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 -162:sc= 1.04 USER MOD Set 1.2: A 43 CYS SG : rot -98:sc= -1.84 USER MOD Set 1.3: A 70 CYS SG : rot -90:sc= 1.28 USER MOD Set 1.4: A 73 CYS SG : rot -29:sc= -0.719 USER MOD Set 2.1: A 24 CYS SG : rot -150:sc= -1.9 USER MOD Set 2.2: A 27 CYS SG : rot -100:sc= -1.17 USER MOD Set 2.3: A 29 CYS SG : rot -96:sc= -0.851! USER MOD Set 2.4: A 48 CYS SG : rot -142:sc= 1.27 USER MOD Set 2.5: A 51 CYS SG : rot -137:sc= 0.76 USER MOD Single : A 25 ASN :FLIP amide:sc= -1.85 F(o=-2.6!,f=-1.8) 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= -0.156 X(o=-0.16,f=-0.19) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 42 ASN : amide:sc= -21.2! C(o=-21!,f=-24!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -78:sc= 1.05 USER MOD Single : A 54 HIS :FLIP no HE2:sc= -0.102 F(o=-1.2,f=-0.1) USER MOD Single : A 60 MET CE :methyl 166:sc=-0.00124 (180deg=-0.18) 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 2.378 -12.197 -13.140 1.00 0.00 N ATOM 296 CA ALA A 21 3.404 -12.533 -12.161 1.00 0.00 C ATOM 297 C ALA A 21 3.376 -14.022 -11.829 1.00 0.00 C ATOM 298 O ALA A 21 2.923 -14.425 -10.758 1.00 0.00 O ATOM 299 CB ALA A 21 3.223 -11.708 -10.896 1.00 0.00 C ATOM 0 HA ALA A 21 4.375 -12.299 -12.597 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.997 -11.972 -10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.299 -10.648 -11.139 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.243 -11.912 -10.466 1.00 0.00 H new ATOM 305 N PRO A 22 3.868 -14.858 -12.755 1.00 0.00 N ATOM 306 CA PRO A 22 3.909 -16.312 -12.574 1.00 0.00 C ATOM 307 C PRO A 22 4.983 -16.739 -11.580 1.00 0.00 C ATOM 308 O PRO A 22 4.976 -17.862 -11.078 1.00 0.00 O ATOM 309 CB PRO A 22 4.246 -16.831 -13.971 1.00 0.00 C ATOM 310 CG PRO A 22 5.012 -15.722 -14.604 1.00 0.00 C ATOM 311 CD PRO A 22 4.428 -14.448 -14.054 1.00 0.00 C ATOM 0 HA PRO A 22 2.973 -16.700 -12.172 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.837 -17.745 -13.923 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.344 -17.064 -14.537 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.074 -15.798 -14.370 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.922 -15.756 -15.690 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.188 -13.676 -13.937 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.660 -14.042 -14.712 1.00 0.00 H new ATOM 319 N ALA A 23 5.895 -15.820 -11.297 1.00 0.00 N ATOM 320 CA ALA A 23 6.977 -16.069 -10.354 1.00 0.00 C ATOM 321 C ALA A 23 7.116 -14.891 -9.402 1.00 0.00 C ATOM 322 O ALA A 23 6.699 -13.777 -9.721 1.00 0.00 O ATOM 323 CB ALA A 23 8.287 -16.320 -11.090 1.00 0.00 C ATOM 0 H ALA A 23 5.907 -14.888 -11.711 1.00 0.00 H new ATOM 0 HA ALA A 23 6.738 -16.962 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.081 -16.504 -10.367 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.179 -17.189 -11.739 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.539 -15.447 -11.692 1.00 0.00 H new ATOM 329 N CYS A 24 7.676 -15.139 -8.226 1.00 0.00 N ATOM 330 CA CYS A 24 7.838 -14.098 -7.224 1.00 0.00 C ATOM 331 C CYS A 24 8.732 -12.968 -7.718 1.00 0.00 C ATOM 332 O CYS A 24 9.878 -13.184 -8.113 1.00 0.00 O ATOM 333 CB CYS A 24 8.410 -14.692 -5.943 1.00 0.00 C ATOM 334 SG CYS A 24 8.103 -13.685 -4.479 1.00 0.00 S ATOM 0 H CYS A 24 8.026 -16.054 -7.943 1.00 0.00 H new ATOM 0 HA CYS A 24 6.853 -13.677 -7.024 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.981 -15.682 -5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.485 -14.825 -6.063 1.00 0.00 H new ATOM 0 HG CYS A 24 9.071 -13.851 -3.627 1.00 0.00 H new ATOM 340 N ASN A 25 8.190 -11.758 -7.672 1.00 0.00 N ATOM 341 CA ASN A 25 8.912 -10.564 -8.089 1.00 0.00 C ATOM 342 C ASN A 25 10.156 -10.347 -7.234 1.00 0.00 C ATOM 343 O ASN A 25 11.121 -9.722 -7.675 1.00 0.00 O ATOM 344 CB ASN A 25 7.995 -9.345 -7.995 1.00 0.00 C ATOM 345 CG ASN A 25 6.968 -9.309 -9.110 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.773 -9.816 -8.831 1.00 0.00 O flip ATOM 347 ND2 ASN A 25 7.250 -8.839 -10.212 1.00 0.00 N flip ATOM 0 H ASN A 25 7.241 -11.577 -7.346 1.00 0.00 H new ATOM 0 HA ASN A 25 9.231 -10.701 -9.122 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.483 -9.352 -7.033 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.597 -8.437 -8.029 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.182 -8.460 -10.382 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.552 -8.829 -10.956 1.00 0.00 H new ATOM 354 N GLY A 26 10.112 -10.829 -5.995 1.00 0.00 N ATOM 355 CA GLY A 26 11.228 -10.637 -5.087 1.00 0.00 C ATOM 356 C GLY A 26 12.334 -11.673 -5.211 1.00 0.00 C ATOM 357 O GLY A 26 13.498 -11.316 -5.397 1.00 0.00 O ATOM 0 H GLY A 26 9.325 -11.348 -5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.654 -9.649 -5.260 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.852 -10.647 -4.064 1.00 0.00 H new ATOM 361 N CYS A 27 11.992 -12.949 -5.071 1.00 0.00 N ATOM 362 CA CYS A 27 13.000 -14.007 -5.133 1.00 0.00 C ATOM 363 C CYS A 27 12.955 -14.793 -6.443 1.00 0.00 C ATOM 364 O CYS A 27 13.765 -15.693 -6.653 1.00 0.00 O ATOM 365 CB CYS A 27 12.836 -14.963 -3.951 1.00 0.00 C ATOM 366 SG CYS A 27 11.358 -16.001 -4.040 1.00 0.00 S ATOM 0 H CYS A 27 11.038 -13.276 -4.916 1.00 0.00 H new ATOM 0 HA CYS A 27 13.972 -13.517 -5.084 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.715 -15.605 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.804 -14.382 -3.029 1.00 0.00 H new ATOM 0 HG CYS A 27 10.429 -15.500 -3.281 1.00 0.00 H new ATOM 372 N GLY A 28 12.031 -14.445 -7.331 1.00 0.00 N ATOM 373 CA GLY A 28 11.946 -15.136 -8.608 1.00 0.00 C ATOM 374 C GLY A 28 11.445 -16.565 -8.497 1.00 0.00 C ATOM 375 O GLY A 28 11.480 -17.310 -9.475 1.00 0.00 O ATOM 0 H GLY A 28 11.344 -13.704 -7.194 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.283 -14.578 -9.269 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.931 -15.141 -9.075 1.00 0.00 H new ATOM 379 N CYS A 29 10.972 -16.958 -7.318 1.00 0.00 N ATOM 380 CA CYS A 29 10.466 -18.317 -7.138 1.00 0.00 C ATOM 381 C CYS A 29 9.141 -18.476 -7.870 1.00 0.00 C ATOM 382 O CYS A 29 8.354 -17.535 -7.955 1.00 0.00 O ATOM 383 CB CYS A 29 10.302 -18.658 -5.657 1.00 0.00 C ATOM 384 SG CYS A 29 8.857 -17.904 -4.875 1.00 0.00 S ATOM 0 H CYS A 29 10.928 -16.369 -6.487 1.00 0.00 H new ATOM 0 HA CYS A 29 11.194 -19.011 -7.558 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.234 -19.741 -5.551 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.197 -18.341 -5.122 1.00 0.00 H new ATOM 0 HG CYS A 29 9.212 -16.809 -4.271 1.00 0.00 H new ATOM 390 N VAL A 30 8.910 -19.664 -8.420 1.00 0.00 N ATOM 391 CA VAL A 30 7.688 -19.923 -9.171 1.00 0.00 C ATOM 392 C VAL A 30 6.515 -20.260 -8.263 1.00 0.00 C ATOM 393 O VAL A 30 6.664 -20.982 -7.276 1.00 0.00 O ATOM 394 CB VAL A 30 7.859 -21.079 -10.169 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.957 -20.871 -11.377 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.313 -21.226 -10.588 1.00 0.00 C ATOM 0 H VAL A 30 9.548 -20.457 -8.360 1.00 0.00 H new ATOM 0 HA VAL A 30 7.480 -18.998 -9.709 1.00 0.00 H new ATOM 0 HB VAL A 30 7.564 -22.006 -9.678 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.088 -21.697 -12.076 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.917 -20.832 -11.052 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.219 -19.934 -11.869 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.406 -22.051 -11.294 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.650 -20.304 -11.061 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.926 -21.429 -9.710 1.00 0.00 H new ATOM 406 N PHE A 31 5.347 -19.743 -8.613 1.00 0.00 N ATOM 407 CA PHE A 31 4.140 -20.000 -7.841 1.00 0.00 C ATOM 408 C PHE A 31 3.501 -21.313 -8.278 1.00 0.00 C ATOM 409 O PHE A 31 3.384 -21.604 -9.468 1.00 0.00 O ATOM 410 CB PHE A 31 3.137 -18.860 -8.003 1.00 0.00 C ATOM 411 CG PHE A 31 3.613 -17.549 -7.451 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.682 -17.343 -6.084 1.00 0.00 C ATOM 413 CD2 PHE A 31 3.980 -16.520 -8.300 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.109 -16.133 -5.575 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.410 -15.308 -7.796 1.00 0.00 C ATOM 416 CZ PHE A 31 4.473 -15.114 -6.431 1.00 0.00 C ATOM 0 H PHE A 31 5.209 -19.143 -9.426 1.00 0.00 H new ATOM 0 HA PHE A 31 4.421 -20.070 -6.790 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.910 -18.736 -9.062 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.206 -19.135 -7.508 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.399 -18.137 -5.409 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.930 -16.666 -9.369 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.158 -15.984 -4.506 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.696 -14.513 -8.469 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.806 -14.167 -6.034 1.00 0.00 H new ATOM 426 N THR A 32 3.095 -22.095 -7.290 1.00 0.00 N ATOM 427 CA THR A 32 2.469 -23.384 -7.531 1.00 0.00 C ATOM 428 C THR A 32 1.134 -23.485 -6.802 1.00 0.00 C ATOM 429 O THR A 32 0.826 -22.669 -5.934 1.00 0.00 O ATOM 430 CB THR A 32 3.401 -24.506 -7.073 1.00 0.00 C ATOM 431 OG1 THR A 32 3.493 -24.533 -5.659 1.00 0.00 O ATOM 432 CG2 THR A 32 4.805 -24.370 -7.623 1.00 0.00 C ATOM 0 H THR A 32 3.190 -21.855 -6.303 1.00 0.00 H new ATOM 0 HA THR A 32 2.282 -23.482 -8.600 1.00 0.00 H new ATOM 0 HB THR A 32 2.963 -25.427 -7.456 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.092 -25.258 -5.384 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.419 -25.196 -7.262 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.773 -24.391 -8.712 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.236 -23.426 -7.291 1.00 0.00 H new ATOM 440 N THR A 33 0.351 -24.496 -7.154 1.00 0.00 N ATOM 441 CA THR A 33 -0.947 -24.711 -6.528 1.00 0.00 C ATOM 442 C THR A 33 -0.848 -24.569 -5.013 1.00 0.00 C ATOM 443 O THR A 33 -1.724 -23.978 -4.382 1.00 0.00 O ATOM 444 CB THR A 33 -1.483 -26.099 -6.882 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.527 -26.278 -8.287 1.00 0.00 O ATOM 446 CG2 THR A 33 -2.874 -26.357 -6.343 1.00 0.00 C ATOM 0 H THR A 33 0.592 -25.181 -7.870 1.00 0.00 H new ATOM 0 HA THR A 33 -1.634 -23.954 -6.905 1.00 0.00 H new ATOM 0 HB THR A 33 -0.793 -26.803 -6.417 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.871 -27.172 -8.492 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.195 -27.359 -6.629 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.864 -26.276 -5.256 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.566 -25.623 -6.755 1.00 0.00 H new ATOM 454 N THR A 34 0.217 -25.114 -4.431 1.00 0.00 N ATOM 455 CA THR A 34 0.412 -25.039 -2.987 1.00 0.00 C ATOM 456 C THR A 34 0.751 -23.618 -2.546 1.00 0.00 C ATOM 457 O THR A 34 0.352 -23.193 -1.462 1.00 0.00 O ATOM 458 CB THR A 34 1.502 -26.012 -2.535 1.00 0.00 C ATOM 459 OG1 THR A 34 1.212 -27.327 -2.970 1.00 0.00 O ATOM 460 CG2 THR A 34 1.684 -26.050 -1.035 1.00 0.00 C ATOM 0 H THR A 34 0.954 -25.609 -4.934 1.00 0.00 H new ATOM 0 HA THR A 34 -0.527 -25.324 -2.512 1.00 0.00 H new ATOM 0 HB THR A 34 2.424 -25.644 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.922 -27.934 -2.673 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.472 -26.760 -0.782 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.960 -25.058 -0.677 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.751 -26.360 -0.563 1.00 0.00 H new ATOM 468 N VAL A 35 1.488 -22.880 -3.371 1.00 0.00 N ATOM 469 CA VAL A 35 1.858 -21.515 -3.019 1.00 0.00 C ATOM 470 C VAL A 35 0.846 -20.511 -3.540 1.00 0.00 C ATOM 471 O VAL A 35 0.688 -20.324 -4.746 1.00 0.00 O ATOM 472 CB VAL A 35 3.244 -21.127 -3.564 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.564 -19.680 -3.221 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.317 -22.057 -3.023 1.00 0.00 C ATOM 0 H VAL A 35 1.836 -23.199 -4.275 1.00 0.00 H new ATOM 0 HA VAL A 35 1.881 -21.488 -1.930 1.00 0.00 H new ATOM 0 HB VAL A 35 3.226 -21.228 -4.649 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.548 -19.422 -3.614 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.813 -19.026 -3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.561 -19.553 -2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.288 -21.763 -3.422 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.338 -21.995 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.096 -23.081 -3.323 1.00 0.00 H new ATOM 484 N ARG A 36 0.174 -19.865 -2.608 1.00 0.00 N ATOM 485 CA ARG A 36 -0.824 -18.859 -2.930 1.00 0.00 C ATOM 486 C ARG A 36 -0.158 -17.538 -3.294 1.00 0.00 C ATOM 487 O ARG A 36 0.917 -17.214 -2.789 1.00 0.00 O ATOM 488 CB ARG A 36 -1.768 -18.665 -1.743 1.00 0.00 C ATOM 489 CG ARG A 36 -2.515 -19.929 -1.358 1.00 0.00 C ATOM 490 CD ARG A 36 -3.529 -20.319 -2.419 1.00 0.00 C ATOM 491 NE ARG A 36 -4.307 -21.492 -2.027 1.00 0.00 N ATOM 492 CZ ARG A 36 -5.297 -21.458 -1.141 1.00 0.00 C ATOM 493 NH1 ARG A 36 -5.630 -20.312 -0.559 1.00 0.00 N ATOM 494 NH2 ARG A 36 -5.958 -22.568 -0.839 1.00 0.00 N ATOM 0 H ARG A 36 0.302 -20.020 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.398 -19.201 -3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.194 -18.314 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.489 -17.884 -1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.805 -20.743 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.023 -19.777 -0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.203 -19.482 -2.602 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.012 -20.523 -3.357 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.077 -22.388 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.126 -19.456 -0.792 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.390 -20.287 0.121 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.707 -23.449 -1.287 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.718 -22.540 -0.159 1.00 0.00 H new ATOM 508 N ARG A 37 -0.813 -16.771 -4.152 1.00 0.00 N ATOM 509 CA ARG A 37 -0.287 -15.475 -4.553 1.00 0.00 C ATOM 510 C ARG A 37 -0.795 -14.386 -3.625 1.00 0.00 C ATOM 511 O ARG A 37 -1.945 -14.409 -3.186 1.00 0.00 O ATOM 512 CB ARG A 37 -0.669 -15.146 -5.997 1.00 0.00 C ATOM 513 CG ARG A 37 0.215 -15.818 -7.034 1.00 0.00 C ATOM 514 CD ARG A 37 -0.242 -15.495 -8.449 1.00 0.00 C ATOM 515 NE ARG A 37 0.506 -16.251 -9.450 1.00 0.00 N ATOM 516 CZ ARG A 37 0.234 -17.510 -9.776 1.00 0.00 C ATOM 517 NH1 ARG A 37 -0.779 -18.144 -9.198 1.00 0.00 N ATOM 518 NH2 ARG A 37 0.974 -18.135 -10.684 1.00 0.00 N ATOM 0 H ARG A 37 -1.704 -17.021 -4.582 1.00 0.00 H new ATOM 0 HA ARG A 37 0.800 -15.523 -4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.703 -15.445 -6.166 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.622 -14.066 -6.138 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.247 -15.492 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.199 -16.897 -6.883 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.305 -15.717 -8.546 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.121 -14.428 -8.635 1.00 0.00 H new ATOM 0 HE ARG A 37 1.280 -15.787 -9.925 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.350 -17.665 -8.502 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.986 -19.111 -9.450 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.751 -17.649 -11.131 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.765 -19.102 -10.934 1.00 0.00 H new ATOM 532 N HIS A 38 0.074 -13.432 -3.341 1.00 0.00 N ATOM 533 CA HIS A 38 -0.273 -12.320 -2.474 1.00 0.00 C ATOM 534 C HIS A 38 0.313 -11.030 -3.019 1.00 0.00 C ATOM 535 O HIS A 38 1.133 -11.054 -3.935 1.00 0.00 O ATOM 536 CB HIS A 38 0.223 -12.569 -1.048 1.00 0.00 C ATOM 537 CG HIS A 38 -0.318 -13.828 -0.443 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.619 -13.955 0.000 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.272 -15.026 -0.219 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.804 -15.177 0.471 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.672 -15.845 0.347 1.00 0.00 N ATOM 0 H HIS A 38 1.028 -13.405 -3.700 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.359 -12.230 -2.446 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.312 -12.615 -1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.057 -11.723 -0.420 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.295 -15.288 -0.444 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.724 -15.562 0.886 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.523 -16.814 0.627 1.00 0.00 H new ATOM 550 N HIS A 39 -0.116 -9.907 -2.476 1.00 0.00 N ATOM 551 CA HIS A 39 0.368 -8.619 -2.943 1.00 0.00 C ATOM 552 C HIS A 39 0.974 -7.811 -1.806 1.00 0.00 C ATOM 553 O HIS A 39 0.475 -7.835 -0.681 1.00 0.00 O ATOM 554 CB HIS A 39 -0.779 -7.842 -3.591 1.00 0.00 C ATOM 555 CG HIS A 39 -1.395 -8.553 -4.758 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.451 -9.432 -4.631 1.00 0.00 N ATOM 557 CD2 HIS A 39 -1.096 -8.515 -6.078 1.00 0.00 C ATOM 558 CE1 HIS A 39 -2.774 -9.903 -5.823 1.00 0.00 C ATOM 559 NE2 HIS A 39 -1.968 -9.362 -6.718 1.00 0.00 N ATOM 0 H HIS A 39 -0.794 -9.858 -1.716 1.00 0.00 H new ATOM 0 HA HIS A 39 1.151 -8.794 -3.681 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.549 -7.653 -2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.410 -6.871 -3.920 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.317 -7.928 -6.542 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.563 -10.610 -6.030 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.989 -9.543 -7.722 1.00 0.00 H new ATOM 568 N CYS A 40 2.031 -7.066 -2.114 1.00 0.00 N ATOM 569 CA CYS A 40 2.691 -6.210 -1.142 1.00 0.00 C ATOM 570 C CYS A 40 2.044 -4.826 -1.199 1.00 0.00 C ATOM 571 O CYS A 40 1.723 -4.327 -2.275 1.00 0.00 O ATOM 572 CB CYS A 40 4.186 -6.127 -1.462 1.00 0.00 C ATOM 573 SG CYS A 40 5.079 -4.869 -0.527 1.00 0.00 S ATOM 0 H CYS A 40 2.451 -7.041 -3.043 1.00 0.00 H new ATOM 0 HA CYS A 40 2.582 -6.617 -0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.641 -7.098 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.307 -5.925 -2.526 1.00 0.00 H new ATOM 0 HG CYS A 40 6.210 -4.612 -1.115 1.00 0.00 H new ATOM 579 N ARG A 41 1.813 -4.233 -0.029 1.00 0.00 N ATOM 580 CA ARG A 41 1.154 -2.929 0.054 1.00 0.00 C ATOM 581 C ARG A 41 2.059 -1.787 -0.397 1.00 0.00 C ATOM 582 O ARG A 41 1.627 -0.637 -0.473 1.00 0.00 O ATOM 583 CB ARG A 41 0.674 -2.679 1.484 1.00 0.00 C ATOM 584 CG ARG A 41 -0.375 -3.674 1.945 1.00 0.00 C ATOM 585 CD ARG A 41 -1.651 -3.546 1.128 1.00 0.00 C ATOM 586 NE ARG A 41 -2.259 -2.224 1.264 1.00 0.00 N ATOM 587 CZ ARG A 41 -2.811 -1.778 2.388 1.00 0.00 C ATOM 588 NH1 ARG A 41 -2.827 -2.542 3.472 1.00 0.00 N ATOM 589 NH2 ARG A 41 -3.350 -0.567 2.428 1.00 0.00 N ATOM 0 H ARG A 41 2.071 -4.633 0.873 1.00 0.00 H new ATOM 0 HA ARG A 41 0.303 -2.954 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.528 -2.722 2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.264 -1.671 1.552 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.017 -4.687 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.597 -3.510 2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.430 -3.737 0.078 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.363 -4.307 1.447 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.260 -1.609 0.450 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.415 -3.475 3.445 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.251 -2.197 4.333 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.341 0.023 1.596 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.773 -0.225 3.291 1.00 0.00 H new ATOM 603 N ASN A 42 3.309 -2.106 -0.687 1.00 0.00 N ATOM 604 CA ASN A 42 4.273 -1.105 -1.123 1.00 0.00 C ATOM 605 C ASN A 42 4.486 -1.144 -2.634 1.00 0.00 C ATOM 606 O ASN A 42 4.055 -0.239 -3.348 1.00 0.00 O ATOM 607 CB ASN A 42 5.599 -1.313 -0.391 1.00 0.00 C ATOM 608 CG ASN A 42 5.505 -0.954 1.075 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.027 0.122 1.428 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.958 -1.852 1.940 1.00 0.00 N ATOM 0 H ASN A 42 3.683 -3.053 -0.629 1.00 0.00 H new ATOM 0 HA ASN A 42 3.873 -0.121 -0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.907 -2.354 -0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.372 -0.706 -0.863 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.917 -1.662 2.941 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.347 -2.733 1.604 1.00 0.00 H new ATOM 617 N CYS A 43 5.167 -2.175 -3.118 1.00 0.00 N ATOM 618 CA CYS A 43 5.445 -2.293 -4.545 1.00 0.00 C ATOM 619 C CYS A 43 4.223 -2.765 -5.328 1.00 0.00 C ATOM 620 O CYS A 43 4.099 -2.499 -6.523 1.00 0.00 O ATOM 621 CB CYS A 43 6.621 -3.245 -4.784 1.00 0.00 C ATOM 622 SG CYS A 43 6.318 -4.953 -4.272 1.00 0.00 S ATOM 0 H CYS A 43 5.535 -2.937 -2.549 1.00 0.00 H new ATOM 0 HA CYS A 43 5.707 -1.299 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.870 -3.236 -5.845 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.492 -2.868 -4.249 1.00 0.00 H new ATOM 0 HG CYS A 43 6.843 -5.154 -3.100 1.00 0.00 H new ATOM 628 N GLY A 44 3.314 -3.457 -4.648 1.00 0.00 N ATOM 629 CA GLY A 44 2.111 -3.937 -5.303 1.00 0.00 C ATOM 630 C GLY A 44 2.371 -5.112 -6.224 1.00 0.00 C ATOM 631 O GLY A 44 1.591 -5.379 -7.139 1.00 0.00 O ATOM 0 H GLY A 44 3.388 -3.693 -3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.383 -4.229 -4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.666 -3.124 -5.876 1.00 0.00 H new ATOM 635 N TYR A 45 3.463 -5.822 -5.975 1.00 0.00 N ATOM 636 CA TYR A 45 3.822 -6.985 -6.776 1.00 0.00 C ATOM 637 C TYR A 45 3.397 -8.266 -6.072 1.00 0.00 C ATOM 638 O TYR A 45 3.103 -8.262 -4.876 1.00 0.00 O ATOM 639 CB TYR A 45 5.327 -7.023 -7.047 1.00 0.00 C ATOM 640 CG TYR A 45 5.854 -5.813 -7.785 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.198 -5.314 -8.902 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.013 -5.175 -7.364 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.681 -4.211 -9.579 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.504 -4.070 -8.036 1.00 0.00 C ATOM 645 CZ TYR A 45 6.835 -3.592 -9.144 1.00 0.00 C ATOM 646 OH TYR A 45 7.319 -2.493 -9.817 1.00 0.00 O ATOM 0 H TYR A 45 4.118 -5.612 -5.222 1.00 0.00 H new ATOM 0 HA TYR A 45 3.299 -6.907 -7.729 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.854 -7.113 -6.097 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.558 -7.917 -7.626 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.295 -5.796 -9.247 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.540 -5.547 -6.498 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.157 -3.835 -10.445 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.406 -3.584 -7.695 1.00 0.00 H new ATOM 0 HH TYR A 45 8.138 -2.177 -9.381 1.00 0.00 H new ATOM 656 N VAL A 46 3.363 -9.359 -6.820 1.00 0.00 N ATOM 657 CA VAL A 46 2.968 -10.636 -6.248 1.00 0.00 C ATOM 658 C VAL A 46 4.130 -11.280 -5.503 1.00 0.00 C ATOM 659 O VAL A 46 5.229 -11.421 -6.042 1.00 0.00 O ATOM 660 CB VAL A 46 2.444 -11.616 -7.313 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.016 -12.923 -6.660 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.292 -10.996 -8.088 1.00 0.00 C ATOM 0 H VAL A 46 3.601 -9.388 -7.811 1.00 0.00 H new ATOM 0 HA VAL A 46 2.157 -10.424 -5.551 1.00 0.00 H new ATOM 0 HB VAL A 46 3.248 -11.830 -8.017 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.647 -13.608 -7.424 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.869 -13.372 -6.151 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.225 -12.726 -5.937 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.935 -11.703 -8.836 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.481 -10.753 -7.402 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.634 -10.087 -8.582 1.00 0.00 H new ATOM 672 N LEU A 47 3.876 -11.678 -4.262 1.00 0.00 N ATOM 673 CA LEU A 47 4.893 -12.323 -3.439 1.00 0.00 C ATOM 674 C LEU A 47 4.340 -13.597 -2.816 1.00 0.00 C ATOM 675 O LEU A 47 3.218 -13.610 -2.307 1.00 0.00 O ATOM 676 CB LEU A 47 5.361 -11.409 -2.294 1.00 0.00 C ATOM 677 CG LEU A 47 6.120 -10.133 -2.677 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.529 -10.458 -3.144 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.375 -9.335 -3.733 1.00 0.00 C ATOM 0 H LEU A 47 2.972 -11.565 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 47 5.735 -12.545 -4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.485 -11.119 -1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.000 -11.996 -1.634 1.00 0.00 H new ATOM 0 HG LEU A 47 6.189 -9.514 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.046 -9.536 -3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.071 -10.960 -2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.482 -11.111 -4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.943 -8.438 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.251 -9.943 -4.629 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.395 -9.050 -3.350 1.00 0.00 H new ATOM 691 N CYS A 48 5.140 -14.653 -2.812 1.00 0.00 N ATOM 692 CA CYS A 48 4.723 -15.901 -2.197 1.00 0.00 C ATOM 693 C CYS A 48 4.760 -15.731 -0.686 1.00 0.00 C ATOM 694 O CYS A 48 5.198 -14.690 -0.197 1.00 0.00 O ATOM 695 CB CYS A 48 5.633 -17.050 -2.632 1.00 0.00 C ATOM 696 SG CYS A 48 7.290 -16.990 -1.914 1.00 0.00 S ATOM 0 H CYS A 48 6.073 -14.670 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 48 3.710 -16.146 -2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.164 -17.995 -2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.719 -17.040 -3.719 1.00 0.00 H new ATOM 0 HG CYS A 48 8.160 -17.385 -2.796 1.00 0.00 H new ATOM 702 N GLY A 49 4.302 -16.725 0.064 1.00 0.00 N ATOM 703 CA GLY A 49 4.308 -16.596 1.508 1.00 0.00 C ATOM 704 C GLY A 49 5.667 -16.199 2.047 1.00 0.00 C ATOM 705 O GLY A 49 5.781 -15.229 2.793 1.00 0.00 O ATOM 0 H GLY A 49 3.932 -17.605 -0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.570 -15.851 1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.005 -17.542 1.956 1.00 0.00 H new ATOM 709 N ASP A 50 6.692 -16.960 1.666 1.00 0.00 N ATOM 710 CA ASP A 50 8.063 -16.709 2.114 1.00 0.00 C ATOM 711 C ASP A 50 8.543 -15.299 1.788 1.00 0.00 C ATOM 712 O ASP A 50 9.282 -14.686 2.556 1.00 0.00 O ATOM 713 CB ASP A 50 9.021 -17.727 1.502 1.00 0.00 C ATOM 714 CG ASP A 50 8.903 -19.093 2.143 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.064 -19.249 3.055 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.648 -20.007 1.733 1.00 0.00 O ATOM 0 H ASP A 50 6.598 -17.762 1.043 1.00 0.00 H new ATOM 0 HA ASP A 50 8.056 -16.811 3.199 1.00 0.00 H new ATOM 0 HB2 ASP A 50 8.822 -17.812 0.434 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.044 -17.367 1.607 1.00 0.00 H new ATOM 721 N CYS A 51 8.116 -14.797 0.639 1.00 0.00 N ATOM 722 CA CYS A 51 8.499 -13.463 0.199 1.00 0.00 C ATOM 723 C CYS A 51 7.553 -12.410 0.754 1.00 0.00 C ATOM 724 O CYS A 51 7.754 -11.212 0.557 1.00 0.00 O ATOM 725 CB CYS A 51 8.530 -13.396 -1.325 1.00 0.00 C ATOM 726 SG CYS A 51 10.143 -13.798 -2.031 1.00 0.00 S ATOM 0 H CYS A 51 7.503 -15.294 -0.007 1.00 0.00 H new ATOM 0 HA CYS A 51 9.498 -13.255 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.785 -14.083 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.243 -12.394 -1.643 1.00 0.00 H new ATOM 0 HG CYS A 51 10.420 -12.960 -2.986 1.00 0.00 H new ATOM 732 N SER A 52 6.529 -12.865 1.464 1.00 0.00 N ATOM 733 CA SER A 52 5.553 -11.976 2.069 1.00 0.00 C ATOM 734 C SER A 52 5.340 -12.371 3.528 1.00 0.00 C ATOM 735 O SER A 52 4.288 -12.103 4.107 1.00 0.00 O ATOM 736 CB SER A 52 4.231 -12.038 1.300 1.00 0.00 C ATOM 737 OG SER A 52 3.570 -13.274 1.515 1.00 0.00 O ATOM 0 H SER A 52 6.354 -13.855 1.635 1.00 0.00 H new ATOM 0 HA SER A 52 5.925 -10.952 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.586 -11.218 1.615 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.420 -11.904 0.235 1.00 0.00 H new ATOM 0 HG SER A 52 3.988 -13.969 0.965 1.00 0.00 H new ATOM 743 N ARG A 53 6.361 -12.995 4.120 1.00 0.00 N ATOM 744 CA ARG A 53 6.297 -13.409 5.519 1.00 0.00 C ATOM 745 C ARG A 53 6.628 -12.246 6.448 1.00 0.00 C ATOM 746 O ARG A 53 6.345 -12.302 7.644 1.00 0.00 O ATOM 747 CB ARG A 53 7.254 -14.574 5.805 1.00 0.00 C ATOM 748 CG ARG A 53 6.820 -15.904 5.211 1.00 0.00 C ATOM 749 CD ARG A 53 7.717 -17.046 5.674 1.00 0.00 C ATOM 750 NE ARG A 53 7.502 -17.384 7.081 1.00 0.00 N ATOM 751 CZ ARG A 53 6.555 -18.215 7.506 1.00 0.00 C ATOM 752 NH1 ARG A 53 5.724 -18.773 6.640 1.00 0.00 N ATOM 753 NH2 ARG A 53 6.438 -18.485 8.798 1.00 0.00 N ATOM 0 H ARG A 53 7.238 -13.223 3.652 1.00 0.00 H new ATOM 0 HA ARG A 53 5.276 -13.740 5.706 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.241 -14.321 5.417 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.356 -14.688 6.884 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.789 -16.112 5.497 1.00 0.00 H new ATOM 0 HG3 ARG A 53 6.842 -15.842 4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.529 -17.926 5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.761 -16.769 5.524 1.00 0.00 H new ATOM 0 HE ARG A 53 8.114 -16.957 7.776 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.810 -18.566 5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.998 -19.410 6.968 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.075 -18.055 9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.711 -19.123 9.122 1.00 0.00 H new ATOM 767 N HIS A 54 7.242 -11.195 5.908 1.00 0.00 N ATOM 768 CA HIS A 54 7.614 -10.042 6.723 1.00 0.00 C ATOM 769 C HIS A 54 6.426 -9.123 6.958 1.00 0.00 C ATOM 770 O HIS A 54 5.398 -9.228 6.290 1.00 0.00 O ATOM 771 CB HIS A 54 8.735 -9.246 6.055 1.00 0.00 C ATOM 772 CG HIS A 54 10.037 -9.974 5.988 1.00 0.00 C ATOM 773 ND1 HIS A 54 10.538 -10.806 5.046 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 11.001 -9.883 6.968 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 11.783 -11.200 5.469 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 12.038 -10.627 6.632 1.00 0.00 N flip ATOM 0 H HIS A 54 7.490 -11.118 4.922 1.00 0.00 H new ATOM 0 HA HIS A 54 7.960 -10.425 7.683 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.426 -8.980 5.044 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.879 -8.313 6.600 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.076 -11.088 4.182 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.921 -9.295 7.870 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.445 -11.868 4.939 1.00 0.00 H new ATOM 785 N ARG A 55 6.589 -8.215 7.910 1.00 0.00 N ATOM 786 CA ARG A 55 5.546 -7.258 8.240 1.00 0.00 C ATOM 787 C ARG A 55 6.161 -5.900 8.574 1.00 0.00 C ATOM 788 O ARG A 55 7.146 -5.816 9.307 1.00 0.00 O ATOM 789 CB ARG A 55 4.710 -7.770 9.412 1.00 0.00 C ATOM 790 CG ARG A 55 4.081 -9.133 9.162 1.00 0.00 C ATOM 791 CD ARG A 55 3.166 -9.528 10.309 1.00 0.00 C ATOM 792 NE ARG A 55 2.619 -10.872 10.153 1.00 0.00 N ATOM 793 CZ ARG A 55 1.727 -11.396 10.990 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.287 -10.685 12.020 1.00 0.00 N ATOM 795 NH2 ARG A 55 1.273 -12.627 10.800 1.00 0.00 N ATOM 0 H ARG A 55 7.437 -8.122 8.468 1.00 0.00 H new ATOM 0 HA ARG A 55 4.893 -7.139 7.375 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.340 -7.827 10.299 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.921 -7.049 9.627 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.515 -9.111 8.231 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.863 -9.882 9.041 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.719 -9.471 11.246 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.347 -8.812 10.379 1.00 0.00 H new ATOM 0 HE ARG A 55 2.936 -11.437 9.365 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.632 -9.737 12.170 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.603 -11.086 12.662 1.00 0.00 H new ATOM 0 HH21 ARG A 55 1.607 -13.177 10.009 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.589 -13.024 11.445 1.00 0.00 H new ATOM 809 N ALA A 56 5.574 -4.848 8.032 1.00 0.00 N ATOM 810 CA ALA A 56 6.069 -3.496 8.277 1.00 0.00 C ATOM 811 C ALA A 56 4.995 -2.450 8.025 1.00 0.00 C ATOM 812 O ALA A 56 4.098 -2.656 7.208 1.00 0.00 O ATOM 813 CB ALA A 56 7.288 -3.215 7.413 1.00 0.00 C ATOM 0 H ALA A 56 4.758 -4.898 7.422 1.00 0.00 H new ATOM 0 HA ALA A 56 6.353 -3.434 9.328 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.646 -2.204 7.606 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.075 -3.930 7.651 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.018 -3.309 6.361 1.00 0.00 H new ATOM 819 N ALA A 57 5.107 -1.311 8.700 1.00 0.00 N ATOM 820 CA ALA A 57 4.162 -0.222 8.514 1.00 0.00 C ATOM 821 C ALA A 57 4.653 0.675 7.390 1.00 0.00 C ATOM 822 O ALA A 57 5.850 0.720 7.107 1.00 0.00 O ATOM 823 CB ALA A 57 3.992 0.567 9.805 1.00 0.00 C ATOM 0 H ALA A 57 5.843 -1.120 9.380 1.00 0.00 H new ATOM 0 HA ALA A 57 3.187 -0.629 8.247 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.281 1.378 9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.620 -0.093 10.588 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.954 0.982 10.107 1.00 0.00 H new ATOM 829 N ILE A 58 3.736 1.377 6.740 1.00 0.00 N ATOM 830 CA ILE A 58 4.087 2.255 5.638 1.00 0.00 C ATOM 831 C ILE A 58 3.444 3.625 5.814 1.00 0.00 C ATOM 832 O ILE A 58 2.393 3.911 5.239 1.00 0.00 O ATOM 833 CB ILE A 58 3.640 1.637 4.307 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.793 0.114 4.366 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.447 2.219 3.162 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.216 -0.602 3.166 1.00 0.00 C ATOM 0 H ILE A 58 2.740 1.354 6.959 1.00 0.00 H new ATOM 0 HA ILE A 58 5.170 2.378 5.630 1.00 0.00 H new ATOM 0 HB ILE A 58 2.590 1.873 4.135 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.851 -0.133 4.451 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.306 -0.257 5.268 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.120 1.772 2.223 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.297 3.298 3.122 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.505 2.005 3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.362 -1.676 3.279 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.150 -0.386 3.091 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.720 -0.261 2.262 1.00 0.00 H new ATOM 848 N PRO A 59 4.061 4.483 6.639 1.00 0.00 N ATOM 849 CA PRO A 59 3.546 5.825 6.925 1.00 0.00 C ATOM 850 C PRO A 59 3.558 6.762 5.720 1.00 0.00 C ATOM 851 O PRO A 59 2.987 7.852 5.777 1.00 0.00 O ATOM 852 CB PRO A 59 4.458 6.337 8.041 1.00 0.00 C ATOM 853 CG PRO A 59 5.712 5.547 7.910 1.00 0.00 C ATOM 854 CD PRO A 59 5.305 4.199 7.376 1.00 0.00 C ATOM 0 HA PRO A 59 2.493 5.789 7.206 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.651 7.404 7.934 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.002 6.193 9.020 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.413 6.038 7.235 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.213 5.449 8.873 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.070 3.778 6.724 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.141 3.482 8.180 1.00 0.00 H new ATOM 862 N MET A 60 4.169 6.337 4.619 1.00 0.00 N ATOM 863 CA MET A 60 4.185 7.158 3.411 1.00 0.00 C ATOM 864 C MET A 60 2.962 6.826 2.573 1.00 0.00 C ATOM 865 O MET A 60 2.354 7.696 1.949 1.00 0.00 O ATOM 866 CB MET A 60 5.459 6.907 2.598 1.00 0.00 C ATOM 867 CG MET A 60 6.734 7.345 3.300 1.00 0.00 C ATOM 868 SD MET A 60 8.181 7.238 2.229 1.00 0.00 S ATOM 869 CE MET A 60 7.923 8.653 1.160 1.00 0.00 C ATOM 0 H MET A 60 4.653 5.443 4.536 1.00 0.00 H new ATOM 0 HA MET A 60 4.168 8.210 3.695 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.529 5.844 2.369 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.381 7.433 1.647 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.619 8.371 3.649 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.892 6.724 4.182 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.841 8.869 0.614 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.124 8.433 0.452 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.647 9.518 1.762 1.00 0.00 H new ATOM 879 N ARG A 61 2.614 5.548 2.577 1.00 0.00 N ATOM 880 CA ARG A 61 1.466 5.051 1.835 1.00 0.00 C ATOM 881 C ARG A 61 0.184 5.217 2.653 1.00 0.00 C ATOM 882 O ARG A 61 -0.895 4.795 2.235 1.00 0.00 O ATOM 883 CB ARG A 61 1.677 3.578 1.486 1.00 0.00 C ATOM 884 CG ARG A 61 3.009 3.299 0.802 1.00 0.00 C ATOM 885 CD ARG A 61 3.102 3.958 -0.563 1.00 0.00 C ATOM 886 NE ARG A 61 2.257 3.301 -1.554 1.00 0.00 N ATOM 887 CZ ARG A 61 2.499 3.329 -2.861 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.552 3.986 -3.331 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.689 2.704 -3.700 1.00 0.00 N ATOM 0 H ARG A 61 3.119 4.828 3.094 1.00 0.00 H new ATOM 0 HA ARG A 61 1.366 5.629 0.916 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.615 2.984 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.867 3.248 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.822 3.658 1.433 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.141 2.223 0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.812 5.005 -0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.138 3.940 -0.903 1.00 0.00 H new ATOM 0 HE ARG A 61 1.436 2.792 -1.226 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.178 4.471 -2.689 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.735 4.005 -4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.877 2.199 -3.344 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.877 2.727 -4.702 1.00 0.00 H new ATOM 903 N GLY A 62 0.320 5.841 3.821 1.00 0.00 N ATOM 904 CA GLY A 62 -0.822 6.066 4.689 1.00 0.00 C ATOM 905 C GLY A 62 -1.011 4.955 5.698 1.00 0.00 C ATOM 906 O GLY A 62 -1.981 4.950 6.455 1.00 0.00 O ATOM 0 H GLY A 62 1.205 6.196 4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.694 7.012 5.215 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.723 6.158 4.082 1.00 0.00 H new ATOM 910 N ILE A 63 -0.080 4.009 5.707 1.00 0.00 N ATOM 911 CA ILE A 63 -0.139 2.882 6.621 1.00 0.00 C ATOM 912 C ILE A 63 0.685 3.176 7.873 1.00 0.00 C ATOM 913 O ILE A 63 1.906 3.017 7.877 1.00 0.00 O ATOM 914 CB ILE A 63 0.392 1.615 5.916 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.435 1.339 4.656 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.368 0.409 6.844 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.174 0.295 3.746 1.00 0.00 C ATOM 0 H ILE A 63 0.729 4.003 5.086 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.174 2.716 6.919 1.00 0.00 H new ATOM 0 HB ILE A 63 1.430 1.790 5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.433 1.014 4.951 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.554 2.269 4.099 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.748 -0.465 6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.994 0.607 7.714 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.655 0.220 7.168 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.467 0.153 2.876 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.160 0.627 3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.268 -0.648 4.285 1.00 0.00 H new ATOM 929 N THR A 64 0.008 3.613 8.932 1.00 0.00 N ATOM 930 CA THR A 64 0.678 3.940 10.187 1.00 0.00 C ATOM 931 C THR A 64 0.877 2.701 11.051 1.00 0.00 C ATOM 932 O THR A 64 1.717 2.690 11.951 1.00 0.00 O ATOM 933 CB THR A 64 -0.109 5.003 10.953 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.409 4.536 11.271 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.259 6.299 10.186 1.00 0.00 C ATOM 0 H THR A 64 -1.003 3.749 8.946 1.00 0.00 H new ATOM 0 HA THR A 64 1.663 4.339 9.944 1.00 0.00 H new ATOM 0 HB THR A 64 0.469 5.197 11.856 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.895 5.231 11.762 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.827 7.012 10.784 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.727 6.710 9.970 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.785 6.109 9.251 1.00 0.00 H new ATOM 943 N GLU A 65 0.121 1.651 10.758 1.00 0.00 N ATOM 944 CA GLU A 65 0.241 0.403 11.498 1.00 0.00 C ATOM 945 C GLU A 65 1.001 -0.610 10.656 1.00 0.00 C ATOM 946 O GLU A 65 0.900 -0.604 9.429 1.00 0.00 O ATOM 947 CB GLU A 65 -1.137 -0.141 11.876 1.00 0.00 C ATOM 948 CG GLU A 65 -2.048 0.896 12.512 1.00 0.00 C ATOM 949 CD GLU A 65 -2.581 0.456 13.862 1.00 0.00 C ATOM 950 OE1 GLU A 65 -1.916 -0.371 14.522 1.00 0.00 O ATOM 951 OE2 GLU A 65 -3.661 0.941 14.260 1.00 0.00 O ATOM 0 H GLU A 65 -0.579 1.639 10.016 1.00 0.00 H new ATOM 0 HA GLU A 65 0.789 0.590 12.421 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.620 -0.537 10.982 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.012 -0.975 12.567 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.501 1.832 12.629 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.885 1.098 11.843 1.00 0.00 H new ATOM 958 N PRO A 66 1.790 -1.482 11.293 1.00 0.00 N ATOM 959 CA PRO A 66 2.578 -2.483 10.575 1.00 0.00 C ATOM 960 C PRO A 66 1.704 -3.388 9.717 1.00 0.00 C ATOM 961 O PRO A 66 0.765 -4.015 10.208 1.00 0.00 O ATOM 962 CB PRO A 66 3.273 -3.279 11.686 1.00 0.00 C ATOM 963 CG PRO A 66 2.532 -2.940 12.940 1.00 0.00 C ATOM 964 CD PRO A 66 1.992 -1.552 12.744 1.00 0.00 C ATOM 0 HA PRO A 66 3.281 -2.025 9.879 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.236 -4.350 11.485 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.325 -3.006 11.765 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.725 -3.650 13.120 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.192 -2.982 13.806 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.061 -1.400 13.290 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.693 -0.793 13.092 1.00 0.00 H new ATOM 972 N GLU A 67 2.016 -3.435 8.425 1.00 0.00 N ATOM 973 CA GLU A 67 1.265 -4.244 7.475 1.00 0.00 C ATOM 974 C GLU A 67 2.196 -5.173 6.697 1.00 0.00 C ATOM 975 O GLU A 67 3.417 -5.029 6.750 1.00 0.00 O ATOM 976 CB GLU A 67 0.495 -3.336 6.516 1.00 0.00 C ATOM 977 CG GLU A 67 -0.508 -2.433 7.216 1.00 0.00 C ATOM 978 CD GLU A 67 -1.612 -3.209 7.907 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.864 -4.366 7.512 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.231 -2.654 8.841 1.00 0.00 O ATOM 0 H GLU A 67 2.791 -2.917 8.011 1.00 0.00 H new ATOM 0 HA GLU A 67 0.557 -4.862 8.027 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.204 -2.720 5.963 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.029 -3.952 5.786 1.00 0.00 H new ATOM 0 HG2 GLU A 67 0.013 -1.819 7.950 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.949 -1.753 6.487 1.00 0.00 H new ATOM 987 N ARG A 68 1.615 -6.135 5.990 1.00 0.00 N ATOM 988 CA ARG A 68 2.391 -7.101 5.217 1.00 0.00 C ATOM 989 C ARG A 68 3.023 -6.473 3.976 1.00 0.00 C ATOM 990 O ARG A 68 2.394 -5.704 3.247 1.00 0.00 O ATOM 991 CB ARG A 68 1.506 -8.278 4.819 1.00 0.00 C ATOM 992 CG ARG A 68 0.344 -7.887 3.924 1.00 0.00 C ATOM 993 CD ARG A 68 -0.638 -9.034 3.766 1.00 0.00 C ATOM 994 NE ARG A 68 -1.696 -8.721 2.811 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.445 -9.642 2.219 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.255 -10.924 2.487 1.00 0.00 N ATOM 997 NH2 ARG A 68 -3.388 -9.281 1.360 1.00 0.00 N ATOM 0 H ARG A 68 0.605 -6.268 5.935 1.00 0.00 H new ATOM 0 HA ARG A 68 3.205 -7.452 5.851 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.115 -9.023 4.306 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.117 -8.751 5.721 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.168 -7.022 4.346 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.720 -7.589 2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -0.104 -9.925 3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.081 -9.268 4.734 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.869 -7.741 2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -1.532 -11.205 3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -2.832 -11.631 2.031 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.539 -8.294 1.153 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.963 -9.991 0.906 1.00 0.00 H new ATOM 1011 N VAL A 69 4.276 -6.846 3.751 1.00 0.00 N ATOM 1012 CA VAL A 69 5.050 -6.381 2.606 1.00 0.00 C ATOM 1013 C VAL A 69 6.001 -7.471 2.143 1.00 0.00 C ATOM 1014 O VAL A 69 6.073 -8.543 2.746 1.00 0.00 O ATOM 1015 CB VAL A 69 5.877 -5.132 2.937 1.00 0.00 C ATOM 1016 CG1 VAL A 69 4.965 -3.968 3.276 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.854 -5.419 4.067 1.00 0.00 C ATOM 0 H VAL A 69 4.788 -7.484 4.361 1.00 0.00 H new ATOM 0 HA VAL A 69 4.335 -6.131 1.822 1.00 0.00 H new ATOM 0 HB VAL A 69 6.460 -4.856 2.058 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.567 -3.090 3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.320 -3.751 2.424 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.351 -4.226 4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.431 -4.520 4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.302 -5.722 4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.530 -6.220 3.769 1.00 0.00 H new ATOM 1027 N CYS A 70 6.758 -7.183 1.095 1.00 0.00 N ATOM 1028 CA CYS A 70 7.733 -8.124 0.580 1.00 0.00 C ATOM 1029 C CYS A 70 9.083 -7.848 1.227 1.00 0.00 C ATOM 1030 O CYS A 70 9.150 -7.192 2.266 1.00 0.00 O ATOM 1031 CB CYS A 70 7.829 -8.030 -0.944 1.00 0.00 C ATOM 1032 SG CYS A 70 8.959 -6.758 -1.543 1.00 0.00 S ATOM 0 H CYS A 70 6.713 -6.301 0.585 1.00 0.00 H new ATOM 0 HA CYS A 70 7.418 -9.138 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.148 -8.996 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.835 -7.835 -1.347 1.00 0.00 H new ATOM 0 HG CYS A 70 8.314 -5.639 -1.689 1.00 0.00 H new ATOM 1038 N ASP A 71 10.153 -8.351 0.632 1.00 0.00 N ATOM 1039 CA ASP A 71 11.485 -8.140 1.194 1.00 0.00 C ATOM 1040 C ASP A 71 12.089 -6.795 0.784 1.00 0.00 C ATOM 1041 O ASP A 71 12.668 -6.096 1.617 1.00 0.00 O ATOM 1042 CB ASP A 71 12.422 -9.282 0.802 1.00 0.00 C ATOM 1043 CG ASP A 71 12.018 -10.603 1.428 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.162 -10.589 2.338 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.557 -11.649 1.011 1.00 0.00 O ATOM 0 H ASP A 71 10.131 -8.901 -0.227 1.00 0.00 H new ATOM 0 HA ASP A 71 11.370 -8.125 2.278 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.431 -9.385 -0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.439 -9.035 1.107 1.00 0.00 H new ATOM 1050 N ALA A 72 11.968 -6.430 -0.488 1.00 0.00 N ATOM 1051 CA ALA A 72 12.527 -5.165 -0.962 1.00 0.00 C ATOM 1052 C ALA A 72 11.812 -3.965 -0.350 1.00 0.00 C ATOM 1053 O ALA A 72 12.452 -3.013 0.095 1.00 0.00 O ATOM 1054 CB ALA A 72 12.477 -5.094 -2.482 1.00 0.00 C ATOM 0 H ALA A 72 11.495 -6.983 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 72 13.568 -5.128 -0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.897 -4.145 -2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.056 -5.916 -2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.442 -5.170 -2.816 1.00 0.00 H new ATOM 1060 N CYS A 73 10.489 -4.019 -0.323 1.00 0.00 N ATOM 1061 CA CYS A 73 9.692 -2.940 0.243 1.00 0.00 C ATOM 1062 C CYS A 73 9.970 -2.800 1.731 1.00 0.00 C ATOM 1063 O CYS A 73 10.100 -1.689 2.245 1.00 0.00 O ATOM 1064 CB CYS A 73 8.207 -3.202 0.000 1.00 0.00 C ATOM 1065 SG CYS A 73 7.805 -3.537 -1.731 1.00 0.00 S ATOM 0 H CYS A 73 9.943 -4.800 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 73 9.967 -2.006 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.892 -4.050 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.634 -2.338 0.337 1.00 0.00 H new ATOM 0 HG CYS A 73 8.653 -2.921 -2.500 1.00 0.00 H new ATOM 1071 N TYR A 74 10.089 -3.926 2.416 1.00 0.00 N ATOM 1072 CA TYR A 74 10.383 -3.905 3.837 1.00 0.00 C ATOM 1073 C TYR A 74 11.659 -3.115 4.073 1.00 0.00 C ATOM 1074 O TYR A 74 11.758 -2.337 5.019 1.00 0.00 O ATOM 1075 CB TYR A 74 10.539 -5.328 4.377 1.00 0.00 C ATOM 1076 CG TYR A 74 10.827 -5.381 5.859 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.797 -5.349 6.791 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.133 -5.462 6.327 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.061 -5.396 8.146 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.405 -5.509 7.681 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.366 -5.476 8.586 1.00 0.00 C ATOM 1082 OH TYR A 74 11.632 -5.522 9.934 1.00 0.00 O ATOM 0 H TYR A 74 9.987 -4.858 2.014 1.00 0.00 H new ATOM 0 HA TYR A 74 9.556 -3.430 4.364 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.627 -5.888 4.172 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.346 -5.826 3.840 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.774 -5.286 6.451 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.949 -5.489 5.620 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.249 -5.370 8.858 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.426 -5.571 8.028 1.00 0.00 H new ATOM 0 HH TYR A 74 12.600 -5.578 10.075 1.00 0.00 H new ATOM 1092 N LEU A 75 12.629 -3.327 3.188 1.00 0.00 N ATOM 1093 CA LEU A 75 13.915 -2.648 3.263 1.00 0.00 C ATOM 1094 C LEU A 75 13.812 -1.170 2.902 1.00 0.00 C ATOM 1095 O LEU A 75 14.247 -0.305 3.661 1.00 0.00 O ATOM 1096 CB LEU A 75 14.916 -3.327 2.332 1.00 0.00 C ATOM 1097 CG LEU A 75 15.667 -4.513 2.933 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.292 -5.358 1.833 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.730 -4.026 3.905 1.00 0.00 C ATOM 0 H LEU A 75 12.545 -3.972 2.402 1.00 0.00 H new ATOM 0 HA LEU A 75 14.254 -2.715 4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.386 -3.667 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.644 -2.585 2.005 1.00 0.00 H new ATOM 0 HG LEU A 75 14.958 -5.134 3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.824 -6.199 2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.510 -5.732 1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.991 -4.749 1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.258 -4.882 4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.438 -3.386 3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.257 -3.460 4.708 1.00 0.00 H new ATOM 1111 N ALA A 76 13.251 -0.881 1.730 1.00 0.00 N ATOM 1112 CA ALA A 76 13.123 0.499 1.277 1.00 0.00 C ATOM 1113 C ALA A 76 12.529 1.362 2.374 1.00 0.00 C ATOM 1114 O ALA A 76 13.073 2.416 2.705 1.00 0.00 O ATOM 1115 CB ALA A 76 12.280 0.569 0.016 1.00 0.00 C ATOM 0 H ALA A 76 12.881 -1.578 1.083 1.00 0.00 H new ATOM 0 HA ALA A 76 14.116 0.882 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.195 1.606 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.753 -0.019 -0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.286 0.170 0.220 1.00 0.00 H new ATOM 1121 N LEU A 77 11.440 0.899 2.969 1.00 0.00 N ATOM 1122 CA LEU A 77 10.826 1.630 4.062 1.00 0.00 C ATOM 1123 C LEU A 77 11.797 1.641 5.232 1.00 0.00 C ATOM 1124 O LEU A 77 11.996 2.657 5.896 1.00 0.00 O ATOM 1125 CB LEU A 77 9.501 0.983 4.463 1.00 0.00 C ATOM 1126 CG LEU A 77 8.405 1.041 3.397 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.269 0.101 3.758 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.887 2.465 3.234 1.00 0.00 C ATOM 0 H LEU A 77 10.969 0.030 2.716 1.00 0.00 H new ATOM 0 HA LEU A 77 10.610 2.652 3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.686 -0.061 4.717 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.135 1.470 5.366 1.00 0.00 H new ATOM 0 HG LEU A 77 8.832 0.722 2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.496 0.153 2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.648 -0.919 3.824 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.846 0.394 4.719 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.108 2.484 2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.475 2.813 4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.706 3.118 2.933 1.00 0.00 H new