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 19 CYS SG : rot 168:sc= 0.0516 USER MOD Set 1.2: A 21 CYS SG : rot -68:sc= 0.152 USER MOD Set 1.3: A 23 THR OG1 : rot -169:sc= 0 USER MOD Set 1.4: A 42 HIS : no HD1:sc= -0.4 X(o=-0.17,f=-0.31) USER MOD Set 1.5: A 45 CYS SG : rot 166:sc= 0.0284 USER MOD Set 2.1: A 34 CYS SG : rot 167:sc= 0.713 USER MOD Set 2.2: A 37 CYS SG : rot 123:sc= 0.722 USER MOD Set 2.3: A 60 CYS SG : rot 175:sc= 0.425 USER MOD Set 2.4: A 63 CYS SG : rot 94:sc= 0.55 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= -0.0207 (180deg=-0.212) USER MOD Single : A 31 MET CE :methyl -164:sc= -0.755 (180deg=-1.04) USER MOD Single : A 41 HIS : no HD1:sc= -3.8! C(o=-3.8!,f=-4!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.514 K(o=-0.51,f=-3.1) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) 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 3.388 12.461 5.445 1.00 0.00 N ATOM 218 CA VAL A 17 4.593 11.643 5.358 1.00 0.00 C ATOM 219 C VAL A 17 4.999 11.117 6.730 1.00 0.00 C ATOM 220 O VAL A 17 5.244 11.890 7.656 1.00 0.00 O ATOM 221 CB VAL A 17 5.767 12.437 4.757 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.979 11.537 4.568 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.358 13.077 3.439 1.00 0.00 C ATOM 0 HA VAL A 17 4.360 10.803 4.704 1.00 0.00 H new ATOM 0 HB VAL A 17 6.039 13.232 5.452 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.799 12.115 4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.284 11.130 5.532 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.723 10.719 3.894 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.200 13.634 3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.059 12.301 2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.522 13.755 3.608 1.00 0.00 H new ATOM 233 N ASP A 18 5.069 9.796 6.854 1.00 0.00 N ATOM 234 CA ASP A 18 5.448 9.165 8.113 1.00 0.00 C ATOM 235 C ASP A 18 5.969 7.751 7.876 1.00 0.00 C ATOM 236 O ASP A 18 5.204 6.841 7.553 1.00 0.00 O ATOM 237 CB ASP A 18 4.254 9.128 9.069 1.00 0.00 C ATOM 238 CG ASP A 18 4.624 8.588 10.436 1.00 0.00 C ATOM 239 OD1 ASP A 18 5.485 9.200 11.103 1.00 0.00 O ATOM 240 OD2 ASP A 18 4.053 7.554 10.840 1.00 0.00 O ATOM 0 H ASP A 18 4.868 9.141 6.098 1.00 0.00 H new ATOM 0 HA ASP A 18 6.245 9.757 8.562 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.847 10.133 9.177 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.466 8.510 8.638 1.00 0.00 H new ATOM 245 N CYS A 19 7.276 7.573 8.038 1.00 0.00 N ATOM 246 CA CYS A 19 7.901 6.270 7.841 1.00 0.00 C ATOM 247 C CYS A 19 8.057 5.535 9.169 1.00 0.00 C ATOM 248 O CYS A 19 7.821 6.101 10.237 1.00 0.00 O ATOM 249 CB CYS A 19 9.268 6.433 7.173 1.00 0.00 C ATOM 250 SG CYS A 19 9.802 4.983 6.209 1.00 0.00 S ATOM 0 H CYS A 19 7.923 8.315 8.305 1.00 0.00 H new ATOM 0 HA CYS A 19 7.254 5.679 7.192 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.238 7.302 6.516 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.013 6.640 7.941 1.00 0.00 H new ATOM 0 HG CYS A 19 10.837 5.298 5.488 1.00 0.00 H new ATOM 255 N LYS A 20 8.456 4.270 9.096 1.00 0.00 N ATOM 256 CA LYS A 20 8.645 3.456 10.291 1.00 0.00 C ATOM 257 C LYS A 20 10.024 3.694 10.898 1.00 0.00 C ATOM 258 O LYS A 20 10.177 3.734 12.120 1.00 0.00 O ATOM 259 CB LYS A 20 8.473 1.973 9.955 1.00 0.00 C ATOM 260 CG LYS A 20 9.460 1.466 8.918 1.00 0.00 C ATOM 261 CD LYS A 20 9.482 -0.052 8.864 1.00 0.00 C ATOM 262 CE LYS A 20 8.344 -0.596 8.013 1.00 0.00 C ATOM 263 NZ LYS A 20 8.129 -2.052 8.239 1.00 0.00 N ATOM 0 H LYS A 20 8.655 3.786 8.221 1.00 0.00 H new ATOM 0 HA LYS A 20 7.890 3.747 11.022 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.584 1.387 10.867 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.459 1.807 9.591 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.195 1.862 7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.458 1.837 9.152 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.435 -0.389 8.457 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.407 -0.454 9.874 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.427 -0.054 8.243 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.562 -0.420 6.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.346 -2.384 7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.996 -2.573 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.895 -2.217 9.239 1.00 0.00 H new ATOM 277 N CYS A 21 11.025 3.853 10.039 1.00 0.00 N ATOM 278 CA CYS A 21 12.391 4.089 10.491 1.00 0.00 C ATOM 279 C CYS A 21 12.479 5.372 11.311 1.00 0.00 C ATOM 280 O CYS A 21 13.149 5.418 12.342 1.00 0.00 O ATOM 281 CB CYS A 21 13.339 4.169 9.293 1.00 0.00 C ATOM 282 SG CYS A 21 12.949 5.512 8.125 1.00 0.00 S ATOM 0 H CYS A 21 10.916 3.823 9.025 1.00 0.00 H new ATOM 0 HA CYS A 21 12.687 3.254 11.125 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.357 4.303 9.657 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.314 3.219 8.759 1.00 0.00 H new ATOM 0 HG CYS A 21 11.829 5.249 7.520 1.00 0.00 H new ATOM 287 N GLY A 22 11.797 6.414 10.845 1.00 0.00 N ATOM 288 CA GLY A 22 11.811 7.684 11.547 1.00 0.00 C ATOM 289 C GLY A 22 11.547 8.859 10.626 1.00 0.00 C ATOM 290 O GLY A 22 10.926 9.844 11.026 1.00 0.00 O ATOM 0 H GLY A 22 11.235 6.401 9.994 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.058 7.668 12.335 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.778 7.817 12.032 1.00 0.00 H new ATOM 294 N THR A 23 12.020 8.756 9.388 1.00 0.00 N ATOM 295 CA THR A 23 11.834 9.819 8.408 1.00 0.00 C ATOM 296 C THR A 23 10.354 10.073 8.146 1.00 0.00 C ATOM 297 O THR A 23 9.605 9.154 7.814 1.00 0.00 O ATOM 298 CB THR A 23 12.530 9.482 7.075 1.00 0.00 C ATOM 299 OG1 THR A 23 13.900 9.141 7.310 1.00 0.00 O ATOM 300 CG2 THR A 23 12.452 10.657 6.112 1.00 0.00 C ATOM 0 H THR A 23 12.535 7.947 9.040 1.00 0.00 H new ATOM 0 HA THR A 23 12.285 10.718 8.828 1.00 0.00 H new ATOM 0 HB THR A 23 12.017 8.631 6.627 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.378 9.098 6.455 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.950 10.396 5.178 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.407 10.895 5.912 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.943 11.524 6.555 1.00 0.00 H new ATOM 308 N LYS A 24 9.938 11.325 8.297 1.00 0.00 N ATOM 309 CA LYS A 24 8.547 11.702 8.075 1.00 0.00 C ATOM 310 C LYS A 24 8.453 12.931 7.176 1.00 0.00 C ATOM 311 O LYS A 24 7.417 13.594 7.122 1.00 0.00 O ATOM 312 CB LYS A 24 7.853 11.979 9.410 1.00 0.00 C ATOM 313 CG LYS A 24 8.626 12.924 10.313 1.00 0.00 C ATOM 314 CD LYS A 24 8.217 14.370 10.090 1.00 0.00 C ATOM 315 CE LYS A 24 6.969 14.725 10.885 1.00 0.00 C ATOM 316 NZ LYS A 24 7.242 14.788 12.347 1.00 0.00 N ATOM 0 H LYS A 24 10.545 12.097 8.573 1.00 0.00 H new ATOM 0 HA LYS A 24 8.046 10.871 7.578 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.867 12.401 9.216 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.699 11.035 9.933 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.455 12.654 11.355 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.694 12.814 10.126 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.035 15.030 10.381 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.034 14.538 9.029 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.584 15.687 10.546 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.193 13.985 10.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.489 15.330 12.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.270 13.824 12.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.157 15.254 12.509 1.00 0.00 H new ATOM 330 N ASP A 25 9.539 13.227 6.472 1.00 0.00 N ATOM 331 CA ASP A 25 9.578 14.375 5.573 1.00 0.00 C ATOM 332 C ASP A 25 10.237 14.005 4.247 1.00 0.00 C ATOM 333 O ASP A 25 11.102 13.131 4.195 1.00 0.00 O ATOM 334 CB ASP A 25 10.332 15.535 6.225 1.00 0.00 C ATOM 335 CG ASP A 25 10.456 16.735 5.306 1.00 0.00 C ATOM 336 OD1 ASP A 25 9.491 17.524 5.227 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.517 16.885 4.666 1.00 0.00 O ATOM 0 H ASP A 25 10.404 12.688 6.506 1.00 0.00 H new ATOM 0 HA ASP A 25 8.552 14.685 5.374 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.816 15.832 7.138 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.327 15.200 6.516 1.00 0.00 H new ATOM 342 N ASP A 26 9.821 14.676 3.179 1.00 0.00 N ATOM 343 CA ASP A 26 10.370 14.418 1.853 1.00 0.00 C ATOM 344 C ASP A 26 11.843 14.809 1.789 1.00 0.00 C ATOM 345 O ASP A 26 12.194 15.977 1.956 1.00 0.00 O ATOM 346 CB ASP A 26 9.580 15.186 0.792 1.00 0.00 C ATOM 347 CG ASP A 26 9.956 16.653 0.739 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.047 17.282 1.815 1.00 0.00 O ATOM 349 OD2 ASP A 26 10.160 17.173 -0.378 1.00 0.00 O ATOM 0 H ASP A 26 9.106 15.403 3.205 1.00 0.00 H new ATOM 0 HA ASP A 26 10.287 13.349 1.655 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.754 14.734 -0.184 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.514 15.095 1.000 1.00 0.00 H new ATOM 354 N ASP A 27 12.702 13.824 1.549 1.00 0.00 N ATOM 355 CA ASP A 27 14.137 14.065 1.463 1.00 0.00 C ATOM 356 C ASP A 27 14.645 13.826 0.045 1.00 0.00 C ATOM 357 O ASP A 27 15.182 14.730 -0.594 1.00 0.00 O ATOM 358 CB ASP A 27 14.887 13.162 2.445 1.00 0.00 C ATOM 359 CG ASP A 27 14.800 13.663 3.873 1.00 0.00 C ATOM 360 OD1 ASP A 27 14.816 14.896 4.073 1.00 0.00 O ATOM 361 OD2 ASP A 27 14.714 12.821 4.792 1.00 0.00 O ATOM 0 H ASP A 27 12.429 12.851 1.411 1.00 0.00 H new ATOM 0 HA ASP A 27 14.321 15.107 1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.478 12.153 2.391 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.934 13.098 2.148 1.00 0.00 H new ATOM 366 N GLY A 28 14.472 12.601 -0.443 1.00 0.00 N ATOM 367 CA GLY A 28 14.919 12.265 -1.782 1.00 0.00 C ATOM 368 C GLY A 28 14.433 10.901 -2.230 1.00 0.00 C ATOM 369 O GLY A 28 14.214 10.674 -3.419 1.00 0.00 O ATOM 0 H GLY A 28 14.030 11.835 0.066 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.563 13.022 -2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.008 12.288 -1.815 1.00 0.00 H new ATOM 373 N GLU A 29 14.265 9.991 -1.275 1.00 0.00 N ATOM 374 CA GLU A 29 13.805 8.641 -1.580 1.00 0.00 C ATOM 375 C GLU A 29 12.312 8.635 -1.899 1.00 0.00 C ATOM 376 O GLU A 29 11.510 9.225 -1.176 1.00 0.00 O ATOM 377 CB GLU A 29 14.090 7.704 -0.405 1.00 0.00 C ATOM 378 CG GLU A 29 15.571 7.532 -0.110 1.00 0.00 C ATOM 379 CD GLU A 29 16.131 8.656 0.739 1.00 0.00 C ATOM 380 OE1 GLU A 29 15.777 8.730 1.934 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.923 9.463 0.208 1.00 0.00 O ATOM 0 H GLU A 29 14.440 10.164 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 29 14.348 8.288 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.593 8.089 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.654 6.727 -0.616 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.728 6.582 0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 29 16.121 7.482 -1.050 1.00 0.00 H new ATOM 388 N ARG A 30 11.948 7.963 -2.986 1.00 0.00 N ATOM 389 CA ARG A 30 10.554 7.881 -3.403 1.00 0.00 C ATOM 390 C ARG A 30 9.670 7.406 -2.253 1.00 0.00 C ATOM 391 O ARG A 30 10.131 6.706 -1.351 1.00 0.00 O ATOM 392 CB ARG A 30 10.410 6.933 -4.595 1.00 0.00 C ATOM 393 CG ARG A 30 9.008 6.901 -5.182 1.00 0.00 C ATOM 394 CD ARG A 30 8.682 8.192 -5.916 1.00 0.00 C ATOM 395 NE ARG A 30 7.248 8.341 -6.151 1.00 0.00 N ATOM 396 CZ ARG A 30 6.667 9.500 -6.440 1.00 0.00 C ATOM 397 NH1 ARG A 30 7.393 10.605 -6.531 1.00 0.00 N ATOM 398 NH2 ARG A 30 5.356 9.554 -6.641 1.00 0.00 N ATOM 0 H ARG A 30 12.600 7.467 -3.594 1.00 0.00 H new ATOM 0 HA ARG A 30 10.231 8.879 -3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.114 7.231 -5.372 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.687 5.926 -4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.919 6.059 -5.868 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.282 6.741 -4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.044 9.040 -5.335 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.209 8.210 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 30 6.661 7.509 -6.090 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.401 10.567 -6.379 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.944 11.493 -6.753 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.794 8.705 -6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.910 10.444 -6.863 1.00 0.00 H new ATOM 412 N MET A 31 8.399 7.792 -2.291 1.00 0.00 N ATOM 413 CA MET A 31 7.451 7.406 -1.252 1.00 0.00 C ATOM 414 C MET A 31 6.056 7.211 -1.835 1.00 0.00 C ATOM 415 O MET A 31 5.754 7.698 -2.926 1.00 0.00 O ATOM 416 CB MET A 31 7.412 8.463 -0.148 1.00 0.00 C ATOM 417 CG MET A 31 8.641 8.453 0.748 1.00 0.00 C ATOM 418 SD MET A 31 8.424 9.448 2.236 1.00 0.00 S ATOM 419 CE MET A 31 9.267 10.955 1.761 1.00 0.00 C ATOM 0 H MET A 31 8.002 8.372 -3.030 1.00 0.00 H new ATOM 0 HA MET A 31 7.783 6.459 -0.826 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.313 9.448 -0.603 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.525 8.304 0.465 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.870 7.426 1.033 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.498 8.827 0.187 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.470 11.553 2.649 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.207 10.706 1.268 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.638 11.524 1.077 1.00 0.00 H new ATOM 429 N LEU A 32 5.208 6.496 -1.103 1.00 0.00 N ATOM 430 CA LEU A 32 3.843 6.237 -1.548 1.00 0.00 C ATOM 431 C LEU A 32 2.876 6.243 -0.369 1.00 0.00 C ATOM 432 O LEU A 32 3.124 5.605 0.654 1.00 0.00 O ATOM 433 CB LEU A 32 3.770 4.894 -2.276 1.00 0.00 C ATOM 434 CG LEU A 32 3.498 3.670 -1.401 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.089 2.481 -2.257 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.722 3.330 -0.564 1.00 0.00 C ATOM 0 H LEU A 32 5.442 6.085 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 32 3.553 7.032 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.988 4.956 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.711 4.737 -2.803 1.00 0.00 H new ATOM 0 HG LEU A 32 2.675 3.906 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.900 1.620 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.184 2.727 -2.812 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.890 2.244 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.510 2.456 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.564 3.114 -1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.970 4.175 0.078 1.00 0.00 H new ATOM 448 N ALA A 33 1.771 6.966 -0.520 1.00 0.00 N ATOM 449 CA ALA A 33 0.764 7.051 0.530 1.00 0.00 C ATOM 450 C ALA A 33 -0.290 5.960 0.370 1.00 0.00 C ATOM 451 O ALA A 33 -0.638 5.578 -0.747 1.00 0.00 O ATOM 452 CB ALA A 33 0.109 8.424 0.524 1.00 0.00 C ATOM 0 H ALA A 33 1.551 7.501 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 33 1.262 6.902 1.488 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.641 8.473 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.866 9.189 0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.368 8.595 -0.441 1.00 0.00 H new ATOM 458 N CYS A 34 -0.794 5.461 1.494 1.00 0.00 N ATOM 459 CA CYS A 34 -1.807 4.413 1.479 1.00 0.00 C ATOM 460 C CYS A 34 -3.082 4.899 0.796 1.00 0.00 C ATOM 461 O CYS A 34 -3.760 5.799 1.292 1.00 0.00 O ATOM 462 CB CYS A 34 -2.121 3.958 2.906 1.00 0.00 C ATOM 463 SG CYS A 34 -3.627 2.944 3.049 1.00 0.00 S ATOM 0 H CYS A 34 -0.517 5.766 2.427 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.412 3.568 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.274 3.388 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.226 4.837 3.541 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.664 2.385 4.222 1.00 0.00 H new ATOM 468 N ASP A 35 -3.402 4.296 -0.343 1.00 0.00 N ATOM 469 CA ASP A 35 -4.596 4.665 -1.095 1.00 0.00 C ATOM 470 C ASP A 35 -5.780 4.889 -0.158 1.00 0.00 C ATOM 471 O ASP A 35 -6.605 5.773 -0.385 1.00 0.00 O ATOM 472 CB ASP A 35 -4.937 3.581 -2.118 1.00 0.00 C ATOM 473 CG ASP A 35 -5.877 4.078 -3.198 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.998 4.510 -2.855 1.00 0.00 O ATOM 475 OD2 ASP A 35 -5.494 4.035 -4.385 1.00 0.00 O ATOM 0 H ASP A 35 -2.851 3.549 -0.766 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.390 5.597 -1.621 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.018 3.219 -2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.392 2.733 -1.606 1.00 0.00 H new ATOM 480 N GLY A 36 -5.856 4.081 0.895 1.00 0.00 N ATOM 481 CA GLY A 36 -6.942 4.206 1.849 1.00 0.00 C ATOM 482 C GLY A 36 -6.796 5.425 2.737 1.00 0.00 C ATOM 483 O GLY A 36 -7.468 6.437 2.531 1.00 0.00 O ATOM 0 H GLY A 36 -5.185 3.342 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.889 4.263 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.981 3.311 2.470 1.00 0.00 H new ATOM 487 N CYS A 37 -5.918 5.330 3.729 1.00 0.00 N ATOM 488 CA CYS A 37 -5.687 6.433 4.655 1.00 0.00 C ATOM 489 C CYS A 37 -5.015 7.606 3.946 1.00 0.00 C ATOM 490 O CYS A 37 -5.627 8.654 3.741 1.00 0.00 O ATOM 491 CB CYS A 37 -4.821 5.969 5.828 1.00 0.00 C ATOM 492 SG CYS A 37 -5.238 4.308 6.448 1.00 0.00 S ATOM 0 H CYS A 37 -5.354 4.500 3.913 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.654 6.765 5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.775 5.978 5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.919 6.685 6.644 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.188 3.544 6.384 1.00 0.00 H new ATOM 497 N GLY A 38 -3.752 7.421 3.573 1.00 0.00 N ATOM 498 CA GLY A 38 -3.019 8.472 2.892 1.00 0.00 C ATOM 499 C GLY A 38 -1.733 8.838 3.606 1.00 0.00 C ATOM 500 O GLY A 38 -1.469 10.013 3.862 1.00 0.00 O ATOM 0 H GLY A 38 -3.224 6.563 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.788 8.150 1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.650 9.357 2.810 1.00 0.00 H new ATOM 504 N VAL A 39 -0.930 7.829 3.930 1.00 0.00 N ATOM 505 CA VAL A 39 0.336 8.051 4.619 1.00 0.00 C ATOM 506 C VAL A 39 1.511 7.563 3.780 1.00 0.00 C ATOM 507 O VAL A 39 1.682 6.362 3.571 1.00 0.00 O ATOM 508 CB VAL A 39 0.363 7.338 5.985 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.698 7.565 6.679 1.00 0.00 C ATOM 510 CG2 VAL A 39 -0.789 7.814 6.857 1.00 0.00 C ATOM 0 H VAL A 39 -1.134 6.850 3.726 1.00 0.00 H new ATOM 0 HA VAL A 39 0.428 9.126 4.776 1.00 0.00 H new ATOM 0 HB VAL A 39 0.244 6.267 5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.699 7.054 7.642 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.502 7.171 6.058 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.850 8.633 6.835 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.755 7.300 7.818 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.704 8.889 7.017 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.735 7.594 6.362 1.00 0.00 H new ATOM 520 N TRP A 40 2.320 8.503 3.303 1.00 0.00 N ATOM 521 CA TRP A 40 3.481 8.169 2.486 1.00 0.00 C ATOM 522 C TRP A 40 4.472 7.317 3.272 1.00 0.00 C ATOM 523 O TRP A 40 4.545 7.403 4.498 1.00 0.00 O ATOM 524 CB TRP A 40 4.166 9.444 1.991 1.00 0.00 C ATOM 525 CG TRP A 40 3.230 10.393 1.306 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.425 11.323 1.901 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.000 10.504 -0.102 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.710 12.005 0.947 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.045 11.522 -0.290 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.510 9.844 -1.224 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.590 11.892 -1.553 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.058 10.212 -2.476 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.107 11.228 -2.633 1.00 0.00 C ATOM 0 H TRP A 40 2.193 9.502 3.468 1.00 0.00 H new ATOM 0 HA TRP A 40 3.136 7.593 1.627 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.631 9.950 2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.967 9.174 1.302 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.360 11.496 2.965 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.038 12.750 1.130 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.245 9.060 -1.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.856 12.674 -1.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 3.445 9.708 -3.349 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.775 11.493 -3.626 1.00 0.00 H new ATOM 544 N HIS A 41 5.234 6.494 2.558 1.00 0.00 N ATOM 545 CA HIS A 41 6.222 5.627 3.189 1.00 0.00 C ATOM 546 C HIS A 41 7.367 5.319 2.229 1.00 0.00 C ATOM 547 O HIS A 41 7.161 5.187 1.023 1.00 0.00 O ATOM 548 CB HIS A 41 5.567 4.326 3.654 1.00 0.00 C ATOM 549 CG HIS A 41 5.036 4.389 5.053 1.00 0.00 C ATOM 550 ND1 HIS A 41 5.775 4.015 6.156 1.00 0.00 N ATOM 551 CD2 HIS A 41 3.833 4.788 5.526 1.00 0.00 C ATOM 552 CE1 HIS A 41 5.048 4.179 7.247 1.00 0.00 C ATOM 553 NE2 HIS A 41 3.865 4.647 6.892 1.00 0.00 N ATOM 0 H HIS A 41 5.186 6.410 1.543 1.00 0.00 H new ATOM 0 HA HIS A 41 6.628 6.150 4.055 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.751 4.077 2.975 1.00 0.00 H new ATOM 0 HB3 HIS A 41 6.295 3.518 3.587 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.002 5.150 4.939 1.00 0.00 H new ATOM 0 HE1 HIS A 41 5.367 3.967 8.257 1.00 0.00 H new ATOM 0 HE2 HIS A 41 3.099 4.868 7.529 1.00 0.00 H new ATOM 562 N HIS A 42 8.575 5.206 2.773 1.00 0.00 N ATOM 563 CA HIS A 42 9.753 4.914 1.965 1.00 0.00 C ATOM 564 C HIS A 42 9.563 3.624 1.173 1.00 0.00 C ATOM 565 O HIS A 42 9.592 2.528 1.734 1.00 0.00 O ATOM 566 CB HIS A 42 10.993 4.802 2.853 1.00 0.00 C ATOM 567 CG HIS A 42 11.647 6.119 3.137 1.00 0.00 C ATOM 568 ND1 HIS A 42 12.305 6.394 4.317 1.00 0.00 N ATOM 569 CD2 HIS A 42 11.743 7.240 2.384 1.00 0.00 C ATOM 570 CE1 HIS A 42 12.776 7.627 4.279 1.00 0.00 C ATOM 571 NE2 HIS A 42 12.449 8.163 3.117 1.00 0.00 N ATOM 0 H HIS A 42 8.763 5.312 3.770 1.00 0.00 H new ATOM 0 HA HIS A 42 9.892 5.735 1.262 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.713 4.334 3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.716 4.143 2.372 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.340 7.382 1.392 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.334 8.114 5.065 1.00 0.00 H new ATOM 0 HE2 HIS A 42 12.683 9.108 2.813 1.00 0.00 H new ATOM 579 N THR A 43 9.366 3.761 -0.135 1.00 0.00 N ATOM 580 CA THR A 43 9.168 2.607 -1.003 1.00 0.00 C ATOM 581 C THR A 43 10.093 1.460 -0.613 1.00 0.00 C ATOM 582 O THR A 43 9.699 0.294 -0.644 1.00 0.00 O ATOM 583 CB THR A 43 9.412 2.968 -2.481 1.00 0.00 C ATOM 584 OG1 THR A 43 10.683 3.611 -2.625 1.00 0.00 O ATOM 585 CG2 THR A 43 8.314 3.882 -3.003 1.00 0.00 C ATOM 0 H THR A 43 9.339 4.660 -0.616 1.00 0.00 H new ATOM 0 HA THR A 43 8.132 2.292 -0.879 1.00 0.00 H new ATOM 0 HB THR A 43 9.403 2.047 -3.063 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.831 3.836 -3.567 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.508 4.123 -4.048 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.351 3.378 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.295 4.800 -2.416 1.00 0.00 H new ATOM 593 N ARG A 44 11.324 1.798 -0.244 1.00 0.00 N ATOM 594 CA ARG A 44 12.306 0.795 0.153 1.00 0.00 C ATOM 595 C ARG A 44 11.928 0.164 1.490 1.00 0.00 C ATOM 596 O ARG A 44 11.738 -1.049 1.584 1.00 0.00 O ATOM 597 CB ARG A 44 13.698 1.423 0.248 1.00 0.00 C ATOM 598 CG ARG A 44 14.737 0.506 0.872 1.00 0.00 C ATOM 599 CD ARG A 44 15.407 -0.370 -0.174 1.00 0.00 C ATOM 600 NE ARG A 44 16.545 -1.104 0.373 1.00 0.00 N ATOM 601 CZ ARG A 44 16.425 -2.218 1.087 1.00 0.00 C ATOM 602 NH1 ARG A 44 15.226 -2.724 1.337 1.00 0.00 N ATOM 603 NH2 ARG A 44 17.508 -2.829 1.551 1.00 0.00 N ATOM 0 H ARG A 44 11.666 2.759 -0.212 1.00 0.00 H new ATOM 0 HA ARG A 44 12.319 0.014 -0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.029 1.706 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.635 2.339 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 44 15.491 1.104 1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.263 -0.123 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.680 -1.076 -0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.742 0.250 -1.006 1.00 0.00 H new ATOM 0 HE ARG A 44 17.482 -0.742 0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.391 -2.258 0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.138 -3.579 1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.433 -2.443 1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.416 -3.684 2.099 1.00 0.00 H new ATOM 617 N CYS A 45 11.821 0.995 2.521 1.00 0.00 N ATOM 618 CA CYS A 45 11.468 0.520 3.853 1.00 0.00 C ATOM 619 C CYS A 45 10.296 -0.456 3.789 1.00 0.00 C ATOM 620 O CYS A 45 10.360 -1.555 4.340 1.00 0.00 O ATOM 621 CB CYS A 45 11.115 1.699 4.762 1.00 0.00 C ATOM 622 SG CYS A 45 12.561 2.576 5.438 1.00 0.00 S ATOM 0 H CYS A 45 11.974 2.002 2.459 1.00 0.00 H new ATOM 0 HA CYS A 45 12.331 -0.002 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.504 2.406 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.504 1.336 5.589 1.00 0.00 H new ATOM 0 HG CYS A 45 12.182 3.710 5.947 1.00 0.00 H new ATOM 627 N ILE A 46 9.228 -0.046 3.114 1.00 0.00 N ATOM 628 CA ILE A 46 8.043 -0.883 2.977 1.00 0.00 C ATOM 629 C ILE A 46 8.385 -2.215 2.317 1.00 0.00 C ATOM 630 O ILE A 46 7.695 -3.214 2.517 1.00 0.00 O ATOM 631 CB ILE A 46 6.949 -0.180 2.152 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.444 0.086 0.729 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.531 1.118 2.825 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.328 0.238 -0.281 1.00 0.00 C ATOM 0 H ILE A 46 9.159 0.861 2.653 1.00 0.00 H new ATOM 0 HA ILE A 46 7.667 -1.064 3.984 1.00 0.00 H new ATOM 0 HB ILE A 46 6.079 -0.834 2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.050 0.992 0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.094 -0.733 0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.757 1.603 2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.142 0.903 3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.394 1.779 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.753 0.424 -1.267 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.735 -0.676 -0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.691 1.075 0.004 1.00 0.00 H new ATOM 646 N GLY A 47 9.457 -2.222 1.530 1.00 0.00 N ATOM 647 CA GLY A 47 9.873 -3.437 0.854 1.00 0.00 C ATOM 648 C GLY A 47 9.682 -3.359 -0.648 1.00 0.00 C ATOM 649 O GLY A 47 9.173 -4.295 -1.265 1.00 0.00 O ATOM 0 H GLY A 47 10.044 -1.408 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.923 -3.630 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.305 -4.280 1.246 1.00 0.00 H new ATOM 653 N ILE A 48 10.088 -2.240 -1.237 1.00 0.00 N ATOM 654 CA ILE A 48 9.958 -2.044 -2.676 1.00 0.00 C ATOM 655 C ILE A 48 11.138 -1.253 -3.231 1.00 0.00 C ATOM 656 O ILE A 48 11.284 -0.062 -2.957 1.00 0.00 O ATOM 657 CB ILE A 48 8.651 -1.310 -3.028 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.450 -2.234 -2.820 1.00 0.00 C ATOM 659 CG2 ILE A 48 8.697 -0.805 -4.463 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.215 -1.801 -3.580 1.00 0.00 C ATOM 0 H ILE A 48 10.510 -1.455 -0.741 1.00 0.00 H new ATOM 0 HA ILE A 48 9.942 -3.035 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 48 8.543 -0.451 -2.365 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.721 -3.244 -3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.215 -2.278 -1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.766 -0.288 -4.697 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.534 -0.116 -4.580 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.824 -1.648 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.404 -2.502 -3.385 1.00 0.00 H new ATOM 0 HD12 ILE A 48 5.919 -0.804 -3.255 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.432 -1.785 -4.648 1.00 0.00 H new ATOM 672 N ASN A 49 11.976 -1.923 -4.016 1.00 0.00 N ATOM 673 CA ASN A 49 13.142 -1.283 -4.612 1.00 0.00 C ATOM 674 C ASN A 49 12.806 -0.710 -5.986 1.00 0.00 C ATOM 675 O ASN A 49 11.786 -1.055 -6.580 1.00 0.00 O ATOM 676 CB ASN A 49 14.294 -2.283 -4.732 1.00 0.00 C ATOM 677 CG ASN A 49 14.663 -2.902 -3.398 1.00 0.00 C ATOM 678 OD1 ASN A 49 14.125 -2.526 -2.356 1.00 0.00 O ATOM 679 ND2 ASN A 49 15.587 -3.856 -3.424 1.00 0.00 N ATOM 0 H ASN A 49 11.869 -2.909 -4.254 1.00 0.00 H new ATOM 0 HA ASN A 49 13.447 -0.464 -3.961 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.016 -3.072 -5.431 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.166 -1.780 -5.150 1.00 0.00 H new ATOM 0 HD21 ASN A 49 15.877 -4.309 -2.557 1.00 0.00 H new ATOM 0 HD22 ASN A 49 16.006 -4.136 -4.311 1.00 0.00 H new ATOM 686 N ASN A 50 13.672 0.166 -6.484 1.00 0.00 N ATOM 687 CA ASN A 50 13.468 0.787 -7.788 1.00 0.00 C ATOM 688 C ASN A 50 13.059 -0.253 -8.827 1.00 0.00 C ATOM 689 O ASN A 50 12.124 -0.041 -9.598 1.00 0.00 O ATOM 690 CB ASN A 50 14.741 1.503 -8.240 1.00 0.00 C ATOM 691 CG ASN A 50 14.982 2.792 -7.477 1.00 0.00 C ATOM 692 OD1 ASN A 50 14.215 3.748 -7.593 1.00 0.00 O ATOM 693 ND2 ASN A 50 16.052 2.822 -6.690 1.00 0.00 N ATOM 0 H ASN A 50 14.522 0.462 -6.004 1.00 0.00 H new ATOM 0 HA ASN A 50 12.664 1.517 -7.694 1.00 0.00 H new ATOM 0 HB2 ASN A 50 15.595 0.839 -8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 50 14.672 1.722 -9.306 1.00 0.00 H new ATOM 0 HD21 ASN A 50 16.265 3.661 -6.151 1.00 0.00 H new ATOM 0 HD22 ASN A 50 16.660 2.006 -6.625 1.00 0.00 H new ATOM 700 N ALA A 51 13.767 -1.378 -8.841 1.00 0.00 N ATOM 701 CA ALA A 51 13.477 -2.451 -9.783 1.00 0.00 C ATOM 702 C ALA A 51 11.974 -2.642 -9.952 1.00 0.00 C ATOM 703 O ALA A 51 11.471 -2.721 -11.072 1.00 0.00 O ATOM 704 CB ALA A 51 14.127 -3.748 -9.322 1.00 0.00 C ATOM 0 H ALA A 51 14.545 -1.569 -8.210 1.00 0.00 H new ATOM 0 HA ALA A 51 13.893 -2.173 -10.751 1.00 0.00 H new ATOM 0 HB1 ALA A 51 13.902 -4.541 -10.035 1.00 0.00 H new ATOM 0 HB2 ALA A 51 15.207 -3.612 -9.259 1.00 0.00 H new ATOM 0 HB3 ALA A 51 13.738 -4.021 -8.341 1.00 0.00 H new ATOM 710 N ASP A 52 11.262 -2.716 -8.832 1.00 0.00 N ATOM 711 CA ASP A 52 9.816 -2.898 -8.857 1.00 0.00 C ATOM 712 C ASP A 52 9.100 -1.552 -8.904 1.00 0.00 C ATOM 713 O ASP A 52 9.546 -0.578 -8.298 1.00 0.00 O ATOM 714 CB ASP A 52 9.359 -3.689 -7.630 1.00 0.00 C ATOM 715 CG ASP A 52 9.924 -5.096 -7.605 1.00 0.00 C ATOM 716 OD1 ASP A 52 10.149 -5.665 -8.694 1.00 0.00 O ATOM 717 OD2 ASP A 52 10.143 -5.627 -6.496 1.00 0.00 O ATOM 0 H ASP A 52 11.663 -2.653 -7.896 1.00 0.00 H new ATOM 0 HA ASP A 52 9.560 -3.457 -9.757 1.00 0.00 H new ATOM 0 HB2 ASP A 52 9.665 -3.162 -6.727 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.270 -3.737 -7.617 1.00 0.00 H new ATOM 722 N ALA A 53 7.988 -1.504 -9.631 1.00 0.00 N ATOM 723 CA ALA A 53 7.210 -0.278 -9.757 1.00 0.00 C ATOM 724 C ALA A 53 6.236 -0.123 -8.593 1.00 0.00 C ATOM 725 O ALA A 53 6.059 -1.042 -7.792 1.00 0.00 O ATOM 726 CB ALA A 53 6.460 -0.262 -11.081 1.00 0.00 C ATOM 0 H ALA A 53 7.606 -2.300 -10.141 1.00 0.00 H new ATOM 0 HA ALA A 53 7.901 0.565 -9.733 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.883 0.659 -11.161 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.173 -0.317 -11.904 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.786 -1.117 -11.128 1.00 0.00 H new ATOM 732 N LEU A 54 5.608 1.044 -8.505 1.00 0.00 N ATOM 733 CA LEU A 54 4.651 1.320 -7.439 1.00 0.00 C ATOM 734 C LEU A 54 3.298 0.686 -7.744 1.00 0.00 C ATOM 735 O LEU A 54 2.739 0.849 -8.829 1.00 0.00 O ATOM 736 CB LEU A 54 4.490 2.829 -7.249 1.00 0.00 C ATOM 737 CG LEU A 54 5.693 3.563 -6.656 1.00 0.00 C ATOM 738 CD1 LEU A 54 5.745 4.997 -7.160 1.00 0.00 C ATOM 739 CD2 LEU A 54 5.640 3.533 -5.135 1.00 0.00 C ATOM 0 H LEU A 54 5.744 1.815 -9.159 1.00 0.00 H new ATOM 0 HA LEU A 54 5.036 0.884 -6.517 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.259 3.274 -8.217 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.629 3.004 -6.604 1.00 0.00 H new ATOM 0 HG LEU A 54 6.600 3.052 -6.979 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.608 5.504 -6.727 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.831 4.998 -8.247 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.834 5.519 -6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.504 4.060 -4.730 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.726 4.018 -4.793 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.652 2.499 -4.791 1.00 0.00 H new ATOM 751 N PRO A 55 2.755 -0.052 -6.764 1.00 0.00 N ATOM 752 CA PRO A 55 1.459 -0.722 -6.903 1.00 0.00 C ATOM 753 C PRO A 55 0.297 0.265 -6.937 1.00 0.00 C ATOM 754 O PRO A 55 0.125 1.068 -6.019 1.00 0.00 O ATOM 755 CB PRO A 55 1.378 -1.600 -5.652 1.00 0.00 C ATOM 756 CG PRO A 55 2.253 -0.922 -4.655 1.00 0.00 C ATOM 757 CD PRO A 55 3.365 -0.288 -5.444 1.00 0.00 C ATOM 0 HA PRO A 55 1.386 -1.279 -7.837 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.353 -1.679 -5.290 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.723 -2.613 -5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.696 -0.172 -4.093 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.646 -1.636 -3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.704 0.641 -4.986 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.233 -0.944 -5.514 1.00 0.00 H new ATOM 765 N SER A 56 -0.499 0.199 -7.999 1.00 0.00 N ATOM 766 CA SER A 56 -1.643 1.089 -8.154 1.00 0.00 C ATOM 767 C SER A 56 -2.317 1.347 -6.809 1.00 0.00 C ATOM 768 O SER A 56 -2.723 2.469 -6.510 1.00 0.00 O ATOM 769 CB SER A 56 -2.652 0.492 -9.137 1.00 0.00 C ATOM 770 OG SER A 56 -3.590 1.466 -9.560 1.00 0.00 O ATOM 0 H SER A 56 -0.372 -0.462 -8.765 1.00 0.00 H new ATOM 0 HA SER A 56 -1.282 2.039 -8.548 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.126 0.089 -10.003 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.175 -0.340 -8.666 1.00 0.00 H new ATOM 0 HG SER A 56 -4.223 1.060 -10.189 1.00 0.00 H new ATOM 776 N LYS A 57 -2.432 0.298 -6.002 1.00 0.00 N ATOM 777 CA LYS A 57 -3.054 0.407 -4.688 1.00 0.00 C ATOM 778 C LYS A 57 -2.151 -0.178 -3.608 1.00 0.00 C ATOM 779 O LYS A 57 -1.504 -1.205 -3.814 1.00 0.00 O ATOM 780 CB LYS A 57 -4.407 -0.309 -4.681 1.00 0.00 C ATOM 781 CG LYS A 57 -5.517 0.480 -5.353 1.00 0.00 C ATOM 782 CD LYS A 57 -6.711 -0.402 -5.677 1.00 0.00 C ATOM 783 CE LYS A 57 -7.603 -0.602 -4.462 1.00 0.00 C ATOM 784 NZ LYS A 57 -8.487 0.573 -4.224 1.00 0.00 N ATOM 0 H LYS A 57 -2.102 -0.639 -6.235 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.208 1.464 -4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.302 -1.271 -5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.693 -0.517 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.832 1.295 -4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.139 0.933 -6.269 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.289 0.049 -6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.362 -1.370 -6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.214 -1.494 -4.603 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.984 -0.775 -3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.079 0.398 -3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.904 1.419 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.096 0.723 -5.054 1.00 0.00 H new ATOM 798 N PHE A 58 -2.113 0.480 -2.454 1.00 0.00 N ATOM 799 CA PHE A 58 -1.290 0.024 -1.340 1.00 0.00 C ATOM 800 C PHE A 58 -2.027 0.191 -0.015 1.00 0.00 C ATOM 801 O PHE A 58 -2.377 1.305 0.378 1.00 0.00 O ATOM 802 CB PHE A 58 0.030 0.798 -1.304 1.00 0.00 C ATOM 803 CG PHE A 58 0.831 0.559 -0.056 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.517 -0.631 0.126 1.00 0.00 C ATOM 805 CD2 PHE A 58 0.897 1.525 0.935 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.254 -0.853 1.274 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.633 1.309 2.086 1.00 0.00 C ATOM 808 CZ PHE A 58 2.313 0.118 2.254 1.00 0.00 C ATOM 0 H PHE A 58 -2.643 1.331 -2.266 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.079 -1.035 -1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.630 0.518 -2.170 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -0.180 1.864 -1.393 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.475 -1.394 -0.638 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.368 2.458 0.807 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.783 -1.785 1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.676 2.070 2.852 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.890 -0.053 3.151 1.00 0.00 H new ATOM 818 N LEU A 59 -2.259 -0.923 0.671 1.00 0.00 N ATOM 819 CA LEU A 59 -2.955 -0.902 1.952 1.00 0.00 C ATOM 820 C LEU A 59 -1.974 -1.075 3.108 1.00 0.00 C ATOM 821 O LEU A 59 -1.233 -2.057 3.165 1.00 0.00 O ATOM 822 CB LEU A 59 -4.014 -2.004 1.998 1.00 0.00 C ATOM 823 CG LEU A 59 -5.113 -1.924 0.938 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.973 -0.687 1.153 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.508 -1.919 -0.458 1.00 0.00 C ATOM 0 H LEU A 59 -1.975 -1.852 0.361 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.443 0.067 2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.512 -2.967 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -4.484 -1.988 2.981 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.748 -2.804 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.750 -0.647 0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.435 -0.732 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.351 0.205 1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.305 -1.862 -1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.849 -1.057 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.936 -2.834 -0.610 1.00 0.00 H new ATOM 837 N CYS A 60 -1.976 -0.116 4.027 1.00 0.00 N ATOM 838 CA CYS A 60 -1.088 -0.162 5.183 1.00 0.00 C ATOM 839 C CYS A 60 -1.398 -1.372 6.059 1.00 0.00 C ATOM 840 O CYS A 60 -2.495 -1.928 6.003 1.00 0.00 O ATOM 841 CB CYS A 60 -1.218 1.122 6.004 1.00 0.00 C ATOM 842 SG CYS A 60 -2.889 1.414 6.669 1.00 0.00 S ATOM 0 H CYS A 60 -2.583 0.703 3.994 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.064 -0.251 4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.511 1.084 6.832 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.934 1.970 5.380 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.874 2.464 7.436 1.00 0.00 H new ATOM 847 N PHE A 61 -0.424 -1.775 6.868 1.00 0.00 N ATOM 848 CA PHE A 61 -0.591 -2.920 7.756 1.00 0.00 C ATOM 849 C PHE A 61 -2.000 -2.951 8.342 1.00 0.00 C ATOM 850 O PHE A 61 -2.755 -3.898 8.120 1.00 0.00 O ATOM 851 CB PHE A 61 0.442 -2.873 8.883 1.00 0.00 C ATOM 852 CG PHE A 61 1.728 -3.572 8.547 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.523 -3.125 7.504 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.142 -4.677 9.273 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.708 -3.765 7.192 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.325 -5.322 8.966 1.00 0.00 C ATOM 857 CZ PHE A 61 4.108 -4.866 7.924 1.00 0.00 C ATOM 0 H PHE A 61 0.490 -1.326 6.927 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.439 -3.828 7.172 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.656 -1.832 9.126 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.014 -3.327 9.777 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.213 -2.266 6.928 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.533 -5.039 10.088 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.320 -3.405 6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.637 -6.182 9.540 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.032 -5.370 7.682 1.00 0.00 H new ATOM 867 N ARG A 62 -2.345 -1.911 9.093 1.00 0.00 N ATOM 868 CA ARG A 62 -3.661 -1.819 9.713 1.00 0.00 C ATOM 869 C ARG A 62 -4.763 -2.089 8.693 1.00 0.00 C ATOM 870 O ARG A 62 -5.620 -2.949 8.901 1.00 0.00 O ATOM 871 CB ARG A 62 -3.859 -0.438 10.339 1.00 0.00 C ATOM 872 CG ARG A 62 -2.802 -0.080 11.372 1.00 0.00 C ATOM 873 CD ARG A 62 -3.100 1.255 12.035 1.00 0.00 C ATOM 874 NE ARG A 62 -4.388 1.249 12.725 1.00 0.00 N ATOM 875 CZ ARG A 62 -5.544 1.505 12.125 1.00 0.00 C ATOM 876 NH1 ARG A 62 -5.575 1.787 10.829 1.00 0.00 N ATOM 877 NH2 ARG A 62 -6.674 1.480 12.820 1.00 0.00 N ATOM 0 H ARG A 62 -1.731 -1.120 9.287 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.719 -2.576 10.495 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.853 0.314 9.550 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.842 -0.399 10.809 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.754 -0.861 12.131 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.823 -0.039 10.894 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.309 1.491 12.747 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.096 2.043 11.282 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.399 1.036 13.723 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.709 1.808 10.291 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.465 1.983 10.371 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.655 1.264 13.817 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.562 1.677 12.358 1.00 0.00 H new ATOM 891 N CYS A 63 -4.735 -1.350 7.590 1.00 0.00 N ATOM 892 CA CYS A 63 -5.731 -1.507 6.537 1.00 0.00 C ATOM 893 C CYS A 63 -5.811 -2.960 6.077 1.00 0.00 C ATOM 894 O CYS A 63 -6.852 -3.605 6.205 1.00 0.00 O ATOM 895 CB CYS A 63 -5.395 -0.603 5.349 1.00 0.00 C ATOM 896 SG CYS A 63 -6.132 1.060 5.449 1.00 0.00 S ATOM 0 H CYS A 63 -4.032 -0.635 7.402 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.701 -1.218 6.942 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.312 -0.505 5.276 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.734 -1.085 4.432 1.00 0.00 H new ATOM 0 HG CYS A 63 -5.280 1.880 5.989 1.00 0.00 H new ATOM 901 N ILE A 64 -4.705 -3.468 5.544 1.00 0.00 N ATOM 902 CA ILE A 64 -4.650 -4.844 5.067 1.00 0.00 C ATOM 903 C ILE A 64 -5.519 -5.758 5.924 1.00 0.00 C ATOM 904 O ILE A 64 -6.126 -6.703 5.422 1.00 0.00 O ATOM 905 CB ILE A 64 -3.207 -5.382 5.064 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.331 -4.546 4.128 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.188 -6.846 4.650 1.00 0.00 C ATOM 908 CD1 ILE A 64 -0.850 -4.804 4.297 1.00 0.00 C ATOM 0 H ILE A 64 -3.835 -2.947 5.432 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.029 -4.839 4.045 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.804 -5.306 6.074 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.613 -4.755 3.096 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.530 -3.489 4.305 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.161 -7.212 4.653 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.783 -7.430 5.352 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.606 -6.946 3.648 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.290 -4.178 3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.554 -4.567 5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.638 -5.853 4.092 1.00 0.00 H new ATOM 920 N GLU A 65 -5.575 -5.468 7.220 1.00 0.00 N ATOM 921 CA GLU A 65 -6.371 -6.264 8.147 1.00 0.00 C ATOM 922 C GLU A 65 -7.813 -5.768 8.190 1.00 0.00 C ATOM 923 O GLU A 65 -8.756 -6.558 8.122 1.00 0.00 O ATOM 924 CB GLU A 65 -5.761 -6.215 9.550 1.00 0.00 C ATOM 925 CG GLU A 65 -4.475 -7.013 9.683 1.00 0.00 C ATOM 926 CD GLU A 65 -3.662 -6.611 10.898 1.00 0.00 C ATOM 927 OE1 GLU A 65 -4.267 -6.360 11.961 1.00 0.00 O ATOM 928 OE2 GLU A 65 -2.420 -6.548 10.785 1.00 0.00 O ATOM 0 H GLU A 65 -5.079 -4.688 7.652 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.370 -7.295 7.794 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.563 -5.176 9.815 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.489 -6.594 10.267 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.715 -8.074 9.746 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.872 -6.876 8.785 1.00 0.00 H new ATOM 935 N LEU A 66 -7.978 -4.455 8.303 1.00 0.00 N ATOM 936 CA LEU A 66 -9.305 -3.852 8.356 1.00 0.00 C ATOM 937 C LEU A 66 -10.154 -4.299 7.170 1.00 0.00 C ATOM 938 O LEU A 66 -11.325 -4.643 7.327 1.00 0.00 O ATOM 939 CB LEU A 66 -9.193 -2.326 8.371 1.00 0.00 C ATOM 940 CG LEU A 66 -8.677 -1.704 9.669 1.00 0.00 C ATOM 941 CD1 LEU A 66 -8.381 -0.225 9.471 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.683 -1.903 10.793 1.00 0.00 C ATOM 0 H LEU A 66 -7.209 -3.787 8.360 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.792 -4.184 9.273 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.533 -2.022 7.558 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -10.176 -1.907 8.157 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.750 -2.205 9.946 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.015 0.201 10.405 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.623 -0.106 8.696 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.292 0.291 9.169 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.299 -1.454 11.709 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.627 -1.429 10.525 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.845 -2.969 10.952 1.00 0.00 H new ATOM 954 N SER A 67 -9.554 -4.294 5.984 1.00 0.00 N ATOM 955 CA SER A 67 -10.255 -4.697 4.771 1.00 0.00 C ATOM 956 C SER A 67 -11.170 -5.887 5.043 1.00 0.00 C ATOM 957 O SER A 67 -10.859 -6.750 5.863 1.00 0.00 O ATOM 958 CB SER A 67 -9.252 -5.051 3.671 1.00 0.00 C ATOM 959 OG SER A 67 -9.915 -5.361 2.457 1.00 0.00 O ATOM 0 H SER A 67 -8.584 -4.015 5.837 1.00 0.00 H new ATOM 0 HA SER A 67 -10.867 -3.859 4.438 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.570 -4.215 3.514 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.647 -5.901 3.986 1.00 0.00 H new ATOM 0 HG SER A 67 -9.252 -5.582 1.770 1.00 0.00 H new