USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 362 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 34 CYS SG : rot -179:sc= -0.639 USER MOD Set 1.2: A 37 CYS SG : rot -102:sc= -0.755 USER MOD Set 1.3: A 60 CYS SG : rot -43:sc= 0.419 USER MOD Set 1.4: A 63 CYS SG : rot 168:sc= 0.404 USER MOD Set 2.1: A 20 LYS NZ :NH3+ 163:sc= -0.0698 (180deg=-0.713) USER MOD Set 2.2: A 41 HIS : no HD1:sc= -0.846 K(o=-0.92,f=-2.1) USER MOD Set 3.1: A 19 CYS SG : rot 170:sc= -0.0239 USER MOD Set 3.2: A 21 CYS SG : rot -80:sc= -0.543 USER MOD Set 3.3: A 23 THR OG1 : rot -150:sc= 0 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -1.16 K(o=-1.9,f=-2.5!) USER MOD Set 3.5: A 45 CYS SG : rot 170:sc= -0.144 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -142:sc= -0.602 (180deg=-3.94!) USER MOD Single : A 43 THR OG1 : rot 180:sc=-0.00251 USER MOD Single : A 49 ASN : amide:sc= -3.45! C(o=-3.5!,f=-4.6!) USER MOD Single : A 50 ASN : amide:sc= -0.302 X(o=-0.3,f=-0.021) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 2.817 11.815 6.530 1.00 0.00 N ATOM 218 CA VAL A 17 4.030 11.013 6.419 1.00 0.00 C ATOM 219 C VAL A 17 4.316 10.265 7.717 1.00 0.00 C ATOM 220 O VAL A 17 4.283 10.848 8.801 1.00 0.00 O ATOM 221 CB VAL A 17 5.249 11.885 6.063 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.511 11.038 5.999 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.017 12.611 4.746 1.00 0.00 C ATOM 0 HA VAL A 17 3.861 10.293 5.618 1.00 0.00 H new ATOM 0 HB VAL A 17 5.381 12.632 6.846 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.362 11.671 5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.683 10.568 6.967 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.394 10.267 5.237 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.888 13.223 4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.859 11.882 3.951 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.138 13.250 4.832 1.00 0.00 H new ATOM 233 N ASP A 18 4.596 8.972 7.599 1.00 0.00 N ATOM 234 CA ASP A 18 4.889 8.144 8.762 1.00 0.00 C ATOM 235 C ASP A 18 5.354 6.754 8.337 1.00 0.00 C ATOM 236 O ASP A 18 4.658 6.053 7.602 1.00 0.00 O ATOM 237 CB ASP A 18 3.655 8.030 9.658 1.00 0.00 C ATOM 238 CG ASP A 18 3.921 7.219 10.911 1.00 0.00 C ATOM 239 OD1 ASP A 18 5.020 7.361 11.488 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.031 6.443 11.316 1.00 0.00 O ATOM 0 H ASP A 18 4.626 8.475 6.709 1.00 0.00 H new ATOM 0 HA ASP A 18 5.693 8.621 9.323 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.321 9.029 9.939 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.843 7.569 9.096 1.00 0.00 H new ATOM 245 N CYS A 19 6.535 6.363 8.804 1.00 0.00 N ATOM 246 CA CYS A 19 7.095 5.058 8.471 1.00 0.00 C ATOM 247 C CYS A 19 7.133 4.154 9.700 1.00 0.00 C ATOM 248 O CYS A 19 6.707 4.545 10.787 1.00 0.00 O ATOM 249 CB CYS A 19 8.503 5.216 7.896 1.00 0.00 C ATOM 250 SG CYS A 19 8.966 3.924 6.698 1.00 0.00 S ATOM 0 H CYS A 19 7.123 6.931 9.414 1.00 0.00 H new ATOM 0 HA CYS A 19 6.454 4.595 7.721 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.579 6.190 7.412 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.221 5.211 8.716 1.00 0.00 H new ATOM 0 HG CYS A 19 10.081 4.251 6.116 1.00 0.00 H new ATOM 255 N LYS A 20 7.648 2.942 9.520 1.00 0.00 N ATOM 256 CA LYS A 20 7.745 1.981 10.612 1.00 0.00 C ATOM 257 C LYS A 20 9.173 1.901 11.141 1.00 0.00 C ATOM 258 O LYS A 20 9.396 1.604 12.315 1.00 0.00 O ATOM 259 CB LYS A 20 7.283 0.599 10.145 1.00 0.00 C ATOM 260 CG LYS A 20 8.035 0.086 8.929 1.00 0.00 C ATOM 261 CD LYS A 20 7.339 0.479 7.637 1.00 0.00 C ATOM 262 CE LYS A 20 6.309 -0.560 7.220 1.00 0.00 C ATOM 263 NZ LYS A 20 5.362 -0.025 6.202 1.00 0.00 N ATOM 0 H LYS A 20 8.005 2.602 8.627 1.00 0.00 H new ATOM 0 HA LYS A 20 7.096 2.320 11.420 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.404 -0.111 10.963 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.219 0.640 9.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.050 0.484 8.933 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.119 -0.999 8.983 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.851 1.445 7.765 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.079 0.597 6.845 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.819 -1.435 6.817 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.751 -0.891 8.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.871 -0.814 5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.664 0.591 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.889 0.523 5.492 1.00 0.00 H new ATOM 277 N CYS A 21 10.138 2.168 10.267 1.00 0.00 N ATOM 278 CA CYS A 21 11.546 2.127 10.646 1.00 0.00 C ATOM 279 C CYS A 21 11.846 3.152 11.736 1.00 0.00 C ATOM 280 O CYS A 21 12.549 2.859 12.701 1.00 0.00 O ATOM 281 CB CYS A 21 12.431 2.389 9.426 1.00 0.00 C ATOM 282 SG CYS A 21 12.337 4.094 8.791 1.00 0.00 S ATOM 0 H CYS A 21 9.971 2.415 9.292 1.00 0.00 H new ATOM 0 HA CYS A 21 11.763 1.133 11.037 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.466 2.166 9.687 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.147 1.700 8.630 1.00 0.00 H new ATOM 0 HG CYS A 21 11.269 4.227 8.062 1.00 0.00 H new ATOM 287 N GLY A 22 11.307 4.357 11.572 1.00 0.00 N ATOM 288 CA GLY A 22 11.528 5.407 12.549 1.00 0.00 C ATOM 289 C GLY A 22 11.218 6.785 11.999 1.00 0.00 C ATOM 290 O GLY A 22 10.740 7.659 12.724 1.00 0.00 O ATOM 0 H GLY A 22 10.722 4.624 10.780 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.907 5.221 13.425 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.566 5.377 12.882 1.00 0.00 H new ATOM 294 N THR A 23 11.490 6.983 10.713 1.00 0.00 N ATOM 295 CA THR A 23 11.240 8.265 10.067 1.00 0.00 C ATOM 296 C THR A 23 9.756 8.613 10.093 1.00 0.00 C ATOM 297 O THR A 23 8.944 7.965 9.433 1.00 0.00 O ATOM 298 CB THR A 23 11.730 8.263 8.607 1.00 0.00 C ATOM 299 OG1 THR A 23 13.134 7.984 8.561 1.00 0.00 O ATOM 300 CG2 THR A 23 11.452 9.603 7.941 1.00 0.00 C ATOM 0 H THR A 23 11.884 6.271 10.098 1.00 0.00 H new ATOM 0 HA THR A 23 11.796 9.016 10.628 1.00 0.00 H new ATOM 0 HB THR A 23 11.188 7.487 8.067 1.00 0.00 H new ATOM 0 HG1 THR A 23 13.530 8.426 7.781 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.807 9.578 6.911 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.380 9.799 7.951 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.970 10.394 8.484 1.00 0.00 H new ATOM 308 N LYS A 24 9.408 9.641 10.859 1.00 0.00 N ATOM 309 CA LYS A 24 8.021 10.078 10.969 1.00 0.00 C ATOM 310 C LYS A 24 7.708 11.161 9.941 1.00 0.00 C ATOM 311 O LYS A 24 6.631 11.170 9.345 1.00 0.00 O ATOM 312 CB LYS A 24 7.741 10.603 12.379 1.00 0.00 C ATOM 313 CG LYS A 24 8.602 11.794 12.767 1.00 0.00 C ATOM 314 CD LYS A 24 8.746 11.910 14.275 1.00 0.00 C ATOM 315 CE LYS A 24 10.010 12.665 14.658 1.00 0.00 C ATOM 316 NZ LYS A 24 10.501 12.275 16.009 1.00 0.00 N ATOM 0 H LYS A 24 10.067 10.187 11.413 1.00 0.00 H new ATOM 0 HA LYS A 24 7.379 9.219 10.773 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.691 10.886 12.450 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.904 9.799 13.096 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.588 11.695 12.313 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.160 12.708 12.371 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.876 12.422 14.686 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.768 10.914 14.717 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.787 12.470 13.919 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.813 13.737 14.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.363 12.811 16.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.769 12.484 16.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.714 11.257 16.021 1.00 0.00 H new ATOM 330 N ASP A 25 8.655 12.069 9.738 1.00 0.00 N ATOM 331 CA ASP A 25 8.481 13.154 8.779 1.00 0.00 C ATOM 332 C ASP A 25 9.372 12.949 7.558 1.00 0.00 C ATOM 333 O ASP A 25 10.412 12.295 7.639 1.00 0.00 O ATOM 334 CB ASP A 25 8.796 14.499 9.436 1.00 0.00 C ATOM 335 CG ASP A 25 10.277 14.821 9.415 1.00 0.00 C ATOM 336 OD1 ASP A 25 10.841 14.948 8.307 1.00 0.00 O ATOM 337 OD2 ASP A 25 10.872 14.946 10.505 1.00 0.00 O ATOM 0 H ASP A 25 9.551 12.076 10.224 1.00 0.00 H new ATOM 0 HA ASP A 25 7.441 13.153 8.451 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.248 15.288 8.921 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.444 14.487 10.468 1.00 0.00 H new ATOM 342 N ASP A 26 8.958 13.511 6.428 1.00 0.00 N ATOM 343 CA ASP A 26 9.719 13.390 5.190 1.00 0.00 C ATOM 344 C ASP A 26 11.144 13.900 5.376 1.00 0.00 C ATOM 345 O ASP A 26 11.358 15.059 5.730 1.00 0.00 O ATOM 346 CB ASP A 26 9.030 14.165 4.066 1.00 0.00 C ATOM 347 CG ASP A 26 9.427 13.666 2.690 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.420 14.182 2.135 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.747 12.757 2.170 1.00 0.00 O ATOM 0 H ASP A 26 8.099 14.055 6.344 1.00 0.00 H new ATOM 0 HA ASP A 26 9.762 12.335 4.921 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.949 14.082 4.181 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.280 15.223 4.152 1.00 0.00 H new ATOM 354 N ASP A 27 12.115 13.025 5.137 1.00 0.00 N ATOM 355 CA ASP A 27 13.521 13.386 5.279 1.00 0.00 C ATOM 356 C ASP A 27 14.170 13.588 3.913 1.00 0.00 C ATOM 357 O ASP A 27 14.600 14.690 3.576 1.00 0.00 O ATOM 358 CB ASP A 27 14.271 12.306 6.059 1.00 0.00 C ATOM 359 CG ASP A 27 15.620 12.784 6.560 1.00 0.00 C ATOM 360 OD1 ASP A 27 15.662 13.828 7.245 1.00 0.00 O ATOM 361 OD2 ASP A 27 16.633 12.116 6.268 1.00 0.00 O ATOM 0 H ASP A 27 11.954 12.061 4.844 1.00 0.00 H new ATOM 0 HA ASP A 27 13.576 14.325 5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.664 11.987 6.906 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.412 11.433 5.421 1.00 0.00 H new ATOM 366 N GLY A 28 14.239 12.515 3.131 1.00 0.00 N ATOM 367 CA GLY A 28 14.838 12.595 1.812 1.00 0.00 C ATOM 368 C GLY A 28 14.760 11.281 1.059 1.00 0.00 C ATOM 369 O GLY A 28 15.700 10.903 0.361 1.00 0.00 O ATOM 0 H GLY A 28 13.890 11.591 3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.336 13.371 1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.882 12.894 1.908 1.00 0.00 H new ATOM 373 N GLU A 29 13.638 10.584 1.203 1.00 0.00 N ATOM 374 CA GLU A 29 13.444 9.304 0.532 1.00 0.00 C ATOM 375 C GLU A 29 12.092 9.259 -0.174 1.00 0.00 C ATOM 376 O GLU A 29 11.182 10.021 0.155 1.00 0.00 O ATOM 377 CB GLU A 29 13.544 8.155 1.538 1.00 0.00 C ATOM 378 CG GLU A 29 14.958 7.898 2.029 1.00 0.00 C ATOM 379 CD GLU A 29 15.179 6.455 2.440 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.500 5.995 3.381 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.033 5.786 1.820 1.00 0.00 O ATOM 0 H GLU A 29 12.850 10.883 1.778 1.00 0.00 H new ATOM 0 HA GLU A 29 14.229 9.193 -0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.906 8.376 2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.157 7.246 1.078 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.665 8.160 1.242 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.168 8.550 2.877 1.00 0.00 H new ATOM 388 N ARG A 30 11.968 8.362 -1.146 1.00 0.00 N ATOM 389 CA ARG A 30 10.729 8.219 -1.901 1.00 0.00 C ATOM 390 C ARG A 30 9.649 7.553 -1.052 1.00 0.00 C ATOM 391 O ARG A 30 9.947 6.731 -0.185 1.00 0.00 O ATOM 392 CB ARG A 30 10.971 7.401 -3.171 1.00 0.00 C ATOM 393 CG ARG A 30 9.703 7.098 -3.952 1.00 0.00 C ATOM 394 CD ARG A 30 9.328 8.248 -4.873 1.00 0.00 C ATOM 395 NE ARG A 30 10.093 8.225 -6.117 1.00 0.00 N ATOM 396 CZ ARG A 30 9.696 8.821 -7.235 1.00 0.00 C ATOM 397 NH1 ARG A 30 8.548 9.484 -7.266 1.00 0.00 N ATOM 398 NH2 ARG A 30 10.448 8.755 -8.327 1.00 0.00 N ATOM 0 H ARG A 30 12.711 7.723 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 30 10.386 9.215 -2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.664 7.943 -3.815 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.455 6.462 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.844 6.191 -4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.885 6.904 -3.258 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.263 8.197 -5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.499 9.194 -4.360 1.00 0.00 H new ATOM 0 HE ARG A 30 10.981 7.723 -6.127 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.967 9.537 -6.429 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.246 9.941 -8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.332 8.246 -8.308 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.142 9.213 -9.185 1.00 0.00 H new ATOM 412 N MET A 31 8.396 7.913 -1.308 1.00 0.00 N ATOM 413 CA MET A 31 7.273 7.349 -0.569 1.00 0.00 C ATOM 414 C MET A 31 6.022 7.291 -1.440 1.00 0.00 C ATOM 415 O MET A 31 5.977 7.884 -2.519 1.00 0.00 O ATOM 416 CB MET A 31 6.995 8.177 0.688 1.00 0.00 C ATOM 417 CG MET A 31 8.175 8.245 1.644 1.00 0.00 C ATOM 418 SD MET A 31 7.671 8.546 3.349 1.00 0.00 S ATOM 419 CE MET A 31 8.661 9.984 3.746 1.00 0.00 C ATOM 0 H MET A 31 8.133 8.593 -2.022 1.00 0.00 H new ATOM 0 HA MET A 31 7.537 6.333 -0.276 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.718 9.189 0.393 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.138 7.752 1.211 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.733 7.310 1.594 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.852 9.037 1.324 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.011 9.912 4.776 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.518 10.033 3.074 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.058 10.884 3.630 1.00 0.00 H new ATOM 429 N LEU A 32 5.010 6.573 -0.966 1.00 0.00 N ATOM 430 CA LEU A 32 3.758 6.437 -1.703 1.00 0.00 C ATOM 431 C LEU A 32 2.564 6.439 -0.753 1.00 0.00 C ATOM 432 O LEU A 32 2.628 5.879 0.341 1.00 0.00 O ATOM 433 CB LEU A 32 3.766 5.149 -2.528 1.00 0.00 C ATOM 434 CG LEU A 32 3.364 3.874 -1.785 1.00 0.00 C ATOM 435 CD1 LEU A 32 2.804 2.845 -2.755 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.552 3.303 -1.025 1.00 0.00 C ATOM 0 H LEU A 32 5.031 6.076 -0.075 1.00 0.00 H new ATOM 0 HA LEU A 32 3.666 7.290 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.093 5.280 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.767 5.008 -2.935 1.00 0.00 H new ATOM 0 HG LEU A 32 2.585 4.126 -1.065 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.523 1.945 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.926 3.255 -3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.561 2.597 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.248 2.396 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.353 3.067 -1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.908 4.037 -0.302 1.00 0.00 H new ATOM 448 N ALA A 33 1.476 7.071 -1.180 1.00 0.00 N ATOM 449 CA ALA A 33 0.267 7.143 -0.369 1.00 0.00 C ATOM 450 C ALA A 33 -0.488 5.818 -0.392 1.00 0.00 C ATOM 451 O ALA A 33 -0.567 5.154 -1.427 1.00 0.00 O ATOM 452 CB ALA A 33 -0.630 8.271 -0.857 1.00 0.00 C ATOM 0 H ALA A 33 1.407 7.541 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 33 0.561 7.347 0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.529 8.313 -0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.096 9.218 -0.784 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.909 8.091 -1.895 1.00 0.00 H new ATOM 458 N CYS A 34 -1.041 5.437 0.755 1.00 0.00 N ATOM 459 CA CYS A 34 -1.788 4.191 0.867 1.00 0.00 C ATOM 460 C CYS A 34 -3.257 4.403 0.511 1.00 0.00 C ATOM 461 O CYS A 34 -3.992 5.072 1.238 1.00 0.00 O ATOM 462 CB CYS A 34 -1.672 3.628 2.286 1.00 0.00 C ATOM 463 SG CYS A 34 -2.991 2.453 2.730 1.00 0.00 S ATOM 0 H CYS A 34 -0.985 5.974 1.620 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.361 3.476 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.707 3.131 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.683 4.455 2.996 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.818 2.048 3.953 1.00 0.00 H new ATOM 468 N ASP A 35 -3.676 3.829 -0.611 1.00 0.00 N ATOM 469 CA ASP A 35 -5.057 3.954 -1.063 1.00 0.00 C ATOM 470 C ASP A 35 -6.029 3.750 0.095 1.00 0.00 C ATOM 471 O ASP A 35 -7.072 4.399 0.164 1.00 0.00 O ATOM 472 CB ASP A 35 -5.346 2.941 -2.172 1.00 0.00 C ATOM 473 CG ASP A 35 -6.509 3.360 -3.050 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.358 4.343 -3.806 1.00 0.00 O ATOM 475 OD2 ASP A 35 -7.569 2.705 -2.983 1.00 0.00 O ATOM 0 H ASP A 35 -3.080 3.273 -1.224 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.195 4.961 -1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.455 2.817 -2.788 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.562 1.970 -1.726 1.00 0.00 H new ATOM 480 N GLY A 36 -5.679 2.844 1.002 1.00 0.00 N ATOM 481 CA GLY A 36 -6.532 2.570 2.144 1.00 0.00 C ATOM 482 C GLY A 36 -6.842 3.817 2.948 1.00 0.00 C ATOM 483 O GLY A 36 -7.948 4.353 2.874 1.00 0.00 O ATOM 0 H GLY A 36 -4.820 2.295 0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.464 2.123 1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.047 1.837 2.789 1.00 0.00 H new ATOM 487 N CYS A 37 -5.865 4.280 3.720 1.00 0.00 N ATOM 488 CA CYS A 37 -6.038 5.470 4.544 1.00 0.00 C ATOM 489 C CYS A 37 -5.416 6.691 3.873 1.00 0.00 C ATOM 490 O CYS A 37 -6.045 7.744 3.769 1.00 0.00 O ATOM 491 CB CYS A 37 -5.411 5.258 5.923 1.00 0.00 C ATOM 492 SG CYS A 37 -3.643 4.822 5.877 1.00 0.00 S ATOM 0 H CYS A 37 -4.944 3.848 3.792 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.107 5.647 4.662 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.535 6.168 6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.956 4.468 6.440 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.506 3.543 6.067 1.00 0.00 H new ATOM 497 N GLY A 38 -4.176 6.542 3.418 1.00 0.00 N ATOM 498 CA GLY A 38 -3.489 7.640 2.762 1.00 0.00 C ATOM 499 C GLY A 38 -2.293 8.130 3.553 1.00 0.00 C ATOM 500 O GLY A 38 -2.282 9.261 4.039 1.00 0.00 O ATOM 0 H GLY A 38 -3.635 5.681 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.160 7.320 1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.186 8.465 2.615 1.00 0.00 H new ATOM 504 N VAL A 39 -1.282 7.277 3.684 1.00 0.00 N ATOM 505 CA VAL A 39 -0.075 7.629 4.422 1.00 0.00 C ATOM 506 C VAL A 39 1.177 7.323 3.608 1.00 0.00 C ATOM 507 O VAL A 39 1.267 6.281 2.958 1.00 0.00 O ATOM 508 CB VAL A 39 0.002 6.877 5.764 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.354 7.099 6.424 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.128 7.312 6.684 1.00 0.00 C ATOM 0 H VAL A 39 -1.275 6.337 3.288 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.125 8.700 4.617 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.109 5.810 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.390 6.560 7.371 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.144 6.733 5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.499 8.164 6.607 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.058 6.771 7.627 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.051 8.383 6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.086 7.095 6.211 1.00 0.00 H new ATOM 520 N TRP A 40 2.139 8.236 3.647 1.00 0.00 N ATOM 521 CA TRP A 40 3.387 8.063 2.912 1.00 0.00 C ATOM 522 C TRP A 40 4.309 7.082 3.628 1.00 0.00 C ATOM 523 O TRP A 40 4.555 7.208 4.828 1.00 0.00 O ATOM 524 CB TRP A 40 4.092 9.410 2.738 1.00 0.00 C ATOM 525 CG TRP A 40 3.281 10.410 1.971 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.377 11.297 2.483 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.299 10.623 0.556 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.832 12.049 1.470 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.382 11.655 0.278 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.001 10.043 -0.504 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.150 12.118 -1.014 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.770 10.503 -1.787 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.852 11.532 -2.033 1.00 0.00 C ATOM 0 H TRP A 40 2.080 9.104 4.179 1.00 0.00 H new ATOM 0 HA TRP A 40 3.147 7.657 1.929 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.326 9.819 3.721 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.041 9.252 2.225 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.127 11.393 3.529 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.132 12.782 1.586 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.711 9.250 -0.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.442 12.911 -1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.306 10.061 -2.614 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.695 11.870 -3.047 1.00 0.00 H new ATOM 544 N HIS A 41 4.817 6.104 2.885 1.00 0.00 N ATOM 545 CA HIS A 41 5.713 5.101 3.449 1.00 0.00 C ATOM 546 C HIS A 41 6.933 4.898 2.557 1.00 0.00 C ATOM 547 O HIS A 41 6.823 4.888 1.330 1.00 0.00 O ATOM 548 CB HIS A 41 4.976 3.774 3.634 1.00 0.00 C ATOM 549 CG HIS A 41 4.131 3.725 4.869 1.00 0.00 C ATOM 550 ND1 HIS A 41 4.437 2.938 5.960 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.985 4.372 5.185 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.515 3.103 6.892 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.622 3.968 6.446 1.00 0.00 N ATOM 0 H HIS A 41 4.623 5.985 1.891 1.00 0.00 H new ATOM 0 HA HIS A 41 6.052 5.459 4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.344 3.595 2.764 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.705 2.965 3.671 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.454 5.076 4.561 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.495 2.614 7.855 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.797 4.284 6.955 1.00 0.00 H new ATOM 562 N HIS A 42 8.096 4.738 3.180 1.00 0.00 N ATOM 563 CA HIS A 42 9.338 4.537 2.442 1.00 0.00 C ATOM 564 C HIS A 42 9.212 3.360 1.478 1.00 0.00 C ATOM 565 O HIS A 42 9.237 2.200 1.890 1.00 0.00 O ATOM 566 CB HIS A 42 10.498 4.297 3.409 1.00 0.00 C ATOM 567 CG HIS A 42 11.070 5.557 3.982 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.660 5.617 5.227 1.00 0.00 N ATOM 569 CD2 HIS A 42 11.141 6.809 3.473 1.00 0.00 C ATOM 570 CE1 HIS A 42 12.068 6.852 5.460 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.765 7.595 4.410 1.00 0.00 N ATOM 0 H HIS A 42 8.204 4.744 4.194 1.00 0.00 H new ATOM 0 HA HIS A 42 9.538 5.439 1.863 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.155 3.660 4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.287 3.753 2.889 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.775 7.130 2.509 1.00 0.00 H new ATOM 0 HE1 HIS A 42 12.564 7.196 6.356 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.963 8.591 4.312 1.00 0.00 H new ATOM 579 N THR A 43 9.077 3.667 0.192 1.00 0.00 N ATOM 580 CA THR A 43 8.945 2.637 -0.830 1.00 0.00 C ATOM 581 C THR A 43 9.891 1.472 -0.562 1.00 0.00 C ATOM 582 O THR A 43 9.514 0.309 -0.702 1.00 0.00 O ATOM 583 CB THR A 43 9.227 3.200 -2.236 1.00 0.00 C ATOM 584 OG1 THR A 43 10.547 3.753 -2.286 1.00 0.00 O ATOM 585 CG2 THR A 43 8.209 4.268 -2.606 1.00 0.00 C ATOM 0 H THR A 43 9.056 4.622 -0.167 1.00 0.00 H new ATOM 0 HA THR A 43 7.915 2.282 -0.789 1.00 0.00 H new ATOM 0 HB THR A 43 9.148 2.383 -2.953 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.719 4.107 -3.183 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.429 4.650 -3.603 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.208 3.836 -2.596 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.259 5.084 -1.885 1.00 0.00 H new ATOM 593 N ARG A 44 11.122 1.793 -0.175 1.00 0.00 N ATOM 594 CA ARG A 44 12.122 0.772 0.112 1.00 0.00 C ATOM 595 C ARG A 44 11.720 -0.057 1.328 1.00 0.00 C ATOM 596 O ARG A 44 11.624 -1.282 1.254 1.00 0.00 O ATOM 597 CB ARG A 44 13.487 1.420 0.353 1.00 0.00 C ATOM 598 CG ARG A 44 14.072 2.086 -0.883 1.00 0.00 C ATOM 599 CD ARG A 44 14.923 1.116 -1.688 1.00 0.00 C ATOM 600 NE ARG A 44 16.022 0.567 -0.898 1.00 0.00 N ATOM 601 CZ ARG A 44 17.116 1.252 -0.585 1.00 0.00 C ATOM 602 NH1 ARG A 44 17.256 2.507 -0.992 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.073 0.684 0.137 1.00 0.00 N ATOM 0 H ARG A 44 11.450 2.751 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 44 12.187 0.110 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.392 2.163 1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 44 14.183 0.660 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.265 2.469 -1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.677 2.942 -0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.297 0.302 -2.054 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.325 1.627 -2.563 1.00 0.00 H new ATOM 0 HE ARG A 44 15.945 -0.395 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 44 16.522 2.948 -1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 44 18.097 3.031 -0.750 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.969 -0.280 0.453 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.912 1.212 0.376 1.00 0.00 H new ATOM 617 N CYS A 45 11.485 0.620 2.448 1.00 0.00 N ATOM 618 CA CYS A 45 11.094 -0.053 3.680 1.00 0.00 C ATOM 619 C CYS A 45 9.982 -1.065 3.418 1.00 0.00 C ATOM 620 O CYS A 45 10.046 -2.206 3.879 1.00 0.00 O ATOM 621 CB CYS A 45 10.632 0.970 4.720 1.00 0.00 C ATOM 622 SG CYS A 45 11.990 1.895 5.507 1.00 0.00 S ATOM 0 H CYS A 45 11.559 1.634 2.527 1.00 0.00 H new ATOM 0 HA CYS A 45 11.963 -0.586 4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.954 1.677 4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.062 0.454 5.493 1.00 0.00 H new ATOM 0 HG CYS A 45 11.499 2.869 6.215 1.00 0.00 H new ATOM 627 N ILE A 46 8.965 -0.640 2.676 1.00 0.00 N ATOM 628 CA ILE A 46 7.841 -1.509 2.352 1.00 0.00 C ATOM 629 C ILE A 46 8.262 -2.618 1.393 1.00 0.00 C ATOM 630 O ILE A 46 7.859 -3.770 1.544 1.00 0.00 O ATOM 631 CB ILE A 46 6.679 -0.717 1.725 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.162 0.047 0.491 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.079 0.239 2.745 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.068 0.827 -0.204 1.00 0.00 C ATOM 0 H ILE A 46 8.897 0.301 2.288 1.00 0.00 H new ATOM 0 HA ILE A 46 7.504 -1.951 3.290 1.00 0.00 H new ATOM 0 HB ILE A 46 5.905 -1.419 1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.955 0.734 0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.599 -0.659 -0.215 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.259 0.792 2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.704 -0.327 3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.844 0.938 3.082 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.483 1.343 -1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.285 0.143 -0.531 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.647 1.557 0.487 1.00 0.00 H new ATOM 646 N GLY A 47 9.077 -2.260 0.405 1.00 0.00 N ATOM 647 CA GLY A 47 9.541 -3.236 -0.564 1.00 0.00 C ATOM 648 C GLY A 47 9.982 -2.596 -1.865 1.00 0.00 C ATOM 649 O GLY A 47 11.130 -2.752 -2.284 1.00 0.00 O ATOM 0 H GLY A 47 9.424 -1.312 0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.372 -3.798 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.743 -3.951 -0.766 1.00 0.00 H new ATOM 653 N ILE A 48 9.069 -1.876 -2.508 1.00 0.00 N ATOM 654 CA ILE A 48 9.370 -1.212 -3.770 1.00 0.00 C ATOM 655 C ILE A 48 10.657 -0.400 -3.670 1.00 0.00 C ATOM 656 O ILE A 48 10.925 0.235 -2.652 1.00 0.00 O ATOM 657 CB ILE A 48 8.222 -0.281 -4.204 1.00 0.00 C ATOM 658 CG1 ILE A 48 6.982 -1.100 -4.567 1.00 0.00 C ATOM 659 CG2 ILE A 48 8.656 0.583 -5.379 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.055 -1.344 -3.398 1.00 0.00 C ATOM 0 H ILE A 48 8.115 -1.738 -2.176 1.00 0.00 H new ATOM 0 HA ILE A 48 9.494 -1.996 -4.517 1.00 0.00 H new ATOM 0 HB ILE A 48 7.970 0.374 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 48 6.433 -0.583 -5.354 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.298 -2.060 -4.976 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.834 1.235 -5.674 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.514 1.189 -5.088 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.931 -0.056 -6.218 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.198 -1.931 -3.729 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.588 -1.889 -2.619 1.00 0.00 H new ATOM 0 HD13 ILE A 48 5.710 -0.389 -3.002 1.00 0.00 H new ATOM 672 N ASN A 49 11.450 -0.426 -4.737 1.00 0.00 N ATOM 673 CA ASN A 49 12.710 0.308 -4.770 1.00 0.00 C ATOM 674 C ASN A 49 12.592 1.552 -5.647 1.00 0.00 C ATOM 675 O ASN A 49 11.607 1.727 -6.363 1.00 0.00 O ATOM 676 CB ASN A 49 13.834 -0.590 -5.289 1.00 0.00 C ATOM 677 CG ASN A 49 15.196 -0.170 -4.769 1.00 0.00 C ATOM 678 OD1 ASN A 49 15.606 -0.568 -3.679 1.00 0.00 O ATOM 679 ND2 ASN A 49 15.904 0.637 -5.550 1.00 0.00 N ATOM 0 H ASN A 49 11.242 -0.947 -5.589 1.00 0.00 H new ATOM 0 HA ASN A 49 12.945 0.622 -3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 49 13.637 -1.621 -4.994 1.00 0.00 H new ATOM 0 HB3 ASN A 49 13.841 -0.566 -6.379 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.828 0.952 -5.254 1.00 0.00 H new ATOM 0 HD22 ASN A 49 15.524 0.942 -6.446 1.00 0.00 H new ATOM 686 N ASN A 50 13.603 2.411 -5.584 1.00 0.00 N ATOM 687 CA ASN A 50 13.613 3.639 -6.372 1.00 0.00 C ATOM 688 C ASN A 50 13.367 3.340 -7.848 1.00 0.00 C ATOM 689 O ASN A 50 12.594 4.031 -8.511 1.00 0.00 O ATOM 690 CB ASN A 50 14.948 4.367 -6.203 1.00 0.00 C ATOM 691 CG ASN A 50 15.173 5.417 -7.274 1.00 0.00 C ATOM 692 OD1 ASN A 50 14.797 6.578 -7.109 1.00 0.00 O ATOM 693 ND2 ASN A 50 15.788 5.013 -8.379 1.00 0.00 N ATOM 0 H ASN A 50 14.426 2.280 -4.996 1.00 0.00 H new ATOM 0 HA ASN A 50 12.809 4.280 -6.010 1.00 0.00 H new ATOM 0 HB2 ASN A 50 14.979 4.840 -5.222 1.00 0.00 H new ATOM 0 HB3 ASN A 50 15.761 3.641 -6.233 1.00 0.00 H new ATOM 0 HD21 ASN A 50 15.966 5.675 -9.134 1.00 0.00 H new ATOM 0 HD22 ASN A 50 16.082 4.041 -8.473 1.00 0.00 H new ATOM 700 N ALA A 51 14.029 2.305 -8.354 1.00 0.00 N ATOM 701 CA ALA A 51 13.881 1.912 -9.750 1.00 0.00 C ATOM 702 C ALA A 51 12.461 1.436 -10.039 1.00 0.00 C ATOM 703 O ALA A 51 11.767 1.999 -10.886 1.00 0.00 O ATOM 704 CB ALA A 51 14.885 0.826 -10.103 1.00 0.00 C ATOM 0 H ALA A 51 14.673 1.723 -7.818 1.00 0.00 H new ATOM 0 HA ALA A 51 14.077 2.787 -10.370 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.762 0.543 -11.148 1.00 0.00 H new ATOM 0 HB2 ALA A 51 15.896 1.200 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 51 14.717 -0.045 -9.469 1.00 0.00 H new ATOM 710 N ASP A 52 12.035 0.397 -9.330 1.00 0.00 N ATOM 711 CA ASP A 52 10.697 -0.154 -9.509 1.00 0.00 C ATOM 712 C ASP A 52 9.657 0.959 -9.591 1.00 0.00 C ATOM 713 O ASP A 52 9.950 2.118 -9.300 1.00 0.00 O ATOM 714 CB ASP A 52 10.355 -1.105 -8.361 1.00 0.00 C ATOM 715 CG ASP A 52 10.821 -2.523 -8.625 1.00 0.00 C ATOM 716 OD1 ASP A 52 10.118 -3.253 -9.356 1.00 0.00 O ATOM 717 OD2 ASP A 52 11.889 -2.904 -8.102 1.00 0.00 O ATOM 0 H ASP A 52 12.597 -0.081 -8.626 1.00 0.00 H new ATOM 0 HA ASP A 52 10.683 -0.710 -10.447 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.814 -0.740 -7.442 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.277 -1.104 -8.201 1.00 0.00 H new ATOM 722 N ALA A 53 8.442 0.598 -9.990 1.00 0.00 N ATOM 723 CA ALA A 53 7.358 1.565 -10.110 1.00 0.00 C ATOM 724 C ALA A 53 6.346 1.399 -8.981 1.00 0.00 C ATOM 725 O ALA A 53 6.459 0.486 -8.162 1.00 0.00 O ATOM 726 CB ALA A 53 6.672 1.426 -11.461 1.00 0.00 C ATOM 0 H ALA A 53 8.184 -0.358 -10.236 1.00 0.00 H new ATOM 0 HA ALA A 53 7.787 2.564 -10.034 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.865 2.155 -11.536 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.396 1.603 -12.257 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.263 0.420 -11.560 1.00 0.00 H new ATOM 732 N LEU A 54 5.358 2.286 -8.943 1.00 0.00 N ATOM 733 CA LEU A 54 4.326 2.238 -7.913 1.00 0.00 C ATOM 734 C LEU A 54 3.095 1.486 -8.411 1.00 0.00 C ATOM 735 O LEU A 54 2.621 1.693 -9.528 1.00 0.00 O ATOM 736 CB LEU A 54 3.936 3.654 -7.488 1.00 0.00 C ATOM 737 CG LEU A 54 5.077 4.548 -7.002 1.00 0.00 C ATOM 738 CD1 LEU A 54 4.708 6.015 -7.152 1.00 0.00 C ATOM 739 CD2 LEU A 54 5.426 4.229 -5.555 1.00 0.00 C ATOM 0 H LEU A 54 5.250 3.047 -9.613 1.00 0.00 H new ATOM 0 HA LEU A 54 4.730 1.706 -7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.451 4.144 -8.332 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.194 3.582 -6.693 1.00 0.00 H new ATOM 0 HG LEU A 54 5.954 4.351 -7.618 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.533 6.635 -6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.510 6.235 -8.201 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.817 6.228 -6.562 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.240 4.875 -5.226 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.553 4.396 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.736 3.187 -5.477 1.00 0.00 H new ATOM 751 N PRO A 55 2.563 0.594 -7.562 1.00 0.00 N ATOM 752 CA PRO A 55 1.379 -0.204 -7.893 1.00 0.00 C ATOM 753 C PRO A 55 0.110 0.640 -7.956 1.00 0.00 C ATOM 754 O PRO A 55 0.102 1.798 -7.537 1.00 0.00 O ATOM 755 CB PRO A 55 1.296 -1.209 -6.742 1.00 0.00 C ATOM 756 CG PRO A 55 1.986 -0.540 -5.604 1.00 0.00 C ATOM 757 CD PRO A 55 3.076 0.296 -6.214 1.00 0.00 C ATOM 0 HA PRO A 55 1.461 -0.667 -8.876 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.261 -1.443 -6.495 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.782 -2.149 -7.002 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.291 0.079 -5.036 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.398 -1.274 -4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.253 1.206 -5.641 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.022 -0.244 -6.254 1.00 0.00 H new ATOM 765 N SER A 56 -0.960 0.053 -8.481 1.00 0.00 N ATOM 766 CA SER A 56 -2.234 0.753 -8.602 1.00 0.00 C ATOM 767 C SER A 56 -2.843 1.013 -7.228 1.00 0.00 C ATOM 768 O SER A 56 -3.365 2.096 -6.962 1.00 0.00 O ATOM 769 CB SER A 56 -3.207 -0.060 -9.458 1.00 0.00 C ATOM 770 OG SER A 56 -3.090 0.282 -10.828 1.00 0.00 O ATOM 0 H SER A 56 -0.971 -0.906 -8.830 1.00 0.00 H new ATOM 0 HA SER A 56 -2.049 1.712 -9.086 1.00 0.00 H new ATOM 0 HB2 SER A 56 -3.009 -1.124 -9.328 1.00 0.00 H new ATOM 0 HB3 SER A 56 -4.228 0.118 -9.122 1.00 0.00 H new ATOM 0 HG SER A 56 -3.721 -0.253 -11.354 1.00 0.00 H new ATOM 776 N LYS A 57 -2.772 0.012 -6.357 1.00 0.00 N ATOM 777 CA LYS A 57 -3.314 0.131 -5.008 1.00 0.00 C ATOM 778 C LYS A 57 -2.388 -0.527 -3.990 1.00 0.00 C ATOM 779 O LYS A 57 -1.891 -1.632 -4.211 1.00 0.00 O ATOM 780 CB LYS A 57 -4.703 -0.507 -4.937 1.00 0.00 C ATOM 781 CG LYS A 57 -4.712 -1.987 -5.280 1.00 0.00 C ATOM 782 CD LYS A 57 -6.043 -2.415 -5.873 1.00 0.00 C ATOM 783 CE LYS A 57 -7.115 -2.542 -4.801 1.00 0.00 C ATOM 784 NZ LYS A 57 -8.486 -2.525 -5.383 1.00 0.00 N ATOM 0 H LYS A 57 -2.344 -0.891 -6.561 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.395 1.191 -4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.104 -0.373 -3.932 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.371 0.019 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.912 -2.202 -5.988 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.509 -2.570 -4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.360 -1.689 -6.622 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.924 -3.370 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.967 -3.469 -4.247 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.013 -1.725 -4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.188 -2.614 -4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.637 -1.630 -5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.592 -3.320 -6.045 1.00 0.00 H new ATOM 798 N PHE A 58 -2.162 0.157 -2.874 1.00 0.00 N ATOM 799 CA PHE A 58 -1.297 -0.361 -1.821 1.00 0.00 C ATOM 800 C PHE A 58 -1.897 -0.095 -0.443 1.00 0.00 C ATOM 801 O PHE A 58 -2.366 1.008 -0.160 1.00 0.00 O ATOM 802 CB PHE A 58 0.093 0.272 -1.916 1.00 0.00 C ATOM 803 CG PHE A 58 0.867 0.213 -0.630 1.00 0.00 C ATOM 804 CD1 PHE A 58 0.586 1.092 0.404 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.877 -0.720 -0.456 1.00 0.00 C ATOM 806 CE1 PHE A 58 1.297 1.040 1.589 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.590 -0.776 0.726 1.00 0.00 C ATOM 808 CZ PHE A 58 2.301 0.105 1.749 1.00 0.00 C ATOM 0 H PHE A 58 -2.566 1.072 -2.675 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.208 -1.439 -1.956 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.661 -0.234 -2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -0.011 1.313 -2.221 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.197 1.826 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.109 -1.411 -1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.068 1.729 2.388 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.373 -1.509 0.850 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.859 0.063 2.673 1.00 0.00 H new ATOM 818 N LEU A 59 -1.879 -1.113 0.410 1.00 0.00 N ATOM 819 CA LEU A 59 -2.421 -0.991 1.758 1.00 0.00 C ATOM 820 C LEU A 59 -1.333 -1.212 2.805 1.00 0.00 C ATOM 821 O LEU A 59 -0.443 -2.043 2.624 1.00 0.00 O ATOM 822 CB LEU A 59 -3.556 -1.996 1.966 1.00 0.00 C ATOM 823 CG LEU A 59 -4.864 -1.692 1.234 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.434 -0.359 1.693 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.644 -1.690 -0.272 1.00 0.00 C ATOM 0 H LEU A 59 -1.495 -2.032 0.192 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.812 0.020 1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.206 -2.979 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.767 -2.060 3.034 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.584 -2.474 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.365 -0.159 1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.629 -0.396 2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.718 0.435 1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.585 -1.472 -0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.908 -0.929 -0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.281 -2.668 -0.588 1.00 0.00 H new ATOM 837 N CYS A 60 -1.413 -0.465 3.900 1.00 0.00 N ATOM 838 CA CYS A 60 -0.437 -0.579 4.977 1.00 0.00 C ATOM 839 C CYS A 60 -0.791 -1.733 5.911 1.00 0.00 C ATOM 840 O CYS A 60 -1.944 -2.158 5.981 1.00 0.00 O ATOM 841 CB CYS A 60 -0.365 0.728 5.769 1.00 0.00 C ATOM 842 SG CYS A 60 -1.969 1.291 6.424 1.00 0.00 S ATOM 0 H CYS A 60 -2.144 0.227 4.065 1.00 0.00 H new ATOM 0 HA CYS A 60 0.537 -0.780 4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.329 0.599 6.599 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.047 1.507 5.127 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.883 1.154 5.510 1.00 0.00 H new ATOM 847 N PHE A 61 0.210 -2.235 6.627 1.00 0.00 N ATOM 848 CA PHE A 61 0.006 -3.340 7.556 1.00 0.00 C ATOM 849 C PHE A 61 -1.379 -3.267 8.193 1.00 0.00 C ATOM 850 O PHE A 61 -2.106 -4.259 8.241 1.00 0.00 O ATOM 851 CB PHE A 61 1.082 -3.325 8.644 1.00 0.00 C ATOM 852 CG PHE A 61 2.331 -4.067 8.263 1.00 0.00 C ATOM 853 CD1 PHE A 61 3.270 -3.485 7.427 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.565 -5.346 8.740 1.00 0.00 C ATOM 855 CE1 PHE A 61 4.420 -4.165 7.074 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.714 -6.031 8.391 1.00 0.00 C ATOM 857 CZ PHE A 61 4.642 -5.440 7.557 1.00 0.00 C ATOM 0 H PHE A 61 1.170 -1.894 6.581 1.00 0.00 H new ATOM 0 HA PHE A 61 0.080 -4.272 6.995 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.339 -2.291 8.875 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.673 -3.763 9.555 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.101 -2.488 7.047 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.842 -5.813 9.392 1.00 0.00 H new ATOM 0 HE1 PHE A 61 5.144 -3.700 6.421 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.885 -7.028 8.770 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.540 -5.974 7.283 1.00 0.00 H new ATOM 867 N ARG A 62 -1.736 -2.084 8.682 1.00 0.00 N ATOM 868 CA ARG A 62 -3.032 -1.880 9.318 1.00 0.00 C ATOM 869 C ARG A 62 -4.165 -2.040 8.308 1.00 0.00 C ATOM 870 O ARG A 62 -5.025 -2.909 8.456 1.00 0.00 O ATOM 871 CB ARG A 62 -3.098 -0.492 9.958 1.00 0.00 C ATOM 872 CG ARG A 62 -4.485 0.129 9.926 1.00 0.00 C ATOM 873 CD ARG A 62 -4.713 1.044 11.119 1.00 0.00 C ATOM 874 NE ARG A 62 -4.152 2.375 10.903 1.00 0.00 N ATOM 875 CZ ARG A 62 -3.758 3.175 11.887 1.00 0.00 C ATOM 876 NH1 ARG A 62 -3.863 2.780 13.149 1.00 0.00 N ATOM 877 NH2 ARG A 62 -3.257 4.372 11.611 1.00 0.00 N ATOM 0 H ARG A 62 -1.146 -1.252 8.650 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.150 -2.636 10.094 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.765 -0.563 10.993 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -2.401 0.169 9.443 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.610 0.695 9.003 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -5.238 -0.659 9.921 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.782 1.128 11.312 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.263 0.601 12.007 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.058 2.708 9.944 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.247 1.860 13.365 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.560 3.396 13.903 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.174 4.679 10.642 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.955 4.985 12.368 1.00 0.00 H new ATOM 891 N CYS A 63 -4.159 -1.196 7.282 1.00 0.00 N ATOM 892 CA CYS A 63 -5.185 -1.243 6.247 1.00 0.00 C ATOM 893 C CYS A 63 -5.444 -2.679 5.802 1.00 0.00 C ATOM 894 O CYS A 63 -6.593 -3.093 5.644 1.00 0.00 O ATOM 895 CB CYS A 63 -4.767 -0.392 5.046 1.00 0.00 C ATOM 896 SG CYS A 63 -5.168 1.377 5.213 1.00 0.00 S ATOM 0 H CYS A 63 -3.455 -0.471 7.145 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.107 -0.840 6.666 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.693 -0.497 4.896 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.254 -0.781 4.152 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.561 2.049 4.281 1.00 0.00 H new ATOM 901 N ILE A 64 -4.369 -3.433 5.601 1.00 0.00 N ATOM 902 CA ILE A 64 -4.479 -4.822 5.175 1.00 0.00 C ATOM 903 C ILE A 64 -5.504 -5.575 6.016 1.00 0.00 C ATOM 904 O ILE A 64 -6.196 -6.464 5.520 1.00 0.00 O ATOM 905 CB ILE A 64 -3.124 -5.549 5.266 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.165 -5.022 4.196 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.317 -7.051 5.119 1.00 0.00 C ATOM 908 CD1 ILE A 64 -0.750 -5.532 4.350 1.00 0.00 C ATOM 0 H ILE A 64 -3.411 -3.105 5.726 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.805 -4.808 4.135 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.689 -5.353 6.246 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.540 -5.305 3.212 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.156 -3.933 4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.350 -7.550 5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.968 -7.414 5.914 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.771 -7.267 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.126 -5.118 3.558 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.357 -5.226 5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.746 -6.620 4.284 1.00 0.00 H new ATOM 920 N GLU A 65 -5.597 -5.212 7.292 1.00 0.00 N ATOM 921 CA GLU A 65 -6.539 -5.853 8.201 1.00 0.00 C ATOM 922 C GLU A 65 -7.843 -5.063 8.280 1.00 0.00 C ATOM 923 O GLU A 65 -8.932 -5.635 8.237 1.00 0.00 O ATOM 924 CB GLU A 65 -5.925 -5.985 9.596 1.00 0.00 C ATOM 925 CG GLU A 65 -4.670 -6.841 9.630 1.00 0.00 C ATOM 926 CD GLU A 65 -4.973 -8.324 9.540 1.00 0.00 C ATOM 927 OE1 GLU A 65 -5.188 -8.950 10.599 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.994 -8.859 8.412 1.00 0.00 O ATOM 0 H GLU A 65 -5.032 -4.478 7.719 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.760 -6.847 7.813 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.687 -4.991 9.975 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.666 -6.414 10.271 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.018 -6.556 8.804 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.123 -6.641 10.551 1.00 0.00 H new ATOM 935 N LEU A 66 -7.722 -3.745 8.397 1.00 0.00 N ATOM 936 CA LEU A 66 -8.890 -2.875 8.482 1.00 0.00 C ATOM 937 C LEU A 66 -9.849 -3.135 7.325 1.00 0.00 C ATOM 938 O LEU A 66 -11.067 -3.116 7.499 1.00 0.00 O ATOM 939 CB LEU A 66 -8.458 -1.407 8.482 1.00 0.00 C ATOM 940 CG LEU A 66 -9.579 -0.377 8.340 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.384 -0.283 9.627 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.010 0.983 7.963 1.00 0.00 C ATOM 0 H LEU A 66 -6.828 -3.256 8.435 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.409 -3.095 9.415 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.923 -1.207 9.410 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.749 -1.258 7.667 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.246 -0.702 7.542 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.177 0.455 9.507 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.823 -1.255 9.853 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.729 0.018 10.445 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.822 1.703 7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.320 1.316 8.738 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.479 0.905 7.014 1.00 0.00 H new ATOM 954 N SER A 67 -9.291 -3.379 6.144 1.00 0.00 N ATOM 955 CA SER A 67 -10.096 -3.642 4.957 1.00 0.00 C ATOM 956 C SER A 67 -10.999 -2.454 4.639 1.00 0.00 C ATOM 957 O SER A 67 -12.213 -2.600 4.506 1.00 0.00 O ATOM 958 CB SER A 67 -10.943 -4.900 5.158 1.00 0.00 C ATOM 959 OG SER A 67 -10.146 -6.069 5.082 1.00 0.00 O ATOM 0 H SER A 67 -8.284 -3.400 5.983 1.00 0.00 H new ATOM 0 HA SER A 67 -9.419 -3.798 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 67 -11.439 -4.857 6.127 1.00 0.00 H new ATOM 0 HB3 SER A 67 -11.726 -4.940 4.401 1.00 0.00 H new ATOM 0 HG SER A 67 -10.710 -6.859 5.215 1.00 0.00 H new