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= 1.02 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0808 USER MOD Single : A 30 LYS NZ :NH3+ 138:sc= 1.02 (180deg=-0.969) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.753 -6.823 2.354 1.00 0.00 N ATOM 170 CA ARG A 11 -4.548 -5.770 3.338 1.00 0.00 C ATOM 171 C ARG A 11 -4.989 -4.435 2.746 1.00 0.00 C ATOM 172 O ARG A 11 -4.586 -4.078 1.637 1.00 0.00 O ATOM 173 CB ARG A 11 -3.078 -5.715 3.774 1.00 0.00 C ATOM 174 CG ARG A 11 -2.819 -6.291 5.161 1.00 0.00 C ATOM 175 CD ARG A 11 -3.608 -7.573 5.412 1.00 0.00 C ATOM 176 NE ARG A 11 -3.012 -8.745 4.764 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.722 -9.712 4.175 1.00 0.00 C ATOM 178 NH1 ARG A 11 -5.049 -9.633 4.129 1.00 0.00 N ATOM 179 NH2 ARG A 11 -3.108 -10.759 3.636 1.00 0.00 N ATOM 0 HA ARG A 11 -5.147 -5.983 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.474 -6.259 3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.743 -4.678 3.754 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.754 -6.494 5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.084 -5.550 5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.671 -7.751 6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.628 -7.443 5.050 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.995 -8.827 4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.527 -8.833 4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.589 -10.372 3.679 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.091 -10.827 3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.654 -11.495 3.187 1.00 0.00 H new ATOM 193 N PRO A 12 -5.855 -3.705 3.467 1.00 0.00 N ATOM 194 CA PRO A 12 -6.383 -2.411 3.015 1.00 0.00 C ATOM 195 C PRO A 12 -5.298 -1.364 2.771 1.00 0.00 C ATOM 196 O PRO A 12 -4.154 -1.528 3.189 1.00 0.00 O ATOM 197 CB PRO A 12 -7.297 -1.967 4.164 1.00 0.00 C ATOM 198 CG PRO A 12 -7.614 -3.217 4.909 1.00 0.00 C ATOM 199 CD PRO A 12 -6.400 -4.088 4.778 1.00 0.00 C ATOM 0 HA PRO A 12 -6.890 -2.512 2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.799 -1.240 4.806 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.203 -1.492 3.787 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.832 -3.004 5.956 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.494 -3.708 4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.685 -3.906 5.580 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.657 -5.147 4.814 1.00 0.00 H new ATOM 207 N ILE A 13 -5.685 -0.282 2.104 1.00 0.00 N ATOM 208 CA ILE A 13 -4.769 0.808 1.772 1.00 0.00 C ATOM 209 C ILE A 13 -4.081 1.360 3.004 1.00 0.00 C ATOM 210 O ILE A 13 -2.872 1.225 3.169 1.00 0.00 O ATOM 211 CB ILE A 13 -5.508 1.971 1.081 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.721 1.459 0.307 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.564 2.719 0.164 1.00 0.00 C ATOM 214 CD1 ILE A 13 -7.463 2.540 -0.453 1.00 0.00 C ATOM 0 H ILE A 13 -6.640 -0.134 1.778 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.026 0.383 1.097 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.865 2.659 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.395 0.693 -0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.409 0.980 1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.098 3.538 -0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.733 3.120 0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.180 2.039 -0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.311 2.099 -0.977 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.821 3.296 0.246 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.791 3.004 -1.175 1.00 0.00 H new ATOM 226 N GLY A 14 -4.862 1.993 3.853 1.00 0.00 N ATOM 227 CA GLY A 14 -4.328 2.565 5.076 1.00 0.00 C ATOM 228 C GLY A 14 -4.006 1.520 6.132 1.00 0.00 C ATOM 229 O GLY A 14 -4.308 1.710 7.307 1.00 0.00 O ATOM 0 H GLY A 14 -5.865 2.126 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.424 3.127 4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.049 3.274 5.483 1.00 0.00 H new ATOM 233 N ALA A 15 -3.401 0.412 5.719 1.00 0.00 N ATOM 234 CA ALA A 15 -3.043 -0.645 6.656 1.00 0.00 C ATOM 235 C ALA A 15 -1.549 -0.935 6.621 1.00 0.00 C ATOM 236 O ALA A 15 -0.795 -0.302 5.877 1.00 0.00 O ATOM 237 CB ALA A 15 -3.820 -1.915 6.360 1.00 0.00 C ATOM 0 H ALA A 15 -3.150 0.223 4.749 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.303 -0.295 7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.536 -2.690 7.072 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.888 -1.716 6.447 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.594 -2.252 5.348 1.00 0.00 H new ATOM 243 N SER A 16 -1.126 -1.893 7.436 1.00 0.00 N ATOM 244 CA SER A 16 0.270 -2.282 7.496 1.00 0.00 C ATOM 245 C SER A 16 0.581 -3.285 6.396 1.00 0.00 C ATOM 246 O SER A 16 -0.319 -3.946 5.881 1.00 0.00 O ATOM 247 CB SER A 16 0.600 -2.873 8.867 1.00 0.00 C ATOM 248 OG SER A 16 0.501 -1.887 9.881 1.00 0.00 O ATOM 0 H SER A 16 -1.736 -2.415 8.066 1.00 0.00 H new ATOM 0 HA SER A 16 0.887 -1.396 7.346 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.081 -3.695 9.086 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.608 -3.288 8.855 1.00 0.00 H new ATOM 0 HG SER A 16 0.715 -2.288 10.749 1.00 0.00 H new ATOM 254 N CYS A 17 1.849 -3.406 6.046 1.00 0.00 N ATOM 255 CA CYS A 17 2.247 -4.313 4.987 1.00 0.00 C ATOM 256 C CYS A 17 3.331 -5.281 5.440 1.00 0.00 C ATOM 257 O CYS A 17 4.034 -5.048 6.428 1.00 0.00 O ATOM 258 CB CYS A 17 2.749 -3.512 3.790 1.00 0.00 C ATOM 259 SG CYS A 17 3.231 -4.518 2.358 1.00 0.00 S ATOM 0 H CYS A 17 2.616 -2.890 6.477 1.00 0.00 H new ATOM 0 HA CYS A 17 1.372 -4.901 4.709 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.969 -2.815 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.605 -2.914 4.102 1.00 0.00 H new ATOM 264 N ARG A 18 3.430 -6.374 4.703 1.00 0.00 N ATOM 265 CA ARG A 18 4.420 -7.420 4.942 1.00 0.00 C ATOM 266 C ARG A 18 5.113 -7.780 3.623 1.00 0.00 C ATOM 267 O ARG A 18 6.265 -8.203 3.605 1.00 0.00 O ATOM 268 CB ARG A 18 3.758 -8.667 5.547 1.00 0.00 C ATOM 269 CG ARG A 18 2.997 -8.395 6.837 1.00 0.00 C ATOM 270 CD ARG A 18 2.577 -9.683 7.530 1.00 0.00 C ATOM 271 NE ARG A 18 1.567 -10.423 6.771 1.00 0.00 N ATOM 272 CZ ARG A 18 1.337 -11.729 6.910 1.00 0.00 C ATOM 273 NH1 ARG A 18 2.019 -12.435 7.808 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.424 -12.329 6.154 1.00 0.00 N ATOM 0 H ARG A 18 2.818 -6.566 3.910 1.00 0.00 H new ATOM 0 HA ARG A 18 5.159 -7.048 5.651 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.072 -9.094 4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.525 -9.417 5.740 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.622 -7.808 7.510 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.113 -7.796 6.618 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.453 -10.315 7.677 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.184 -9.448 8.519 1.00 0.00 H new ATOM 0 HE ARG A 18 1.005 -9.908 6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.719 -11.977 8.392 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.842 -13.434 7.913 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.102 -11.790 5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.249 -13.328 6.262 1.00 0.00 H new ATOM 288 N ASP A 19 4.380 -7.586 2.528 1.00 0.00 N ATOM 289 CA ASP A 19 4.841 -7.856 1.168 1.00 0.00 C ATOM 290 C ASP A 19 3.853 -7.175 0.227 1.00 0.00 C ATOM 291 O ASP A 19 2.719 -6.926 0.638 1.00 0.00 O ATOM 292 CB ASP A 19 4.884 -9.369 0.896 1.00 0.00 C ATOM 293 CG ASP A 19 5.265 -9.711 -0.535 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.355 -9.805 -1.391 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.465 -9.894 -0.804 1.00 0.00 O ATOM 0 H ASP A 19 3.426 -7.228 2.563 1.00 0.00 H new ATOM 0 HA ASP A 19 5.852 -7.475 1.020 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.598 -9.833 1.576 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.907 -9.799 1.117 1.00 0.00 H new ATOM 300 N ASP A 20 4.240 -6.858 -1.003 1.00 0.00 N ATOM 301 CA ASP A 20 3.308 -6.195 -1.920 1.00 0.00 C ATOM 302 C ASP A 20 2.052 -7.035 -2.100 1.00 0.00 C ATOM 303 O ASP A 20 0.942 -6.503 -2.157 1.00 0.00 O ATOM 304 CB ASP A 20 3.926 -5.928 -3.291 1.00 0.00 C ATOM 305 CG ASP A 20 5.198 -5.112 -3.212 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.101 -3.867 -3.200 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.287 -5.713 -3.152 1.00 0.00 O ATOM 0 H ASP A 20 5.167 -7.041 -1.386 1.00 0.00 H new ATOM 0 HA ASP A 20 3.059 -5.235 -1.468 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.139 -6.879 -3.780 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.202 -5.404 -3.915 1.00 0.00 H new ATOM 312 N SER A 21 2.234 -8.352 -2.150 1.00 0.00 N ATOM 313 CA SER A 21 1.130 -9.288 -2.326 1.00 0.00 C ATOM 314 C SER A 21 0.154 -9.205 -1.161 1.00 0.00 C ATOM 315 O SER A 21 -1.013 -9.572 -1.287 1.00 0.00 O ATOM 316 CB SER A 21 1.668 -10.710 -2.462 1.00 0.00 C ATOM 317 OG SER A 21 2.757 -10.745 -3.370 1.00 0.00 O ATOM 0 H SER A 21 3.148 -8.798 -2.070 1.00 0.00 H new ATOM 0 HA SER A 21 0.595 -9.019 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.988 -11.079 -1.487 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.876 -11.373 -2.810 1.00 0.00 H new ATOM 0 HG SER A 21 3.586 -10.524 -2.896 1.00 0.00 H new ATOM 323 N GLU A 22 0.644 -8.719 -0.032 1.00 0.00 N ATOM 324 CA GLU A 22 -0.177 -8.563 1.152 1.00 0.00 C ATOM 325 C GLU A 22 -1.125 -7.394 0.978 1.00 0.00 C ATOM 326 O GLU A 22 -2.243 -7.412 1.483 1.00 0.00 O ATOM 327 CB GLU A 22 0.702 -8.333 2.380 1.00 0.00 C ATOM 328 CG GLU A 22 1.094 -9.608 3.093 1.00 0.00 C ATOM 329 CD GLU A 22 0.033 -10.059 4.067 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.251 -9.317 5.027 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.519 -11.161 3.894 1.00 0.00 O ATOM 0 H GLU A 22 1.613 -8.425 0.087 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.755 -9.476 1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.605 -7.805 2.076 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.173 -7.684 3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.271 -10.394 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.032 -9.452 3.625 1.00 0.00 H new ATOM 338 N CYS A 23 -0.684 -6.392 0.230 1.00 0.00 N ATOM 339 CA CYS A 23 -1.487 -5.205 0.010 1.00 0.00 C ATOM 340 C CYS A 23 -2.452 -5.405 -1.141 1.00 0.00 C ATOM 341 O CYS A 23 -2.103 -5.983 -2.170 1.00 0.00 O ATOM 342 CB CYS A 23 -0.592 -4.000 -0.268 1.00 0.00 C ATOM 343 SG CYS A 23 0.380 -3.459 1.170 1.00 0.00 S ATOM 0 H CYS A 23 0.225 -6.381 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.064 -5.020 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.089 -4.245 -1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.211 -3.170 -0.609 1.00 0.00 H new ATOM 348 N ILE A 24 -3.665 -4.907 -0.950 1.00 0.00 N ATOM 349 CA ILE A 24 -4.719 -5.001 -1.948 1.00 0.00 C ATOM 350 C ILE A 24 -4.283 -4.404 -3.285 1.00 0.00 C ATOM 351 O ILE A 24 -4.658 -4.889 -4.351 1.00 0.00 O ATOM 352 CB ILE A 24 -5.987 -4.277 -1.443 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.133 -4.413 -2.445 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.701 -2.806 -1.151 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.383 -3.686 -2.014 1.00 0.00 C ATOM 0 H ILE A 24 -3.946 -4.425 -0.096 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.935 -6.058 -2.106 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.291 -4.755 -0.512 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.810 -4.027 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.363 -5.469 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.611 -2.322 -0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.929 -2.730 -0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.359 -2.314 -2.061 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.160 -3.820 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.727 -4.088 -1.061 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.166 -2.624 -1.902 1.00 0.00 H new ATOM 367 N THR A 25 -3.483 -3.356 -3.209 1.00 0.00 N ATOM 368 CA THR A 25 -2.994 -2.666 -4.394 1.00 0.00 C ATOM 369 C THR A 25 -1.638 -3.188 -4.884 1.00 0.00 C ATOM 370 O THR A 25 -1.120 -2.698 -5.885 1.00 0.00 O ATOM 371 CB THR A 25 -2.875 -1.163 -4.108 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.690 -0.960 -2.697 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.117 -0.422 -4.573 1.00 0.00 C ATOM 0 H THR A 25 -3.154 -2.959 -2.329 1.00 0.00 H new ATOM 0 HA THR A 25 -3.720 -2.857 -5.184 1.00 0.00 H new ATOM 0 HB THR A 25 -2.018 -0.771 -4.655 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.612 -0.001 -2.512 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.008 0.641 -4.359 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.246 -0.565 -5.646 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.990 -0.810 -4.048 1.00 0.00 H new ATOM 381 N ARG A 26 -1.074 -4.179 -4.181 1.00 0.00 N ATOM 382 CA ARG A 26 0.228 -4.756 -4.553 1.00 0.00 C ATOM 383 C ARG A 26 1.318 -3.682 -4.553 1.00 0.00 C ATOM 384 O ARG A 26 2.181 -3.654 -5.428 1.00 0.00 O ATOM 385 CB ARG A 26 0.133 -5.424 -5.935 1.00 0.00 C ATOM 386 CG ARG A 26 1.235 -6.434 -6.219 1.00 0.00 C ATOM 387 CD ARG A 26 1.052 -7.706 -5.409 1.00 0.00 C ATOM 388 NE ARG A 26 -0.288 -8.275 -5.574 1.00 0.00 N ATOM 389 CZ ARG A 26 -0.549 -9.583 -5.577 1.00 0.00 C ATOM 390 NH1 ARG A 26 0.437 -10.461 -5.418 1.00 0.00 N ATOM 391 NH2 ARG A 26 -1.799 -10.010 -5.729 1.00 0.00 N ATOM 0 H ARG A 26 -1.497 -4.598 -3.353 1.00 0.00 H new ATOM 0 HA ARG A 26 0.496 -5.511 -3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.832 -5.924 -6.019 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.159 -4.650 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.241 -6.677 -7.282 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.204 -5.991 -5.987 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.798 -8.440 -5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.228 -7.493 -4.355 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.070 -7.631 -5.694 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.395 -10.135 -5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.235 -11.461 -5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.557 -9.337 -5.843 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.000 -11.010 -5.731 1.00 0.00 H new ATOM 405 N LEU A 27 1.265 -2.799 -3.565 1.00 0.00 N ATOM 406 CA LEU A 27 2.244 -1.727 -3.445 1.00 0.00 C ATOM 407 C LEU A 27 2.666 -1.566 -1.989 1.00 0.00 C ATOM 408 O LEU A 27 1.997 -0.887 -1.202 1.00 0.00 O ATOM 409 CB LEU A 27 1.670 -0.416 -3.991 1.00 0.00 C ATOM 410 CG LEU A 27 2.707 0.587 -4.503 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.121 1.429 -5.624 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.197 1.479 -3.371 1.00 0.00 C ATOM 0 H LEU A 27 0.554 -2.804 -2.834 1.00 0.00 H new ATOM 0 HA LEU A 27 3.124 -1.985 -4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.982 -0.650 -4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.084 0.061 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 27 3.558 0.030 -4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.871 2.137 -5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.819 0.780 -6.446 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.253 1.974 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.933 2.184 -3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.355 2.028 -2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.654 0.865 -2.596 1.00 0.00 H new ATOM 424 N CYS A 28 3.757 -2.217 -1.634 1.00 0.00 N ATOM 425 CA CYS A 28 4.282 -2.167 -0.282 1.00 0.00 C ATOM 426 C CYS A 28 5.292 -1.031 -0.139 1.00 0.00 C ATOM 427 O CYS A 28 6.404 -1.100 -0.659 1.00 0.00 O ATOM 428 CB CYS A 28 4.925 -3.507 0.076 1.00 0.00 C ATOM 429 SG CYS A 28 5.065 -3.806 1.866 1.00 0.00 S ATOM 0 H CYS A 28 4.304 -2.794 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 28 3.460 -1.976 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.340 -4.310 -0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.919 -3.551 -0.368 1.00 0.00 H new ATOM 434 N ARG A 29 4.905 0.019 0.571 1.00 0.00 N ATOM 435 CA ARG A 29 5.786 1.161 0.762 1.00 0.00 C ATOM 436 C ARG A 29 5.829 1.563 2.233 1.00 0.00 C ATOM 437 O ARG A 29 4.791 1.644 2.886 1.00 0.00 O ATOM 438 CB ARG A 29 5.316 2.337 -0.103 1.00 0.00 C ATOM 439 CG ARG A 29 6.352 3.438 -0.268 1.00 0.00 C ATOM 440 CD ARG A 29 5.921 4.448 -1.322 1.00 0.00 C ATOM 441 NE ARG A 29 6.843 5.580 -1.417 1.00 0.00 N ATOM 442 CZ ARG A 29 6.479 6.804 -1.811 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.226 7.041 -2.176 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.373 7.784 -1.860 1.00 0.00 N ATOM 0 H ARG A 29 3.994 0.104 1.021 1.00 0.00 H new ATOM 0 HA ARG A 29 6.794 0.881 0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.040 1.962 -1.088 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.416 2.763 0.340 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.502 3.945 0.685 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.309 3.000 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.856 3.953 -2.291 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.923 4.815 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 29 7.820 5.426 -1.168 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.538 6.288 -2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.950 7.976 -2.476 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.342 7.604 -1.596 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.091 8.717 -2.161 1.00 0.00 H new ATOM 458 N LYS A 30 7.044 1.791 2.741 1.00 0.00 N ATOM 459 CA LYS A 30 7.287 2.196 4.137 1.00 0.00 C ATOM 460 C LYS A 30 6.693 1.194 5.139 1.00 0.00 C ATOM 461 O LYS A 30 6.299 1.561 6.249 1.00 0.00 O ATOM 462 CB LYS A 30 6.790 3.641 4.401 1.00 0.00 C ATOM 463 CG LYS A 30 5.296 3.785 4.671 1.00 0.00 C ATOM 464 CD LYS A 30 4.658 4.831 3.767 1.00 0.00 C ATOM 465 CE LYS A 30 3.141 4.707 3.757 1.00 0.00 C ATOM 466 NZ LYS A 30 2.685 3.476 3.051 1.00 0.00 N ATOM 0 H LYS A 30 7.899 1.700 2.192 1.00 0.00 H new ATOM 0 HA LYS A 30 8.366 2.190 4.292 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.336 4.043 5.254 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.046 4.257 3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.805 2.824 4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.140 4.061 5.714 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.941 5.828 4.106 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.040 4.719 2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.772 4.694 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.709 5.583 3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.909 3.036 3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.351 3.726 2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.477 2.806 2.975 1.00 0.00 H new ATOM 480 N ARG A 31 6.658 -0.079 4.733 1.00 0.00 N ATOM 481 CA ARG A 31 6.135 -1.175 5.563 1.00 0.00 C ATOM 482 C ARG A 31 4.620 -1.053 5.761 1.00 0.00 C ATOM 483 O ARG A 31 4.046 -1.615 6.695 1.00 0.00 O ATOM 484 CB ARG A 31 6.860 -1.231 6.917 1.00 0.00 C ATOM 485 CG ARG A 31 6.812 -2.596 7.589 1.00 0.00 C ATOM 486 CD ARG A 31 6.011 -2.550 8.880 1.00 0.00 C ATOM 487 NE ARG A 31 5.945 -3.855 9.538 1.00 0.00 N ATOM 488 CZ ARG A 31 4.894 -4.281 10.239 1.00 0.00 C ATOM 489 NH1 ARG A 31 3.807 -3.520 10.342 1.00 0.00 N ATOM 490 NH2 ARG A 31 4.926 -5.472 10.831 1.00 0.00 N ATOM 0 H ARG A 31 6.992 -0.382 3.818 1.00 0.00 H new ATOM 0 HA ARG A 31 6.326 -2.109 5.035 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.902 -0.945 6.772 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.417 -0.493 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.368 -3.323 6.909 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.826 -2.935 7.800 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.461 -1.825 9.559 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.001 -2.202 8.666 1.00 0.00 H new ATOM 0 HE ARG A 31 6.750 -4.475 9.456 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.777 -2.609 9.884 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.004 -3.848 10.879 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.755 -6.060 10.749 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.121 -5.797 11.367 1.00 0.00 H new ATOM 504 N ARG A 32 3.977 -0.307 4.879 1.00 0.00 N ATOM 505 CA ARG A 32 2.533 -0.124 4.929 1.00 0.00 C ATOM 506 C ARG A 32 1.983 -0.146 3.517 1.00 0.00 C ATOM 507 O ARG A 32 2.736 -0.027 2.552 1.00 0.00 O ATOM 508 CB ARG A 32 2.152 1.198 5.607 1.00 0.00 C ATOM 509 CG ARG A 32 2.290 1.191 7.123 1.00 0.00 C ATOM 510 CD ARG A 32 3.600 1.823 7.561 1.00 0.00 C ATOM 511 NE ARG A 32 3.711 1.926 9.014 1.00 0.00 N ATOM 512 CZ ARG A 32 4.865 2.104 9.659 1.00 0.00 C ATOM 513 NH1 ARG A 32 6.009 2.151 8.980 1.00 0.00 N ATOM 514 NH2 ARG A 32 4.877 2.223 10.982 1.00 0.00 N ATOM 0 H ARG A 32 4.435 0.186 4.113 1.00 0.00 H new ATOM 0 HA ARG A 32 2.106 -0.935 5.518 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.777 1.993 5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.121 1.440 5.349 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.456 1.733 7.569 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.237 0.166 7.490 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.431 1.232 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.685 2.817 7.122 1.00 0.00 H new ATOM 0 HE ARG A 32 2.857 1.858 9.567 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.004 2.051 7.965 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.891 2.287 9.475 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.003 2.178 11.506 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.760 2.359 11.474 1.00 0.00 H new ATOM 528 N CYS A 33 0.683 -0.283 3.392 1.00 0.00 N ATOM 529 CA CYS A 33 0.061 -0.314 2.084 1.00 0.00 C ATOM 530 C CYS A 33 -0.173 1.102 1.586 1.00 0.00 C ATOM 531 O CYS A 33 -0.124 2.062 2.366 1.00 0.00 O ATOM 532 CB CYS A 33 -1.248 -1.097 2.134 1.00 0.00 C ATOM 533 SG CYS A 33 -1.028 -2.866 2.507 1.00 0.00 S ATOM 0 H CYS A 33 0.036 -0.375 4.175 1.00 0.00 H new ATOM 0 HA CYS A 33 0.729 -0.819 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.898 -0.654 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.758 -0.997 1.176 1.00 0.00 H new