USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 451 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 Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc=-0.00408 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.68! K(o=-1.7!,f=-2.3) USER MOD Single : A 26 THR OG1 : rot 138:sc= 0.117 USER MOD Single : A 38 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.25) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.822 K(o=-0.82,f=-8.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= -2.45! C(o=-2.4!,f=-3.9!) USER MOD Single : A 51 SER OG : rot 74:sc= 0.33 USER MOD Single : A 52 THR OG1 : rot 60:sc= 0.23 USER MOD Single : A 58 GLN : amide:sc= -0.0173 K(o=-0.017,f=-3.1!) USER MOD Single : A 70 GLN : amide:sc= -2.37 K(o=-2.4,f=-1.3) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 THR OG1 : rot -57:sc= 0.226 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.655 5.954 1.943 1.00 0.00 N ATOM 198 CA CYS A 14 -1.692 5.821 3.030 1.00 0.00 C ATOM 199 C CYS A 14 -1.529 7.133 3.780 1.00 0.00 C ATOM 200 O CYS A 14 -2.362 8.034 3.679 1.00 0.00 O ATOM 201 CB CYS A 14 -0.348 5.327 2.516 1.00 0.00 C ATOM 202 SG CYS A 14 0.612 4.450 3.795 1.00 0.00 S ATOM 0 HA CYS A 14 -2.082 5.078 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.510 4.661 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.231 6.175 2.150 1.00 0.00 H new ATOM 207 N SER A 15 -0.456 7.226 4.540 1.00 0.00 N ATOM 208 CA SER A 15 -0.180 8.412 5.337 1.00 0.00 C ATOM 209 C SER A 15 1.085 9.143 4.884 1.00 0.00 C ATOM 210 O SER A 15 1.507 9.025 3.740 1.00 0.00 O ATOM 211 CB SER A 15 -0.063 8.032 6.813 1.00 0.00 C ATOM 212 OG SER A 15 1.085 7.235 7.049 1.00 0.00 O ATOM 0 H SER A 15 0.246 6.490 4.625 1.00 0.00 H new ATOM 0 HA SER A 15 -1.015 9.097 5.194 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.013 8.935 7.421 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.956 7.489 7.123 1.00 0.00 H new ATOM 0 HG SER A 15 1.136 7.008 8.001 1.00 0.00 H new ATOM 218 N GLY A 16 1.641 9.896 5.836 1.00 0.00 N ATOM 219 CA GLY A 16 2.850 10.718 5.688 1.00 0.00 C ATOM 220 C GLY A 16 3.786 10.442 4.511 1.00 0.00 C ATOM 221 O GLY A 16 3.369 10.121 3.408 1.00 0.00 O ATOM 0 H GLY A 16 1.245 9.954 6.774 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.536 11.760 5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.432 10.617 6.604 1.00 0.00 H new ATOM 225 N LEU A 17 5.068 10.692 4.772 1.00 0.00 N ATOM 226 CA LEU A 17 6.168 10.568 3.802 1.00 0.00 C ATOM 227 C LEU A 17 5.903 9.625 2.623 1.00 0.00 C ATOM 228 O LEU A 17 6.252 9.956 1.489 1.00 0.00 O ATOM 229 CB LEU A 17 7.424 10.085 4.539 1.00 0.00 C ATOM 230 CG LEU A 17 8.765 10.549 3.959 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.061 9.864 2.633 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.761 12.055 3.795 1.00 0.00 C ATOM 0 H LEU A 17 5.386 10.997 5.692 1.00 0.00 H new ATOM 0 HA LEU A 17 6.287 11.561 3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.364 10.419 5.575 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.415 8.995 4.554 1.00 0.00 H new ATOM 0 HG LEU A 17 9.556 10.270 4.655 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.019 10.215 2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.103 8.785 2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.274 10.101 1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.717 12.379 3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.957 12.345 3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.607 12.526 4.766 1.00 0.00 H new ATOM 244 N TYR A 18 5.290 8.475 2.858 1.00 0.00 N ATOM 245 CA TYR A 18 5.066 7.529 1.761 1.00 0.00 C ATOM 246 C TYR A 18 4.049 8.069 0.754 1.00 0.00 C ATOM 247 O TYR A 18 4.198 7.872 -0.452 1.00 0.00 O ATOM 248 CB TYR A 18 4.599 6.189 2.325 1.00 0.00 C ATOM 249 CG TYR A 18 5.327 5.791 3.591 1.00 0.00 C ATOM 250 CD1 TYR A 18 6.716 5.791 3.644 1.00 0.00 C ATOM 251 CD2 TYR A 18 4.626 5.434 4.736 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.385 5.446 4.801 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.289 5.085 5.897 1.00 0.00 C ATOM 254 CZ TYR A 18 6.669 5.093 5.925 1.00 0.00 C ATOM 255 OH TYR A 18 7.333 4.749 7.079 1.00 0.00 O ATOM 0 H TYR A 18 4.945 8.174 3.769 1.00 0.00 H new ATOM 0 HA TYR A 18 6.009 7.390 1.232 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.529 6.240 2.529 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.743 5.415 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.281 6.065 2.765 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.546 5.429 4.718 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.465 5.453 4.826 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.730 4.807 6.778 1.00 0.00 H new ATOM 0 HH TYR A 18 6.682 4.528 7.777 1.00 0.00 H new ATOM 265 N GLY A 19 3.038 8.767 1.257 1.00 0.00 N ATOM 266 CA GLY A 19 2.037 9.392 0.403 1.00 0.00 C ATOM 267 C GLY A 19 1.293 8.451 -0.540 1.00 0.00 C ATOM 268 O GLY A 19 0.288 8.855 -1.128 1.00 0.00 O ATOM 0 H GLY A 19 2.890 8.914 2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.306 9.894 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.525 10.164 -0.193 1.00 0.00 H new ATOM 272 N THR A 20 1.757 7.211 -0.703 1.00 0.00 N ATOM 273 CA THR A 20 1.101 6.289 -1.626 1.00 0.00 C ATOM 274 C THR A 20 0.979 4.881 -1.054 1.00 0.00 C ATOM 275 O THR A 20 1.872 4.399 -0.362 1.00 0.00 O ATOM 276 CB THR A 20 1.863 6.219 -2.963 1.00 0.00 C ATOM 277 OG1 THR A 20 2.073 7.541 -3.477 1.00 0.00 O ATOM 278 CG2 THR A 20 1.095 5.394 -3.985 1.00 0.00 C ATOM 0 H THR A 20 2.569 6.829 -0.218 1.00 0.00 H new ATOM 0 HA THR A 20 0.097 6.681 -1.788 1.00 0.00 H new ATOM 0 HB THR A 20 2.825 5.740 -2.780 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.559 7.488 -4.326 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.654 5.360 -4.920 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.959 4.381 -3.607 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.120 5.849 -4.162 1.00 0.00 H new ATOM 286 N ALA A 21 -0.139 4.227 -1.362 1.00 0.00 N ATOM 287 CA ALA A 21 -0.396 2.869 -0.898 1.00 0.00 C ATOM 288 C ALA A 21 -0.346 1.886 -2.064 1.00 0.00 C ATOM 289 O ALA A 21 -1.262 1.838 -2.884 1.00 0.00 O ATOM 290 CB ALA A 21 -1.750 2.803 -0.207 1.00 0.00 C ATOM 0 H ALA A 21 -0.885 4.621 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 21 0.379 2.592 -0.183 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.934 1.785 0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.756 3.481 0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.531 3.096 -0.908 1.00 0.00 H new ATOM 296 N GLN A 22 0.725 1.098 -2.132 1.00 0.00 N ATOM 297 CA GLN A 22 0.892 0.130 -3.212 1.00 0.00 C ATOM 298 C GLN A 22 1.145 -1.274 -2.665 1.00 0.00 C ATOM 299 O GLN A 22 1.127 -1.492 -1.453 1.00 0.00 O ATOM 300 CB GLN A 22 2.059 0.544 -4.113 1.00 0.00 C ATOM 301 CG GLN A 22 1.972 1.976 -4.618 1.00 0.00 C ATOM 302 CD GLN A 22 1.021 2.131 -5.790 1.00 0.00 C ATOM 303 OE1 GLN A 22 1.413 1.974 -6.946 1.00 0.00 O ATOM 304 NE2 GLN A 22 -0.234 2.451 -5.498 1.00 0.00 N ATOM 0 H GLN A 22 1.487 1.111 -1.454 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.032 0.114 -3.791 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.992 0.420 -3.563 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.101 -0.130 -4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.647 2.624 -3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.965 2.312 -4.915 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.516 2.572 -4.525 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.916 2.576 -6.246 1.00 0.00 H new ATOM 313 N CYS A 23 1.382 -2.220 -3.571 1.00 0.00 N ATOM 314 CA CYS A 23 1.651 -3.602 -3.193 1.00 0.00 C ATOM 315 C CYS A 23 2.976 -4.061 -3.789 1.00 0.00 C ATOM 316 O CYS A 23 3.100 -4.207 -5.005 1.00 0.00 O ATOM 317 CB CYS A 23 0.520 -4.521 -3.665 1.00 0.00 C ATOM 318 SG CYS A 23 -1.099 -4.161 -2.911 1.00 0.00 S ATOM 0 H CYS A 23 1.393 -2.051 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 23 1.711 -3.655 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.430 -4.440 -4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.790 -5.554 -3.444 1.00 0.00 H new ATOM 323 N CYS A 24 3.964 -4.286 -2.929 1.00 0.00 N ATOM 324 CA CYS A 24 5.284 -4.714 -3.384 1.00 0.00 C ATOM 325 C CYS A 24 5.759 -5.954 -2.637 1.00 0.00 C ATOM 326 O CYS A 24 5.355 -6.209 -1.503 1.00 0.00 O ATOM 327 CB CYS A 24 6.304 -3.584 -3.213 1.00 0.00 C ATOM 328 SG CYS A 24 5.862 -2.042 -4.077 1.00 0.00 S ATOM 0 H CYS A 24 3.878 -4.180 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 24 5.199 -4.965 -4.441 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.419 -3.372 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.273 -3.926 -3.577 1.00 0.00 H new ATOM 333 N ALA A 25 6.625 -6.719 -3.293 1.00 0.00 N ATOM 334 CA ALA A 25 7.178 -7.937 -2.719 1.00 0.00 C ATOM 335 C ALA A 25 8.389 -7.621 -1.853 1.00 0.00 C ATOM 336 O ALA A 25 8.928 -6.514 -1.904 1.00 0.00 O ATOM 337 CB ALA A 25 7.555 -8.911 -3.825 1.00 0.00 C ATOM 0 H ALA A 25 6.961 -6.512 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 25 6.419 -8.399 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.968 -9.819 -3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.668 -9.161 -4.408 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.299 -8.452 -4.476 1.00 0.00 H new ATOM 343 N THR A 26 8.817 -8.598 -1.063 1.00 0.00 N ATOM 344 CA THR A 26 9.961 -8.411 -0.180 1.00 0.00 C ATOM 345 C THR A 26 10.931 -9.588 -0.254 1.00 0.00 C ATOM 346 O THR A 26 10.557 -10.692 -0.653 1.00 0.00 O ATOM 347 CB THR A 26 9.523 -8.213 1.280 1.00 0.00 C ATOM 348 OG1 THR A 26 10.640 -7.795 2.068 1.00 0.00 O ATOM 349 CG2 THR A 26 8.949 -9.500 1.853 1.00 0.00 C ATOM 0 H THR A 26 8.391 -9.524 -1.016 1.00 0.00 H new ATOM 0 HA THR A 26 10.469 -7.511 -0.525 1.00 0.00 H new ATOM 0 HB THR A 26 8.749 -7.446 1.305 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.359 -7.087 2.684 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.646 -9.335 2.887 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.083 -9.805 1.266 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.706 -10.283 1.817 1.00 0.00 H new ATOM 357 N ASP A 27 12.178 -9.339 0.136 1.00 0.00 N ATOM 358 CA ASP A 27 13.215 -10.364 0.109 1.00 0.00 C ATOM 359 C ASP A 27 13.083 -11.319 1.290 1.00 0.00 C ATOM 360 O ASP A 27 12.090 -11.295 2.019 1.00 0.00 O ATOM 361 CB ASP A 27 14.600 -9.713 0.121 1.00 0.00 C ATOM 362 CG ASP A 27 15.056 -9.351 1.518 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.379 -8.532 2.169 1.00 0.00 O ATOM 364 OD2 ASP A 27 16.094 -9.887 1.962 1.00 0.00 O ATOM 0 H ASP A 27 12.495 -8.431 0.476 1.00 0.00 H new ATOM 0 HA ASP A 27 13.092 -10.939 -0.809 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.322 -10.394 -0.329 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.582 -8.815 -0.496 1.00 0.00 H new ATOM 369 N VAL A 28 14.097 -12.156 1.469 1.00 0.00 N ATOM 370 CA VAL A 28 14.116 -13.137 2.546 1.00 0.00 C ATOM 371 C VAL A 28 14.139 -12.492 3.932 1.00 0.00 C ATOM 372 O VAL A 28 13.382 -12.889 4.818 1.00 0.00 O ATOM 373 CB VAL A 28 15.321 -14.084 2.412 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.088 -15.053 1.270 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.608 -13.302 2.200 1.00 0.00 C ATOM 0 H VAL A 28 14.926 -12.174 0.875 1.00 0.00 H new ATOM 0 HA VAL A 28 13.189 -13.703 2.451 1.00 0.00 H new ATOM 0 HB VAL A 28 15.425 -14.648 3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.944 -15.721 1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.190 -15.638 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.962 -14.497 0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.444 -13.995 2.108 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.527 -12.709 1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.776 -12.641 3.050 1.00 0.00 H new ATOM 385 N LEU A 29 15.005 -11.498 4.117 1.00 0.00 N ATOM 386 CA LEU A 29 15.132 -10.827 5.406 1.00 0.00 C ATOM 387 C LEU A 29 13.973 -9.863 5.658 1.00 0.00 C ATOM 388 O LEU A 29 13.706 -9.490 6.801 1.00 0.00 O ATOM 389 CB LEU A 29 16.469 -10.093 5.478 1.00 0.00 C ATOM 390 CG LEU A 29 17.677 -10.951 5.109 1.00 0.00 C ATOM 391 CD1 LEU A 29 18.924 -10.091 4.988 1.00 0.00 C ATOM 392 CD2 LEU A 29 17.876 -12.048 6.143 1.00 0.00 C ATOM 0 H LEU A 29 15.627 -11.141 3.392 1.00 0.00 H new ATOM 0 HA LEU A 29 15.097 -11.586 6.188 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.433 -9.231 4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.606 -9.709 6.489 1.00 0.00 H new ATOM 0 HG LEU A 29 17.493 -11.418 4.141 1.00 0.00 H new ATOM 0 HD11 LEU A 29 19.775 -10.719 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.774 -9.340 4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 29 19.119 -9.597 5.940 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.740 -12.653 5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.043 -11.599 7.122 1.00 0.00 H new ATOM 0 HD23 LEU A 29 16.988 -12.679 6.180 1.00 0.00 H new ATOM 404 N GLY A 30 13.289 -9.461 4.591 1.00 0.00 N ATOM 405 CA GLY A 30 12.158 -8.557 4.734 1.00 0.00 C ATOM 406 C GLY A 30 12.424 -7.159 4.199 1.00 0.00 C ATOM 407 O GLY A 30 11.489 -6.381 4.011 1.00 0.00 O ATOM 0 H GLY A 30 13.495 -9.743 3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.298 -8.979 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.890 -8.488 5.788 1.00 0.00 H new ATOM 411 N VAL A 31 13.690 -6.826 3.967 1.00 0.00 N ATOM 412 CA VAL A 31 14.042 -5.510 3.445 1.00 0.00 C ATOM 413 C VAL A 31 14.338 -5.576 1.949 1.00 0.00 C ATOM 414 O VAL A 31 15.379 -6.090 1.539 1.00 0.00 O ATOM 415 CB VAL A 31 15.267 -4.927 4.176 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.549 -3.509 3.704 1.00 0.00 C ATOM 417 CG2 VAL A 31 15.058 -4.964 5.682 1.00 0.00 C ATOM 0 H VAL A 31 14.484 -7.444 4.131 1.00 0.00 H new ATOM 0 HA VAL A 31 13.184 -4.859 3.615 1.00 0.00 H new ATOM 0 HB VAL A 31 16.135 -5.542 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.418 -3.116 4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.748 -3.515 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.684 -2.879 3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.933 -4.548 6.181 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.178 -4.375 5.942 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.912 -5.995 6.004 1.00 0.00 H new ATOM 427 N ALA A 32 13.421 -5.037 1.145 1.00 0.00 N ATOM 428 CA ALA A 32 13.573 -5.021 -0.309 1.00 0.00 C ATOM 429 C ALA A 32 12.341 -4.431 -0.989 1.00 0.00 C ATOM 430 O ALA A 32 11.252 -4.404 -0.415 1.00 0.00 O ATOM 431 CB ALA A 32 13.829 -6.424 -0.837 1.00 0.00 C ATOM 0 H ALA A 32 12.560 -4.603 1.479 1.00 0.00 H new ATOM 0 HA ALA A 32 14.431 -4.390 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.939 -6.390 -1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.742 -6.819 -0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.990 -7.069 -0.578 1.00 0.00 H new ATOM 437 N ASP A 33 12.527 -3.962 -2.217 1.00 0.00 N ATOM 438 CA ASP A 33 11.441 -3.381 -3.000 1.00 0.00 C ATOM 439 C ASP A 33 11.370 -4.057 -4.365 1.00 0.00 C ATOM 440 O ASP A 33 12.008 -3.618 -5.323 1.00 0.00 O ATOM 441 CB ASP A 33 11.655 -1.873 -3.162 1.00 0.00 C ATOM 442 CG ASP A 33 10.545 -1.210 -3.953 1.00 0.00 C ATOM 443 OD1 ASP A 33 10.606 -1.235 -5.199 1.00 0.00 O ATOM 444 OD2 ASP A 33 9.614 -0.662 -3.324 1.00 0.00 O ATOM 0 H ASP A 33 13.427 -3.973 -2.696 1.00 0.00 H new ATOM 0 HA ASP A 33 10.498 -3.542 -2.477 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.721 -1.411 -2.177 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.608 -1.696 -3.661 1.00 0.00 H new ATOM 449 N LEU A 34 10.590 -5.131 -4.446 1.00 0.00 N ATOM 450 CA LEU A 34 10.457 -5.894 -5.684 1.00 0.00 C ATOM 451 C LEU A 34 9.029 -5.857 -6.222 1.00 0.00 C ATOM 452 O LEU A 34 8.070 -5.900 -5.456 1.00 0.00 O ATOM 453 CB LEU A 34 10.867 -7.345 -5.430 1.00 0.00 C ATOM 454 CG LEU A 34 11.957 -7.521 -4.373 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.060 -8.973 -3.941 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.291 -7.025 -4.904 1.00 0.00 C ATOM 0 H LEU A 34 10.039 -5.493 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 34 11.108 -5.440 -6.431 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.987 -7.909 -5.123 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.214 -7.780 -6.367 1.00 0.00 H new ATOM 0 HG LEU A 34 11.688 -6.927 -3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.842 -9.074 -3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.108 -9.296 -3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.304 -9.593 -4.804 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.058 -7.156 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.563 -7.594 -5.793 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.211 -5.968 -5.160 1.00 0.00 H new ATOM 468 N ASP A 35 8.902 -5.777 -7.544 1.00 0.00 N ATOM 469 CA ASP A 35 7.595 -5.759 -8.198 1.00 0.00 C ATOM 470 C ASP A 35 6.655 -4.744 -7.552 1.00 0.00 C ATOM 471 O ASP A 35 5.835 -5.094 -6.701 1.00 0.00 O ATOM 472 CB ASP A 35 6.970 -7.156 -8.156 1.00 0.00 C ATOM 473 CG ASP A 35 5.562 -7.178 -8.719 1.00 0.00 C ATOM 474 OD1 ASP A 35 5.418 -7.183 -9.960 1.00 0.00 O ATOM 475 OD2 ASP A 35 4.602 -7.187 -7.920 1.00 0.00 O ATOM 0 H ASP A 35 9.692 -5.723 -8.187 1.00 0.00 H new ATOM 0 HA ASP A 35 7.745 -5.459 -9.235 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.595 -7.848 -8.721 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.952 -7.512 -7.126 1.00 0.00 H new ATOM 480 N CYS A 36 6.779 -3.486 -7.961 1.00 0.00 N ATOM 481 CA CYS A 36 5.931 -2.422 -7.430 1.00 0.00 C ATOM 482 C CYS A 36 4.993 -1.880 -8.507 1.00 0.00 C ATOM 483 O CYS A 36 5.426 -1.564 -9.615 1.00 0.00 O ATOM 484 CB CYS A 36 6.786 -1.289 -6.863 1.00 0.00 C ATOM 485 SG CYS A 36 7.492 -1.645 -5.223 1.00 0.00 S ATOM 0 H CYS A 36 7.457 -3.177 -8.658 1.00 0.00 H new ATOM 0 HA CYS A 36 5.326 -2.845 -6.628 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.598 -1.077 -7.559 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.178 -0.386 -6.798 1.00 0.00 H new ATOM 490 N ALA A 37 3.707 -1.774 -8.174 1.00 0.00 N ATOM 491 CA ALA A 37 2.712 -1.274 -9.116 1.00 0.00 C ATOM 492 C ALA A 37 1.448 -0.828 -8.393 1.00 0.00 C ATOM 493 O ALA A 37 1.361 -0.904 -7.167 1.00 0.00 O ATOM 494 CB ALA A 37 2.380 -2.344 -10.142 1.00 0.00 C ATOM 0 H ALA A 37 3.332 -2.028 -7.260 1.00 0.00 H new ATOM 0 HA ALA A 37 3.133 -0.408 -9.627 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.636 -1.960 -10.840 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.283 -2.618 -10.688 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.982 -3.223 -9.635 1.00 0.00 H new ATOM 500 N ASN A 38 0.467 -0.362 -9.160 1.00 0.00 N ATOM 501 CA ASN A 38 -0.796 0.092 -8.591 1.00 0.00 C ATOM 502 C ASN A 38 -1.628 -1.105 -8.124 1.00 0.00 C ATOM 503 O ASN A 38 -1.765 -2.091 -8.850 1.00 0.00 O ATOM 504 CB ASN A 38 -1.588 0.913 -9.627 1.00 0.00 C ATOM 505 CG ASN A 38 -2.261 0.036 -10.666 1.00 0.00 C ATOM 506 OD1 ASN A 38 -3.417 -0.355 -10.509 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.537 -0.281 -11.735 1.00 0.00 N ATOM 0 H ASN A 38 0.523 -0.289 -10.176 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.579 0.727 -7.732 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.343 1.509 -9.114 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.915 1.611 -10.125 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.937 -0.870 -12.465 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.582 0.065 -11.825 1.00 0.00 H new ATOM 514 N PRO A 39 -2.188 -1.043 -6.901 1.00 0.00 N ATOM 515 CA PRO A 39 -2.997 -2.122 -6.347 1.00 0.00 C ATOM 516 C PRO A 39 -4.476 -1.964 -6.686 1.00 0.00 C ATOM 517 O PRO A 39 -5.074 -0.930 -6.387 1.00 0.00 O ATOM 518 CB PRO A 39 -2.771 -1.948 -4.851 1.00 0.00 C ATOM 519 CG PRO A 39 -2.638 -0.472 -4.662 1.00 0.00 C ATOM 520 CD PRO A 39 -2.081 0.084 -5.953 1.00 0.00 C ATOM 0 HA PRO A 39 -2.724 -3.103 -6.736 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.605 -2.348 -4.274 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.874 -2.473 -4.521 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.604 -0.023 -4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.975 -0.247 -3.826 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.651 0.948 -6.294 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.048 0.410 -5.835 1.00 0.00 H new ATOM 528 N PRO A 40 -5.098 -2.978 -7.316 1.00 0.00 N ATOM 529 CA PRO A 40 -6.505 -2.908 -7.682 1.00 0.00 C ATOM 530 C PRO A 40 -7.415 -3.457 -6.591 1.00 0.00 C ATOM 531 O PRO A 40 -7.402 -4.654 -6.299 1.00 0.00 O ATOM 532 CB PRO A 40 -6.547 -3.806 -8.913 1.00 0.00 C ATOM 533 CG PRO A 40 -5.530 -4.873 -8.635 1.00 0.00 C ATOM 534 CD PRO A 40 -4.499 -4.265 -7.709 1.00 0.00 C ATOM 0 HA PRO A 40 -6.854 -1.888 -7.846 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.539 -4.232 -9.060 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.302 -3.250 -9.818 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.998 -5.743 -8.174 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.065 -5.214 -9.560 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.314 -4.901 -6.844 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.542 -4.124 -8.212 1.00 0.00 H new ATOM 542 N ALA A 41 -8.207 -2.573 -5.995 1.00 0.00 N ATOM 543 CA ALA A 41 -9.144 -2.960 -4.950 1.00 0.00 C ATOM 544 C ALA A 41 -9.991 -1.771 -4.523 1.00 0.00 C ATOM 545 O ALA A 41 -9.841 -0.668 -5.048 1.00 0.00 O ATOM 546 CB ALA A 41 -8.402 -3.533 -3.752 1.00 0.00 C ATOM 0 H ALA A 41 -8.218 -1.578 -6.220 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.803 -3.730 -5.352 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.119 -3.816 -2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.835 -4.411 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.719 -2.782 -3.354 1.00 0.00 H new ATOM 552 N THR A 42 -10.879 -2.005 -3.568 1.00 0.00 N ATOM 553 CA THR A 42 -11.712 -0.949 -3.030 1.00 0.00 C ATOM 554 C THR A 42 -11.261 -0.647 -1.608 1.00 0.00 C ATOM 555 O THR A 42 -11.780 -1.216 -0.648 1.00 0.00 O ATOM 556 CB THR A 42 -13.193 -1.353 -3.027 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.598 -1.744 -4.345 1.00 0.00 O ATOM 558 CG2 THR A 42 -14.053 -0.196 -2.551 1.00 0.00 C ATOM 0 H THR A 42 -11.039 -2.922 -3.151 1.00 0.00 H new ATOM 0 HA THR A 42 -11.608 -0.065 -3.659 1.00 0.00 H new ATOM 0 HB THR A 42 -13.322 -2.195 -2.347 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.543 -2.002 -4.334 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.101 -0.496 -2.554 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.759 0.084 -1.540 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.918 0.656 -3.217 1.00 0.00 H new ATOM 566 N LEU A 43 -10.292 0.257 -1.481 1.00 0.00 N ATOM 567 CA LEU A 43 -9.746 0.606 -0.172 1.00 0.00 C ATOM 568 C LEU A 43 -10.819 1.207 0.731 1.00 0.00 C ATOM 569 O LEU A 43 -11.420 2.230 0.403 1.00 0.00 O ATOM 570 CB LEU A 43 -8.565 1.578 -0.308 1.00 0.00 C ATOM 571 CG LEU A 43 -7.503 1.192 -1.350 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.228 1.996 -1.136 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.203 -0.302 -1.304 1.00 0.00 C ATOM 0 H LEU A 43 -9.871 0.758 -2.263 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.386 -0.315 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.956 2.563 -0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.079 1.669 0.663 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.902 1.425 -2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.487 1.709 -1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.448 3.059 -1.232 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.835 1.796 -0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.448 -0.545 -2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.832 -0.568 -0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.114 -0.863 -1.513 1.00 0.00 H new ATOM 585 N ALA A 44 -11.054 0.562 1.875 1.00 0.00 N ATOM 586 CA ALA A 44 -12.059 1.029 2.824 1.00 0.00 C ATOM 587 C ALA A 44 -11.450 1.348 4.188 1.00 0.00 C ATOM 588 O ALA A 44 -11.903 2.262 4.877 1.00 0.00 O ATOM 589 CB ALA A 44 -13.161 -0.007 2.973 1.00 0.00 C ATOM 0 H ALA A 44 -10.562 -0.283 2.164 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.481 1.952 2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.905 0.353 3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.635 -0.176 2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.735 -0.942 3.336 1.00 0.00 H new ATOM 595 N ASN A 45 -10.420 0.596 4.574 1.00 0.00 N ATOM 596 CA ASN A 45 -9.765 0.808 5.860 1.00 0.00 C ATOM 597 C ASN A 45 -8.416 0.093 5.920 1.00 0.00 C ATOM 598 O ASN A 45 -7.994 -0.537 4.950 1.00 0.00 O ATOM 599 CB ASN A 45 -10.673 0.345 7.008 1.00 0.00 C ATOM 600 CG ASN A 45 -10.652 -1.162 7.234 1.00 0.00 C ATOM 601 OD1 ASN A 45 -9.716 -1.693 7.830 1.00 0.00 O ATOM 602 ND2 ASN A 45 -11.696 -1.859 6.782 1.00 0.00 N ATOM 0 H ASN A 45 -10.024 -0.161 4.017 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.581 1.877 5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.367 0.846 7.926 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.696 0.658 6.800 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.737 -2.868 6.926 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.453 -1.383 6.292 1.00 0.00 H new ATOM 609 N ALA A 46 -7.742 0.201 7.067 1.00 0.00 N ATOM 610 CA ALA A 46 -6.433 -0.423 7.263 1.00 0.00 C ATOM 611 C ALA A 46 -6.428 -1.891 6.844 1.00 0.00 C ATOM 612 O ALA A 46 -5.678 -2.286 5.951 1.00 0.00 O ATOM 613 CB ALA A 46 -5.998 -0.293 8.716 1.00 0.00 C ATOM 0 H ALA A 46 -8.084 0.718 7.877 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.724 0.103 6.624 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.023 -0.762 8.847 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.933 0.762 8.983 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.727 -0.786 9.359 1.00 0.00 H new ATOM 619 N THR A 47 -7.262 -2.694 7.494 1.00 0.00 N ATOM 620 CA THR A 47 -7.347 -4.113 7.193 1.00 0.00 C ATOM 621 C THR A 47 -7.755 -4.335 5.745 1.00 0.00 C ATOM 622 O THR A 47 -7.274 -5.260 5.088 1.00 0.00 O ATOM 623 CB THR A 47 -8.351 -4.807 8.131 1.00 0.00 C ATOM 624 OG1 THR A 47 -7.830 -4.844 9.465 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.656 -6.219 7.664 1.00 0.00 C ATOM 0 H THR A 47 -7.890 -2.383 8.235 1.00 0.00 H new ATOM 0 HA THR A 47 -6.360 -4.548 7.348 1.00 0.00 H new ATOM 0 HB THR A 47 -9.277 -4.233 8.115 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.475 -5.285 10.056 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.368 -6.682 8.347 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.083 -6.186 6.662 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.736 -6.803 7.647 1.00 0.00 H new ATOM 633 N HIS A 48 -8.644 -3.481 5.251 1.00 0.00 N ATOM 634 CA HIS A 48 -9.104 -3.581 3.875 1.00 0.00 C ATOM 635 C HIS A 48 -7.932 -3.387 2.920 1.00 0.00 C ATOM 636 O HIS A 48 -7.892 -3.971 1.836 1.00 0.00 O ATOM 637 CB HIS A 48 -10.186 -2.541 3.599 1.00 0.00 C ATOM 638 CG HIS A 48 -11.199 -2.997 2.595 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.546 -3.096 2.875 1.00 0.00 N ATOM 640 CD2 HIS A 48 -11.054 -3.383 1.306 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.186 -3.523 1.801 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.304 -3.704 0.835 1.00 0.00 N ATOM 0 H HIS A 48 -9.058 -2.715 5.782 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.529 -4.572 3.718 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.693 -2.297 4.532 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.717 -1.624 3.242 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.980 -2.874 3.771 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.129 -3.430 0.751 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.250 -3.695 1.726 1.00 0.00 H new ATOM 651 N PHE A 49 -6.978 -2.556 3.336 1.00 0.00 N ATOM 652 CA PHE A 49 -5.788 -2.292 2.539 1.00 0.00 C ATOM 653 C PHE A 49 -4.903 -3.534 2.501 1.00 0.00 C ATOM 654 O PHE A 49 -4.315 -3.860 1.469 1.00 0.00 O ATOM 655 CB PHE A 49 -5.010 -1.099 3.117 1.00 0.00 C ATOM 656 CG PHE A 49 -3.693 -0.838 2.437 1.00 0.00 C ATOM 657 CD1 PHE A 49 -3.571 -0.933 1.058 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.576 -0.496 3.181 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.360 -0.695 0.438 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.362 -0.256 2.566 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.254 -0.356 1.193 1.00 0.00 C ATOM 0 H PHE A 49 -7.009 -2.054 4.223 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.093 -2.044 1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.629 -0.205 3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.831 -1.275 4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.433 -1.196 0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.655 -0.416 4.255 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.278 -0.774 -0.636 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.499 0.009 3.158 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.306 -0.169 0.710 1.00 0.00 H new ATOM 671 N GLU A 50 -4.812 -4.224 3.636 1.00 0.00 N ATOM 672 CA GLU A 50 -4.015 -5.438 3.728 1.00 0.00 C ATOM 673 C GLU A 50 -4.587 -6.509 2.805 1.00 0.00 C ATOM 674 O GLU A 50 -3.848 -7.261 2.171 1.00 0.00 O ATOM 675 CB GLU A 50 -3.986 -5.947 5.170 1.00 0.00 C ATOM 676 CG GLU A 50 -3.196 -7.232 5.344 1.00 0.00 C ATOM 677 CD GLU A 50 -1.723 -7.057 5.032 1.00 0.00 C ATOM 678 OE1 GLU A 50 -0.967 -6.648 5.938 1.00 0.00 O ATOM 679 OE2 GLU A 50 -1.324 -7.329 3.879 1.00 0.00 O ATOM 0 H GLU A 50 -5.281 -3.961 4.502 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.995 -5.211 3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.556 -5.176 5.810 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.009 -6.110 5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.307 -7.587 6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.613 -8.001 4.694 1.00 0.00 H new ATOM 686 N SER A 51 -5.913 -6.562 2.740 1.00 0.00 N ATOM 687 CA SER A 51 -6.615 -7.509 1.915 1.00 0.00 C ATOM 688 C SER A 51 -6.390 -7.228 0.429 1.00 0.00 C ATOM 689 O SER A 51 -6.663 -8.078 -0.419 1.00 0.00 O ATOM 690 CB SER A 51 -8.102 -7.415 2.251 1.00 0.00 C ATOM 691 OG SER A 51 -8.338 -7.720 3.616 1.00 0.00 O ATOM 0 H SER A 51 -6.526 -5.939 3.267 1.00 0.00 H new ATOM 0 HA SER A 51 -6.239 -8.513 2.113 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.465 -6.411 2.032 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.665 -8.102 1.619 1.00 0.00 H new ATOM 0 HG SER A 51 -8.038 -6.973 4.175 1.00 0.00 H new ATOM 697 N THR A 52 -5.890 -6.035 0.122 1.00 0.00 N ATOM 698 CA THR A 52 -5.635 -5.643 -1.261 1.00 0.00 C ATOM 699 C THR A 52 -4.333 -6.244 -1.782 1.00 0.00 C ATOM 700 O THR A 52 -4.265 -6.702 -2.922 1.00 0.00 O ATOM 701 CB THR A 52 -5.571 -4.109 -1.407 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.830 -3.530 -1.043 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.216 -3.708 -2.831 1.00 0.00 C ATOM 0 H THR A 52 -5.653 -5.322 0.812 1.00 0.00 H new ATOM 0 HA THR A 52 -6.467 -6.027 -1.851 1.00 0.00 H new ATOM 0 HB THR A 52 -4.792 -3.738 -0.741 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.035 -3.753 -0.111 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.178 -2.621 -2.904 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.243 -4.124 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.972 -4.092 -3.516 1.00 0.00 H new ATOM 711 N CYS A 53 -3.307 -6.238 -0.942 1.00 0.00 N ATOM 712 CA CYS A 53 -2.005 -6.775 -1.325 1.00 0.00 C ATOM 713 C CYS A 53 -1.933 -8.276 -1.079 1.00 0.00 C ATOM 714 O CYS A 53 -1.138 -8.973 -1.703 1.00 0.00 O ATOM 715 CB CYS A 53 -0.889 -6.068 -0.556 1.00 0.00 C ATOM 716 SG CYS A 53 -0.751 -4.286 -0.915 1.00 0.00 S ATOM 0 H CYS A 53 -3.349 -5.868 0.008 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.873 -6.596 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.058 -6.200 0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.060 -6.549 -0.790 1.00 0.00 H new ATOM 721 N ALA A 54 -2.774 -8.769 -0.177 1.00 0.00 N ATOM 722 CA ALA A 54 -2.798 -10.184 0.153 1.00 0.00 C ATOM 723 C ALA A 54 -3.596 -10.955 -0.884 1.00 0.00 C ATOM 724 O ALA A 54 -3.460 -12.171 -1.024 1.00 0.00 O ATOM 725 CB ALA A 54 -3.388 -10.385 1.537 1.00 0.00 C ATOM 0 H ALA A 54 -3.449 -8.205 0.339 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.776 -10.564 0.151 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.402 -11.448 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.781 -9.856 2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.406 -9.995 1.559 1.00 0.00 H new ATOM 731 N ALA A 55 -4.432 -10.225 -1.605 1.00 0.00 N ATOM 732 CA ALA A 55 -5.275 -10.795 -2.635 1.00 0.00 C ATOM 733 C ALA A 55 -4.460 -11.380 -3.783 1.00 0.00 C ATOM 734 O ALA A 55 -4.815 -12.421 -4.339 1.00 0.00 O ATOM 735 CB ALA A 55 -6.216 -9.730 -3.154 1.00 0.00 C ATOM 0 H ALA A 55 -4.543 -9.218 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.843 -11.614 -2.194 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.853 -10.154 -3.930 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.836 -9.362 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.638 -8.905 -3.570 1.00 0.00 H new ATOM 741 N ILE A 56 -3.369 -10.709 -4.133 1.00 0.00 N ATOM 742 CA ILE A 56 -2.520 -11.155 -5.233 1.00 0.00 C ATOM 743 C ILE A 56 -1.222 -11.809 -4.754 1.00 0.00 C ATOM 744 O ILE A 56 -0.313 -12.048 -5.550 1.00 0.00 O ATOM 745 CB ILE A 56 -2.198 -9.995 -6.194 1.00 0.00 C ATOM 746 CG1 ILE A 56 -1.937 -8.702 -5.411 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.343 -9.810 -7.182 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.801 -7.471 -6.287 1.00 0.00 C ATOM 0 H ILE A 56 -3.051 -9.856 -3.673 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.092 -11.915 -5.766 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.293 -10.237 -6.751 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.752 -8.545 -4.705 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.026 -8.821 -4.825 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.110 -8.988 -7.859 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.479 -10.726 -7.756 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.260 -9.583 -6.638 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.618 -6.598 -5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.967 -7.605 -6.976 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.720 -7.325 -6.854 1.00 0.00 H new ATOM 760 N GLY A 57 -1.134 -12.095 -3.457 1.00 0.00 N ATOM 761 CA GLY A 57 0.053 -12.750 -2.923 1.00 0.00 C ATOM 762 C GLY A 57 1.185 -11.796 -2.567 1.00 0.00 C ATOM 763 O GLY A 57 2.344 -12.071 -2.877 1.00 0.00 O ATOM 0 H GLY A 57 -1.857 -11.887 -2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.226 -13.313 -2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.417 -13.471 -3.655 1.00 0.00 H new ATOM 767 N GLN A 58 0.863 -10.677 -1.920 1.00 0.00 N ATOM 768 CA GLN A 58 1.883 -9.710 -1.519 1.00 0.00 C ATOM 769 C GLN A 58 1.536 -9.068 -0.178 1.00 0.00 C ATOM 770 O GLN A 58 0.509 -9.382 0.423 1.00 0.00 O ATOM 771 CB GLN A 58 2.059 -8.629 -2.589 1.00 0.00 C ATOM 772 CG GLN A 58 2.892 -9.088 -3.784 1.00 0.00 C ATOM 773 CD GLN A 58 3.047 -8.008 -4.836 1.00 0.00 C ATOM 774 OE1 GLN A 58 3.985 -7.214 -4.792 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.127 -7.975 -5.791 1.00 0.00 N ATOM 0 H GLN A 58 -0.090 -10.419 -1.664 1.00 0.00 H new ATOM 0 HA GLN A 58 2.824 -10.250 -1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.077 -8.313 -2.940 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.533 -7.757 -2.139 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.878 -9.397 -3.438 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.424 -9.964 -4.234 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.365 -8.653 -5.789 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.181 -7.271 -6.527 1.00 0.00 H new ATOM 784 N ARG A 59 2.403 -8.169 0.285 1.00 0.00 N ATOM 785 CA ARG A 59 2.191 -7.487 1.563 1.00 0.00 C ATOM 786 C ARG A 59 1.985 -5.987 1.361 1.00 0.00 C ATOM 787 O ARG A 59 2.580 -5.384 0.468 1.00 0.00 O ATOM 788 CB ARG A 59 3.376 -7.729 2.504 1.00 0.00 C ATOM 789 CG ARG A 59 3.527 -9.178 2.946 1.00 0.00 C ATOM 790 CD ARG A 59 4.672 -9.346 3.934 1.00 0.00 C ATOM 791 NE ARG A 59 4.836 -10.735 4.353 1.00 0.00 N ATOM 792 CZ ARG A 59 5.612 -11.114 5.364 1.00 0.00 C ATOM 793 NH1 ARG A 59 6.295 -10.212 6.056 1.00 0.00 N ATOM 794 NH2 ARG A 59 5.705 -12.398 5.684 1.00 0.00 N ATOM 0 H ARG A 59 3.256 -7.896 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 59 1.288 -7.900 2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.293 -7.414 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.261 -7.100 3.387 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.598 -9.518 3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.702 -9.808 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.598 -8.993 3.479 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.489 -8.723 4.809 1.00 0.00 H new ATOM 0 HE ARG A 59 4.326 -11.455 3.841 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.226 -9.224 5.813 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.889 -10.507 6.831 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.181 -13.095 5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.300 -12.688 6.460 1.00 0.00 H new ATOM 808 N ALA A 60 1.138 -5.393 2.201 1.00 0.00 N ATOM 809 CA ALA A 60 0.843 -3.967 2.122 1.00 0.00 C ATOM 810 C ALA A 60 2.025 -3.127 2.604 1.00 0.00 C ATOM 811 O ALA A 60 2.494 -3.294 3.730 1.00 0.00 O ATOM 812 CB ALA A 60 -0.404 -3.660 2.941 1.00 0.00 C ATOM 0 H ALA A 60 0.643 -5.882 2.947 1.00 0.00 H new ATOM 0 HA ALA A 60 0.662 -3.707 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.625 -2.594 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.247 -4.227 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.234 -3.938 3.981 1.00 0.00 H new ATOM 818 N ARG A 61 2.503 -2.223 1.747 1.00 0.00 N ATOM 819 CA ARG A 61 3.628 -1.360 2.094 1.00 0.00 C ATOM 820 C ARG A 61 3.599 -0.080 1.258 1.00 0.00 C ATOM 821 O ARG A 61 3.542 -0.128 0.029 1.00 0.00 O ATOM 822 CB ARG A 61 4.960 -2.108 1.920 1.00 0.00 C ATOM 823 CG ARG A 61 5.192 -2.666 0.524 1.00 0.00 C ATOM 824 CD ARG A 61 6.488 -3.457 0.454 1.00 0.00 C ATOM 825 NE ARG A 61 7.660 -2.609 0.647 1.00 0.00 N ATOM 826 CZ ARG A 61 8.712 -2.959 1.379 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.743 -4.142 1.980 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.737 -2.129 1.510 1.00 0.00 N ATOM 0 H ARG A 61 2.128 -2.071 0.811 1.00 0.00 H new ATOM 0 HA ARG A 61 3.538 -1.079 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.778 -1.431 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.998 -2.929 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.357 -3.307 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.223 -1.848 -0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.477 -4.238 1.214 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.557 -3.955 -0.513 1.00 0.00 H new ATOM 0 HE ARG A 61 7.672 -1.695 0.194 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.958 -4.785 1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.552 -4.408 2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.719 -1.220 1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.544 -2.400 2.072 1.00 0.00 H new ATOM 842 N CYS A 62 3.638 1.064 1.940 1.00 0.00 N ATOM 843 CA CYS A 62 3.596 2.363 1.281 1.00 0.00 C ATOM 844 C CYS A 62 5.010 2.834 0.970 1.00 0.00 C ATOM 845 O CYS A 62 5.713 3.328 1.851 1.00 0.00 O ATOM 846 CB CYS A 62 2.887 3.378 2.188 1.00 0.00 C ATOM 847 SG CYS A 62 1.303 2.802 2.858 1.00 0.00 S ATOM 0 H CYS A 62 3.699 1.114 2.957 1.00 0.00 H new ATOM 0 HA CYS A 62 3.043 2.275 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.548 3.631 3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.718 4.295 1.624 1.00 0.00 H new ATOM 852 N CYS A 63 5.428 2.674 -0.281 1.00 0.00 N ATOM 853 CA CYS A 63 6.770 3.066 -0.678 1.00 0.00 C ATOM 854 C CYS A 63 6.797 4.439 -1.347 1.00 0.00 C ATOM 855 O CYS A 63 6.230 4.637 -2.421 1.00 0.00 O ATOM 856 CB CYS A 63 7.364 2.007 -1.607 1.00 0.00 C ATOM 857 SG CYS A 63 7.095 0.285 -1.052 1.00 0.00 S ATOM 0 H CYS A 63 4.860 2.279 -1.030 1.00 0.00 H new ATOM 0 HA CYS A 63 7.375 3.140 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.932 2.128 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.436 2.183 -1.702 1.00 0.00 H new ATOM 862 N VAL A 64 7.467 5.381 -0.686 1.00 0.00 N ATOM 863 CA VAL A 64 7.607 6.747 -1.192 1.00 0.00 C ATOM 864 C VAL A 64 8.436 6.759 -2.475 1.00 0.00 C ATOM 865 O VAL A 64 9.355 5.955 -2.638 1.00 0.00 O ATOM 866 CB VAL A 64 8.253 7.670 -0.122 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.210 6.896 0.751 1.00 0.00 C ATOM 868 CG2 VAL A 64 8.982 8.849 -0.740 1.00 0.00 C ATOM 0 H VAL A 64 7.926 5.221 0.211 1.00 0.00 H new ATOM 0 HA VAL A 64 6.611 7.130 -1.416 1.00 0.00 H new ATOM 0 HB VAL A 64 7.434 8.057 0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 64 9.649 7.565 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 64 8.673 6.095 1.259 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.001 6.469 0.134 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.416 9.463 0.049 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.775 8.485 -1.393 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.280 9.447 -1.321 1.00 0.00 H new ATOM 878 N LEU A 65 8.098 7.676 -3.379 1.00 0.00 N ATOM 879 CA LEU A 65 8.801 7.797 -4.655 1.00 0.00 C ATOM 880 C LEU A 65 10.316 7.847 -4.451 1.00 0.00 C ATOM 881 O LEU A 65 10.802 8.557 -3.569 1.00 0.00 O ATOM 882 CB LEU A 65 8.335 9.048 -5.400 1.00 0.00 C ATOM 883 CG LEU A 65 7.194 8.821 -6.395 1.00 0.00 C ATOM 884 CD1 LEU A 65 6.602 10.147 -6.838 1.00 0.00 C ATOM 885 CD2 LEU A 65 7.685 8.028 -7.600 1.00 0.00 C ATOM 0 H LEU A 65 7.341 8.347 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 65 8.566 6.915 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.017 9.791 -4.668 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.185 9.472 -5.935 1.00 0.00 H new ATOM 0 HG LEU A 65 6.414 8.244 -5.897 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.792 9.966 -7.545 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.214 10.680 -5.970 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.375 10.748 -7.317 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.860 7.876 -8.296 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.483 8.579 -8.097 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.063 7.061 -7.269 1.00 0.00 H new ATOM 897 N PRO A 66 11.087 7.096 -5.265 1.00 0.00 N ATOM 898 CA PRO A 66 12.550 7.064 -5.157 1.00 0.00 C ATOM 899 C PRO A 66 13.186 8.424 -5.420 1.00 0.00 C ATOM 900 O PRO A 66 12.802 9.130 -6.351 1.00 0.00 O ATOM 901 CB PRO A 66 12.981 6.066 -6.239 1.00 0.00 C ATOM 902 CG PRO A 66 11.752 5.282 -6.559 1.00 0.00 C ATOM 903 CD PRO A 66 10.602 6.223 -6.349 1.00 0.00 C ATOM 0 HA PRO A 66 12.866 6.786 -4.152 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.360 6.581 -7.121 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.780 5.417 -5.881 1.00 0.00 H new ATOM 0 HG2 PRO A 66 11.777 4.918 -7.586 1.00 0.00 H new ATOM 0 HG3 PRO A 66 11.666 4.408 -5.913 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.373 6.789 -7.252 1.00 0.00 H new ATOM 0 HD3 PRO A 66 9.693 5.693 -6.065 1.00 0.00 H new ATOM 911 N ILE A 67 14.165 8.776 -4.594 1.00 0.00 N ATOM 912 CA ILE A 67 14.868 10.047 -4.729 1.00 0.00 C ATOM 913 C ILE A 67 16.377 9.824 -4.738 1.00 0.00 C ATOM 914 O ILE A 67 16.977 9.559 -3.697 1.00 0.00 O ATOM 915 CB ILE A 67 14.503 11.018 -3.588 1.00 0.00 C ATOM 916 CG1 ILE A 67 12.992 11.268 -3.550 1.00 0.00 C ATOM 917 CG2 ILE A 67 15.261 12.331 -3.732 1.00 0.00 C ATOM 918 CD1 ILE A 67 12.439 11.866 -4.825 1.00 0.00 C ATOM 0 H ILE A 67 14.491 8.196 -3.821 1.00 0.00 H new ATOM 0 HA ILE A 67 14.558 10.491 -5.675 1.00 0.00 H new ATOM 0 HB ILE A 67 14.796 10.557 -2.645 1.00 0.00 H new ATOM 0 HG12 ILE A 67 12.482 10.325 -3.351 1.00 0.00 H new ATOM 0 HG13 ILE A 67 12.764 11.935 -2.719 1.00 0.00 H new ATOM 0 HG21 ILE A 67 14.988 13.000 -2.916 1.00 0.00 H new ATOM 0 HG22 ILE A 67 16.333 12.138 -3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.005 12.796 -4.684 1.00 0.00 H new ATOM 0 HD11 ILE A 67 11.364 12.014 -4.721 1.00 0.00 H new ATOM 0 HD12 ILE A 67 12.920 12.825 -5.016 1.00 0.00 H new ATOM 0 HD13 ILE A 67 12.634 11.190 -5.658 1.00 0.00 H new ATOM 930 N LEU A 68 16.983 9.923 -5.920 1.00 0.00 N ATOM 931 CA LEU A 68 18.422 9.725 -6.062 1.00 0.00 C ATOM 932 C LEU A 68 19.191 10.491 -4.992 1.00 0.00 C ATOM 933 O LEU A 68 19.110 11.717 -4.907 1.00 0.00 O ATOM 934 CB LEU A 68 18.887 10.164 -7.456 1.00 0.00 C ATOM 935 CG LEU A 68 19.226 9.042 -8.456 1.00 0.00 C ATOM 936 CD1 LEU A 68 18.240 7.897 -8.334 1.00 0.00 C ATOM 937 CD2 LEU A 68 19.226 9.587 -9.864 1.00 0.00 C ATOM 0 H LEU A 68 16.499 10.139 -6.792 1.00 0.00 H new ATOM 0 HA LEU A 68 18.627 8.662 -5.936 1.00 0.00 H new ATOM 0 HB2 LEU A 68 18.107 10.787 -7.895 1.00 0.00 H new ATOM 0 HB3 LEU A 68 19.769 10.793 -7.338 1.00 0.00 H new ATOM 0 HG LEU A 68 20.220 8.661 -8.224 1.00 0.00 H new ATOM 0 HD11 LEU A 68 18.499 7.116 -9.049 1.00 0.00 H new ATOM 0 HD12 LEU A 68 18.278 7.490 -7.323 1.00 0.00 H new ATOM 0 HD13 LEU A 68 17.233 8.260 -8.541 1.00 0.00 H new ATOM 0 HD21 LEU A 68 19.467 8.787 -10.564 1.00 0.00 H new ATOM 0 HD22 LEU A 68 18.241 9.990 -10.098 1.00 0.00 H new ATOM 0 HD23 LEU A 68 19.971 10.378 -9.948 1.00 0.00 H new ATOM 949 N GLY A 69 19.938 9.753 -4.179 1.00 0.00 N ATOM 950 CA GLY A 69 20.713 10.367 -3.116 1.00 0.00 C ATOM 951 C GLY A 69 20.308 9.872 -1.740 1.00 0.00 C ATOM 952 O GLY A 69 21.006 10.118 -0.756 1.00 0.00 O ATOM 0 H GLY A 69 20.021 8.738 -4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 69 21.771 10.160 -3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.590 11.449 -3.160 1.00 0.00 H new ATOM 956 N GLN A 70 19.179 9.172 -1.670 1.00 0.00 N ATOM 957 CA GLN A 70 18.680 8.643 -0.405 1.00 0.00 C ATOM 958 C GLN A 70 18.215 7.206 -0.556 1.00 0.00 C ATOM 959 O GLN A 70 18.080 6.687 -1.664 1.00 0.00 O ATOM 960 CB GLN A 70 17.526 9.499 0.121 1.00 0.00 C ATOM 961 CG GLN A 70 16.224 9.298 -0.642 1.00 0.00 C ATOM 962 CD GLN A 70 15.116 10.225 -0.181 1.00 0.00 C ATOM 963 OE1 GLN A 70 13.942 9.855 -0.183 1.00 0.00 O ATOM 964 NE2 GLN A 70 15.479 11.442 0.205 1.00 0.00 N ATOM 0 H GLN A 70 18.592 8.958 -2.476 1.00 0.00 H new ATOM 0 HA GLN A 70 19.503 8.671 0.309 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.361 9.266 1.173 1.00 0.00 H new ATOM 0 HB3 GLN A 70 17.810 10.550 0.068 1.00 0.00 H new ATOM 0 HG2 GLN A 70 16.404 9.457 -1.705 1.00 0.00 H new ATOM 0 HG3 GLN A 70 15.897 8.265 -0.526 1.00 0.00 H new ATOM 0 HE21 GLN A 70 16.463 11.709 0.192 1.00 0.00 H new ATOM 0 HE22 GLN A 70 14.774 12.110 0.515 1.00 0.00 H new ATOM 973 N ASP A 71 17.974 6.578 0.581 1.00 0.00 N ATOM 974 CA ASP A 71 17.509 5.195 0.617 1.00 0.00 C ATOM 975 C ASP A 71 15.999 5.138 0.401 1.00 0.00 C ATOM 976 O ASP A 71 15.317 6.160 0.478 1.00 0.00 O ATOM 977 CB ASP A 71 17.876 4.550 1.958 1.00 0.00 C ATOM 978 CG ASP A 71 17.519 3.077 2.011 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.346 2.249 1.575 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.411 2.751 2.489 1.00 0.00 O ATOM 0 H ASP A 71 18.092 7.004 1.500 1.00 0.00 H new ATOM 0 HA ASP A 71 17.997 4.641 -0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 71 18.945 4.668 2.134 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.361 5.075 2.763 1.00 0.00 H new ATOM 985 N ILE A 72 15.482 3.944 0.126 1.00 0.00 N ATOM 986 CA ILE A 72 14.052 3.772 -0.103 1.00 0.00 C ATOM 987 C ILE A 72 13.295 3.629 1.222 1.00 0.00 C ATOM 988 O ILE A 72 13.620 2.776 2.048 1.00 0.00 O ATOM 989 CB ILE A 72 13.766 2.553 -1.017 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.308 2.569 -1.480 1.00 0.00 C ATOM 991 CG2 ILE A 72 14.085 1.241 -0.308 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.991 1.515 -2.517 1.00 0.00 C ATOM 0 H ILE A 72 16.029 3.086 0.057 1.00 0.00 H new ATOM 0 HA ILE A 72 13.696 4.668 -0.611 1.00 0.00 H new ATOM 0 HB ILE A 72 14.415 2.627 -1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.659 2.424 -0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 72 12.077 3.552 -1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.874 0.406 -0.976 1.00 0.00 H new ATOM 0 HG22 ILE A 72 15.139 1.225 -0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.471 1.153 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.940 1.586 -2.798 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.614 1.672 -3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 72 12.190 0.526 -2.104 1.00 0.00 H new ATOM 1004 N LEU A 73 12.296 4.489 1.424 1.00 0.00 N ATOM 1005 CA LEU A 73 11.494 4.467 2.644 1.00 0.00 C ATOM 1006 C LEU A 73 10.154 3.777 2.401 1.00 0.00 C ATOM 1007 O LEU A 73 9.294 4.308 1.706 1.00 0.00 O ATOM 1008 CB LEU A 73 11.260 5.899 3.154 1.00 0.00 C ATOM 1009 CG LEU A 73 12.470 6.581 3.808 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.047 5.718 4.920 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.534 6.898 2.768 1.00 0.00 C ATOM 0 H LEU A 73 12.024 5.210 0.756 1.00 0.00 H new ATOM 0 HA LEU A 73 12.042 3.904 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.929 6.513 2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.444 5.879 3.876 1.00 0.00 H new ATOM 0 HG LEU A 73 12.131 7.518 4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 73 13.903 6.224 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.286 5.550 5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.366 4.760 4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.383 7.381 3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.864 5.975 2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.118 7.566 2.014 1.00 0.00 H new ATOM 1023 N CYS A 74 9.975 2.585 2.960 1.00 0.00 N ATOM 1024 CA CYS A 74 8.717 1.862 2.776 1.00 0.00 C ATOM 1025 C CYS A 74 8.541 0.769 3.826 1.00 0.00 C ATOM 1026 O CYS A 74 9.464 0.001 4.097 1.00 0.00 O ATOM 1027 CB CYS A 74 8.644 1.270 1.366 1.00 0.00 C ATOM 1028 SG CYS A 74 7.102 0.385 0.987 1.00 0.00 S ATOM 0 H CYS A 74 10.668 2.105 3.534 1.00 0.00 H new ATOM 0 HA CYS A 74 7.901 2.574 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 74 8.771 2.075 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 74 9.481 0.585 1.231 1.00 0.00 H new ATOM 1033 N GLN A 75 7.348 0.706 4.415 1.00 0.00 N ATOM 1034 CA GLN A 75 7.052 -0.294 5.438 1.00 0.00 C ATOM 1035 C GLN A 75 5.546 -0.472 5.613 1.00 0.00 C ATOM 1036 O GLN A 75 4.751 0.281 5.049 1.00 0.00 O ATOM 1037 CB GLN A 75 7.691 0.104 6.772 1.00 0.00 C ATOM 1038 CG GLN A 75 7.103 1.372 7.379 1.00 0.00 C ATOM 1039 CD GLN A 75 7.620 1.640 8.779 1.00 0.00 C ATOM 1040 OE1 GLN A 75 7.039 1.188 9.765 1.00 0.00 O ATOM 1041 NE2 GLN A 75 8.719 2.380 8.872 1.00 0.00 N ATOM 0 H GLN A 75 6.573 1.334 4.202 1.00 0.00 H new ATOM 0 HA GLN A 75 7.473 -1.244 5.110 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.573 -0.716 7.480 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.762 0.245 6.624 1.00 0.00 H new ATOM 0 HG2 GLN A 75 7.341 2.221 6.739 1.00 0.00 H new ATOM 0 HG3 GLN A 75 6.017 1.288 7.406 1.00 0.00 H new ATOM 0 HE21 GLN A 75 9.168 2.734 8.028 1.00 0.00 H new ATOM 0 HE22 GLN A 75 9.114 2.594 9.788 1.00 0.00 H new ATOM 1050 N THR A 76 5.163 -1.476 6.398 1.00 0.00 N ATOM 1051 CA THR A 76 3.757 -1.757 6.657 1.00 0.00 C ATOM 1052 C THR A 76 3.189 -0.772 7.684 1.00 0.00 C ATOM 1053 O THR A 76 3.841 -0.476 8.685 1.00 0.00 O ATOM 1054 CB THR A 76 3.570 -3.196 7.174 1.00 0.00 C ATOM 1055 OG1 THR A 76 4.115 -4.128 6.231 1.00 0.00 O ATOM 1056 CG2 THR A 76 2.100 -3.509 7.407 1.00 0.00 C ATOM 0 H THR A 76 5.811 -2.109 6.866 1.00 0.00 H new ATOM 0 HA THR A 76 3.219 -1.645 5.715 1.00 0.00 H new ATOM 0 HB THR A 76 4.096 -3.284 8.125 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.681 -4.005 5.361 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.999 -4.531 7.772 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.694 -2.818 8.146 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.552 -3.402 6.471 1.00 0.00 H new ATOM 1064 N PRO A 77 1.966 -0.251 7.452 1.00 0.00 N ATOM 1065 CA PRO A 77 1.336 0.705 8.362 1.00 0.00 C ATOM 1066 C PRO A 77 0.612 0.030 9.524 1.00 0.00 C ATOM 1067 O PRO A 77 -0.120 -0.941 9.333 1.00 0.00 O ATOM 1068 CB PRO A 77 0.341 1.423 7.456 1.00 0.00 C ATOM 1069 CG PRO A 77 -0.067 0.395 6.453 1.00 0.00 C ATOM 1070 CD PRO A 77 1.103 -0.545 6.291 1.00 0.00 C ATOM 0 HA PRO A 77 2.065 1.360 8.839 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.517 1.788 8.021 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.797 2.288 6.974 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.952 -0.144 6.790 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.322 0.863 5.502 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.780 -1.586 6.288 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.627 -0.371 5.351 1.00 0.00 H new ATOM 1078 N ALA A 78 0.830 0.555 10.729 1.00 0.00 N ATOM 1079 CA ALA A 78 0.199 0.025 11.937 1.00 0.00 C ATOM 1080 C ALA A 78 0.634 -1.410 12.228 1.00 0.00 C ATOM 1081 O ALA A 78 0.162 -2.025 13.184 1.00 0.00 O ATOM 1082 CB ALA A 78 -1.316 0.108 11.825 1.00 0.00 C ATOM 0 H ALA A 78 1.443 1.353 10.895 1.00 0.00 H new ATOM 0 HA ALA A 78 0.529 0.641 12.773 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -1.770 -0.290 12.732 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.615 1.148 11.696 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.650 -0.474 10.966 1.00 0.00 H new ATOM 1088 N GLY A 79 1.530 -1.940 11.400 1.00 0.00 N ATOM 1089 CA GLY A 79 2.008 -3.292 11.596 1.00 0.00 C ATOM 1090 C GLY A 79 0.973 -4.333 11.217 1.00 0.00 C ATOM 1091 O GLY A 79 0.796 -5.326 11.922 1.00 0.00 O ATOM 0 H GLY A 79 1.932 -1.455 10.598 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.908 -3.446 11.001 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.289 -3.427 12.640 1.00 0.00 H new ATOM 1095 N LEU A 80 0.291 -4.100 10.100 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.734 -5.022 9.618 1.00 0.00 C ATOM 1097 C LEU A 80 -0.182 -6.438 9.485 1.00 0.00 C ATOM 1098 O LEU A 80 -0.380 -7.239 10.422 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.279 -4.549 8.271 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.198 -3.332 8.337 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.261 -2.640 6.991 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.587 -3.753 8.786 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.444 -6.733 8.446 1.00 0.00 O ATOM 0 H LEU A 80 0.429 -3.279 9.510 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.543 -5.036 10.349 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.438 -4.315 7.618 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.823 -5.372 7.807 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.794 -2.627 9.063 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.921 -1.775 7.057 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.262 -2.313 6.703 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.646 -3.333 6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.236 -2.878 8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.996 -4.473 8.077 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.527 -4.211 9.774 1.00 0.00 H new