USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 358 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 53 GLN : amide:sc= -2.38! C(o=-2.2!,f=-3.3!) USER MOD Set 1.2: A 54 THR OG1 : rot 95:sc= 0.225 USER MOD Single : A 28 GLN : amide:sc= -8.71! C(o=-8.7!,f=-9.6!) USER MOD Single : A 37 TYR OH : rot 110:sc= -1.99! USER MOD Single : A 39 ASN : amide:sc= -7.09! C(o=-7.1!,f=-10!) USER MOD Single : A 40 LYS NZ :NH3+ -119:sc= 0.0209 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -17:sc= -0.548! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot -21:sc= -0.65! USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot -120:sc= -4.35! USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N LEU A 18 -2.250 15.556 7.395 1.00 0.00 N ATOM 240 CA LEU A 18 -3.627 15.124 7.564 1.00 0.00 C ATOM 241 C LEU A 18 -3.690 13.597 7.489 1.00 0.00 C ATOM 242 O LEU A 18 -2.750 12.913 7.891 1.00 0.00 O ATOM 243 CB LEU A 18 -4.538 15.828 6.556 1.00 0.00 C ATOM 244 CG LEU A 18 -5.866 16.354 7.105 1.00 0.00 C ATOM 245 CD1 LEU A 18 -6.551 15.305 7.982 1.00 0.00 C ATOM 246 CD2 LEU A 18 -5.667 17.678 7.845 1.00 0.00 C ATOM 0 HA LEU A 18 -3.998 15.411 8.548 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.990 16.665 6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.753 15.134 5.744 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.529 16.552 6.263 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.492 15.705 8.359 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.747 14.410 7.392 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.902 15.052 8.821 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.626 18.030 8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.979 17.530 8.677 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.254 18.419 7.160 1.00 0.00 H new ATOM 257 N CYS A 19 -4.808 13.108 6.972 1.00 0.00 N ATOM 258 CA CYS A 19 -5.006 11.675 6.839 1.00 0.00 C ATOM 259 C CYS A 19 -4.812 11.297 5.369 1.00 0.00 C ATOM 260 O CYS A 19 -5.312 10.268 4.917 1.00 0.00 O ATOM 261 CB CYS A 19 -6.377 11.242 7.363 1.00 0.00 C ATOM 262 SG CYS A 19 -6.328 10.016 8.720 1.00 0.00 S ATOM 0 H CYS A 19 -5.586 13.679 6.640 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.273 11.147 7.449 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.913 12.125 7.710 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.951 10.825 6.536 1.00 0.00 H new ATOM 266 N GLY A 20 -4.084 12.150 4.664 1.00 0.00 N ATOM 267 CA GLY A 20 -3.816 11.919 3.254 1.00 0.00 C ATOM 268 C GLY A 20 -2.351 11.546 3.027 1.00 0.00 C ATOM 269 O GLY A 20 -1.957 10.400 3.243 1.00 0.00 O ATOM 0 H GLY A 20 -3.671 13.002 5.042 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.459 11.121 2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.059 12.815 2.683 1.00 0.00 H new ATOM 273 N ALA A 21 -1.581 12.534 2.597 1.00 0.00 N ATOM 274 CA ALA A 21 -0.167 12.324 2.338 1.00 0.00 C ATOM 275 C ALA A 21 0.468 11.623 3.541 1.00 0.00 C ATOM 276 O ALA A 21 1.588 11.123 3.452 1.00 0.00 O ATOM 277 CB ALA A 21 0.500 13.666 2.026 1.00 0.00 C ATOM 0 H ALA A 21 -1.910 13.483 2.421 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.027 11.681 1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.561 13.509 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.032 14.109 1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.383 14.337 2.877 1.00 0.00 H new ATOM 283 N GLU A 22 -0.275 11.611 4.638 1.00 0.00 N ATOM 284 CA GLU A 22 0.201 10.979 5.857 1.00 0.00 C ATOM 285 C GLU A 22 0.586 9.523 5.586 1.00 0.00 C ATOM 286 O GLU A 22 1.767 9.200 5.478 1.00 0.00 O ATOM 287 CB GLU A 22 -0.846 11.072 6.968 1.00 0.00 C ATOM 288 CG GLU A 22 -0.231 11.616 8.259 1.00 0.00 C ATOM 289 CD GLU A 22 0.842 10.665 8.797 1.00 0.00 C ATOM 290 OE1 GLU A 22 0.448 9.671 9.442 1.00 0.00 O ATOM 291 OE2 GLU A 22 2.032 10.956 8.549 1.00 0.00 O ATOM 0 H GLU A 22 -1.203 12.029 4.708 1.00 0.00 H new ATOM 0 HA GLU A 22 1.090 11.512 6.195 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.663 11.720 6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.274 10.087 7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.207 12.597 8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.011 11.752 9.009 1.00 0.00 H new ATOM 296 N LEU A 23 -0.435 8.685 5.484 1.00 0.00 N ATOM 297 CA LEU A 23 -0.219 7.271 5.227 1.00 0.00 C ATOM 298 C LEU A 23 0.847 7.111 4.142 1.00 0.00 C ATOM 299 O LEU A 23 1.500 6.072 4.056 1.00 0.00 O ATOM 300 CB LEU A 23 -1.543 6.578 4.897 1.00 0.00 C ATOM 301 CG LEU A 23 -2.045 5.565 5.927 1.00 0.00 C ATOM 302 CD1 LEU A 23 -1.410 4.192 5.701 1.00 0.00 C ATOM 303 CD2 LEU A 23 -1.818 6.074 7.352 1.00 0.00 C ATOM 0 H LEU A 23 -1.414 8.958 5.575 1.00 0.00 H new ATOM 0 HA LEU A 23 0.159 6.775 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.308 7.343 4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.435 6.069 3.939 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.120 5.448 5.794 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.784 3.491 6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.666 3.832 4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.327 4.273 5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.184 5.335 8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.753 6.239 7.514 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.356 7.012 7.493 1.00 0.00 H new ATOM 314 N VAL A 24 0.991 8.156 3.340 1.00 0.00 N ATOM 315 CA VAL A 24 1.967 8.145 2.264 1.00 0.00 C ATOM 316 C VAL A 24 3.376 8.119 2.859 1.00 0.00 C ATOM 317 O VAL A 24 4.216 7.324 2.440 1.00 0.00 O ATOM 318 CB VAL A 24 1.732 9.336 1.332 1.00 0.00 C ATOM 319 CG1 VAL A 24 2.996 10.188 1.204 1.00 0.00 C ATOM 320 CG2 VAL A 24 1.243 8.871 -0.041 1.00 0.00 C ATOM 0 H VAL A 24 0.448 9.016 3.414 1.00 0.00 H new ATOM 0 HA VAL A 24 1.855 7.247 1.656 1.00 0.00 H new ATOM 0 HB VAL A 24 0.952 9.957 1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.803 11.028 0.536 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.283 10.564 2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.805 9.580 0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.084 9.737 -0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.990 8.218 -0.491 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.306 8.326 0.072 1.00 0.00 H new ATOM 330 N ASP A 25 3.592 8.998 3.826 1.00 0.00 N ATOM 331 CA ASP A 25 4.885 9.086 4.483 1.00 0.00 C ATOM 332 C ASP A 25 5.133 7.807 5.284 1.00 0.00 C ATOM 333 O ASP A 25 6.276 7.483 5.604 1.00 0.00 O ATOM 334 CB ASP A 25 4.929 10.268 5.454 1.00 0.00 C ATOM 335 CG ASP A 25 6.229 11.074 5.431 1.00 0.00 C ATOM 336 OD1 ASP A 25 7.276 10.473 5.754 1.00 0.00 O ATOM 337 OD2 ASP A 25 6.146 12.274 5.092 1.00 0.00 O ATOM 0 H ASP A 25 2.893 9.656 4.171 1.00 0.00 H new ATOM 0 HA ASP A 25 5.646 9.222 3.714 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.100 10.938 5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.768 9.895 6.465 1.00 0.00 H new ATOM 341 N ALA A 26 4.045 7.113 5.582 1.00 0.00 N ATOM 342 CA ALA A 26 4.131 5.875 6.339 1.00 0.00 C ATOM 343 C ALA A 26 4.906 4.838 5.526 1.00 0.00 C ATOM 344 O ALA A 26 5.948 4.353 5.964 1.00 0.00 O ATOM 345 CB ALA A 26 2.722 5.399 6.701 1.00 0.00 C ATOM 0 H ALA A 26 3.099 7.384 5.313 1.00 0.00 H new ATOM 0 HA ALA A 26 4.672 6.032 7.272 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.786 4.471 7.269 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.225 6.159 7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.150 5.228 5.789 1.00 0.00 H new ATOM 351 N LEU A 27 4.369 4.528 4.355 1.00 0.00 N ATOM 352 CA LEU A 27 4.998 3.557 3.476 1.00 0.00 C ATOM 353 C LEU A 27 6.459 3.952 3.249 1.00 0.00 C ATOM 354 O LEU A 27 7.340 3.094 3.222 1.00 0.00 O ATOM 355 CB LEU A 27 4.194 3.404 2.184 1.00 0.00 C ATOM 356 CG LEU A 27 2.677 3.296 2.346 1.00 0.00 C ATOM 357 CD1 LEU A 27 1.990 4.610 1.965 1.00 0.00 C ATOM 358 CD2 LEU A 27 2.123 2.110 1.555 1.00 0.00 C ATOM 0 H LEU A 27 3.505 4.932 3.994 1.00 0.00 H new ATOM 0 HA LEU A 27 5.003 2.570 3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.411 4.257 1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.548 2.515 1.663 1.00 0.00 H new ATOM 0 HG LEU A 27 2.459 3.111 3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.912 4.506 2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.354 5.411 2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.214 4.850 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.042 2.057 1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.352 2.239 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.579 1.188 1.915 1.00 0.00 H new ATOM 369 N GLN A 28 6.669 5.250 3.092 1.00 0.00 N ATOM 370 CA GLN A 28 8.009 5.769 2.868 1.00 0.00 C ATOM 371 C GLN A 28 8.731 5.968 4.202 1.00 0.00 C ATOM 372 O GLN A 28 9.946 6.155 4.233 1.00 0.00 O ATOM 373 CB GLN A 28 7.964 7.072 2.068 1.00 0.00 C ATOM 374 CG GLN A 28 8.942 7.028 0.893 1.00 0.00 C ATOM 375 CD GLN A 28 9.604 5.653 0.782 1.00 0.00 C ATOM 376 OE1 GLN A 28 9.013 4.686 0.329 1.00 0.00 O ATOM 377 NE2 GLN A 28 10.859 5.620 1.219 1.00 0.00 N ATOM 0 H GLN A 28 5.935 5.958 3.115 1.00 0.00 H new ATOM 0 HA GLN A 28 8.568 5.040 2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.953 7.241 1.698 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.210 7.911 2.719 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.414 7.257 -0.033 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.706 7.794 1.022 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.294 6.467 1.586 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.387 4.748 1.187 1.00 0.00 H new ATOM 384 N PHE A 29 7.951 5.922 5.273 1.00 0.00 N ATOM 385 CA PHE A 29 8.502 6.095 6.606 1.00 0.00 C ATOM 386 C PHE A 29 9.362 4.894 7.005 1.00 0.00 C ATOM 387 O PHE A 29 10.324 5.038 7.758 1.00 0.00 O ATOM 388 CB PHE A 29 7.317 6.200 7.568 1.00 0.00 C ATOM 389 CG PHE A 29 7.300 5.124 8.656 1.00 0.00 C ATOM 390 CD1 PHE A 29 8.353 5.000 9.507 1.00 0.00 C ATOM 391 CD2 PHE A 29 6.231 4.289 8.770 1.00 0.00 C ATOM 392 CE1 PHE A 29 8.337 4.001 10.515 1.00 0.00 C ATOM 393 CE2 PHE A 29 6.215 3.291 9.778 1.00 0.00 C ATOM 394 CZ PHE A 29 7.269 3.167 10.630 1.00 0.00 C ATOM 0 H PHE A 29 6.943 5.768 5.244 1.00 0.00 H new ATOM 0 HA PHE A 29 9.132 6.984 6.636 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.333 7.181 8.042 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.391 6.138 6.996 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.202 5.662 9.416 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.395 4.386 8.093 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.173 3.903 11.191 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.366 2.629 9.869 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.257 2.407 11.397 1.00 0.00 H new ATOM 403 N VAL A 30 8.983 3.737 6.483 1.00 0.00 N ATOM 404 CA VAL A 30 9.708 2.511 6.774 1.00 0.00 C ATOM 405 C VAL A 30 10.700 2.230 5.644 1.00 0.00 C ATOM 406 O VAL A 30 11.748 1.626 5.870 1.00 0.00 O ATOM 407 CB VAL A 30 8.723 1.363 7.005 1.00 0.00 C ATOM 408 CG1 VAL A 30 9.463 0.042 7.226 1.00 0.00 C ATOM 409 CG2 VAL A 30 7.788 1.671 8.177 1.00 0.00 C ATOM 0 H VAL A 30 8.183 3.622 5.860 1.00 0.00 H new ATOM 0 HA VAL A 30 10.284 2.617 7.693 1.00 0.00 H new ATOM 0 HB VAL A 30 8.113 1.259 6.108 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.740 -0.757 7.388 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.068 -0.188 6.349 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.109 0.129 8.099 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.098 0.839 8.320 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.376 1.815 9.083 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.223 2.578 7.963 1.00 0.00 H new ATOM 419 N CYS A 31 10.335 2.680 4.454 1.00 0.00 N ATOM 420 CA CYS A 31 11.180 2.484 3.288 1.00 0.00 C ATOM 421 C CYS A 31 12.096 3.701 3.148 1.00 0.00 C ATOM 422 O CYS A 31 13.203 3.592 2.622 1.00 0.00 O ATOM 423 CB CYS A 31 10.353 2.244 2.023 1.00 0.00 C ATOM 424 SG CYS A 31 10.660 0.640 1.198 1.00 0.00 S ATOM 0 H CYS A 31 9.465 3.180 4.271 1.00 0.00 H new ATOM 0 HA CYS A 31 11.786 1.588 3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.296 2.308 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 31 10.558 3.046 1.314 1.00 0.00 H new ATOM 428 N GLY A 32 11.602 4.832 3.629 1.00 0.00 N ATOM 429 CA GLY A 32 12.362 6.068 3.565 1.00 0.00 C ATOM 430 C GLY A 32 11.457 7.281 3.790 1.00 0.00 C ATOM 431 O GLY A 32 10.702 7.670 2.900 1.00 0.00 O ATOM 0 H GLY A 32 10.684 4.918 4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.150 6.054 4.318 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.850 6.149 2.594 1.00 0.00 H new ATOM 435 N ASP A 33 11.562 7.845 4.984 1.00 0.00 N ATOM 436 CA ASP A 33 10.763 9.006 5.337 1.00 0.00 C ATOM 437 C ASP A 33 10.638 9.922 4.119 1.00 0.00 C ATOM 438 O ASP A 33 9.687 10.697 4.016 1.00 0.00 O ATOM 439 CB ASP A 33 11.419 9.805 6.465 1.00 0.00 C ATOM 440 CG ASP A 33 12.642 10.625 6.049 1.00 0.00 C ATOM 441 OD1 ASP A 33 13.618 9.995 5.589 1.00 0.00 O ATOM 442 OD2 ASP A 33 12.573 11.864 6.201 1.00 0.00 O ATOM 0 H ASP A 33 12.189 7.519 5.720 1.00 0.00 H new ATOM 0 HA ASP A 33 9.785 8.655 5.667 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.676 10.479 6.892 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.715 9.115 7.255 1.00 0.00 H new ATOM 446 N ARG A 34 11.609 9.805 3.227 1.00 0.00 N ATOM 447 CA ARG A 34 11.620 10.614 2.020 1.00 0.00 C ATOM 448 C ARG A 34 10.188 10.904 1.563 1.00 0.00 C ATOM 449 O ARG A 34 9.920 11.952 0.978 1.00 0.00 O ATOM 450 CB ARG A 34 12.375 9.910 0.891 1.00 0.00 C ATOM 451 CG ARG A 34 13.786 9.520 1.336 1.00 0.00 C ATOM 452 CD ARG A 34 14.832 10.017 0.336 1.00 0.00 C ATOM 453 NE ARG A 34 16.192 9.836 0.893 1.00 0.00 N ATOM 454 CZ ARG A 34 16.674 10.524 1.937 1.00 0.00 C ATOM 455 NH1 ARG A 34 15.911 11.444 2.543 1.00 0.00 N ATOM 456 NH2 ARG A 34 17.919 10.292 2.375 1.00 0.00 N ATOM 0 H ARG A 34 12.395 9.161 3.316 1.00 0.00 H new ATOM 0 HA ARG A 34 12.128 11.550 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 34 11.828 9.019 0.583 1.00 0.00 H new ATOM 0 HB3 ARG A 34 12.432 10.566 0.022 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.990 9.941 2.321 1.00 0.00 H new ATOM 0 HG3 ARG A 34 13.855 8.436 1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 34 14.739 9.470 -0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 34 14.660 11.069 0.110 1.00 0.00 H new ATOM 0 HE ARG A 34 16.800 9.144 0.455 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.963 11.621 2.210 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.278 11.968 3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 34 18.500 9.592 1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 34 18.286 10.816 3.170 1.00 0.00 H new ATOM 467 N GLY A 35 9.307 9.957 1.849 1.00 0.00 N ATOM 468 CA GLY A 35 7.910 10.097 1.474 1.00 0.00 C ATOM 469 C GLY A 35 7.606 9.323 0.190 1.00 0.00 C ATOM 470 O GLY A 35 8.285 9.500 -0.822 1.00 0.00 O ATOM 0 H GLY A 35 9.533 9.090 2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.275 9.732 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.672 11.151 1.332 1.00 0.00 H new ATOM 474 N PHE A 36 6.586 8.482 0.271 1.00 0.00 N ATOM 475 CA PHE A 36 6.183 7.680 -0.872 1.00 0.00 C ATOM 476 C PHE A 36 4.745 8.000 -1.287 1.00 0.00 C ATOM 477 O PHE A 36 4.063 8.779 -0.624 1.00 0.00 O ATOM 478 CB PHE A 36 6.265 6.215 -0.442 1.00 0.00 C ATOM 479 CG PHE A 36 5.443 5.264 -1.314 1.00 0.00 C ATOM 480 CD1 PHE A 36 5.968 4.776 -2.471 1.00 0.00 C ATOM 481 CD2 PHE A 36 4.187 4.906 -0.934 1.00 0.00 C ATOM 482 CE1 PHE A 36 5.206 3.893 -3.280 1.00 0.00 C ATOM 483 CE2 PHE A 36 3.425 4.023 -1.744 1.00 0.00 C ATOM 484 CZ PHE A 36 3.950 3.535 -2.900 1.00 0.00 C ATOM 0 H PHE A 36 6.026 8.338 1.111 1.00 0.00 H new ATOM 0 HA PHE A 36 6.832 7.890 -1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.308 5.899 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.925 6.130 0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.965 5.061 -2.774 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.769 5.293 -0.016 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.624 3.505 -4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.428 3.739 -1.442 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.370 2.864 -3.516 1.00 0.00 H new ATOM 493 N TYR A 37 4.327 7.379 -2.380 1.00 0.00 N ATOM 494 CA TYR A 37 2.982 7.587 -2.891 1.00 0.00 C ATOM 495 C TYR A 37 2.014 6.548 -2.322 1.00 0.00 C ATOM 496 O TYR A 37 2.064 6.233 -1.134 1.00 0.00 O ATOM 497 CB TYR A 37 3.074 7.403 -4.407 1.00 0.00 C ATOM 498 CG TYR A 37 2.086 8.263 -5.199 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.945 9.603 -4.902 1.00 0.00 C ATOM 500 CD2 TYR A 37 1.335 7.697 -6.209 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.015 10.412 -5.647 1.00 0.00 C ATOM 502 CE2 TYR A 37 0.404 8.506 -6.954 1.00 0.00 C ATOM 503 CZ TYR A 37 0.291 9.824 -6.635 1.00 0.00 C ATOM 504 OH TYR A 37 -0.588 10.587 -7.339 1.00 0.00 O ATOM 0 H TYR A 37 4.895 6.732 -2.926 1.00 0.00 H new ATOM 0 HA TYR A 37 2.613 8.574 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.087 7.640 -4.731 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.900 6.354 -4.647 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.532 10.045 -4.111 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.445 6.648 -6.441 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.896 11.462 -5.425 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.190 8.076 -7.747 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.255 10.711 -8.252 1.00 0.00 H new ATOM 513 N PHE A 38 1.154 6.046 -3.196 1.00 0.00 N ATOM 514 CA PHE A 38 0.174 5.050 -2.795 1.00 0.00 C ATOM 515 C PHE A 38 -0.101 4.064 -3.931 1.00 0.00 C ATOM 516 O PHE A 38 0.785 3.312 -4.335 1.00 0.00 O ATOM 517 CB PHE A 38 -1.116 5.800 -2.461 1.00 0.00 C ATOM 518 CG PHE A 38 -1.081 6.533 -1.118 1.00 0.00 C ATOM 519 CD1 PHE A 38 -0.405 5.996 -0.069 1.00 0.00 C ATOM 520 CD2 PHE A 38 -1.728 7.721 -0.975 1.00 0.00 C ATOM 521 CE1 PHE A 38 -0.372 6.675 1.178 1.00 0.00 C ATOM 522 CE2 PHE A 38 -1.695 8.400 0.271 1.00 0.00 C ATOM 523 CZ PHE A 38 -1.018 7.863 1.322 1.00 0.00 C ATOM 0 H PHE A 38 1.115 6.310 -4.180 1.00 0.00 H new ATOM 0 HA PHE A 38 0.547 4.484 -1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.319 6.522 -3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.945 5.092 -2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.108 5.052 -0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.266 8.147 -1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.166 6.248 2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.208 9.344 0.385 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.994 8.380 2.270 1.00 0.00 H new ATOM 532 N ASN A 39 -1.333 4.099 -4.416 1.00 0.00 N ATOM 533 CA ASN A 39 -1.737 3.218 -5.499 1.00 0.00 C ATOM 534 C ASN A 39 -1.684 3.985 -6.822 1.00 0.00 C ATOM 535 O ASN A 39 -0.644 4.028 -7.477 1.00 0.00 O ATOM 536 CB ASN A 39 -3.171 2.720 -5.298 1.00 0.00 C ATOM 537 CG ASN A 39 -3.937 3.630 -4.336 1.00 0.00 C ATOM 538 OD1 ASN A 39 -4.530 4.624 -4.721 1.00 0.00 O ATOM 539 ND2 ASN A 39 -3.892 3.236 -3.067 1.00 0.00 N ATOM 0 H ASN A 39 -2.065 4.724 -4.079 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.057 2.366 -5.512 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.686 2.685 -6.258 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.155 1.703 -4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.373 3.777 -2.348 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.377 2.393 -2.813 1.00 0.00 H new ATOM 545 N LYS A 40 -2.818 4.571 -7.175 1.00 0.00 N ATOM 546 CA LYS A 40 -2.913 5.334 -8.408 1.00 0.00 C ATOM 547 C LYS A 40 -2.840 6.828 -8.087 1.00 0.00 C ATOM 548 O LYS A 40 -2.815 7.213 -6.919 1.00 0.00 O ATOM 549 CB LYS A 40 -4.167 4.934 -9.191 1.00 0.00 C ATOM 550 CG LYS A 40 -3.797 4.220 -10.491 1.00 0.00 C ATOM 551 CD LYS A 40 -5.045 3.689 -11.200 1.00 0.00 C ATOM 552 CE LYS A 40 -5.045 4.086 -12.678 1.00 0.00 C ATOM 553 NZ LYS A 40 -6.003 3.250 -13.438 1.00 0.00 N ATOM 0 H LYS A 40 -3.679 4.533 -6.629 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.070 5.107 -9.061 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.790 4.282 -8.579 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.759 5.822 -9.415 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.266 4.907 -11.149 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.118 3.395 -10.276 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.084 2.603 -11.111 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.938 4.081 -10.714 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.312 5.138 -12.778 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.043 3.970 -13.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.492 2.714 -14.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.476 2.588 -12.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.714 3.860 -13.890 1.00 0.00 H new ATOM 563 N PRO A 41 -2.808 7.649 -9.170 1.00 0.00 N ATOM 564 CA PRO A 41 -2.738 9.091 -9.014 1.00 0.00 C ATOM 565 C PRO A 41 -4.091 9.661 -8.578 1.00 0.00 C ATOM 566 O PRO A 41 -4.145 10.621 -7.809 1.00 0.00 O ATOM 567 CB PRO A 41 -2.283 9.612 -10.367 1.00 0.00 C ATOM 568 CG PRO A 41 -2.561 8.494 -11.359 1.00 0.00 C ATOM 569 CD PRO A 41 -2.838 7.227 -10.567 1.00 0.00 C ATOM 0 HA PRO A 41 -2.044 9.396 -8.231 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.824 10.519 -10.638 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.223 9.866 -10.352 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.415 8.745 -11.988 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.708 8.351 -12.022 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.805 6.799 -10.831 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.086 6.463 -10.766 1.00 0.00 H new ATOM 574 N THR A 42 -5.147 9.048 -9.089 1.00 0.00 N ATOM 575 CA THR A 42 -6.495 9.483 -8.762 1.00 0.00 C ATOM 576 C THR A 42 -7.505 8.383 -9.095 1.00 0.00 C ATOM 577 O THR A 42 -7.134 7.328 -9.607 1.00 0.00 O ATOM 578 CB THR A 42 -6.761 10.795 -9.502 1.00 0.00 C ATOM 579 OG1 THR A 42 -5.790 11.695 -8.974 1.00 0.00 O ATOM 580 CG2 THR A 42 -8.101 11.424 -9.116 1.00 0.00 C ATOM 0 H THR A 42 -5.098 8.254 -9.727 1.00 0.00 H new ATOM 0 HA THR A 42 -6.603 9.668 -7.693 1.00 0.00 H new ATOM 0 HB THR A 42 -6.741 10.615 -10.577 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.430 11.334 -8.137 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.240 12.353 -9.670 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.910 10.734 -9.356 1.00 0.00 H new ATOM 0 HG23 THR A 42 -8.109 11.635 -8.047 1.00 0.00 H new ATOM 588 N GLY A 43 -8.763 8.667 -8.790 1.00 0.00 N ATOM 589 CA GLY A 43 -9.830 7.715 -9.050 1.00 0.00 C ATOM 590 C GLY A 43 -9.860 7.316 -10.527 1.00 0.00 C ATOM 591 O GLY A 43 -8.813 7.121 -11.143 1.00 0.00 O ATOM 0 H GLY A 43 -9.067 9.543 -8.365 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.689 6.828 -8.433 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.788 8.151 -8.768 1.00 0.00 H new ATOM 595 N TYR A 44 -11.072 7.206 -11.052 1.00 0.00 N ATOM 596 CA TYR A 44 -11.252 6.833 -12.445 1.00 0.00 C ATOM 597 C TYR A 44 -12.592 7.342 -12.980 1.00 0.00 C ATOM 598 O TYR A 44 -13.623 7.192 -12.327 1.00 0.00 O ATOM 599 CB TYR A 44 -11.253 5.303 -12.476 1.00 0.00 C ATOM 600 CG TYR A 44 -10.711 4.706 -13.776 1.00 0.00 C ATOM 601 CD1 TYR A 44 -9.397 4.919 -14.138 1.00 0.00 C ATOM 602 CD2 TYR A 44 -11.537 3.954 -14.587 1.00 0.00 C ATOM 603 CE1 TYR A 44 -8.887 4.358 -15.362 1.00 0.00 C ATOM 604 CE2 TYR A 44 -11.027 3.393 -15.812 1.00 0.00 C ATOM 605 CZ TYR A 44 -9.727 3.622 -16.138 1.00 0.00 C ATOM 606 OH TYR A 44 -9.246 3.091 -17.294 1.00 0.00 O ATOM 0 H TYR A 44 -11.938 7.368 -10.538 1.00 0.00 H new ATOM 0 HA TYR A 44 -10.463 7.263 -13.062 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -10.657 4.933 -11.642 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -12.272 4.947 -12.322 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.751 5.507 -13.503 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -12.565 3.786 -14.303 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.861 4.518 -15.657 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -11.663 2.804 -16.457 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.957 2.589 -17.744 1.00 0.00 H new ATOM 615 N GLY A 45 -12.533 7.935 -14.164 1.00 0.00 N ATOM 616 CA GLY A 45 -13.729 8.469 -14.793 1.00 0.00 C ATOM 617 C GLY A 45 -14.939 7.574 -14.518 1.00 0.00 C ATOM 618 O GLY A 45 -15.841 7.955 -13.775 1.00 0.00 O ATOM 0 H GLY A 45 -11.676 8.057 -14.704 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -13.923 9.474 -14.419 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -13.572 8.554 -15.868 1.00 0.00 H new ATOM 622 N SER A 46 -14.918 6.400 -15.134 1.00 0.00 N ATOM 623 CA SER A 46 -16.002 5.448 -14.965 1.00 0.00 C ATOM 624 C SER A 46 -15.786 4.629 -13.691 1.00 0.00 C ATOM 625 O SER A 46 -15.525 3.428 -13.758 1.00 0.00 O ATOM 626 CB SER A 46 -16.116 4.522 -16.178 1.00 0.00 C ATOM 627 OG SER A 46 -17.336 3.784 -16.174 1.00 0.00 O ATOM 0 H SER A 46 -14.168 6.087 -15.750 1.00 0.00 H new ATOM 0 HA SER A 46 -16.935 6.005 -14.877 1.00 0.00 H new ATOM 0 HB2 SER A 46 -16.053 5.112 -17.092 1.00 0.00 H new ATOM 0 HB3 SER A 46 -15.274 3.830 -16.186 1.00 0.00 H new ATOM 0 HG SER A 46 -17.371 3.206 -16.965 1.00 0.00 H new ATOM 632 N SER A 47 -15.902 5.310 -12.561 1.00 0.00 N ATOM 633 CA SER A 47 -15.722 4.660 -11.274 1.00 0.00 C ATOM 634 C SER A 47 -16.213 5.577 -10.151 1.00 0.00 C ATOM 635 O SER A 47 -15.660 6.656 -9.940 1.00 0.00 O ATOM 636 CB SER A 47 -14.257 4.282 -11.048 1.00 0.00 C ATOM 637 OG SER A 47 -13.762 3.428 -12.074 1.00 0.00 O ATOM 0 H SER A 47 -16.118 6.305 -12.510 1.00 0.00 H new ATOM 0 HA SER A 47 -16.311 3.743 -11.269 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.651 5.187 -11.006 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.155 3.786 -10.083 1.00 0.00 H new ATOM 0 HG SER A 47 -14.513 2.990 -12.526 1.00 0.00 H new ATOM 642 N SER A 48 -17.244 5.116 -9.461 1.00 0.00 N ATOM 643 CA SER A 48 -17.815 5.881 -8.366 1.00 0.00 C ATOM 644 C SER A 48 -17.687 5.099 -7.058 1.00 0.00 C ATOM 645 O SER A 48 -18.690 4.736 -6.446 1.00 0.00 O ATOM 646 CB SER A 48 -19.282 6.222 -8.638 1.00 0.00 C ATOM 647 OG SER A 48 -19.426 7.120 -9.735 1.00 0.00 O ATOM 0 H SER A 48 -17.700 4.221 -9.639 1.00 0.00 H new ATOM 0 HA SER A 48 -17.262 6.816 -8.279 1.00 0.00 H new ATOM 0 HB2 SER A 48 -19.835 5.306 -8.844 1.00 0.00 H new ATOM 0 HB3 SER A 48 -19.723 6.666 -7.745 1.00 0.00 H new ATOM 0 HG SER A 48 -20.376 7.312 -9.878 1.00 0.00 H new ATOM 652 N ARG A 49 -16.444 4.861 -6.667 1.00 0.00 N ATOM 653 CA ARG A 49 -16.170 4.128 -5.442 1.00 0.00 C ATOM 654 C ARG A 49 -14.701 4.287 -5.045 1.00 0.00 C ATOM 655 O ARG A 49 -13.886 4.748 -5.841 1.00 0.00 O ATOM 656 CB ARG A 49 -16.489 2.641 -5.608 1.00 0.00 C ATOM 657 CG ARG A 49 -17.780 2.272 -4.874 1.00 0.00 C ATOM 658 CD ARG A 49 -18.260 0.876 -5.277 1.00 0.00 C ATOM 659 NE ARG A 49 -18.545 0.838 -6.729 1.00 0.00 N ATOM 660 CZ ARG A 49 -17.639 0.520 -7.663 1.00 0.00 C ATOM 661 NH1 ARG A 49 -16.386 0.211 -7.305 1.00 0.00 N ATOM 662 NH2 ARG A 49 -17.988 0.512 -8.957 1.00 0.00 N ATOM 0 H ARG A 49 -15.614 5.163 -7.177 1.00 0.00 H new ATOM 0 HA ARG A 49 -16.807 4.540 -4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -16.588 2.403 -6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -15.663 2.043 -5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -17.613 2.306 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -18.554 3.006 -5.100 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -17.500 0.135 -5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -19.157 0.615 -4.715 1.00 0.00 H new ATOM 0 HE ARG A 49 -19.490 1.068 -7.037 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -16.121 0.218 -6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -15.697 -0.031 -8.017 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -18.942 0.748 -9.229 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -17.299 0.270 -9.669 1.00 0.00 H new ATOM 673 N ARG A 50 -14.409 3.893 -3.814 1.00 0.00 N ATOM 674 CA ARG A 50 -13.052 3.986 -3.301 1.00 0.00 C ATOM 675 C ARG A 50 -12.042 3.733 -4.423 1.00 0.00 C ATOM 676 O ARG A 50 -11.973 2.630 -4.964 1.00 0.00 O ATOM 677 CB ARG A 50 -12.818 2.976 -2.177 1.00 0.00 C ATOM 678 CG ARG A 50 -13.667 3.316 -0.950 1.00 0.00 C ATOM 679 CD ARG A 50 -12.978 4.371 -0.081 1.00 0.00 C ATOM 680 NE ARG A 50 -13.451 4.262 1.317 1.00 0.00 N ATOM 681 CZ ARG A 50 -12.988 3.365 2.199 1.00 0.00 C ATOM 682 NH1 ARG A 50 -12.038 2.494 1.832 1.00 0.00 N ATOM 683 NH2 ARG A 50 -13.475 3.340 3.446 1.00 0.00 N ATOM 0 H ARG A 50 -15.088 3.509 -3.157 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.916 4.992 -2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -13.063 1.973 -2.527 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.763 2.969 -1.903 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -14.643 3.683 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -13.842 2.414 -0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.897 4.236 -0.119 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -13.189 5.368 -0.468 1.00 0.00 H new ATOM 0 HE ARG A 50 -14.174 4.910 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -11.668 2.514 0.882 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.685 1.811 2.503 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -14.198 4.003 3.725 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -13.123 2.658 4.117 1.00 0.00 H new ATOM 694 N ALA A 51 -11.285 4.774 -4.740 1.00 0.00 N ATOM 695 CA ALA A 51 -10.283 4.678 -5.788 1.00 0.00 C ATOM 696 C ALA A 51 -9.613 3.304 -5.723 1.00 0.00 C ATOM 697 O ALA A 51 -10.056 2.362 -6.378 1.00 0.00 O ATOM 698 CB ALA A 51 -9.279 5.823 -5.641 1.00 0.00 C ATOM 0 H ALA A 51 -11.346 5.687 -4.290 1.00 0.00 H new ATOM 0 HA ALA A 51 -10.745 4.773 -6.770 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.527 5.751 -6.427 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.800 6.777 -5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.793 5.758 -4.667 1.00 0.00 H new ATOM 704 N CYS A 52 -8.556 3.234 -4.928 1.00 0.00 N ATOM 705 CA CYS A 52 -7.820 1.990 -4.769 1.00 0.00 C ATOM 706 C CYS A 52 -8.295 1.314 -3.480 1.00 0.00 C ATOM 707 O CYS A 52 -7.983 1.773 -2.382 1.00 0.00 O ATOM 708 CB CYS A 52 -6.308 2.224 -4.768 1.00 0.00 C ATOM 709 SG CYS A 52 -5.460 0.829 -5.594 1.00 0.00 S ATOM 0 H CYS A 52 -8.191 4.018 -4.387 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.019 1.334 -5.617 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.076 3.157 -5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.948 2.325 -3.744 1.00 0.00 H new ATOM 0 HG CYS A 52 -4.639 0.265 -4.759 1.00 0.00 H new ATOM 714 N GLN A 53 -9.039 0.232 -3.658 1.00 0.00 N ATOM 715 CA GLN A 53 -9.558 -0.512 -2.523 1.00 0.00 C ATOM 716 C GLN A 53 -8.536 -0.527 -1.384 1.00 0.00 C ATOM 717 O GLN A 53 -8.907 -0.576 -0.213 1.00 0.00 O ATOM 718 CB GLN A 53 -9.944 -1.936 -2.931 1.00 0.00 C ATOM 719 CG GLN A 53 -8.896 -2.945 -2.459 1.00 0.00 C ATOM 720 CD GLN A 53 -9.104 -3.303 -0.985 1.00 0.00 C ATOM 721 OE1 GLN A 53 -10.215 -3.339 -0.480 1.00 0.00 O ATOM 722 NE2 GLN A 53 -7.979 -3.564 -0.327 1.00 0.00 N ATOM 0 H GLN A 53 -9.294 -0.147 -4.570 1.00 0.00 H new ATOM 0 HA GLN A 53 -10.460 -0.013 -2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -10.915 -2.189 -2.506 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.046 -1.992 -4.015 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.955 -3.847 -3.068 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.898 -2.530 -2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.082 -3.516 -0.811 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.012 -3.813 0.662 1.00 0.00 H new ATOM 729 N THR A 54 -7.269 -0.484 -1.769 1.00 0.00 N ATOM 730 CA THR A 54 -6.191 -0.492 -0.795 1.00 0.00 C ATOM 731 C THR A 54 -5.905 0.929 -0.306 1.00 0.00 C ATOM 732 O THR A 54 -4.759 1.272 -0.018 1.00 0.00 O ATOM 733 CB THR A 54 -4.978 -1.169 -1.437 1.00 0.00 C ATOM 734 OG1 THR A 54 -5.226 -2.561 -1.261 1.00 0.00 O ATOM 735 CG2 THR A 54 -3.686 -0.918 -0.657 1.00 0.00 C ATOM 0 H THR A 54 -6.965 -0.444 -2.742 1.00 0.00 H new ATOM 0 HA THR A 54 -6.465 -1.060 0.094 1.00 0.00 H new ATOM 0 HB THR A 54 -4.859 -0.809 -2.459 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.656 -2.921 -2.065 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.857 -1.420 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.489 0.153 -0.615 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.791 -1.308 0.355 1.00 0.00 H new ATOM 743 N GLY A 55 -6.966 1.718 -0.226 1.00 0.00 N ATOM 744 CA GLY A 55 -6.843 3.095 0.224 1.00 0.00 C ATOM 745 C GLY A 55 -5.946 3.190 1.461 1.00 0.00 C ATOM 746 O GLY A 55 -6.439 3.316 2.581 1.00 0.00 O ATOM 0 H GLY A 55 -7.915 1.431 -0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.430 3.708 -0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.830 3.496 0.455 1.00 0.00 H new ATOM 750 N ILE A 56 -4.646 3.124 1.216 1.00 0.00 N ATOM 751 CA ILE A 56 -3.677 3.201 2.295 1.00 0.00 C ATOM 752 C ILE A 56 -3.834 4.538 3.023 1.00 0.00 C ATOM 753 O ILE A 56 -3.156 4.792 4.016 1.00 0.00 O ATOM 754 CB ILE A 56 -2.263 2.953 1.765 1.00 0.00 C ATOM 755 CG1 ILE A 56 -1.584 1.812 2.526 1.00 0.00 C ATOM 756 CG2 ILE A 56 -1.432 4.236 1.796 1.00 0.00 C ATOM 757 CD1 ILE A 56 -2.372 0.508 2.378 1.00 0.00 C ATOM 0 H ILE A 56 -4.241 3.018 0.286 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.861 2.415 3.027 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.339 2.644 0.722 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.570 1.673 2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.501 2.073 3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.432 4.031 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.909 4.994 1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.361 4.599 2.821 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.868 -0.286 2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -3.378 0.643 2.776 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.433 0.237 1.324 1.00 0.00 H new ATOM 768 N VAL A 57 -4.732 5.358 2.497 1.00 0.00 N ATOM 769 CA VAL A 57 -4.988 6.663 3.084 1.00 0.00 C ATOM 770 C VAL A 57 -6.407 6.692 3.655 1.00 0.00 C ATOM 771 O VAL A 57 -6.614 7.117 4.791 1.00 0.00 O ATOM 772 CB VAL A 57 -4.737 7.760 2.048 1.00 0.00 C ATOM 773 CG1 VAL A 57 -3.709 8.772 2.557 1.00 0.00 C ATOM 774 CG2 VAL A 57 -4.301 7.161 0.710 1.00 0.00 C ATOM 0 H VAL A 57 -5.291 5.144 1.671 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.302 6.852 3.910 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.676 8.290 1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.550 9.541 1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.077 9.235 3.473 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.767 8.263 2.761 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.129 7.962 -0.009 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.381 6.594 0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.082 6.499 0.336 1.00 0.00 H new ATOM 784 N ASP A 58 -7.347 6.234 2.842 1.00 0.00 N ATOM 785 CA ASP A 58 -8.741 6.201 3.252 1.00 0.00 C ATOM 786 C ASP A 58 -9.062 4.829 3.845 1.00 0.00 C ATOM 787 O ASP A 58 -9.982 4.697 4.651 1.00 0.00 O ATOM 788 CB ASP A 58 -9.672 6.431 2.059 1.00 0.00 C ATOM 789 CG ASP A 58 -11.132 6.705 2.422 1.00 0.00 C ATOM 790 OD1 ASP A 58 -11.650 5.965 3.286 1.00 0.00 O ATOM 791 OD2 ASP A 58 -11.698 7.648 1.827 1.00 0.00 O ATOM 0 H ASP A 58 -7.171 5.882 1.901 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.895 6.991 3.987 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.293 7.273 1.479 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.632 5.555 1.412 1.00 0.00 H new ATOM 795 N GLU A 59 -8.286 3.841 3.424 1.00 0.00 N ATOM 796 CA GLU A 59 -8.477 2.482 3.902 1.00 0.00 C ATOM 797 C GLU A 59 -7.583 2.218 5.116 1.00 0.00 C ATOM 798 O GLU A 59 -7.824 1.281 5.877 1.00 0.00 O ATOM 799 CB GLU A 59 -8.207 1.466 2.792 1.00 0.00 C ATOM 800 CG GLU A 59 -9.243 0.340 2.817 1.00 0.00 C ATOM 801 CD GLU A 59 -8.580 -1.019 2.582 1.00 0.00 C ATOM 802 OE1 GLU A 59 -7.411 -1.012 2.137 1.00 0.00 O ATOM 803 OE2 GLU A 59 -9.256 -2.035 2.853 1.00 0.00 O ATOM 0 H GLU A 59 -7.523 3.955 2.757 1.00 0.00 H new ATOM 0 HA GLU A 59 -9.517 2.368 4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -8.230 1.965 1.823 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -7.207 1.048 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.758 0.336 3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.998 0.518 2.051 1.00 0.00 H new ATOM 808 N CYS A 60 -6.569 3.060 5.260 1.00 0.00 N ATOM 809 CA CYS A 60 -5.639 2.928 6.368 1.00 0.00 C ATOM 810 C CYS A 60 -6.112 3.838 7.503 1.00 0.00 C ATOM 811 O CYS A 60 -5.977 3.494 8.676 1.00 0.00 O ATOM 812 CB CYS A 60 -4.205 3.246 5.942 1.00 0.00 C ATOM 813 SG CYS A 60 -3.275 1.828 5.254 1.00 0.00 S ATOM 0 H CYS A 60 -6.372 3.836 4.628 1.00 0.00 H new ATOM 0 HA CYS A 60 -5.625 1.895 6.714 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -4.230 4.041 5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -3.663 3.634 6.804 1.00 0.00 H new ATOM 817 N CYS A 61 -6.658 4.981 7.114 1.00 0.00 N ATOM 818 CA CYS A 61 -7.152 5.943 8.086 1.00 0.00 C ATOM 819 C CYS A 61 -8.472 5.417 8.652 1.00 0.00 C ATOM 820 O CYS A 61 -8.734 5.545 9.848 1.00 0.00 O ATOM 821 CB CYS A 61 -7.308 7.336 7.473 1.00 0.00 C ATOM 822 SG CYS A 61 -5.800 8.371 7.528 1.00 0.00 S ATOM 0 H CYS A 61 -6.769 5.263 6.140 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.429 6.053 8.894 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.620 7.228 6.434 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -8.110 7.859 7.994 1.00 0.00 H new ATOM 826 N PHE A 62 -9.271 4.838 7.767 1.00 0.00 N ATOM 827 CA PHE A 62 -10.558 4.292 8.165 1.00 0.00 C ATOM 828 C PHE A 62 -10.382 3.001 8.966 1.00 0.00 C ATOM 829 O PHE A 62 -10.933 2.863 10.056 1.00 0.00 O ATOM 830 CB PHE A 62 -11.327 3.981 6.879 1.00 0.00 C ATOM 831 CG PHE A 62 -12.717 3.386 7.114 1.00 0.00 C ATOM 832 CD1 PHE A 62 -12.844 2.104 7.548 1.00 0.00 C ATOM 833 CD2 PHE A 62 -13.826 4.140 6.890 1.00 0.00 C ATOM 834 CE1 PHE A 62 -14.133 1.552 7.767 1.00 0.00 C ATOM 835 CE2 PHE A 62 -15.116 3.589 7.109 1.00 0.00 C ATOM 836 CZ PHE A 62 -15.242 2.306 7.543 1.00 0.00 C ATOM 0 H PHE A 62 -9.052 4.735 6.776 1.00 0.00 H new ATOM 0 HA PHE A 62 -11.088 5.007 8.794 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -11.429 4.898 6.298 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -10.742 3.285 6.277 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -11.963 1.505 7.726 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -13.726 5.159 6.545 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -14.233 0.533 8.111 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -15.997 4.188 6.931 1.00 0.00 H new ATOM 0 HZ PHE A 62 -16.223 1.886 7.710 1.00 0.00 H new ATOM 845 N ARG A 63 -9.612 2.087 8.393 1.00 0.00 N ATOM 846 CA ARG A 63 -9.358 0.811 9.040 1.00 0.00 C ATOM 847 C ARG A 63 -7.893 0.718 9.471 1.00 0.00 C ATOM 848 O ARG A 63 -7.015 0.463 8.648 1.00 0.00 O ATOM 849 CB ARG A 63 -9.683 -0.355 8.106 1.00 0.00 C ATOM 850 CG ARG A 63 -10.566 -1.390 8.806 1.00 0.00 C ATOM 851 CD ARG A 63 -11.988 -1.370 8.242 1.00 0.00 C ATOM 852 NE ARG A 63 -12.309 -2.678 7.630 1.00 0.00 N ATOM 853 CZ ARG A 63 -12.469 -3.813 8.326 1.00 0.00 C ATOM 854 NH1 ARG A 63 -12.339 -3.806 9.659 1.00 0.00 N ATOM 855 NH2 ARG A 63 -12.760 -4.954 7.686 1.00 0.00 N ATOM 0 H ARG A 63 -9.156 2.205 7.488 1.00 0.00 H new ATOM 0 HA ARG A 63 -10.003 0.749 9.916 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.190 0.018 7.216 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -8.759 -0.827 7.772 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -10.136 -2.384 8.682 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -10.593 -1.186 9.876 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.700 -1.147 9.037 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.082 -0.579 7.498 1.00 0.00 H new ATOM 0 HE ARG A 63 -12.415 -2.719 6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -12.118 -2.937 10.145 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -12.461 -4.670 10.188 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.859 -4.958 6.671 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.882 -5.818 8.214 1.00 0.00 H new ATOM 866 N SER A 64 -7.674 0.929 10.762 1.00 0.00 N ATOM 867 CA SER A 64 -6.330 0.871 11.311 1.00 0.00 C ATOM 868 C SER A 64 -5.402 0.127 10.349 1.00 0.00 C ATOM 869 O SER A 64 -5.620 -1.047 10.054 1.00 0.00 O ATOM 870 CB SER A 64 -6.325 0.194 12.683 1.00 0.00 C ATOM 871 OG SER A 64 -6.875 1.033 13.695 1.00 0.00 O ATOM 0 H SER A 64 -8.404 1.140 11.442 1.00 0.00 H new ATOM 0 HA SER A 64 -5.968 1.891 11.437 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.895 -0.733 12.632 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.303 -0.075 12.951 1.00 0.00 H new ATOM 0 HG SER A 64 -6.855 0.564 14.555 1.00 0.00 H new ATOM 876 N CYS A 65 -4.387 0.841 9.886 1.00 0.00 N ATOM 877 CA CYS A 65 -3.425 0.263 8.963 1.00 0.00 C ATOM 878 C CYS A 65 -2.072 0.176 9.673 1.00 0.00 C ATOM 879 O CYS A 65 -1.220 1.047 9.503 1.00 0.00 O ATOM 880 CB CYS A 65 -3.336 1.064 7.663 1.00 0.00 C ATOM 881 SG CYS A 65 -3.845 0.149 6.162 1.00 0.00 S ATOM 0 H CYS A 65 -4.210 1.815 10.133 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.749 -0.737 8.675 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -3.958 1.954 7.758 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -2.309 1.406 7.533 1.00 0.00 H new ATOM 885 N ASP A 66 -1.916 -0.884 10.452 1.00 0.00 N ATOM 886 CA ASP A 66 -0.681 -1.097 11.187 1.00 0.00 C ATOM 887 C ASP A 66 0.507 -0.700 10.308 1.00 0.00 C ATOM 888 O ASP A 66 0.824 -1.388 9.338 1.00 0.00 O ATOM 889 CB ASP A 66 -0.514 -2.570 11.569 1.00 0.00 C ATOM 890 CG ASP A 66 -1.599 -3.125 12.494 1.00 0.00 C ATOM 891 OD1 ASP A 66 -2.774 -2.766 12.269 1.00 0.00 O ATOM 892 OD2 ASP A 66 -1.228 -3.897 13.405 1.00 0.00 O ATOM 0 H ASP A 66 -2.624 -1.605 10.590 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.720 -0.491 12.092 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -0.495 -3.166 10.657 1.00 0.00 H new ATOM 0 HB3 ASP A 66 0.455 -2.697 12.053 1.00 0.00 H new ATOM 896 N LEU A 67 1.130 0.409 10.678 1.00 0.00 N ATOM 897 CA LEU A 67 2.275 0.906 9.935 1.00 0.00 C ATOM 898 C LEU A 67 2.966 -0.262 9.228 1.00 0.00 C ATOM 899 O LEU A 67 3.474 -0.108 8.118 1.00 0.00 O ATOM 900 CB LEU A 67 3.204 1.706 10.852 1.00 0.00 C ATOM 901 CG LEU A 67 4.404 0.944 11.419 1.00 0.00 C ATOM 902 CD1 LEU A 67 5.295 0.410 10.296 1.00 0.00 C ATOM 903 CD2 LEU A 67 5.186 1.812 12.407 1.00 0.00 C ATOM 0 H LEU A 67 0.864 0.977 11.482 1.00 0.00 H new ATOM 0 HA LEU A 67 1.952 1.602 9.161 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.575 2.568 10.298 1.00 0.00 H new ATOM 0 HB3 LEU A 67 2.616 2.091 11.685 1.00 0.00 H new ATOM 0 HG LEU A 67 4.031 0.082 11.972 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.140 -0.127 10.726 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.719 -0.266 9.665 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.662 1.242 9.696 1.00 0.00 H new ATOM 0 HD21 LEU A 67 6.034 1.247 12.796 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.548 2.706 11.899 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.535 2.102 13.231 1.00 0.00 H new ATOM 914 N ARG A 68 2.962 -1.404 9.899 1.00 0.00 N ATOM 915 CA ARG A 68 3.582 -2.597 9.348 1.00 0.00 C ATOM 916 C ARG A 68 3.135 -2.808 7.901 1.00 0.00 C ATOM 917 O ARG A 68 3.903 -3.301 7.076 1.00 0.00 O ATOM 918 CB ARG A 68 3.219 -3.835 10.171 1.00 0.00 C ATOM 919 CG ARG A 68 3.577 -5.118 9.419 1.00 0.00 C ATOM 920 CD ARG A 68 2.369 -5.658 8.651 1.00 0.00 C ATOM 921 NE ARG A 68 1.762 -6.787 9.392 1.00 0.00 N ATOM 922 CZ ARG A 68 2.317 -8.001 9.499 1.00 0.00 C ATOM 923 NH1 ARG A 68 3.497 -8.252 8.914 1.00 0.00 N ATOM 924 NH2 ARG A 68 1.694 -8.965 10.191 1.00 0.00 N ATOM 0 H ARG A 68 2.539 -1.529 10.819 1.00 0.00 H new ATOM 0 HA ARG A 68 4.662 -2.455 9.381 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.746 -3.809 11.125 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.152 -3.827 10.396 1.00 0.00 H new ATOM 0 HG2 ARG A 68 4.395 -4.921 8.726 1.00 0.00 H new ATOM 0 HG3 ARG A 68 3.930 -5.870 10.124 1.00 0.00 H new ATOM 0 HD2 ARG A 68 1.633 -4.866 8.511 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.676 -5.987 7.658 1.00 0.00 H new ATOM 0 HE ARG A 68 0.864 -6.630 9.850 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.972 -7.518 8.388 1.00 0.00 H new ATOM 0 HH12 ARG A 68 3.920 -9.177 8.995 1.00 0.00 H new ATOM 0 HH21 ARG A 68 0.797 -8.774 10.637 1.00 0.00 H new ATOM 0 HH22 ARG A 68 2.117 -9.889 10.272 1.00 0.00 H new ATOM 935 N ARG A 69 1.896 -2.423 7.635 1.00 0.00 N ATOM 936 CA ARG A 69 1.338 -2.563 6.300 1.00 0.00 C ATOM 937 C ARG A 69 1.990 -1.563 5.345 1.00 0.00 C ATOM 938 O ARG A 69 2.720 -1.955 4.434 1.00 0.00 O ATOM 939 CB ARG A 69 -0.176 -2.336 6.309 1.00 0.00 C ATOM 940 CG ARG A 69 -0.765 -2.515 4.909 1.00 0.00 C ATOM 941 CD ARG A 69 -2.279 -2.723 4.974 1.00 0.00 C ATOM 942 NE ARG A 69 -2.636 -4.028 4.374 1.00 0.00 N ATOM 943 CZ ARG A 69 -2.796 -4.233 3.061 1.00 0.00 C ATOM 944 NH1 ARG A 69 -2.631 -3.219 2.200 1.00 0.00 N ATOM 945 NH2 ARG A 69 -3.120 -5.451 2.606 1.00 0.00 N ATOM 0 H ARG A 69 1.262 -2.014 8.321 1.00 0.00 H new ATOM 0 HA ARG A 69 1.540 -3.579 5.961 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.648 -3.036 6.998 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.395 -1.332 6.674 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.540 -1.638 4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.297 -3.370 4.420 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -2.616 -2.685 6.010 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -2.788 -1.918 4.444 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.769 -4.822 5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -2.384 -2.292 2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.753 -3.375 1.199 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -3.245 -6.223 3.260 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -3.242 -5.606 1.605 1.00 0.00 H new ATOM 956 N LEU A 70 1.707 -0.292 5.583 1.00 0.00 N ATOM 957 CA LEU A 70 2.257 0.767 4.756 1.00 0.00 C ATOM 958 C LEU A 70 3.684 0.397 4.345 1.00 0.00 C ATOM 959 O LEU A 70 4.117 0.713 3.237 1.00 0.00 O ATOM 960 CB LEU A 70 2.153 2.116 5.470 1.00 0.00 C ATOM 961 CG LEU A 70 2.329 2.086 6.989 1.00 0.00 C ATOM 962 CD1 LEU A 70 3.788 2.334 7.377 1.00 0.00 C ATOM 963 CD2 LEU A 70 1.378 3.072 7.671 1.00 0.00 C ATOM 0 H LEU A 70 1.102 0.029 6.339 1.00 0.00 H new ATOM 0 HA LEU A 70 1.677 0.874 3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.904 2.786 5.050 1.00 0.00 H new ATOM 0 HB3 LEU A 70 1.178 2.549 5.246 1.00 0.00 H new ATOM 0 HG LEU A 70 2.067 1.089 7.344 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.885 2.307 8.462 1.00 0.00 H new ATOM 0 HD12 LEU A 70 4.418 1.561 6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.102 3.311 7.008 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.524 3.031 8.750 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.584 4.082 7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 70 0.348 2.807 7.434 1.00 0.00 H new ATOM 974 N GLU A 71 4.375 -0.266 5.260 1.00 0.00 N ATOM 975 CA GLU A 71 5.744 -0.682 5.006 1.00 0.00 C ATOM 976 C GLU A 71 5.774 -1.821 3.986 1.00 0.00 C ATOM 977 O GLU A 71 6.636 -1.852 3.109 1.00 0.00 O ATOM 978 CB GLU A 71 6.441 -1.092 6.305 1.00 0.00 C ATOM 979 CG GLU A 71 6.737 -2.593 6.319 1.00 0.00 C ATOM 980 CD GLU A 71 7.871 -2.939 5.353 1.00 0.00 C ATOM 981 OE1 GLU A 71 8.519 -1.983 4.873 1.00 0.00 O ATOM 982 OE2 GLU A 71 8.065 -4.151 5.116 1.00 0.00 O ATOM 0 H GLU A 71 4.013 -0.525 6.178 1.00 0.00 H new ATOM 0 HA GLU A 71 6.289 0.165 4.590 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.371 -0.533 6.415 1.00 0.00 H new ATOM 0 HB3 GLU A 71 5.812 -0.834 7.157 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.007 -2.904 7.328 1.00 0.00 H new ATOM 0 HG3 GLU A 71 5.839 -3.147 6.044 1.00 0.00 H new ATOM 987 N MET A 72 4.820 -2.731 4.134 1.00 0.00 N ATOM 988 CA MET A 72 4.726 -3.868 3.235 1.00 0.00 C ATOM 989 C MET A 72 4.738 -3.416 1.774 1.00 0.00 C ATOM 990 O MET A 72 5.593 -3.837 0.997 1.00 0.00 O ATOM 991 CB MET A 72 3.435 -4.639 3.521 1.00 0.00 C ATOM 992 CG MET A 72 3.733 -5.972 4.211 1.00 0.00 C ATOM 993 SD MET A 72 4.166 -7.205 2.995 1.00 0.00 S ATOM 994 CE MET A 72 4.752 -8.506 4.068 1.00 0.00 C ATOM 0 H MET A 72 4.107 -2.703 4.863 1.00 0.00 H new ATOM 0 HA MET A 72 5.590 -4.512 3.402 1.00 0.00 H new ATOM 0 HB2 MET A 72 2.780 -4.038 4.152 1.00 0.00 H new ATOM 0 HB3 MET A 72 2.901 -4.820 2.588 1.00 0.00 H new ATOM 0 HG2 MET A 72 4.550 -5.848 4.922 1.00 0.00 H new ATOM 0 HG3 MET A 72 2.862 -6.300 4.779 1.00 0.00 H new ATOM 0 HE1 MET A 72 5.065 -9.360 3.467 1.00 0.00 H new ATOM 0 HE2 MET A 72 5.598 -8.143 4.651 1.00 0.00 H new ATOM 0 HE3 MET A 72 3.951 -8.811 4.742 1.00 0.00 H new ATOM 1002 N TYR A 73 3.778 -2.564 1.445 1.00 0.00 N ATOM 1003 CA TYR A 73 3.668 -2.050 0.090 1.00 0.00 C ATOM 1004 C TYR A 73 4.955 -1.339 -0.334 1.00 0.00 C ATOM 1005 O TYR A 73 5.145 -1.043 -1.513 1.00 0.00 O ATOM 1006 CB TYR A 73 2.524 -1.033 0.117 1.00 0.00 C ATOM 1007 CG TYR A 73 1.571 -1.138 -1.075 1.00 0.00 C ATOM 1008 CD1 TYR A 73 0.785 -2.262 -1.233 1.00 0.00 C ATOM 1009 CD2 TYR A 73 1.495 -0.109 -1.992 1.00 0.00 C ATOM 1010 CE1 TYR A 73 -0.113 -2.361 -2.355 1.00 0.00 C ATOM 1011 CE2 TYR A 73 0.597 -0.207 -3.113 1.00 0.00 C ATOM 1012 CZ TYR A 73 -0.163 -1.328 -3.240 1.00 0.00 C ATOM 1013 OH TYR A 73 -1.010 -1.422 -4.299 1.00 0.00 O ATOM 0 H TYR A 73 3.070 -2.217 2.092 1.00 0.00 H new ATOM 0 HA TYR A 73 3.490 -2.862 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 73 1.955 -1.166 1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 73 2.945 -0.028 0.145 1.00 0.00 H new ATOM 0 HD1 TYR A 73 0.843 -3.067 -0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 73 2.110 0.770 -1.868 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -0.733 -3.235 -2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 73 0.528 0.592 -3.837 1.00 0.00 H new ATOM 0 HH TYR A 73 -0.941 -0.612 -4.846 1.00 0.00 H new ATOM 1022 N CYS A 74 5.805 -1.087 0.650 1.00 0.00 N ATOM 1023 CA CYS A 74 7.069 -0.417 0.393 1.00 0.00 C ATOM 1024 C CYS A 74 7.212 -0.223 -1.118 1.00 0.00 C ATOM 1025 O CYS A 74 8.216 -0.622 -1.706 1.00 0.00 O ATOM 1026 CB CYS A 74 8.250 -1.192 0.983 1.00 0.00 C ATOM 1027 SG CYS A 74 9.140 -0.328 2.328 1.00 0.00 S ATOM 0 H CYS A 74 5.644 -1.334 1.626 1.00 0.00 H new ATOM 0 HA CYS A 74 7.074 0.556 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 74 7.887 -2.147 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.956 -1.414 0.183 1.00 0.00 H new ATOM 1031 N ALA A 75 6.193 0.390 -1.702 1.00 0.00 N ATOM 1032 CA ALA A 75 6.192 0.643 -3.133 1.00 0.00 C ATOM 1033 C ALA A 75 7.135 1.807 -3.441 1.00 0.00 C ATOM 1034 O ALA A 75 7.368 2.664 -2.589 1.00 0.00 O ATOM 1035 CB ALA A 75 4.761 0.908 -3.604 1.00 0.00 C ATOM 0 H ALA A 75 5.362 0.719 -1.210 1.00 0.00 H new ATOM 0 HA ALA A 75 6.557 -0.228 -3.678 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.760 1.098 -4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 75 4.140 0.038 -3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 75 4.361 1.777 -3.082 1.00 0.00 H new ATOM 1041 N PRO A 76 7.664 1.803 -4.694 1.00 0.00 N ATOM 1042 CA PRO A 76 8.576 2.849 -5.125 1.00 0.00 C ATOM 1043 C PRO A 76 7.821 4.149 -5.411 1.00 0.00 C ATOM 1044 O PRO A 76 6.867 4.160 -6.188 1.00 0.00 O ATOM 1045 CB PRO A 76 9.270 2.284 -6.353 1.00 0.00 C ATOM 1046 CG PRO A 76 8.397 1.137 -6.835 1.00 0.00 C ATOM 1047 CD PRO A 76 7.410 0.806 -5.729 1.00 0.00 C ATOM 0 HA PRO A 76 9.305 3.115 -4.359 1.00 0.00 H new ATOM 0 HB2 PRO A 76 9.377 3.045 -7.126 1.00 0.00 H new ATOM 0 HB3 PRO A 76 10.273 1.935 -6.109 1.00 0.00 H new ATOM 0 HG2 PRO A 76 7.869 1.416 -7.747 1.00 0.00 H new ATOM 0 HG3 PRO A 76 9.008 0.267 -7.074 1.00 0.00 H new ATOM 0 HD2 PRO A 76 6.382 0.860 -6.087 1.00 0.00 H new ATOM 0 HD3 PRO A 76 7.563 -0.205 -5.351 1.00 0.00 H new