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.917 -11.180 -2.777 1.00 0.00 H new ATOM 0 HG SER A 21 3.639 -10.364 -2.776 1.00 0.00 H new ATOM 323 N GLU A 22 0.650 -8.577 0.118 1.00 0.00 N ATOM 324 CA GLU A 22 -0.195 -8.486 1.297 1.00 0.00 C ATOM 325 C GLU A 22 -1.196 -7.349 1.145 1.00 0.00 C ATOM 326 O GLU A 22 -2.296 -7.395 1.702 1.00 0.00 O ATOM 327 CB GLU A 22 0.657 -8.264 2.550 1.00 0.00 C ATOM 328 CG GLU A 22 1.637 -9.390 2.835 1.00 0.00 C ATOM 329 CD GLU A 22 1.009 -10.541 3.593 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.042 -11.046 3.155 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.568 -10.943 4.634 1.00 0.00 O ATOM 0 H GLU A 22 1.594 -8.214 0.247 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.739 -9.425 1.402 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.211 -7.332 2.440 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.003 -8.143 3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.041 -9.760 1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.476 -8.998 3.410 1.00 0.00 H new ATOM 338 N CYS A 23 -0.818 -6.342 0.367 1.00 0.00 N ATOM 339 CA CYS A 23 -1.671 -5.183 0.149 1.00 0.00 C ATOM 340 C CYS A 23 -2.525 -5.363 -1.096 1.00 0.00 C ATOM 341 O CYS A 23 -2.092 -5.961 -2.081 1.00 0.00 O ATOM 342 CB CYS A 23 -0.828 -3.915 0.032 1.00 0.00 C ATOM 343 SG CYS A 23 0.123 -3.522 1.533 1.00 0.00 S ATOM 0 H CYS A 23 0.075 -6.306 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.335 -5.086 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.138 -4.025 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.483 -3.075 -0.202 1.00 0.00 H new ATOM 348 N ILE A 24 -3.736 -4.825 -1.040 1.00 0.00 N ATOM 349 CA ILE A 24 -4.692 -4.917 -2.139 1.00 0.00 C ATOM 350 C ILE A 24 -4.119 -4.387 -3.456 1.00 0.00 C ATOM 351 O ILE A 24 -4.305 -4.993 -4.510 1.00 0.00 O ATOM 352 CB ILE A 24 -5.991 -4.152 -1.786 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.017 -4.264 -2.915 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.701 -2.688 -1.466 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.303 -3.522 -2.630 1.00 0.00 C ATOM 0 H ILE A 24 -4.085 -4.311 -0.231 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.915 -5.975 -2.280 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.414 -4.614 -0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.579 -3.877 -3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.243 -5.316 -3.088 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.633 -2.177 -1.222 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.022 -2.629 -0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.241 -2.211 -2.331 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.986 -3.642 -3.470 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.763 -3.925 -1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.088 -2.463 -2.486 1.00 0.00 H new ATOM 367 N THR A 25 -3.405 -3.276 -3.382 1.00 0.00 N ATOM 368 CA THR A 25 -2.829 -2.653 -4.567 1.00 0.00 C ATOM 369 C THR A 25 -1.443 -3.212 -4.911 1.00 0.00 C ATOM 370 O THR A 25 -0.823 -2.775 -5.879 1.00 0.00 O ATOM 371 CB THR A 25 -2.735 -1.129 -4.371 1.00 0.00 C ATOM 372 OG1 THR A 25 -3.746 -0.703 -3.443 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.918 -0.393 -5.690 1.00 0.00 C ATOM 0 H THR A 25 -3.209 -2.784 -2.511 1.00 0.00 H new ATOM 0 HA THR A 25 -3.492 -2.884 -5.401 1.00 0.00 H new ATOM 0 HB THR A 25 -1.745 -0.894 -3.981 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.686 0.267 -3.316 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.847 0.681 -5.520 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.142 -0.702 -6.390 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.897 -0.630 -6.106 1.00 0.00 H new ATOM 381 N ARG A 26 -0.974 -4.193 -4.129 1.00 0.00 N ATOM 382 CA ARG A 26 0.344 -4.803 -4.349 1.00 0.00 C ATOM 383 C ARG A 26 1.439 -3.742 -4.349 1.00 0.00 C ATOM 384 O ARG A 26 2.298 -3.712 -5.228 1.00 0.00 O ATOM 385 CB ARG A 26 0.357 -5.594 -5.661 1.00 0.00 C ATOM 386 CG ARG A 26 1.377 -6.721 -5.679 1.00 0.00 C ATOM 387 CD ARG A 26 0.950 -7.840 -6.612 1.00 0.00 C ATOM 388 NE ARG A 26 -0.401 -8.317 -6.307 1.00 0.00 N ATOM 389 CZ ARG A 26 -0.665 -9.468 -5.688 1.00 0.00 C ATOM 390 NH1 ARG A 26 0.328 -10.267 -5.309 1.00 0.00 N ATOM 391 NH2 ARG A 26 -1.925 -9.816 -5.440 1.00 0.00 N ATOM 0 H ARG A 26 -1.488 -4.581 -3.338 1.00 0.00 H new ATOM 0 HA ARG A 26 0.542 -5.493 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.635 -6.010 -5.835 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.566 -4.912 -6.485 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.345 -6.332 -5.994 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.504 -7.115 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.987 -7.488 -7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.654 -8.668 -6.533 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.189 -7.732 -6.586 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.295 -10.000 -5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.122 -11.147 -4.836 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.689 -9.202 -5.723 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.127 -10.697 -4.966 1.00 0.00 H new ATOM 405 N LEU A 27 1.390 -2.874 -3.352 1.00 0.00 N ATOM 406 CA LEU A 27 2.363 -1.806 -3.211 1.00 0.00 C ATOM 407 C LEU A 27 2.761 -1.671 -1.747 1.00 0.00 C ATOM 408 O LEU A 27 2.067 -1.021 -0.960 1.00 0.00 O ATOM 409 CB LEU A 27 1.779 -0.488 -3.734 1.00 0.00 C ATOM 410 CG LEU A 27 2.778 0.450 -4.417 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.052 1.414 -5.340 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.589 1.218 -3.383 1.00 0.00 C ATOM 0 H LEU A 27 0.678 -2.890 -2.622 1.00 0.00 H new ATOM 0 HA LEU A 27 3.250 -2.044 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.982 -0.719 -4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.321 0.043 -2.899 1.00 0.00 H new ATOM 0 HG LEU A 27 3.464 -0.154 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.775 2.074 -5.818 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.514 0.852 -6.103 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.345 2.009 -4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.293 1.878 -3.890 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.918 1.811 -2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.138 0.515 -2.756 1.00 0.00 H new ATOM 424 N CYS A 28 3.865 -2.301 -1.383 1.00 0.00 N ATOM 425 CA CYS A 28 4.355 -2.264 -0.017 1.00 0.00 C ATOM 426 C CYS A 28 5.227 -1.027 0.193 1.00 0.00 C ATOM 427 O CYS A 28 6.457 -1.089 0.175 1.00 0.00 O ATOM 428 CB CYS A 28 5.126 -3.548 0.294 1.00 0.00 C ATOM 429 SG CYS A 28 5.160 -3.985 2.061 1.00 0.00 S ATOM 0 H CYS A 28 4.443 -2.848 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 28 3.511 -2.201 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.680 -4.371 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.150 -3.439 -0.062 1.00 0.00 H new ATOM 434 N ARG A 29 4.565 0.097 0.407 1.00 0.00 N ATOM 435 CA ARG A 29 5.234 1.372 0.594 1.00 0.00 C ATOM 436 C ARG A 29 5.564 1.620 2.064 1.00 0.00 C ATOM 437 O ARG A 29 4.669 1.790 2.891 1.00 0.00 O ATOM 438 CB ARG A 29 4.341 2.490 0.049 1.00 0.00 C ATOM 439 CG ARG A 29 4.912 3.888 0.204 1.00 0.00 C ATOM 440 CD ARG A 29 4.022 4.913 -0.482 1.00 0.00 C ATOM 441 NE ARG A 29 4.221 6.264 0.041 1.00 0.00 N ATOM 442 CZ ARG A 29 3.371 6.871 0.872 1.00 0.00 C ATOM 443 NH1 ARG A 29 2.277 6.238 1.291 1.00 0.00 N ATOM 444 NH2 ARG A 29 3.613 8.113 1.282 1.00 0.00 N ATOM 0 H ARG A 29 3.548 0.151 0.456 1.00 0.00 H new ATOM 0 HA ARG A 29 6.178 1.356 0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.153 2.304 -1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.377 2.447 0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.007 4.132 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.914 3.926 -0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.225 4.907 -1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.978 4.627 -0.354 1.00 0.00 H new ATOM 0 HE ARG A 29 5.058 6.772 -0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.087 5.286 0.977 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.629 6.705 1.926 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.449 8.602 0.961 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.963 8.576 1.917 1.00 0.00 H new ATOM 458 N LYS A 30 6.860 1.617 2.376 1.00 0.00 N ATOM 459 CA LYS A 30 7.346 1.861 3.736 1.00 0.00 C ATOM 460 C LYS A 30 6.759 0.869 4.734 1.00 0.00 C ATOM 461 O LYS A 30 6.413 1.240 5.856 1.00 0.00 O ATOM 462 CB LYS A 30 7.026 3.294 4.176 1.00 0.00 C ATOM 463 CG LYS A 30 8.098 4.303 3.798 1.00 0.00 C ATOM 464 CD LYS A 30 7.768 5.694 4.323 1.00 0.00 C ATOM 465 CE LYS A 30 7.647 5.712 5.841 1.00 0.00 C ATOM 466 NZ LYS A 30 8.928 5.355 6.512 1.00 0.00 N ATOM 0 H LYS A 30 7.601 1.446 1.696 1.00 0.00 H new ATOM 0 HA LYS A 30 8.427 1.724 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.079 3.599 3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.889 3.311 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.059 3.981 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.200 4.337 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.544 6.393 4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.833 6.037 3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.332 6.703 6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.870 5.013 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.838 5.511 7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.147 4.354 6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.694 5.950 6.137 1.00 0.00 H new ATOM 480 N ARG A 31 6.651 -0.386 4.305 1.00 0.00 N ATOM 481 CA ARG A 31 6.115 -1.465 5.138 1.00 0.00 C ATOM 482 C ARG A 31 4.627 -1.250 5.428 1.00 0.00 C ATOM 483 O ARG A 31 4.080 -1.786 6.394 1.00 0.00 O ATOM 484 CB ARG A 31 6.906 -1.593 6.447 1.00 0.00 C ATOM 485 CG ARG A 31 6.779 -2.956 7.104 1.00 0.00 C ATOM 486 CD ARG A 31 7.328 -2.946 8.520 1.00 0.00 C ATOM 487 NE ARG A 31 7.078 -4.212 9.210 1.00 0.00 N ATOM 488 CZ ARG A 31 7.339 -4.422 10.501 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.850 -3.445 11.246 1.00 0.00 N ATOM 490 NH2 ARG A 31 7.084 -5.606 11.048 1.00 0.00 N ATOM 0 H ARG A 31 6.932 -0.686 3.371 1.00 0.00 H new ATOM 0 HA ARG A 31 6.221 -2.397 4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.958 -1.392 6.247 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.563 -0.829 7.145 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.731 -3.256 7.121 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.314 -3.698 6.511 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.400 -2.753 8.492 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.872 -2.130 9.081 1.00 0.00 H new ATOM 0 HE ARG A 31 6.680 -4.981 8.671 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.043 -2.534 10.830 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.049 -3.607 12.233 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.688 -6.355 10.480 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.284 -5.765 12.035 1.00 0.00 H new ATOM 504 N ARG A 32 3.977 -0.457 4.589 1.00 0.00 N ATOM 505 CA ARG A 32 2.555 -0.190 4.727 1.00 0.00 C ATOM 506 C ARG A 32 1.913 -0.210 3.354 1.00 0.00 C ATOM 507 O ARG A 32 2.608 -0.225 2.341 1.00 0.00 O ATOM 508 CB ARG A 32 2.306 1.159 5.406 1.00 0.00 C ATOM 509 CG ARG A 32 2.622 1.158 6.892 1.00 0.00 C ATOM 510 CD ARG A 32 1.793 2.189 7.640 1.00 0.00 C ATOM 511 NE ARG A 32 0.393 1.779 7.777 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.359 2.050 8.844 1.00 0.00 C ATOM 513 NH1 ARG A 32 0.158 2.715 9.874 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.627 1.657 8.884 1.00 0.00 N ATOM 0 H ARG A 32 4.417 0.016 3.800 1.00 0.00 H new ATOM 0 HA ARG A 32 2.112 -0.963 5.356 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.911 1.921 4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.262 1.441 5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.431 0.167 7.305 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.682 1.366 7.040 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.222 2.349 8.629 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.841 3.142 7.114 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.031 1.256 7.011 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.131 3.019 9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.419 2.921 10.689 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.028 1.146 8.097 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.200 1.866 9.702 1.00 0.00 H new ATOM 528 N CYS A 33 0.597 -0.224 3.310 1.00 0.00 N ATOM 529 CA CYS A 33 -0.094 -0.247 2.036 1.00 0.00 C ATOM 530 C CYS A 33 -0.316 1.164 1.515 1.00 0.00 C ATOM 531 O CYS A 33 -0.348 2.131 2.281 1.00 0.00 O ATOM 532 CB CYS A 33 -1.418 -0.987 2.158 1.00 0.00 C ATOM 533 SG CYS A 33 -1.252 -2.693 2.778 1.00 0.00 S ATOM 0 H CYS A 33 -0.010 -0.220 4.130 1.00 0.00 H new ATOM 0 HA CYS A 33 0.533 -0.779 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.075 -0.430 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.902 -1.011 1.182 1.00 0.00 H new