USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 292 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 35 THR OG1 : rot 180:sc= 0.0395 USER MOD Set 1.2: A 41 ASN : amide:sc= -0.999 K(o=-0.96,f=-4!) USER MOD Set 2.1: A 38 CYS SG : rot -173:sc= -3.22 USER MOD Set 2.2: A 40 HIS : no HD1:sc= -0.831 K(o=-4.6,f=-6.8) USER MOD Set 2.3: A 60 CYS SG : rot 56:sc= -0.0565! USER MOD Set 2.4: A 63 CYS SG : rot -33:sc= -0.53 USER MOD Set 3.1: A 23 CYS SG : rot 164:sc= -0.564 USER MOD Set 3.2: A 26 CYS SG : rot -54:sc= 0.668 USER MOD Set 3.3: A 43 CYS SG : rot -144:sc= -0.409 USER MOD Set 3.4: A 46 CYS SG : rot 104:sc= -4.11! USER MOD Single : A 31 GLN : amide:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 150:sc= -0.393 (180deg=-1.09) USER MOD Single : A 45 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.71) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -2.19! C(o=-2.2!,f=-3.1!) USER MOD Single : A 59 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0485) USER MOD Single : A 64 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0339) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.354 -6.224 -9.056 1.00 0.00 N ATOM 267 CA VAL A 21 -14.549 -6.205 -7.841 1.00 0.00 C ATOM 268 C VAL A 21 -14.519 -4.811 -7.223 1.00 0.00 C ATOM 269 O VAL A 21 -14.544 -3.806 -7.934 1.00 0.00 O ATOM 270 CB VAL A 21 -13.105 -6.663 -8.116 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.411 -5.701 -9.068 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.329 -6.791 -6.814 1.00 0.00 C ATOM 0 HA VAL A 21 -15.015 -6.900 -7.142 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.138 -7.644 -8.590 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.392 -6.041 -9.250 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.956 -5.666 -10.011 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.387 -4.705 -8.626 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.311 -7.116 -7.028 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.304 -5.825 -6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.816 -7.524 -6.171 1.00 0.00 H new ATOM 282 N ILE A 22 -14.465 -4.759 -5.897 1.00 0.00 N ATOM 283 CA ILE A 22 -14.430 -3.488 -5.184 1.00 0.00 C ATOM 284 C ILE A 22 -13.086 -3.282 -4.493 1.00 0.00 C ATOM 285 O ILE A 22 -12.446 -4.240 -4.059 1.00 0.00 O ATOM 286 CB ILE A 22 -15.553 -3.400 -4.134 1.00 0.00 C ATOM 287 CG1 ILE A 22 -16.893 -3.803 -4.753 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.632 -1.994 -3.558 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.022 -3.887 -3.749 1.00 0.00 C ATOM 0 H ILE A 22 -14.445 -5.582 -5.294 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.577 -2.705 -5.928 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.326 -4.092 -3.323 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.158 -3.082 -5.526 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -16.781 -4.770 -5.244 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.431 -1.949 -2.818 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.683 -1.741 -3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.839 -1.284 -4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.941 -4.178 -4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.778 -4.629 -2.989 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.161 -2.915 -3.276 1.00 0.00 H new ATOM 301 N CYS A 23 -12.665 -2.025 -4.393 1.00 0.00 N ATOM 302 CA CYS A 23 -11.398 -1.692 -3.753 1.00 0.00 C ATOM 303 C CYS A 23 -11.513 -1.788 -2.235 1.00 0.00 C ATOM 304 O CYS A 23 -12.311 -1.096 -1.603 1.00 0.00 O ATOM 305 CB CYS A 23 -10.956 -0.283 -4.154 1.00 0.00 C ATOM 306 SG CYS A 23 -9.288 0.165 -3.576 1.00 0.00 S ATOM 0 H CYS A 23 -13.183 -1.221 -4.747 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.650 -2.410 -4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.987 -0.199 -5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.672 0.437 -3.758 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.866 1.205 -4.232 1.00 0.00 H new ATOM 311 N PRO A 24 -10.697 -2.667 -1.634 1.00 0.00 N ATOM 312 CA PRO A 24 -10.688 -2.874 -0.183 1.00 0.00 C ATOM 313 C PRO A 24 -10.114 -1.678 0.570 1.00 0.00 C ATOM 314 O PRO A 24 -9.951 -1.722 1.790 1.00 0.00 O ATOM 315 CB PRO A 24 -9.787 -4.099 -0.006 1.00 0.00 C ATOM 316 CG PRO A 24 -8.899 -4.092 -1.201 1.00 0.00 C ATOM 317 CD PRO A 24 -9.721 -3.525 -2.325 1.00 0.00 C ATOM 0 HA PRO A 24 -11.694 -3.005 0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.210 -4.036 0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.373 -5.017 0.047 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.011 -3.486 -1.023 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.556 -5.099 -1.438 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.108 -2.955 -3.023 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.212 -4.310 -2.900 1.00 0.00 H new ATOM 325 N ILE A 25 -9.812 -0.613 -0.164 1.00 0.00 N ATOM 326 CA ILE A 25 -9.258 0.595 0.435 1.00 0.00 C ATOM 327 C ILE A 25 -10.317 1.686 0.551 1.00 0.00 C ATOM 328 O ILE A 25 -10.580 2.199 1.639 1.00 0.00 O ATOM 329 CB ILE A 25 -8.068 1.134 -0.380 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.961 0.081 -0.464 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.540 2.418 0.240 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.836 0.462 -1.401 1.00 0.00 C ATOM 0 H ILE A 25 -9.942 -0.562 -1.174 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.910 0.322 1.431 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.409 1.356 -1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.552 -0.086 0.533 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.393 -0.864 -0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.699 2.787 -0.347 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.331 3.168 0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.211 2.221 1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.087 -0.330 -1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.232 0.600 -2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.378 1.391 -1.061 1.00 0.00 H new ATOM 344 N CYS A 26 -10.924 2.036 -0.579 1.00 0.00 N ATOM 345 CA CYS A 26 -11.956 3.065 -0.606 1.00 0.00 C ATOM 346 C CYS A 26 -13.343 2.442 -0.731 1.00 0.00 C ATOM 347 O CYS A 26 -14.351 3.073 -0.409 1.00 0.00 O ATOM 348 CB CYS A 26 -11.712 4.031 -1.768 1.00 0.00 C ATOM 349 SG CYS A 26 -11.593 3.220 -3.395 1.00 0.00 S ATOM 0 H CYS A 26 -10.718 1.621 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.908 3.617 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.521 4.761 -1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.791 4.583 -1.581 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.689 2.287 -3.350 1.00 0.00 H new ATOM 354 N LEU A 27 -13.387 1.200 -1.199 1.00 0.00 N ATOM 355 CA LEU A 27 -14.650 0.489 -1.367 1.00 0.00 C ATOM 356 C LEU A 27 -15.462 1.085 -2.512 1.00 0.00 C ATOM 357 O LEU A 27 -16.664 1.316 -2.379 1.00 0.00 O ATOM 358 CB LEU A 27 -15.462 0.539 -0.071 1.00 0.00 C ATOM 359 CG LEU A 27 -14.679 0.302 1.221 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.519 0.678 2.431 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.228 -1.149 1.313 1.00 0.00 C ATOM 0 H LEU A 27 -12.562 0.664 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.425 -0.550 -1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.945 1.514 -0.006 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.255 -0.206 -0.134 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.793 0.937 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.945 0.503 3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.792 1.732 2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.423 0.070 2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.672 -1.299 2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.100 -1.802 1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.588 -1.386 0.463 1.00 0.00 H new ATOM 373 N ASP A 28 -14.799 1.330 -3.636 1.00 0.00 N ATOM 374 CA ASP A 28 -15.459 1.896 -4.807 1.00 0.00 C ATOM 375 C ASP A 28 -15.243 1.014 -6.032 1.00 0.00 C ATOM 376 O ASP A 28 -14.130 0.556 -6.291 1.00 0.00 O ATOM 377 CB ASP A 28 -14.938 3.307 -5.080 1.00 0.00 C ATOM 378 CG ASP A 28 -14.928 4.172 -3.835 1.00 0.00 C ATOM 379 OD1 ASP A 28 -15.762 3.930 -2.938 1.00 0.00 O ATOM 380 OD2 ASP A 28 -14.086 5.092 -3.758 1.00 0.00 O ATOM 0 H ASP A 28 -13.804 1.145 -3.762 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.528 1.946 -4.602 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.928 3.246 -5.485 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.558 3.779 -5.842 1.00 0.00 H new ATOM 385 N ILE A 29 -16.315 0.779 -6.782 1.00 0.00 N ATOM 386 CA ILE A 29 -16.241 -0.048 -7.980 1.00 0.00 C ATOM 387 C ILE A 29 -14.895 0.113 -8.678 1.00 0.00 C ATOM 388 O ILE A 29 -14.646 1.118 -9.346 1.00 0.00 O ATOM 389 CB ILE A 29 -17.367 0.298 -8.973 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.735 0.054 -8.332 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.220 -0.520 -10.247 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.886 0.627 -9.129 1.00 0.00 C ATOM 0 H ILE A 29 -17.244 1.149 -6.581 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.358 -1.082 -7.657 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.291 1.354 -9.232 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.885 -1.019 -8.212 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.742 0.490 -7.333 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.023 -0.264 -10.938 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.258 -0.301 -10.711 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.273 -1.582 -10.006 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.824 0.417 -8.616 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.760 1.705 -9.227 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.905 0.172 -10.120 1.00 0.00 H new ATOM 404 N LEU A 30 -14.031 -0.883 -8.522 1.00 0.00 N ATOM 405 CA LEU A 30 -12.709 -0.853 -9.139 1.00 0.00 C ATOM 406 C LEU A 30 -12.820 -0.750 -10.657 1.00 0.00 C ATOM 407 O LEU A 30 -12.937 -1.760 -11.350 1.00 0.00 O ATOM 408 CB LEU A 30 -11.919 -2.106 -8.758 1.00 0.00 C ATOM 409 CG LEU A 30 -11.075 -2.006 -7.487 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.758 -3.392 -6.947 1.00 0.00 C ATOM 411 CD2 LEU A 30 -9.793 -1.232 -7.758 1.00 0.00 C ATOM 0 H LEU A 30 -14.221 -1.722 -7.974 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.182 0.027 -8.771 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.621 -2.932 -8.640 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.261 -2.363 -9.588 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.649 -1.467 -6.734 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.157 -3.301 -6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.687 -3.913 -6.715 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.203 -3.956 -7.696 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.205 -1.171 -6.842 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.215 -1.744 -8.527 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.040 -0.226 -8.099 1.00 0.00 H new ATOM 423 N GLN A 31 -12.778 0.478 -11.166 1.00 0.00 N ATOM 424 CA GLN A 31 -12.872 0.712 -12.602 1.00 0.00 C ATOM 425 C GLN A 31 -11.627 0.202 -13.319 1.00 0.00 C ATOM 426 O GLN A 31 -11.708 -0.322 -14.431 1.00 0.00 O ATOM 427 CB GLN A 31 -13.063 2.204 -12.885 1.00 0.00 C ATOM 428 CG GLN A 31 -13.239 2.525 -14.360 1.00 0.00 C ATOM 429 CD GLN A 31 -14.650 2.268 -14.849 1.00 0.00 C ATOM 430 OE1 GLN A 31 -15.451 3.193 -14.985 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.963 1.005 -15.117 1.00 0.00 N ATOM 0 H GLN A 31 -12.680 1.325 -10.606 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.736 0.164 -12.979 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.935 2.561 -12.337 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.201 2.751 -12.503 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.983 3.570 -14.533 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -12.541 1.925 -14.944 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.268 0.269 -14.990 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.898 0.771 -15.450 1.00 0.00 H new ATOM 440 N LYS A 32 -10.474 0.357 -12.677 1.00 0.00 N ATOM 441 CA LYS A 32 -9.211 -0.089 -13.252 1.00 0.00 C ATOM 442 C LYS A 32 -8.380 -0.845 -12.220 1.00 0.00 C ATOM 443 O LYS A 32 -7.557 -0.269 -11.508 1.00 0.00 O ATOM 444 CB LYS A 32 -8.418 1.108 -13.783 1.00 0.00 C ATOM 445 CG LYS A 32 -9.176 1.932 -14.809 1.00 0.00 C ATOM 446 CD LYS A 32 -8.674 3.366 -14.854 1.00 0.00 C ATOM 447 CE LYS A 32 -9.390 4.174 -15.925 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.850 4.286 -15.652 1.00 0.00 N ATOM 0 H LYS A 32 -10.389 0.789 -11.757 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.435 -0.764 -14.078 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.141 1.750 -12.947 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.491 0.750 -14.230 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.069 1.477 -15.794 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.239 1.925 -14.569 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.824 3.836 -13.882 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.602 3.371 -15.049 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.953 5.171 -15.980 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.237 3.705 -16.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.208 5.183 -16.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.349 3.492 -16.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.014 4.262 -14.625 1.00 0.00 H new ATOM 462 N PRO A 33 -8.597 -2.166 -12.137 1.00 0.00 N ATOM 463 CA PRO A 33 -7.876 -3.029 -11.197 1.00 0.00 C ATOM 464 C PRO A 33 -6.407 -3.195 -11.572 1.00 0.00 C ATOM 465 O PRO A 33 -6.068 -3.338 -12.747 1.00 0.00 O ATOM 466 CB PRO A 33 -8.611 -4.367 -11.309 1.00 0.00 C ATOM 467 CG PRO A 33 -9.217 -4.354 -12.670 1.00 0.00 C ATOM 468 CD PRO A 33 -9.563 -2.919 -12.956 1.00 0.00 C ATOM 0 HA PRO A 33 -7.867 -2.615 -10.189 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.926 -5.206 -11.189 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.374 -4.465 -10.537 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.519 -4.742 -13.412 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.105 -4.985 -12.708 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.461 -2.684 -14.016 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.591 -2.690 -12.677 1.00 0.00 H new ATOM 476 N VAL A 34 -5.539 -3.176 -10.566 1.00 0.00 N ATOM 477 CA VAL A 34 -4.106 -3.326 -10.790 1.00 0.00 C ATOM 478 C VAL A 34 -3.520 -4.410 -9.893 1.00 0.00 C ATOM 479 O VAL A 34 -3.434 -4.246 -8.675 1.00 0.00 O ATOM 480 CB VAL A 34 -3.357 -2.004 -10.535 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.859 -2.196 -10.717 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.878 -0.911 -11.455 1.00 0.00 C ATOM 0 H VAL A 34 -5.803 -3.058 -9.588 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.977 -3.613 -11.834 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.538 -1.697 -9.505 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.346 -1.252 -10.533 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.500 -2.947 -10.013 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.656 -2.527 -11.736 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.338 0.016 -11.261 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.729 -1.208 -12.493 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.941 -0.757 -11.271 1.00 0.00 H new ATOM 492 N THR A 35 -3.117 -5.521 -10.502 1.00 0.00 N ATOM 493 CA THR A 35 -2.540 -6.634 -9.759 1.00 0.00 C ATOM 494 C THR A 35 -1.043 -6.437 -9.549 1.00 0.00 C ATOM 495 O THR A 35 -0.256 -6.535 -10.492 1.00 0.00 O ATOM 496 CB THR A 35 -2.773 -7.974 -10.482 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.166 -8.137 -10.773 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.287 -9.139 -9.634 1.00 0.00 C ATOM 0 H THR A 35 -3.180 -5.674 -11.509 1.00 0.00 H new ATOM 0 HA THR A 35 -3.040 -6.660 -8.791 1.00 0.00 H new ATOM 0 HB THR A 35 -2.206 -7.963 -11.413 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.306 -8.990 -11.234 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.462 -10.074 -10.166 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.220 -9.027 -9.439 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.829 -9.152 -8.689 1.00 0.00 H new ATOM 506 N ILE A 36 -0.655 -6.160 -8.309 1.00 0.00 N ATOM 507 CA ILE A 36 0.749 -5.951 -7.977 1.00 0.00 C ATOM 508 C ILE A 36 1.436 -7.271 -7.641 1.00 0.00 C ATOM 509 O ILE A 36 0.810 -8.331 -7.660 1.00 0.00 O ATOM 510 CB ILE A 36 0.908 -4.986 -6.787 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.026 -5.430 -5.619 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.562 -3.565 -7.209 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.266 -4.647 -4.348 1.00 0.00 C ATOM 0 H ILE A 36 -1.293 -6.075 -7.518 1.00 0.00 H new ATOM 0 HA ILE A 36 1.220 -5.512 -8.856 1.00 0.00 H new ATOM 0 HB ILE A 36 1.947 -5.005 -6.459 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.021 -5.329 -5.906 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.202 -6.488 -5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.679 -2.894 -6.358 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.229 -3.252 -8.012 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.470 -3.530 -7.559 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.394 -5.016 -3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.304 -4.768 -4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.062 -3.591 -4.527 1.00 0.00 H new ATOM 525 N ASP A 37 2.726 -7.197 -7.332 1.00 0.00 N ATOM 526 CA ASP A 37 3.499 -8.386 -6.989 1.00 0.00 C ATOM 527 C ASP A 37 2.743 -9.255 -5.990 1.00 0.00 C ATOM 528 O ASP A 37 2.696 -10.478 -6.126 1.00 0.00 O ATOM 529 CB ASP A 37 4.858 -7.987 -6.412 1.00 0.00 C ATOM 530 CG ASP A 37 5.519 -6.875 -7.203 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.064 -5.718 -7.092 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.491 -7.163 -7.933 1.00 0.00 O ATOM 0 H ASP A 37 3.258 -6.327 -7.312 1.00 0.00 H new ATOM 0 HA ASP A 37 3.656 -8.964 -7.900 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.731 -7.667 -5.378 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.513 -8.858 -6.398 1.00 0.00 H new ATOM 537 N CYS A 38 2.154 -8.617 -4.984 1.00 0.00 N ATOM 538 CA CYS A 38 1.402 -9.331 -3.960 1.00 0.00 C ATOM 539 C CYS A 38 0.180 -10.018 -4.562 1.00 0.00 C ATOM 540 O CYS A 38 -0.268 -11.054 -4.072 1.00 0.00 O ATOM 541 CB CYS A 38 0.965 -8.368 -2.854 1.00 0.00 C ATOM 542 SG CYS A 38 -0.660 -7.596 -3.139 1.00 0.00 S ATOM 0 H CYS A 38 2.183 -7.605 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 38 2.053 -10.094 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.938 -8.907 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.715 -7.584 -2.753 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.873 -6.687 -2.234 1.00 0.00 H new ATOM 547 N GLY A 39 -0.356 -9.433 -5.630 1.00 0.00 N ATOM 548 CA GLY A 39 -1.520 -10.002 -6.282 1.00 0.00 C ATOM 549 C GLY A 39 -2.771 -9.174 -6.062 1.00 0.00 C ATOM 550 O GLY A 39 -3.491 -8.860 -7.010 1.00 0.00 O ATOM 0 H GLY A 39 -0.004 -8.575 -6.055 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.328 -10.087 -7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.686 -11.012 -5.906 1.00 0.00 H new ATOM 554 N HIS A 40 -3.031 -8.821 -4.807 1.00 0.00 N ATOM 555 CA HIS A 40 -4.205 -8.025 -4.465 1.00 0.00 C ATOM 556 C HIS A 40 -4.471 -6.964 -5.529 1.00 0.00 C ATOM 557 O HIS A 40 -3.541 -6.414 -6.116 1.00 0.00 O ATOM 558 CB HIS A 40 -4.016 -7.360 -3.101 1.00 0.00 C ATOM 559 CG HIS A 40 -3.878 -8.336 -1.973 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.223 -8.039 -0.797 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.318 -9.609 -1.845 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.264 -9.088 0.005 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.923 -10.055 -0.608 1.00 0.00 N ATOM 0 H HIS A 40 -2.445 -9.073 -4.011 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.066 -8.692 -4.420 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.129 -6.728 -3.134 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.866 -6.707 -2.904 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.876 -10.170 -2.580 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.832 -9.145 0.993 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -4.108 -10.982 -0.225 1.00 0.00 H new ATOM 571 N ASN A 41 -5.747 -6.684 -5.772 1.00 0.00 N ATOM 572 CA ASN A 41 -6.136 -5.691 -6.766 1.00 0.00 C ATOM 573 C ASN A 41 -6.608 -4.405 -6.094 1.00 0.00 C ATOM 574 O ASN A 41 -7.485 -4.429 -5.230 1.00 0.00 O ATOM 575 CB ASN A 41 -7.241 -6.245 -7.667 1.00 0.00 C ATOM 576 CG ASN A 41 -6.693 -7.083 -8.806 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.829 -6.725 -9.976 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.070 -8.206 -8.467 1.00 0.00 N ATOM 0 H ASN A 41 -6.529 -7.131 -5.294 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.262 -5.462 -7.375 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.923 -6.850 -7.070 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.822 -5.418 -8.075 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.681 -8.811 -9.190 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.981 -8.463 -7.484 1.00 0.00 H new ATOM 585 N PHE A 42 -6.023 -3.283 -6.498 1.00 0.00 N ATOM 586 CA PHE A 42 -6.383 -1.986 -5.936 1.00 0.00 C ATOM 587 C PHE A 42 -6.845 -1.028 -7.030 1.00 0.00 C ATOM 588 O PHE A 42 -6.736 -1.327 -8.219 1.00 0.00 O ATOM 589 CB PHE A 42 -5.195 -1.385 -5.183 1.00 0.00 C ATOM 590 CG PHE A 42 -4.790 -2.175 -3.972 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.630 -2.265 -2.874 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.568 -2.828 -3.931 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.260 -2.992 -1.758 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.193 -3.557 -2.819 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.040 -3.638 -1.730 1.00 0.00 C ATOM 0 H PHE A 42 -5.297 -3.245 -7.213 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.207 -2.136 -5.239 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.344 -1.313 -5.861 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.446 -0.369 -4.877 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.585 -1.761 -2.890 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.901 -2.766 -4.778 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.924 -3.055 -0.909 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.239 -4.063 -2.801 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.748 -4.206 -0.859 1.00 0.00 H new ATOM 605 N CYS A 43 -7.362 0.125 -6.618 1.00 0.00 N ATOM 606 CA CYS A 43 -7.841 1.128 -7.561 1.00 0.00 C ATOM 607 C CYS A 43 -6.824 2.254 -7.722 1.00 0.00 C ATOM 608 O CYS A 43 -6.282 2.761 -6.739 1.00 0.00 O ATOM 609 CB CYS A 43 -9.181 1.699 -7.093 1.00 0.00 C ATOM 610 SG CYS A 43 -9.030 3.147 -5.998 1.00 0.00 S ATOM 0 H CYS A 43 -7.460 0.388 -5.637 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.977 0.645 -8.529 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.770 1.977 -7.967 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.734 0.918 -6.571 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.969 3.112 -5.100 1.00 0.00 H new ATOM 615 N LEU A 44 -6.571 2.642 -8.967 1.00 0.00 N ATOM 616 CA LEU A 44 -5.619 3.709 -9.258 1.00 0.00 C ATOM 617 C LEU A 44 -5.731 4.832 -8.232 1.00 0.00 C ATOM 618 O LEU A 44 -4.779 5.122 -7.506 1.00 0.00 O ATOM 619 CB LEU A 44 -5.857 4.261 -10.664 1.00 0.00 C ATOM 620 CG LEU A 44 -5.063 5.515 -11.035 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.718 5.137 -11.635 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.857 6.381 -12.003 1.00 0.00 C ATOM 0 H LEU A 44 -7.012 2.234 -9.791 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.614 3.291 -9.204 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.620 3.479 -11.385 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.919 4.482 -10.771 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.883 6.090 -10.127 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.167 6.042 -11.893 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.146 4.558 -10.910 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.875 4.540 -12.533 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.277 7.269 -12.256 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.067 5.814 -12.910 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.795 6.681 -11.537 1.00 0.00 H new ATOM 634 N LYS A 45 -6.900 5.461 -8.175 1.00 0.00 N ATOM 635 CA LYS A 45 -7.139 6.550 -7.236 1.00 0.00 C ATOM 636 C LYS A 45 -6.459 6.275 -5.899 1.00 0.00 C ATOM 637 O LYS A 45 -5.964 7.191 -5.242 1.00 0.00 O ATOM 638 CB LYS A 45 -8.642 6.749 -7.025 1.00 0.00 C ATOM 639 CG LYS A 45 -9.411 6.985 -8.313 1.00 0.00 C ATOM 640 CD LYS A 45 -9.036 8.312 -8.952 1.00 0.00 C ATOM 641 CE LYS A 45 -9.901 9.447 -8.426 1.00 0.00 C ATOM 642 NZ LYS A 45 -9.283 10.117 -7.249 1.00 0.00 N ATOM 0 H LYS A 45 -7.698 5.235 -8.769 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.714 7.460 -7.659 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.049 5.871 -6.524 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.798 7.597 -6.358 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.209 6.174 -9.012 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.481 6.969 -8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.987 8.530 -8.752 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.146 8.240 -10.034 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.060 10.179 -9.218 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.881 9.058 -8.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.599 11.107 -7.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.571 9.625 -6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.247 10.087 -7.337 1.00 0.00 H new ATOM 656 N CYS A 46 -6.437 5.007 -5.501 1.00 0.00 N ATOM 657 CA CYS A 46 -5.817 4.610 -4.243 1.00 0.00 C ATOM 658 C CYS A 46 -4.314 4.411 -4.416 1.00 0.00 C ATOM 659 O CYS A 46 -3.511 5.165 -3.866 1.00 0.00 O ATOM 660 CB CYS A 46 -6.456 3.322 -3.720 1.00 0.00 C ATOM 661 SG CYS A 46 -7.848 3.594 -2.576 1.00 0.00 S ATOM 0 H CYS A 46 -6.842 4.236 -6.033 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.979 5.409 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.806 2.733 -4.567 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.693 2.730 -3.213 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.969 3.378 -3.198 1.00 0.00 H new ATOM 666 N ILE A 47 -3.942 3.392 -5.183 1.00 0.00 N ATOM 667 CA ILE A 47 -2.537 3.095 -5.429 1.00 0.00 C ATOM 668 C ILE A 47 -1.732 4.375 -5.631 1.00 0.00 C ATOM 669 O ILE A 47 -0.693 4.575 -4.999 1.00 0.00 O ATOM 670 CB ILE A 47 -2.360 2.192 -6.664 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.085 0.860 -6.456 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.883 1.959 -6.943 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.129 -0.003 -7.697 1.00 0.00 C ATOM 0 H ILE A 47 -4.594 2.758 -5.645 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.167 2.570 -4.548 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.798 2.692 -7.528 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.591 0.308 -5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.104 1.058 -6.124 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.775 1.319 -7.819 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.393 2.915 -7.129 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.422 1.476 -6.081 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.657 -0.931 -7.477 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.649 0.530 -8.493 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.113 -0.232 -8.017 1.00 0.00 H new ATOM 685 N THR A 48 -2.219 5.241 -6.514 1.00 0.00 N ATOM 686 CA THR A 48 -1.546 6.502 -6.798 1.00 0.00 C ATOM 687 C THR A 48 -1.531 7.407 -5.571 1.00 0.00 C ATOM 688 O THR A 48 -0.503 7.994 -5.235 1.00 0.00 O ATOM 689 CB THR A 48 -2.221 7.249 -7.964 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.264 6.410 -9.124 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.475 8.534 -8.289 1.00 0.00 C ATOM 0 H THR A 48 -3.077 5.092 -7.045 1.00 0.00 H new ATOM 0 HA THR A 48 -0.521 6.257 -7.077 1.00 0.00 H new ATOM 0 HB THR A 48 -3.237 7.504 -7.662 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.696 6.891 -9.860 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.971 9.043 -9.115 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.470 9.183 -7.413 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.449 8.298 -8.572 1.00 0.00 H new ATOM 699 N GLN A 49 -2.677 7.513 -4.906 1.00 0.00 N ATOM 700 CA GLN A 49 -2.794 8.347 -3.716 1.00 0.00 C ATOM 701 C GLN A 49 -1.716 7.994 -2.696 1.00 0.00 C ATOM 702 O GLN A 49 -0.936 8.852 -2.282 1.00 0.00 O ATOM 703 CB GLN A 49 -4.179 8.184 -3.088 1.00 0.00 C ATOM 704 CG GLN A 49 -4.351 8.949 -1.786 1.00 0.00 C ATOM 705 CD GLN A 49 -3.795 8.201 -0.591 1.00 0.00 C ATOM 706 OE1 GLN A 49 -2.715 8.518 -0.092 1.00 0.00 O ATOM 707 NE2 GLN A 49 -4.532 7.200 -0.123 1.00 0.00 N ATOM 0 H GLN A 49 -3.537 7.032 -5.171 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.659 9.386 -4.016 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.933 8.520 -3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.363 7.125 -2.905 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.853 9.915 -1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.410 9.149 -1.624 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.421 6.971 -0.567 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.209 6.661 0.680 1.00 0.00 H new ATOM 716 N ILE A 50 -1.679 6.728 -2.295 1.00 0.00 N ATOM 717 CA ILE A 50 -0.696 6.263 -1.325 1.00 0.00 C ATOM 718 C ILE A 50 0.665 6.907 -1.569 1.00 0.00 C ATOM 719 O ILE A 50 1.275 7.459 -0.654 1.00 0.00 O ATOM 720 CB ILE A 50 -0.542 4.731 -1.369 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.866 4.053 -1.013 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.561 4.282 -0.422 1.00 0.00 C ATOM 723 CD1 ILE A 50 -1.931 2.599 -1.425 1.00 0.00 C ATOM 0 H ILE A 50 -2.318 6.006 -2.627 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.062 6.555 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.266 4.437 -2.382 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.024 4.125 0.063 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.682 4.594 -1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.658 3.197 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.504 4.742 -0.717 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.313 4.585 0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.898 2.183 -1.141 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.805 2.521 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.137 2.044 -0.926 1.00 0.00 H new ATOM 840 N LYS A 59 4.557 -0.293 -0.029 1.00 0.00 N ATOM 841 CA LYS A 59 4.087 -1.484 0.669 1.00 0.00 C ATOM 842 C LYS A 59 2.573 -1.621 0.553 1.00 0.00 C ATOM 843 O LYS A 59 1.831 -0.673 0.816 1.00 0.00 O ATOM 844 CB LYS A 59 4.493 -1.429 2.144 1.00 0.00 C ATOM 845 CG LYS A 59 3.719 -0.401 2.950 1.00 0.00 C ATOM 846 CD LYS A 59 4.131 -0.414 4.413 1.00 0.00 C ATOM 847 CE LYS A 59 3.459 -1.548 5.171 1.00 0.00 C ATOM 848 NZ LYS A 59 2.025 -1.258 5.448 1.00 0.00 N ATOM 0 HA LYS A 59 4.550 -2.354 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.346 -2.413 2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.557 -1.204 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.887 0.592 2.533 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.651 -0.604 2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.214 -0.517 4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.870 0.538 4.874 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.538 -2.468 4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.983 -1.717 6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.643 -1.979 6.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.939 -0.319 5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.489 -1.273 4.557 1.00 0.00 H new ATOM 862 N CYS A 60 2.119 -2.806 0.159 1.00 0.00 N ATOM 863 CA CYS A 60 0.692 -3.068 0.009 1.00 0.00 C ATOM 864 C CYS A 60 -0.043 -2.845 1.327 1.00 0.00 C ATOM 865 O CYS A 60 0.416 -3.245 2.398 1.00 0.00 O ATOM 866 CB CYS A 60 0.464 -4.499 -0.480 1.00 0.00 C ATOM 867 SG CYS A 60 -1.289 -4.986 -0.563 1.00 0.00 S ATOM 0 H CYS A 60 2.719 -3.601 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 60 0.295 -2.372 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.908 -4.608 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.990 -5.186 0.183 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.939 -4.144 -1.310 1.00 0.00 H new ATOM 872 N PRO A 61 -1.212 -2.193 1.250 1.00 0.00 N ATOM 873 CA PRO A 61 -2.037 -1.903 2.427 1.00 0.00 C ATOM 874 C PRO A 61 -2.666 -3.160 3.018 1.00 0.00 C ATOM 875 O PRO A 61 -2.807 -3.283 4.235 1.00 0.00 O ATOM 876 CB PRO A 61 -3.120 -0.970 1.880 1.00 0.00 C ATOM 877 CG PRO A 61 -3.210 -1.302 0.431 1.00 0.00 C ATOM 878 CD PRO A 61 -1.820 -1.688 0.007 1.00 0.00 C ATOM 0 HA PRO A 61 -1.452 -1.470 3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.073 -1.132 2.383 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.854 0.076 2.031 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.911 -2.119 0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.570 -0.448 -0.143 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.835 -2.450 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.270 -0.835 -0.392 1.00 0.00 H new ATOM 886 N LEU A 62 -3.042 -4.092 2.149 1.00 0.00 N ATOM 887 CA LEU A 62 -3.657 -5.341 2.585 1.00 0.00 C ATOM 888 C LEU A 62 -2.629 -6.248 3.254 1.00 0.00 C ATOM 889 O LEU A 62 -2.833 -6.714 4.376 1.00 0.00 O ATOM 890 CB LEU A 62 -4.292 -6.063 1.395 1.00 0.00 C ATOM 891 CG LEU A 62 -5.715 -5.636 1.033 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.078 -6.117 -0.363 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.708 -6.168 2.057 1.00 0.00 C ATOM 0 H LEU A 62 -2.932 -4.006 1.139 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.433 -5.101 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.656 -5.913 0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.297 -7.133 1.605 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.761 -4.547 1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.094 -5.804 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.385 -5.688 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.015 -7.205 -0.401 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.716 -5.855 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.660 -7.257 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.460 -5.774 3.043 1.00 0.00 H new ATOM 905 N CYS A 63 -1.523 -6.494 2.560 1.00 0.00 N ATOM 906 CA CYS A 63 -0.462 -7.344 3.087 1.00 0.00 C ATOM 907 C CYS A 63 0.843 -6.564 3.223 1.00 0.00 C ATOM 908 O CYS A 63 1.105 -5.633 2.460 1.00 0.00 O ATOM 909 CB CYS A 63 -0.252 -8.556 2.178 1.00 0.00 C ATOM 910 SG CYS A 63 0.239 -8.133 0.476 1.00 0.00 S ATOM 0 H CYS A 63 -1.338 -6.116 1.631 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.764 -7.688 4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.513 -9.197 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.174 -9.136 2.145 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.319 -7.011 0.130 1.00 0.00 H new ATOM 915 N LYS A 64 1.658 -6.950 4.198 1.00 0.00 N ATOM 916 CA LYS A 64 2.936 -6.290 4.435 1.00 0.00 C ATOM 917 C LYS A 64 4.073 -7.048 3.758 1.00 0.00 C ATOM 918 O LYS A 64 5.137 -7.248 4.345 1.00 0.00 O ATOM 919 CB LYS A 64 3.206 -6.178 5.937 1.00 0.00 C ATOM 920 CG LYS A 64 2.655 -4.908 6.561 1.00 0.00 C ATOM 921 CD LYS A 64 2.880 -4.882 8.064 1.00 0.00 C ATOM 922 CE LYS A 64 2.347 -3.600 8.685 1.00 0.00 C ATOM 923 NZ LYS A 64 0.859 -3.553 8.669 1.00 0.00 N ATOM 0 H LYS A 64 1.456 -7.718 4.838 1.00 0.00 H new ATOM 0 HA LYS A 64 2.884 -5.289 4.007 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.769 -7.040 6.441 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.282 -6.220 6.108 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.133 -4.041 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.588 -4.831 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.389 -5.741 8.521 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.945 -4.974 8.275 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.702 -3.519 9.712 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.743 -2.742 8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.533 -2.714 9.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.524 -3.502 7.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.480 -4.410 9.120 1.00 0.00 H new