USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 418 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 40 CYS SG : rot -147:sc= 1.32 USER MOD Set 1.2: A 43 CYS SG : rot -96:sc= -0.835 USER MOD Set 1.3: A 70 CYS SG : rot -82:sc= 1.4 USER MOD Set 1.4: A 73 CYS SG : rot -20:sc= -0.143 USER MOD Set 2.1: A 24 CYS SG : rot -135:sc= -0.61! USER MOD Set 2.2: A 27 CYS SG : rot 180:sc= -1.72! USER MOD Set 2.3: A 29 CYS SG : rot -93:sc= -1.25! USER MOD Set 2.4: A 48 CYS SG : rot -142:sc= 0.743 USER MOD Set 2.5: A 51 CYS SG : rot 102:sc= 1.6 USER MOD Single : A 25 ASN : amide:sc= -1.73! C(o=-1.7!,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.207 K(o=-0.21,f=-0.79) USER MOD Single : A 39 HIS : no HE2:sc= -3.54 K(o=-3.5,f=-4.3!) USER MOD Single : A 42 ASN : amide:sc= -23.8! C(o=-24!,f=-33!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -89:sc= 0.47 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.113 F(o=-0.59,f=0.11) USER MOD Single : A 60 MET CE :methyl 168:sc= 0 (180deg=-0.153) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 295 N ALA A 21 2.285 -12.221 -13.168 1.00 0.00 N ATOM 296 CA ALA A 21 3.313 -12.494 -12.172 1.00 0.00 C ATOM 297 C ALA A 21 3.316 -13.973 -11.794 1.00 0.00 C ATOM 298 O ALA A 21 2.802 -14.361 -10.746 1.00 0.00 O ATOM 299 CB ALA A 21 3.094 -11.629 -10.938 1.00 0.00 C ATOM 0 HA ALA A 21 4.285 -12.249 -12.601 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.869 -11.843 -10.202 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.140 -10.577 -11.218 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.116 -11.848 -10.509 1.00 0.00 H new ATOM 305 N PRO A 22 3.893 -14.814 -12.665 1.00 0.00 N ATOM 306 CA PRO A 22 3.967 -16.263 -12.452 1.00 0.00 C ATOM 307 C PRO A 22 5.067 -16.671 -11.479 1.00 0.00 C ATOM 308 O PRO A 22 5.100 -17.803 -10.998 1.00 0.00 O ATOM 309 CB PRO A 22 4.283 -16.787 -13.849 1.00 0.00 C ATOM 310 CG PRO A 22 5.084 -15.700 -14.475 1.00 0.00 C ATOM 311 CD PRO A 22 4.516 -14.413 -13.942 1.00 0.00 C ATOM 0 HA PRO A 22 3.051 -16.656 -12.011 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.844 -17.721 -13.807 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.373 -16.987 -14.414 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.140 -15.796 -14.221 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.013 -15.738 -15.562 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.293 -13.663 -13.792 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.786 -13.982 -14.627 1.00 0.00 H new ATOM 319 N ALA A 23 5.961 -15.736 -11.198 1.00 0.00 N ATOM 320 CA ALA A 23 7.066 -15.987 -10.282 1.00 0.00 C ATOM 321 C ALA A 23 7.273 -14.806 -9.343 1.00 0.00 C ATOM 322 O ALA A 23 6.872 -13.684 -9.648 1.00 0.00 O ATOM 323 CB ALA A 23 8.342 -16.281 -11.057 1.00 0.00 C ATOM 0 H ALA A 23 5.944 -14.795 -11.591 1.00 0.00 H new ATOM 0 HA ALA A 23 6.816 -16.860 -9.679 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.158 -16.466 -10.358 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.193 -17.161 -11.682 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.590 -15.426 -11.686 1.00 0.00 H new ATOM 329 N CYS A 24 7.883 -15.065 -8.190 1.00 0.00 N ATOM 330 CA CYS A 24 8.122 -14.031 -7.193 1.00 0.00 C ATOM 331 C CYS A 24 8.979 -12.898 -7.739 1.00 0.00 C ATOM 332 O CYS A 24 10.083 -13.119 -8.240 1.00 0.00 O ATOM 333 CB CYS A 24 8.804 -14.636 -5.971 1.00 0.00 C ATOM 334 SG CYS A 24 8.086 -14.119 -4.398 1.00 0.00 S ATOM 0 H CYS A 24 8.222 -15.989 -7.924 1.00 0.00 H new ATOM 0 HA CYS A 24 7.153 -13.616 -6.916 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.755 -15.723 -6.041 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.859 -14.363 -5.984 1.00 0.00 H new ATOM 0 HG CYS A 24 9.037 -13.804 -3.570 1.00 0.00 H new ATOM 340 N ASN A 25 8.466 -11.683 -7.616 1.00 0.00 N ATOM 341 CA ASN A 25 9.176 -10.496 -8.069 1.00 0.00 C ATOM 342 C ASN A 25 10.477 -10.321 -7.294 1.00 0.00 C ATOM 343 O ASN A 25 11.432 -9.723 -7.789 1.00 0.00 O ATOM 344 CB ASN A 25 8.292 -9.260 -7.897 1.00 0.00 C ATOM 345 CG ASN A 25 7.090 -9.277 -8.819 1.00 0.00 C ATOM 346 OD1 ASN A 25 7.139 -8.746 -9.929 1.00 0.00 O ATOM 347 ND2 ASN A 25 6.006 -9.893 -8.367 1.00 0.00 N ATOM 0 H ASN A 25 7.553 -11.492 -7.203 1.00 0.00 H new ATOM 0 HA ASN A 25 9.417 -10.618 -9.125 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.953 -9.200 -6.863 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.882 -8.364 -8.091 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.168 -9.941 -8.946 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.011 -10.319 -7.440 1.00 0.00 H new ATOM 354 N GLY A 26 10.496 -10.824 -6.063 1.00 0.00 N ATOM 355 CA GLY A 26 11.671 -10.689 -5.224 1.00 0.00 C ATOM 356 C GLY A 26 12.673 -11.821 -5.373 1.00 0.00 C ATOM 357 O GLY A 26 13.855 -11.573 -5.613 1.00 0.00 O ATOM 0 H GLY A 26 9.717 -11.323 -5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 26 12.166 -9.747 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.356 -10.632 -4.182 1.00 0.00 H new ATOM 361 N CYS A 27 12.222 -13.060 -5.198 1.00 0.00 N ATOM 362 CA CYS A 27 13.122 -14.208 -5.284 1.00 0.00 C ATOM 363 C CYS A 27 12.983 -14.973 -6.600 1.00 0.00 C ATOM 364 O CYS A 27 13.740 -15.910 -6.853 1.00 0.00 O ATOM 365 CB CYS A 27 12.888 -15.153 -4.105 1.00 0.00 C ATOM 366 SG CYS A 27 11.298 -16.011 -4.148 1.00 0.00 S ATOM 0 H CYS A 27 11.250 -13.294 -4.998 1.00 0.00 H new ATOM 0 HA CYS A 27 14.138 -13.815 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.687 -15.894 -4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.956 -14.583 -3.178 1.00 0.00 H new ATOM 0 HG CYS A 27 11.195 -16.787 -3.110 1.00 0.00 H new ATOM 372 N GLY A 28 12.042 -14.571 -7.448 1.00 0.00 N ATOM 373 CA GLY A 28 11.879 -15.240 -8.727 1.00 0.00 C ATOM 374 C GLY A 28 11.326 -16.650 -8.610 1.00 0.00 C ATOM 375 O GLY A 28 11.336 -17.400 -9.587 1.00 0.00 O ATOM 0 H GLY A 28 11.395 -13.802 -7.276 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.213 -14.648 -9.355 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.844 -15.278 -9.233 1.00 0.00 H new ATOM 379 N CYS A 29 10.839 -17.022 -7.431 1.00 0.00 N ATOM 380 CA CYS A 29 10.286 -18.361 -7.241 1.00 0.00 C ATOM 381 C CYS A 29 8.939 -18.487 -7.945 1.00 0.00 C ATOM 382 O CYS A 29 8.163 -17.535 -7.997 1.00 0.00 O ATOM 383 CB CYS A 29 10.142 -18.694 -5.754 1.00 0.00 C ATOM 384 SG CYS A 29 8.654 -18.023 -4.979 1.00 0.00 S ATOM 0 H CYS A 29 10.815 -16.427 -6.603 1.00 0.00 H new ATOM 0 HA CYS A 29 10.981 -19.076 -7.682 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.142 -19.778 -5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.016 -18.315 -5.223 1.00 0.00 H new ATOM 0 HG CYS A 29 8.925 -16.868 -4.448 1.00 0.00 H new ATOM 390 N VAL A 30 8.677 -19.664 -8.499 1.00 0.00 N ATOM 391 CA VAL A 30 7.429 -19.907 -9.218 1.00 0.00 C ATOM 392 C VAL A 30 6.277 -20.211 -8.270 1.00 0.00 C ATOM 393 O VAL A 30 6.427 -20.971 -7.314 1.00 0.00 O ATOM 394 CB VAL A 30 7.549 -21.070 -10.225 1.00 0.00 C ATOM 395 CG1 VAL A 30 7.608 -20.539 -11.648 1.00 0.00 C ATOM 396 CG2 VAL A 30 8.760 -21.940 -9.923 1.00 0.00 C ATOM 0 H VAL A 30 9.309 -20.464 -8.466 1.00 0.00 H new ATOM 0 HA VAL A 30 7.223 -18.984 -9.760 1.00 0.00 H new ATOM 0 HB VAL A 30 6.660 -21.693 -10.125 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.693 -21.373 -12.344 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.700 -19.976 -11.864 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.474 -19.886 -11.757 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.816 -22.750 -10.650 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.666 -21.336 -9.982 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.667 -22.358 -8.921 1.00 0.00 H new ATOM 406 N PHE A 31 5.122 -19.622 -8.553 1.00 0.00 N ATOM 407 CA PHE A 31 3.936 -19.843 -7.737 1.00 0.00 C ATOM 408 C PHE A 31 3.251 -21.137 -8.159 1.00 0.00 C ATOM 409 O PHE A 31 3.089 -21.416 -9.347 1.00 0.00 O ATOM 410 CB PHE A 31 2.972 -18.663 -7.861 1.00 0.00 C ATOM 411 CG PHE A 31 3.536 -17.381 -7.319 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.493 -17.111 -5.961 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.115 -16.451 -8.166 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.017 -15.936 -5.458 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.641 -15.275 -7.668 1.00 0.00 C ATOM 416 CZ PHE A 31 4.591 -15.017 -6.313 1.00 0.00 C ATOM 0 H PHE A 31 4.982 -18.989 -9.340 1.00 0.00 H new ATOM 0 HA PHE A 31 4.238 -19.928 -6.693 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.711 -18.523 -8.910 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.049 -18.899 -7.332 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.045 -17.827 -5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.156 -16.647 -9.227 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.978 -15.737 -4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.091 -14.558 -8.338 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.000 -14.097 -5.922 1.00 0.00 H new ATOM 426 N THR A 32 2.867 -21.922 -7.165 1.00 0.00 N ATOM 427 CA THR A 32 2.214 -23.200 -7.408 1.00 0.00 C ATOM 428 C THR A 32 0.884 -23.289 -6.674 1.00 0.00 C ATOM 429 O THR A 32 0.564 -22.451 -5.832 1.00 0.00 O ATOM 430 CB THR A 32 3.126 -24.351 -6.981 1.00 0.00 C ATOM 431 OG1 THR A 32 3.198 -24.435 -5.569 1.00 0.00 O ATOM 432 CG2 THR A 32 4.539 -24.220 -7.507 1.00 0.00 C ATOM 0 H THR A 32 2.997 -21.696 -6.179 1.00 0.00 H new ATOM 0 HA THR A 32 2.017 -23.277 -8.477 1.00 0.00 H new ATOM 0 HB THR A 32 2.679 -25.249 -7.407 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.784 -25.178 -5.315 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.134 -25.068 -7.168 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.521 -24.202 -8.597 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.981 -23.295 -7.136 1.00 0.00 H new ATOM 440 N THR A 33 0.114 -24.319 -7.003 1.00 0.00 N ATOM 441 CA THR A 33 -1.184 -24.535 -6.381 1.00 0.00 C ATOM 442 C THR A 33 -1.097 -24.399 -4.865 1.00 0.00 C ATOM 443 O THR A 33 -1.964 -23.785 -4.243 1.00 0.00 O ATOM 444 CB THR A 33 -1.715 -25.923 -6.745 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.721 -26.107 -8.149 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.121 -26.171 -6.246 1.00 0.00 C ATOM 0 H THR A 33 0.368 -25.019 -7.700 1.00 0.00 H new ATOM 0 HA THR A 33 -1.868 -23.774 -6.755 1.00 0.00 H new ATOM 0 HB THR A 33 -1.041 -26.628 -6.258 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.062 -27.001 -8.360 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.439 -27.172 -6.537 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.142 -26.085 -5.160 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.797 -25.435 -6.682 1.00 0.00 H new ATOM 454 N THR A 34 -0.056 -24.971 -4.267 1.00 0.00 N ATOM 455 CA THR A 34 0.109 -24.897 -2.820 1.00 0.00 C ATOM 456 C THR A 34 0.407 -23.467 -2.375 1.00 0.00 C ATOM 457 O THR A 34 -0.068 -23.030 -1.328 1.00 0.00 O ATOM 458 CB THR A 34 1.212 -25.843 -2.346 1.00 0.00 C ATOM 459 OG1 THR A 34 0.995 -27.152 -2.837 1.00 0.00 O ATOM 460 CG2 THR A 34 1.316 -25.929 -0.839 1.00 0.00 C ATOM 0 H THR A 34 0.677 -25.485 -4.755 1.00 0.00 H new ATOM 0 HA THR A 34 -0.830 -25.209 -2.363 1.00 0.00 H new ATOM 0 HB THR A 34 2.140 -25.425 -2.736 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.712 -27.742 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.117 -26.616 -0.568 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.532 -24.941 -0.432 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.373 -26.291 -0.429 1.00 0.00 H new ATOM 468 N VAL A 35 1.195 -22.739 -3.162 1.00 0.00 N ATOM 469 CA VAL A 35 1.534 -21.367 -2.812 1.00 0.00 C ATOM 470 C VAL A 35 0.490 -20.390 -3.331 1.00 0.00 C ATOM 471 O VAL A 35 0.337 -20.197 -4.537 1.00 0.00 O ATOM 472 CB VAL A 35 2.911 -20.953 -3.365 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.229 -19.517 -2.979 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.000 -21.892 -2.871 1.00 0.00 C ATOM 0 H VAL A 35 1.605 -23.072 -4.034 1.00 0.00 H new ATOM 0 HA VAL A 35 1.563 -21.331 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 35 2.874 -21.020 -4.452 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.205 -19.241 -3.378 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.468 -18.853 -3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.242 -19.427 -1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.962 -21.578 -3.276 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.038 -21.864 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.782 -22.908 -3.201 1.00 0.00 H new ATOM 484 N ARG A 36 -0.214 -19.775 -2.397 1.00 0.00 N ATOM 485 CA ARG A 36 -1.249 -18.800 -2.714 1.00 0.00 C ATOM 486 C ARG A 36 -0.630 -17.484 -3.171 1.00 0.00 C ATOM 487 O ARG A 36 0.466 -17.118 -2.747 1.00 0.00 O ATOM 488 CB ARG A 36 -2.138 -18.557 -1.493 1.00 0.00 C ATOM 489 CG ARG A 36 -2.836 -19.810 -0.993 1.00 0.00 C ATOM 490 CD ARG A 36 -3.838 -20.330 -2.010 1.00 0.00 C ATOM 491 NE ARG A 36 -4.590 -21.472 -1.499 1.00 0.00 N ATOM 492 CZ ARG A 36 -4.057 -22.671 -1.296 1.00 0.00 C ATOM 493 NH1 ARG A 36 -2.774 -22.882 -1.561 1.00 0.00 N ATOM 494 NH2 ARG A 36 -4.803 -23.660 -0.826 1.00 0.00 N ATOM 0 H ARG A 36 -0.086 -19.935 -1.398 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.856 -19.200 -3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.531 -18.143 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.889 -17.808 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.095 -20.581 -0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.347 -19.594 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.529 -19.531 -2.279 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.314 -20.619 -2.921 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.579 -21.342 -1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.196 -22.123 -1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.366 -23.804 -1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.789 -23.501 -0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.391 -24.580 -0.671 1.00 0.00 H new ATOM 508 N ARG A 37 -1.347 -16.778 -4.036 1.00 0.00 N ATOM 509 CA ARG A 37 -0.882 -15.499 -4.555 1.00 0.00 C ATOM 510 C ARG A 37 -1.156 -14.379 -3.559 1.00 0.00 C ATOM 511 O ARG A 37 -2.217 -14.333 -2.938 1.00 0.00 O ATOM 512 CB ARG A 37 -1.565 -15.188 -5.887 1.00 0.00 C ATOM 513 CG ARG A 37 -1.139 -13.861 -6.492 1.00 0.00 C ATOM 514 CD ARG A 37 -1.731 -13.666 -7.877 1.00 0.00 C ATOM 515 NE ARG A 37 -3.192 -13.689 -7.860 1.00 0.00 N ATOM 516 CZ ARG A 37 -3.942 -12.706 -7.371 1.00 0.00 C ATOM 517 NH1 ARG A 37 -3.374 -11.632 -6.844 1.00 0.00 N ATOM 518 NH2 ARG A 37 -5.264 -12.801 -7.408 1.00 0.00 N ATOM 0 H ARG A 37 -2.256 -17.071 -4.394 1.00 0.00 H new ATOM 0 HA ARG A 37 0.194 -15.568 -4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.345 -15.988 -6.594 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.645 -15.181 -5.739 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.455 -13.045 -5.842 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.051 -13.819 -6.551 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.389 -12.715 -8.286 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.364 -14.449 -8.541 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.664 -14.507 -8.246 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.357 -11.556 -6.812 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.953 -10.880 -6.470 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.705 -13.628 -7.811 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.840 -12.047 -7.033 1.00 0.00 H new ATOM 532 N HIS A 38 -0.191 -13.480 -3.412 1.00 0.00 N ATOM 533 CA HIS A 38 -0.329 -12.361 -2.493 1.00 0.00 C ATOM 534 C HIS A 38 0.304 -11.098 -3.066 1.00 0.00 C ATOM 535 O HIS A 38 1.061 -11.156 -4.034 1.00 0.00 O ATOM 536 CB HIS A 38 0.308 -12.698 -1.145 1.00 0.00 C ATOM 537 CG HIS A 38 -0.321 -13.874 -0.465 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.658 -13.923 -0.128 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.210 -15.053 -0.059 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.922 -15.078 0.456 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.807 -15.781 0.510 1.00 0.00 N ATOM 0 H HIS A 38 0.694 -13.505 -3.918 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.393 -12.176 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.369 -12.899 -1.293 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.237 -11.829 -0.491 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.239 -15.362 -0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.886 -15.393 0.826 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.715 -16.715 0.910 1.00 0.00 H new ATOM 550 N HIS A 39 -0.021 -9.959 -2.470 1.00 0.00 N ATOM 551 CA HIS A 39 0.508 -8.681 -2.935 1.00 0.00 C ATOM 552 C HIS A 39 1.137 -7.885 -1.800 1.00 0.00 C ATOM 553 O HIS A 39 0.662 -7.918 -0.664 1.00 0.00 O ATOM 554 CB HIS A 39 -0.604 -7.854 -3.581 1.00 0.00 C ATOM 555 CG HIS A 39 -1.114 -8.429 -4.864 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.334 -8.086 -5.409 1.00 0.00 N ATOM 557 CD2 HIS A 39 -0.561 -9.324 -5.719 1.00 0.00 C ATOM 558 CE1 HIS A 39 -2.509 -8.744 -6.541 1.00 0.00 C ATOM 559 NE2 HIS A 39 -1.448 -9.500 -6.752 1.00 0.00 N ATOM 0 H HIS A 39 -0.646 -9.892 -1.667 1.00 0.00 H new ATOM 0 HA HIS A 39 1.283 -8.896 -3.670 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.433 -7.765 -2.879 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.233 -6.846 -3.767 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.997 -7.427 -5.001 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.398 -9.808 -5.608 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.374 -8.675 -7.185 1.00 0.00 H new ATOM 568 N CYS A 40 2.185 -7.131 -2.125 1.00 0.00 N ATOM 569 CA CYS A 40 2.863 -6.277 -1.162 1.00 0.00 C ATOM 570 C CYS A 40 2.199 -4.902 -1.192 1.00 0.00 C ATOM 571 O CYS A 40 1.854 -4.391 -2.258 1.00 0.00 O ATOM 572 CB CYS A 40 4.349 -6.170 -1.518 1.00 0.00 C ATOM 573 SG CYS A 40 5.257 -4.955 -0.539 1.00 0.00 S ATOM 0 H CYS A 40 2.585 -7.097 -3.063 1.00 0.00 H new ATOM 0 HA CYS A 40 2.787 -6.697 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.814 -7.147 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.441 -5.912 -2.573 1.00 0.00 H new ATOM 0 HG CYS A 40 6.201 -4.432 -1.263 1.00 0.00 H new ATOM 579 N ARG A 41 1.984 -4.325 -0.013 1.00 0.00 N ATOM 580 CA ARG A 41 1.316 -3.031 0.108 1.00 0.00 C ATOM 581 C ARG A 41 2.193 -1.866 -0.350 1.00 0.00 C ATOM 582 O ARG A 41 1.725 -0.730 -0.433 1.00 0.00 O ATOM 583 CB ARG A 41 0.877 -2.813 1.555 1.00 0.00 C ATOM 584 CG ARG A 41 -0.148 -3.827 2.034 1.00 0.00 C ATOM 585 CD ARG A 41 -1.471 -3.664 1.302 1.00 0.00 C ATOM 586 NE ARG A 41 -2.510 -4.534 1.843 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.759 -4.553 1.391 1.00 0.00 C ATOM 588 NH1 ARG A 41 -4.115 -3.758 0.392 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.652 -5.367 1.936 1.00 0.00 N ATOM 0 H ARG A 41 2.264 -4.736 0.878 1.00 0.00 H new ATOM 0 HA ARG A 41 0.448 -3.054 -0.551 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.752 -2.858 2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.459 -1.811 1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.235 -4.836 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.306 -3.709 3.106 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.797 -2.626 1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.329 -3.885 0.244 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.264 -5.161 2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.430 -3.131 -0.030 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.074 -3.773 0.045 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.381 -5.981 2.704 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.610 -5.380 1.587 1.00 0.00 H new ATOM 603 N ASN A 42 3.454 -2.142 -0.642 1.00 0.00 N ATOM 604 CA ASN A 42 4.379 -1.103 -1.085 1.00 0.00 C ATOM 605 C ASN A 42 4.582 -1.128 -2.597 1.00 0.00 C ATOM 606 O ASN A 42 4.127 -0.228 -3.304 1.00 0.00 O ATOM 607 CB ASN A 42 5.721 -1.256 -0.368 1.00 0.00 C ATOM 608 CG ASN A 42 5.624 -0.923 1.104 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.123 0.136 1.476 1.00 0.00 O ATOM 610 ND2 ASN A 42 6.101 -1.824 1.951 1.00 0.00 N ATOM 0 H ASN A 42 3.863 -3.074 -0.581 1.00 0.00 H new ATOM 0 HA ASN A 42 3.940 -0.138 -0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 42 6.079 -2.279 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.458 -0.605 -0.838 1.00 0.00 H new ATOM 0 HD21 ASN A 42 6.060 -1.651 2.955 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.509 -2.690 1.598 1.00 0.00 H new ATOM 617 N CYS A 43 5.282 -2.140 -3.090 1.00 0.00 N ATOM 618 CA CYS A 43 5.556 -2.246 -4.519 1.00 0.00 C ATOM 619 C CYS A 43 4.323 -2.694 -5.298 1.00 0.00 C ATOM 620 O CYS A 43 4.197 -2.418 -6.491 1.00 0.00 O ATOM 621 CB CYS A 43 6.718 -3.209 -4.770 1.00 0.00 C ATOM 622 SG CYS A 43 6.406 -4.905 -4.232 1.00 0.00 S ATOM 0 H CYS A 43 5.669 -2.897 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 43 5.832 -1.253 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.947 -3.214 -5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.603 -2.834 -4.256 1.00 0.00 H new ATOM 0 HG CYS A 43 6.914 -5.086 -3.049 1.00 0.00 H new ATOM 628 N GLY A 44 3.408 -3.372 -4.615 1.00 0.00 N ATOM 629 CA GLY A 44 2.190 -3.825 -5.262 1.00 0.00 C ATOM 630 C GLY A 44 2.423 -4.998 -6.194 1.00 0.00 C ATOM 631 O GLY A 44 1.616 -5.264 -7.083 1.00 0.00 O ATOM 0 H GLY A 44 3.487 -3.616 -3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.464 -4.110 -4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.754 -3.000 -5.825 1.00 0.00 H new ATOM 635 N TYR A 45 3.526 -5.705 -5.984 1.00 0.00 N ATOM 636 CA TYR A 45 3.862 -6.861 -6.807 1.00 0.00 C ATOM 637 C TYR A 45 3.469 -8.151 -6.104 1.00 0.00 C ATOM 638 O TYR A 45 3.217 -8.164 -4.900 1.00 0.00 O ATOM 639 CB TYR A 45 5.353 -6.878 -7.143 1.00 0.00 C ATOM 640 CG TYR A 45 5.824 -5.640 -7.872 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.105 -5.127 -8.945 1.00 0.00 C ATOM 642 CD2 TYR A 45 6.987 -4.987 -7.489 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.534 -3.996 -9.616 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.421 -3.854 -8.153 1.00 0.00 C ATOM 645 CZ TYR A 45 6.691 -3.365 -9.216 1.00 0.00 C ATOM 646 OH TYR A 45 7.119 -2.239 -9.880 1.00 0.00 O ATOM 0 H TYR A 45 4.204 -5.498 -5.250 1.00 0.00 H new ATOM 0 HA TYR A 45 3.300 -6.784 -7.738 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.923 -6.985 -6.220 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.569 -7.754 -7.755 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.197 -5.619 -9.260 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.563 -5.370 -6.659 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.965 -3.610 -10.449 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.327 -3.355 -7.841 1.00 0.00 H new ATOM 0 HH TYR A 45 7.950 -1.915 -9.473 1.00 0.00 H new ATOM 656 N VAL A 46 3.401 -9.231 -6.871 1.00 0.00 N ATOM 657 CA VAL A 46 3.021 -10.521 -6.317 1.00 0.00 C ATOM 658 C VAL A 46 4.171 -11.154 -5.541 1.00 0.00 C ATOM 659 O VAL A 46 5.286 -11.276 -6.047 1.00 0.00 O ATOM 660 CB VAL A 46 2.554 -11.498 -7.410 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.217 -12.848 -6.798 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.356 -10.931 -8.159 1.00 0.00 C ATOM 0 H VAL A 46 3.603 -9.239 -7.871 1.00 0.00 H new ATOM 0 HA VAL A 46 2.190 -10.331 -5.637 1.00 0.00 H new ATOM 0 HB VAL A 46 3.365 -11.635 -8.125 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.888 -13.531 -7.581 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.101 -13.257 -6.309 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.420 -12.726 -6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.040 -11.636 -8.928 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.536 -10.764 -7.461 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.633 -9.986 -8.626 1.00 0.00 H new ATOM 672 N LEU A 47 3.883 -11.564 -4.311 1.00 0.00 N ATOM 673 CA LEU A 47 4.881 -12.198 -3.457 1.00 0.00 C ATOM 674 C LEU A 47 4.314 -13.455 -2.810 1.00 0.00 C ATOM 675 O LEU A 47 3.172 -13.467 -2.353 1.00 0.00 O ATOM 676 CB LEU A 47 5.338 -11.245 -2.345 1.00 0.00 C ATOM 677 CG LEU A 47 6.242 -10.087 -2.771 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.589 -10.600 -3.246 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.579 -9.247 -3.845 1.00 0.00 C ATOM 0 H LEU A 47 2.963 -11.468 -3.881 1.00 0.00 H new ATOM 0 HA LEU A 47 5.731 -12.456 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.452 -10.828 -1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.864 -11.829 -1.589 1.00 0.00 H new ATOM 0 HG LEU A 47 6.407 -9.453 -1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.214 -9.758 -3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.076 -11.146 -2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.445 -11.265 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.243 -8.431 -4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.372 -9.868 -4.717 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.644 -8.838 -3.462 1.00 0.00 H new ATOM 691 N CYS A 48 5.128 -14.497 -2.740 1.00 0.00 N ATOM 692 CA CYS A 48 4.713 -15.739 -2.108 1.00 0.00 C ATOM 693 C CYS A 48 4.836 -15.584 -0.599 1.00 0.00 C ATOM 694 O CYS A 48 5.308 -14.550 -0.126 1.00 0.00 O ATOM 695 CB CYS A 48 5.566 -16.913 -2.599 1.00 0.00 C ATOM 696 SG CYS A 48 7.227 -16.970 -1.887 1.00 0.00 S ATOM 0 H CYS A 48 6.078 -14.507 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 48 3.677 -15.952 -2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.051 -17.845 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.650 -16.858 -3.684 1.00 0.00 H new ATOM 0 HG CYS A 48 8.073 -17.367 -2.791 1.00 0.00 H new ATOM 702 N GLY A 49 4.417 -16.583 0.166 1.00 0.00 N ATOM 703 CA GLY A 49 4.509 -16.468 1.607 1.00 0.00 C ATOM 704 C GLY A 49 5.910 -16.116 2.068 1.00 0.00 C ATOM 705 O GLY A 49 6.103 -15.148 2.802 1.00 0.00 O ATOM 0 H GLY A 49 4.021 -17.458 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.812 -15.705 1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.204 -17.409 2.065 1.00 0.00 H new ATOM 709 N ASP A 50 6.887 -16.910 1.632 1.00 0.00 N ATOM 710 CA ASP A 50 8.285 -16.698 2.003 1.00 0.00 C ATOM 711 C ASP A 50 8.768 -15.288 1.686 1.00 0.00 C ATOM 712 O ASP A 50 9.563 -14.711 2.427 1.00 0.00 O ATOM 713 CB ASP A 50 9.185 -17.720 1.311 1.00 0.00 C ATOM 714 CG ASP A 50 9.074 -19.103 1.921 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.384 -19.244 2.952 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.679 -20.045 1.368 1.00 0.00 O ATOM 0 H ASP A 50 6.734 -17.710 1.018 1.00 0.00 H new ATOM 0 HA ASP A 50 8.344 -16.829 3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 50 8.924 -17.771 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.220 -17.384 1.368 1.00 0.00 H new ATOM 721 N CYS A 51 8.286 -14.740 0.579 1.00 0.00 N ATOM 722 CA CYS A 51 8.671 -13.397 0.163 1.00 0.00 C ATOM 723 C CYS A 51 7.735 -12.350 0.754 1.00 0.00 C ATOM 724 O CYS A 51 7.928 -11.151 0.557 1.00 0.00 O ATOM 725 CB CYS A 51 8.687 -13.292 -1.363 1.00 0.00 C ATOM 726 SG CYS A 51 10.290 -13.690 -2.099 1.00 0.00 S ATOM 0 H CYS A 51 7.628 -15.204 -0.047 1.00 0.00 H new ATOM 0 HA CYS A 51 9.676 -13.205 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.932 -13.963 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.405 -12.280 -1.652 1.00 0.00 H new ATOM 0 HG CYS A 51 10.253 -14.890 -2.597 1.00 0.00 H new ATOM 732 N SER A 52 6.731 -12.809 1.493 1.00 0.00 N ATOM 733 CA SER A 52 5.773 -11.919 2.131 1.00 0.00 C ATOM 734 C SER A 52 5.584 -12.324 3.589 1.00 0.00 C ATOM 735 O SER A 52 4.538 -12.068 4.185 1.00 0.00 O ATOM 736 CB SER A 52 4.432 -11.961 1.394 1.00 0.00 C ATOM 737 OG SER A 52 3.703 -13.130 1.725 1.00 0.00 O ATOM 0 H SER A 52 6.560 -13.800 1.665 1.00 0.00 H new ATOM 0 HA SER A 52 6.158 -10.900 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.845 -11.079 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.604 -11.929 0.318 1.00 0.00 H new ATOM 0 HG SER A 52 3.942 -13.851 1.106 1.00 0.00 H new ATOM 743 N ARG A 53 6.612 -12.946 4.162 1.00 0.00 N ATOM 744 CA ARG A 53 6.567 -13.372 5.557 1.00 0.00 C ATOM 745 C ARG A 53 6.855 -12.205 6.496 1.00 0.00 C ATOM 746 O ARG A 53 6.533 -12.264 7.683 1.00 0.00 O ATOM 747 CB ARG A 53 7.559 -14.514 5.821 1.00 0.00 C ATOM 748 CG ARG A 53 7.092 -15.875 5.326 1.00 0.00 C ATOM 749 CD ARG A 53 8.059 -16.975 5.734 1.00 0.00 C ATOM 750 NE ARG A 53 7.691 -18.272 5.168 1.00 0.00 N ATOM 751 CZ ARG A 53 6.708 -19.031 5.644 1.00 0.00 C ATOM 752 NH1 ARG A 53 5.991 -18.619 6.682 1.00 0.00 N ATOM 753 NH2 ARG A 53 6.440 -20.203 5.083 1.00 0.00 N ATOM 0 H ARG A 53 7.485 -13.166 3.682 1.00 0.00 H new ATOM 0 HA ARG A 53 5.559 -13.737 5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.509 -14.273 5.343 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.748 -14.575 6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.102 -16.090 5.729 1.00 0.00 H new ATOM 0 HG3 ARG A 53 6.997 -15.856 4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.065 -16.711 5.409 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.085 -17.049 6.821 1.00 0.00 H new ATOM 0 HE ARG A 53 8.217 -18.614 4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.193 -17.719 7.116 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.238 -19.203 7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.988 -20.524 4.285 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.686 -20.783 5.450 1.00 0.00 H new ATOM 767 N HIS A 54 7.469 -11.147 5.972 1.00 0.00 N ATOM 768 CA HIS A 54 7.800 -9.984 6.790 1.00 0.00 C ATOM 769 C HIS A 54 6.590 -9.086 7.004 1.00 0.00 C ATOM 770 O HIS A 54 5.588 -9.188 6.296 1.00 0.00 O ATOM 771 CB HIS A 54 8.912 -9.162 6.138 1.00 0.00 C ATOM 772 CG HIS A 54 10.233 -9.859 6.080 1.00 0.00 C ATOM 773 ND1 HIS A 54 10.808 -10.589 5.096 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 11.138 -9.838 7.120 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 12.039 -10.988 5.554 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 12.215 -10.521 6.776 1.00 0.00 N flip ATOM 0 H HIS A 54 7.745 -11.071 4.993 1.00 0.00 H new ATOM 0 HA HIS A 54 8.136 -10.362 7.756 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.608 -8.898 5.125 1.00 0.00 H new ATOM 0 HB3 HIS A 54 9.030 -8.229 6.689 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.403 -10.803 4.185 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.990 -9.341 8.067 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.749 -11.587 5.003 1.00 0.00 H new ATOM 785 N ARG A 55 6.707 -8.193 7.978 1.00 0.00 N ATOM 786 CA ARG A 55 5.640 -7.255 8.287 1.00 0.00 C ATOM 787 C ARG A 55 6.219 -5.884 8.627 1.00 0.00 C ATOM 788 O ARG A 55 7.222 -5.781 9.334 1.00 0.00 O ATOM 789 CB ARG A 55 4.789 -7.783 9.440 1.00 0.00 C ATOM 790 CG ARG A 55 4.188 -9.152 9.159 1.00 0.00 C ATOM 791 CD ARG A 55 3.269 -9.602 10.281 1.00 0.00 C ATOM 792 NE ARG A 55 2.019 -8.849 10.299 1.00 0.00 N ATOM 793 CZ ARG A 55 1.858 -7.699 10.947 1.00 0.00 C ATOM 794 NH1 ARG A 55 2.869 -7.163 11.618 1.00 0.00 N ATOM 795 NH2 ARG A 55 0.686 -7.082 10.922 1.00 0.00 N ATOM 0 H ARG A 55 7.534 -8.100 8.568 1.00 0.00 H new ATOM 0 HA ARG A 55 5.002 -7.149 7.409 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.402 -7.839 10.340 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.986 -7.075 9.645 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.631 -9.120 8.223 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.988 -9.881 9.029 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.051 -10.664 10.167 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.778 -9.482 11.237 1.00 0.00 H new ATOM 0 HE ARG A 55 1.223 -9.227 9.785 1.00 0.00 H new ATOM 0 HH11 ARG A 55 3.774 -7.633 11.638 1.00 0.00 H new ATOM 0 HH12 ARG A 55 2.741 -6.281 12.114 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.094 -7.489 10.405 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.563 -6.200 11.419 1.00 0.00 H new ATOM 809 N ALA A 56 5.588 -4.838 8.118 1.00 0.00 N ATOM 810 CA ALA A 56 6.054 -3.478 8.374 1.00 0.00 C ATOM 811 C ALA A 56 4.961 -2.451 8.134 1.00 0.00 C ATOM 812 O ALA A 56 4.054 -2.671 7.331 1.00 0.00 O ATOM 813 CB ALA A 56 7.268 -3.167 7.511 1.00 0.00 C ATOM 0 H ALA A 56 4.758 -4.900 7.529 1.00 0.00 H new ATOM 0 HA ALA A 56 6.335 -3.419 9.425 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.606 -2.150 7.711 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.069 -3.868 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.000 -3.260 6.459 1.00 0.00 H new ATOM 819 N ALA A 57 5.072 -1.310 8.807 1.00 0.00 N ATOM 820 CA ALA A 57 4.113 -0.230 8.641 1.00 0.00 C ATOM 821 C ALA A 57 4.601 0.713 7.556 1.00 0.00 C ATOM 822 O ALA A 57 5.806 0.884 7.371 1.00 0.00 O ATOM 823 CB ALA A 57 3.915 0.518 9.950 1.00 0.00 C ATOM 0 H ALA A 57 5.819 -1.112 9.473 1.00 0.00 H new ATOM 0 HA ALA A 57 3.151 -0.649 8.347 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.194 1.322 9.804 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.543 -0.170 10.709 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.866 0.939 10.276 1.00 0.00 H new ATOM 829 N ILE A 58 3.673 1.313 6.828 1.00 0.00 N ATOM 830 CA ILE A 58 4.025 2.223 5.752 1.00 0.00 C ATOM 831 C ILE A 58 3.313 3.561 5.919 1.00 0.00 C ATOM 832 O ILE A 58 2.309 3.836 5.261 1.00 0.00 O ATOM 833 CB ILE A 58 3.669 1.598 4.393 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.856 0.078 4.455 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.529 2.200 3.299 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.319 -0.656 3.246 1.00 0.00 C ATOM 0 H ILE A 58 2.670 1.186 6.963 1.00 0.00 H new ATOM 0 HA ILE A 58 5.100 2.401 5.790 1.00 0.00 H new ATOM 0 HB ILE A 58 2.625 1.811 4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.918 -0.143 4.560 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.361 -0.303 5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.268 1.750 2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.359 3.276 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.580 2.008 3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.489 -1.726 3.365 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.250 -0.467 3.151 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.831 -0.305 2.350 1.00 0.00 H new ATOM 848 N PRO A 59 3.824 4.400 6.832 1.00 0.00 N ATOM 849 CA PRO A 59 3.245 5.714 7.135 1.00 0.00 C ATOM 850 C PRO A 59 3.258 6.678 5.956 1.00 0.00 C ATOM 851 O PRO A 59 2.643 7.743 6.019 1.00 0.00 O ATOM 852 CB PRO A 59 4.114 6.247 8.278 1.00 0.00 C ATOM 853 CG PRO A 59 5.382 5.470 8.194 1.00 0.00 C ATOM 854 CD PRO A 59 5.004 4.116 7.664 1.00 0.00 C ATOM 0 HA PRO A 59 2.189 5.621 7.390 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.298 7.316 8.168 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.627 6.105 9.243 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.098 5.961 7.535 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.855 5.388 9.173 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.811 3.672 7.081 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.771 3.419 8.469 1.00 0.00 H new ATOM 862 N MET A 60 3.920 6.305 4.872 1.00 0.00 N ATOM 863 CA MET A 60 3.946 7.153 3.690 1.00 0.00 C ATOM 864 C MET A 60 2.869 6.692 2.724 1.00 0.00 C ATOM 865 O MET A 60 2.248 7.486 2.020 1.00 0.00 O ATOM 866 CB MET A 60 5.322 7.105 3.019 1.00 0.00 C ATOM 867 CG MET A 60 6.434 7.706 3.866 1.00 0.00 C ATOM 868 SD MET A 60 8.005 7.807 2.985 1.00 0.00 S ATOM 869 CE MET A 60 7.691 9.182 1.880 1.00 0.00 C ATOM 0 H MET A 60 4.440 5.432 4.785 1.00 0.00 H new ATOM 0 HA MET A 60 3.754 8.185 3.984 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.570 6.068 2.791 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.272 7.637 2.069 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.139 8.704 4.190 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.565 7.105 4.766 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.627 9.504 1.424 1.00 0.00 H new ATOM 0 HE2 MET A 60 6.996 8.871 1.100 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.258 10.009 2.443 1.00 0.00 H new ATOM 879 N ARG A 61 2.670 5.380 2.708 1.00 0.00 N ATOM 880 CA ARG A 61 1.684 4.746 1.843 1.00 0.00 C ATOM 881 C ARG A 61 0.326 4.641 2.534 1.00 0.00 C ATOM 882 O ARG A 61 -0.460 3.739 2.251 1.00 0.00 O ATOM 883 CB ARG A 61 2.178 3.362 1.423 1.00 0.00 C ATOM 884 CG ARG A 61 3.516 3.400 0.699 1.00 0.00 C ATOM 885 CD ARG A 61 3.801 2.092 -0.014 1.00 0.00 C ATOM 886 NE ARG A 61 3.046 1.978 -1.257 1.00 0.00 N ATOM 887 CZ ARG A 61 3.298 2.709 -2.338 1.00 0.00 C ATOM 888 NH1 ARG A 61 4.281 3.598 -2.325 1.00 0.00 N ATOM 889 NH2 ARG A 61 2.566 2.552 -3.431 1.00 0.00 N ATOM 0 H ARG A 61 3.188 4.726 3.295 1.00 0.00 H new ATOM 0 HA ARG A 61 1.556 5.366 0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.268 2.731 2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 61 1.434 2.898 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.517 4.217 -0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.312 3.606 1.414 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.867 2.019 -0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.550 1.258 0.642 1.00 0.00 H new ATOM 0 HE ARG A 61 2.284 1.301 -1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.845 3.722 -1.485 1.00 0.00 H new ATOM 0 HH12 ARG A 61 4.473 4.158 -3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.808 1.870 -3.444 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.760 3.114 -4.260 1.00 0.00 H new ATOM 903 N GLY A 62 0.055 5.585 3.428 1.00 0.00 N ATOM 904 CA GLY A 62 -1.211 5.600 4.137 1.00 0.00 C ATOM 905 C GLY A 62 -1.384 4.418 5.068 1.00 0.00 C ATOM 906 O GLY A 62 -2.510 4.056 5.413 1.00 0.00 O ATOM 0 H GLY A 62 0.692 6.343 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.288 6.523 4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.026 5.607 3.413 1.00 0.00 H new ATOM 910 N ILE A 63 -0.276 3.818 5.486 1.00 0.00 N ATOM 911 CA ILE A 63 -0.327 2.678 6.391 1.00 0.00 C ATOM 912 C ILE A 63 0.408 2.998 7.693 1.00 0.00 C ATOM 913 O ILE A 63 1.635 2.958 7.748 1.00 0.00 O ATOM 914 CB ILE A 63 0.294 1.431 5.726 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.439 1.120 4.418 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.253 0.233 6.663 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.174 -0.018 3.630 1.00 0.00 C ATOM 0 H ILE A 63 0.665 4.101 5.214 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.372 2.468 6.619 1.00 0.00 H new ATOM 0 HB ILE A 63 1.340 1.642 5.504 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.477 0.876 4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.450 2.015 3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.697 -0.631 6.169 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.814 0.461 7.569 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.782 0.010 6.923 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.400 -0.179 2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.203 0.231 3.372 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.160 -0.926 4.232 1.00 0.00 H new ATOM 929 N THR A 64 -0.347 3.321 8.740 1.00 0.00 N ATOM 930 CA THR A 64 0.251 3.655 10.031 1.00 0.00 C ATOM 931 C THR A 64 0.469 2.412 10.883 1.00 0.00 C ATOM 932 O THR A 64 1.318 2.399 11.773 1.00 0.00 O ATOM 933 CB THR A 64 -0.620 4.661 10.782 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.932 4.158 10.962 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.724 5.997 10.081 1.00 0.00 C ATOM 0 H THR A 64 -1.366 3.359 8.721 1.00 0.00 H new ATOM 0 HA THR A 64 1.224 4.105 9.836 1.00 0.00 H new ATOM 0 HB THR A 64 -0.127 4.812 11.742 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.472 4.817 11.446 1.00 0.00 H new ATOM 0 HG21 THR A 64 -1.356 6.666 10.665 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.270 6.433 9.979 1.00 0.00 H new ATOM 0 HG23 THR A 64 -1.161 5.856 9.092 1.00 0.00 H new ATOM 943 N GLU A 65 -0.288 1.363 10.595 1.00 0.00 N ATOM 944 CA GLU A 65 -0.160 0.111 11.323 1.00 0.00 C ATOM 945 C GLU A 65 0.676 -0.860 10.506 1.00 0.00 C ATOM 946 O GLU A 65 0.525 -0.937 9.290 1.00 0.00 O ATOM 947 CB GLU A 65 -1.539 -0.490 11.606 1.00 0.00 C ATOM 948 CG GLU A 65 -2.279 0.187 12.747 1.00 0.00 C ATOM 949 CD GLU A 65 -1.905 -0.380 14.103 1.00 0.00 C ATOM 950 OE1 GLU A 65 -0.696 -0.570 14.354 1.00 0.00 O ATOM 951 OE2 GLU A 65 -2.820 -0.634 14.913 1.00 0.00 O ATOM 0 H GLU A 65 -0.997 1.355 9.862 1.00 0.00 H new ATOM 0 HA GLU A 65 0.331 0.302 12.277 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -2.146 -0.426 10.703 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.423 -1.549 11.838 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.063 1.255 12.732 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.353 0.077 12.595 1.00 0.00 H new ATOM 958 N PRO A 66 1.583 -1.603 11.149 1.00 0.00 N ATOM 959 CA PRO A 66 2.437 -2.547 10.435 1.00 0.00 C ATOM 960 C PRO A 66 1.622 -3.501 9.570 1.00 0.00 C ATOM 961 O PRO A 66 0.739 -4.204 10.061 1.00 0.00 O ATOM 962 CB PRO A 66 3.167 -3.296 11.550 1.00 0.00 C ATOM 963 CG PRO A 66 3.131 -2.373 12.722 1.00 0.00 C ATOM 964 CD PRO A 66 1.859 -1.576 12.595 1.00 0.00 C ATOM 0 HA PRO A 66 3.118 -2.049 9.745 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.676 -4.242 11.777 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.192 -3.530 11.263 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.148 -2.932 13.658 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.002 -1.717 12.727 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.046 -2.022 13.168 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.985 -0.557 12.961 1.00 0.00 H new ATOM 972 N GLU A 67 1.928 -3.514 8.276 1.00 0.00 N ATOM 973 CA GLU A 67 1.234 -4.371 7.325 1.00 0.00 C ATOM 974 C GLU A 67 2.227 -5.247 6.570 1.00 0.00 C ATOM 975 O GLU A 67 3.435 -5.012 6.614 1.00 0.00 O ATOM 976 CB GLU A 67 0.414 -3.531 6.340 1.00 0.00 C ATOM 977 CG GLU A 67 -0.661 -2.688 7.009 1.00 0.00 C ATOM 978 CD GLU A 67 -1.554 -1.974 6.013 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.257 -2.029 4.800 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.552 -1.360 6.445 1.00 0.00 O ATOM 0 H GLU A 67 2.658 -2.935 7.861 1.00 0.00 H new ATOM 0 HA GLU A 67 0.554 -5.016 7.881 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.086 -2.875 5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.055 -4.194 5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.273 -3.327 7.646 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.187 -1.952 7.658 1.00 0.00 H new ATOM 987 N ARG A 68 1.715 -6.268 5.896 1.00 0.00 N ATOM 988 CA ARG A 68 2.558 -7.197 5.152 1.00 0.00 C ATOM 989 C ARG A 68 3.185 -6.547 3.920 1.00 0.00 C ATOM 990 O ARG A 68 2.543 -5.794 3.191 1.00 0.00 O ATOM 991 CB ARG A 68 1.749 -8.425 4.746 1.00 0.00 C ATOM 992 CG ARG A 68 0.634 -8.129 3.760 1.00 0.00 C ATOM 993 CD ARG A 68 -0.278 -9.333 3.590 1.00 0.00 C ATOM 994 NE ARG A 68 -1.274 -9.126 2.542 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.439 -8.519 2.742 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.752 -8.059 3.947 1.00 0.00 N ATOM 997 NH2 ARG A 68 -3.291 -8.371 1.738 1.00 0.00 N ATOM 0 H ARG A 68 0.717 -6.475 5.849 1.00 0.00 H new ATOM 0 HA ARG A 68 3.374 -7.498 5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.422 -9.162 4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.319 -8.877 5.640 1.00 0.00 H new ATOM 0 HG2 ARG A 68 0.053 -7.275 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 68 1.061 -7.853 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.322 -10.211 3.350 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.783 -9.540 4.533 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.063 -9.467 1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -2.098 -8.171 4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -3.647 -7.593 4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.053 -8.723 0.811 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -4.185 -7.905 1.892 1.00 0.00 H new ATOM 1011 N VAL A 69 4.453 -6.881 3.707 1.00 0.00 N ATOM 1012 CA VAL A 69 5.226 -6.386 2.574 1.00 0.00 C ATOM 1013 C VAL A 69 6.189 -7.462 2.094 1.00 0.00 C ATOM 1014 O VAL A 69 6.241 -8.555 2.658 1.00 0.00 O ATOM 1015 CB VAL A 69 6.046 -5.137 2.936 1.00 0.00 C ATOM 1016 CG1 VAL A 69 5.130 -3.982 3.303 1.00 0.00 C ATOM 1017 CG2 VAL A 69 7.024 -5.453 4.059 1.00 0.00 C ATOM 0 H VAL A 69 4.977 -7.507 4.319 1.00 0.00 H new ATOM 0 HA VAL A 69 4.513 -6.124 1.793 1.00 0.00 H new ATOM 0 HB VAL A 69 6.625 -4.833 2.064 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.730 -3.108 3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.484 -3.747 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.517 -4.262 4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.597 -4.559 4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.473 -5.783 4.939 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.703 -6.243 3.739 1.00 0.00 H new ATOM 1027 N CYS A 70 6.972 -7.140 1.074 1.00 0.00 N ATOM 1028 CA CYS A 70 7.957 -8.066 0.547 1.00 0.00 C ATOM 1029 C CYS A 70 9.316 -7.765 1.167 1.00 0.00 C ATOM 1030 O CYS A 70 9.397 -7.068 2.178 1.00 0.00 O ATOM 1031 CB CYS A 70 8.025 -7.984 -0.978 1.00 0.00 C ATOM 1032 SG CYS A 70 9.141 -6.716 -1.612 1.00 0.00 S ATOM 0 H CYS A 70 6.942 -6.240 0.595 1.00 0.00 H new ATOM 0 HA CYS A 70 7.663 -9.083 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.338 -8.953 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 70 7.023 -7.794 -1.364 1.00 0.00 H new ATOM 0 HG CYS A 70 8.538 -5.564 -1.604 1.00 0.00 H new ATOM 1038 N ASP A 71 10.376 -8.301 0.583 1.00 0.00 N ATOM 1039 CA ASP A 71 11.718 -8.080 1.122 1.00 0.00 C ATOM 1040 C ASP A 71 12.302 -6.722 0.719 1.00 0.00 C ATOM 1041 O ASP A 71 12.893 -6.032 1.550 1.00 0.00 O ATOM 1042 CB ASP A 71 12.662 -9.207 0.705 1.00 0.00 C ATOM 1043 CG ASP A 71 12.285 -10.537 1.330 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.425 -10.543 2.236 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.847 -11.571 0.914 1.00 0.00 O ATOM 0 H ASP A 71 10.340 -8.885 -0.253 1.00 0.00 H new ATOM 0 HA ASP A 71 11.620 -8.077 2.208 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.652 -9.303 -0.381 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.681 -8.949 0.993 1.00 0.00 H new ATOM 1050 N ALA A 72 12.151 -6.337 -0.543 1.00 0.00 N ATOM 1051 CA ALA A 72 12.688 -5.060 -1.009 1.00 0.00 C ATOM 1052 C ALA A 72 11.960 -3.877 -0.378 1.00 0.00 C ATOM 1053 O ALA A 72 12.588 -2.909 0.050 1.00 0.00 O ATOM 1054 CB ALA A 72 12.613 -4.975 -2.526 1.00 0.00 C ATOM 0 H ALA A 72 11.667 -6.882 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 72 13.732 -5.010 -0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 72 13.017 -4.018 -2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.194 -5.786 -2.965 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.574 -5.060 -2.844 1.00 0.00 H new ATOM 1060 N CYS A 73 10.639 -3.962 -0.321 1.00 0.00 N ATOM 1061 CA CYS A 73 9.831 -2.900 0.260 1.00 0.00 C ATOM 1062 C CYS A 73 10.119 -2.769 1.748 1.00 0.00 C ATOM 1063 O CYS A 73 10.220 -1.659 2.271 1.00 0.00 O ATOM 1064 CB CYS A 73 8.349 -3.173 0.024 1.00 0.00 C ATOM 1065 SG CYS A 73 7.950 -3.549 -1.698 1.00 0.00 S ATOM 0 H CYS A 73 10.103 -4.757 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 73 10.091 -1.959 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 73 8.037 -4.008 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.773 -2.304 0.341 1.00 0.00 H new ATOM 0 HG CYS A 73 8.899 -3.109 -2.469 1.00 0.00 H new ATOM 1071 N TYR A 74 10.279 -3.898 2.424 1.00 0.00 N ATOM 1072 CA TYR A 74 10.587 -3.878 3.842 1.00 0.00 C ATOM 1073 C TYR A 74 11.863 -3.078 4.066 1.00 0.00 C ATOM 1074 O TYR A 74 11.958 -2.287 5.000 1.00 0.00 O ATOM 1075 CB TYR A 74 10.758 -5.302 4.378 1.00 0.00 C ATOM 1076 CG TYR A 74 11.002 -5.365 5.869 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.942 -5.415 6.767 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.295 -5.377 6.381 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.162 -5.473 8.130 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.523 -5.436 7.743 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.454 -5.484 8.613 1.00 0.00 C ATOM 1082 OH TYR A 74 11.678 -5.543 9.969 1.00 0.00 O ATOM 0 H TYR A 74 10.201 -4.830 2.016 1.00 0.00 H new ATOM 0 HA TYR A 74 9.762 -3.410 4.379 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.865 -5.880 4.140 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.592 -5.777 3.862 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.929 -5.408 6.393 1.00 0.00 H new ATOM 0 HD2 TYR A 74 13.135 -5.340 5.703 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.327 -5.510 8.814 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.533 -5.444 8.124 1.00 0.00 H new ATOM 0 HH TYR A 74 12.643 -5.544 10.141 1.00 0.00 H new ATOM 1092 N LEU A 75 12.839 -3.292 3.187 1.00 0.00 N ATOM 1093 CA LEU A 75 14.121 -2.597 3.262 1.00 0.00 C ATOM 1094 C LEU A 75 13.999 -1.118 2.905 1.00 0.00 C ATOM 1095 O LEU A 75 14.490 -0.252 3.628 1.00 0.00 O ATOM 1096 CB LEU A 75 15.130 -3.258 2.324 1.00 0.00 C ATOM 1097 CG LEU A 75 15.951 -4.392 2.940 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.466 -5.324 1.856 1.00 0.00 C ATOM 1099 CD2 LEU A 75 17.109 -3.829 3.753 1.00 0.00 C ATOM 0 H LEU A 75 12.765 -3.947 2.408 1.00 0.00 H new ATOM 0 HA LEU A 75 14.463 -2.666 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.595 -3.648 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.815 -2.494 1.957 1.00 0.00 H new ATOM 0 HG LEU A 75 15.306 -4.963 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 75 17.048 -6.125 2.311 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.623 -5.751 1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 75 17.097 -4.765 1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.683 -4.649 4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.754 -3.236 3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.720 -3.199 4.552 1.00 0.00 H new ATOM 1111 N ALA A 76 13.367 -0.835 1.765 1.00 0.00 N ATOM 1112 CA ALA A 76 13.216 0.541 1.294 1.00 0.00 C ATOM 1113 C ALA A 76 12.610 1.432 2.368 1.00 0.00 C ATOM 1114 O ALA A 76 13.170 2.477 2.696 1.00 0.00 O ATOM 1115 CB ALA A 76 12.383 0.578 0.022 1.00 0.00 C ATOM 0 H ALA A 76 12.953 -1.538 1.153 1.00 0.00 H new ATOM 0 HA ALA A 76 14.209 0.931 1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.280 1.609 -0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.875 -0.010 -0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.396 0.161 0.221 1.00 0.00 H new ATOM 1121 N LEU A 77 11.494 1.010 2.945 1.00 0.00 N ATOM 1122 CA LEU A 77 10.878 1.785 4.012 1.00 0.00 C ATOM 1123 C LEU A 77 11.826 1.785 5.199 1.00 0.00 C ATOM 1124 O LEU A 77 12.053 2.803 5.853 1.00 0.00 O ATOM 1125 CB LEU A 77 9.531 1.183 4.406 1.00 0.00 C ATOM 1126 CG LEU A 77 8.477 1.170 3.297 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.369 0.193 3.641 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.909 2.567 3.074 1.00 0.00 C ATOM 0 H LEU A 77 11.004 0.150 2.698 1.00 0.00 H new ATOM 0 HA LEU A 77 10.696 2.805 3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.693 0.160 4.744 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.136 1.741 5.255 1.00 0.00 H new ATOM 0 HG LEU A 77 8.953 0.847 2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.625 0.192 2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.787 -0.808 3.748 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.898 0.492 4.578 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.162 2.534 2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.446 2.923 3.994 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.713 3.245 2.787 1.00 0.00 H new