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 -15:sc= 0.0277 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.0247 K(o=0.052,f=-0.7) USER MOD Set 2.1: A 38 CYS SG : rot 175:sc= -7.22! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -0.688 K(o=-8,f=-11) USER MOD Set 2.3: A 60 CYS SG : rot 63:sc= 0.929 USER MOD Set 2.4: A 63 CYS SG : rot -37:sc= -1.04 USER MOD Set 3.1: A 23 CYS SG : rot 162:sc= -0.281 USER MOD Set 3.2: A 26 CYS SG : rot -52:sc= 0.225 USER MOD Set 3.3: A 43 CYS SG : rot -144:sc= -1.08 USER MOD Set 3.4: A 46 CYS SG : rot 103:sc= -5.18! USER MOD Single : A 31 GLN : amide:sc= -0.0142 K(o=-0.014,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -0.957 (180deg=-2.05!) USER MOD Single : A 45 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.41) USER MOD Single : A 48 THR OG1 : rot 79:sc= 0.152 USER MOD Single : A 49 GLN : amide:sc= -2.65! C(o=-2.6!,f=-4.1!) USER MOD Single : A 59 LYS NZ :NH3+ 145:sc= -0.627 (180deg=-1.17) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -16.110 -6.836 -8.217 1.00 0.00 N ATOM 267 CA VAL A 21 -15.141 -6.630 -7.147 1.00 0.00 C ATOM 268 C VAL A 21 -15.022 -5.152 -6.791 1.00 0.00 C ATOM 269 O VAL A 21 -14.940 -4.296 -7.673 1.00 0.00 O ATOM 270 CB VAL A 21 -13.751 -7.166 -7.538 1.00 0.00 C ATOM 271 CG1 VAL A 21 -13.224 -6.440 -8.767 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.782 -7.031 -6.373 1.00 0.00 C ATOM 0 HA VAL A 21 -15.504 -7.182 -6.280 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.845 -8.224 -7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.241 -6.832 -9.028 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.909 -6.593 -9.601 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.144 -5.374 -8.554 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.805 -7.414 -6.666 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.691 -5.981 -6.095 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.155 -7.601 -5.522 1.00 0.00 H new ATOM 282 N ILE A 22 -15.013 -4.860 -5.495 1.00 0.00 N ATOM 283 CA ILE A 22 -14.903 -3.486 -5.023 1.00 0.00 C ATOM 284 C ILE A 22 -13.547 -3.236 -4.371 1.00 0.00 C ATOM 285 O ILE A 22 -12.899 -4.163 -3.885 1.00 0.00 O ATOM 286 CB ILE A 22 -16.015 -3.146 -4.013 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.376 -3.589 -4.553 1.00 0.00 C ATOM 288 CG2 ILE A 22 -16.019 -1.655 -3.711 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.460 -3.632 -3.499 1.00 0.00 C ATOM 0 H ILE A 22 -15.081 -5.557 -4.753 1.00 0.00 H new ATOM 0 HA ILE A 22 -15.008 -2.843 -5.897 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.820 -3.684 -3.085 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.681 -2.909 -5.348 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.276 -4.578 -5.000 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.810 -1.431 -2.996 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.056 -1.367 -3.289 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -16.193 -1.098 -4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.397 -3.954 -3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.177 -4.334 -2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.588 -2.639 -3.068 1.00 0.00 H new ATOM 301 N CYS A 23 -13.124 -1.976 -4.363 1.00 0.00 N ATOM 302 CA CYS A 23 -11.845 -1.602 -3.770 1.00 0.00 C ATOM 303 C CYS A 23 -11.934 -1.594 -2.247 1.00 0.00 C ATOM 304 O CYS A 23 -12.698 -0.836 -1.648 1.00 0.00 O ATOM 305 CB CYS A 23 -11.410 -0.224 -4.274 1.00 0.00 C ATOM 306 SG CYS A 23 -9.686 0.204 -3.868 1.00 0.00 S ATOM 0 H CYS A 23 -13.648 -1.197 -4.761 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.103 -2.342 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.537 -0.187 -5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.071 0.532 -3.850 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.291 1.181 -4.629 1.00 0.00 H new ATOM 311 N PRO A 24 -11.134 -2.458 -1.603 1.00 0.00 N ATOM 312 CA PRO A 24 -11.103 -2.570 -0.142 1.00 0.00 C ATOM 313 C PRO A 24 -10.478 -1.346 0.520 1.00 0.00 C ATOM 314 O PRO A 24 -10.316 -1.304 1.739 1.00 0.00 O ATOM 315 CB PRO A 24 -10.238 -3.809 0.100 1.00 0.00 C ATOM 316 CG PRO A 24 -9.373 -3.910 -1.108 1.00 0.00 C ATOM 317 CD PRO A 24 -10.199 -3.391 -2.253 1.00 0.00 C ATOM 0 HA PRO A 24 -12.104 -2.643 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.641 -3.704 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.851 -4.702 0.223 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.462 -3.323 -0.986 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.067 -4.941 -1.284 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.582 -2.888 -2.998 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.726 -4.196 -2.766 1.00 0.00 H new ATOM 325 N ILE A 25 -10.130 -0.353 -0.292 1.00 0.00 N ATOM 326 CA ILE A 25 -9.525 0.871 0.216 1.00 0.00 C ATOM 327 C ILE A 25 -10.549 1.998 0.300 1.00 0.00 C ATOM 328 O ILE A 25 -10.717 2.623 1.347 1.00 0.00 O ATOM 329 CB ILE A 25 -8.349 1.327 -0.668 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.236 0.277 -0.656 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.820 2.672 -0.195 1.00 0.00 C ATOM 332 CD1 ILE A 25 -6.059 0.633 -1.536 1.00 0.00 C ATOM 0 H ILE A 25 -10.257 -0.373 -1.304 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.153 0.647 1.216 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.706 1.439 -1.692 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.886 0.142 0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.646 -0.679 -0.981 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.989 2.980 -0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.615 3.416 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.476 2.586 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.309 -0.156 -1.478 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.395 0.739 -2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.623 1.573 -1.198 1.00 0.00 H new ATOM 344 N CYS A 26 -11.234 2.250 -0.810 1.00 0.00 N ATOM 345 CA CYS A 26 -12.245 3.300 -0.863 1.00 0.00 C ATOM 346 C CYS A 26 -13.649 2.703 -0.888 1.00 0.00 C ATOM 347 O CYS A 26 -14.631 3.386 -0.596 1.00 0.00 O ATOM 348 CB CYS A 26 -12.031 4.180 -2.097 1.00 0.00 C ATOM 349 SG CYS A 26 -11.868 3.250 -3.655 1.00 0.00 S ATOM 0 H CYS A 26 -11.108 1.742 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.146 3.912 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.868 4.872 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.134 4.781 -1.950 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.953 2.337 -3.521 1.00 0.00 H new ATOM 354 N LEU A 27 -13.736 1.425 -1.238 1.00 0.00 N ATOM 355 CA LEU A 27 -15.019 0.734 -1.301 1.00 0.00 C ATOM 356 C LEU A 27 -15.859 1.250 -2.465 1.00 0.00 C ATOM 357 O LEU A 27 -17.045 1.539 -2.308 1.00 0.00 O ATOM 358 CB LEU A 27 -15.782 0.914 0.012 1.00 0.00 C ATOM 359 CG LEU A 27 -14.952 0.804 1.292 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.752 1.290 2.490 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.487 -0.629 1.504 1.00 0.00 C ATOM 0 H LEU A 27 -12.933 0.846 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.825 -0.327 -1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.263 1.892 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.576 0.168 0.053 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.072 1.439 1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.145 1.204 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.034 2.332 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.651 0.683 2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.898 -0.689 2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.354 -1.284 1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.875 -0.942 0.658 1.00 0.00 H new ATOM 373 N ASP A 28 -15.236 1.361 -3.633 1.00 0.00 N ATOM 374 CA ASP A 28 -15.927 1.839 -4.826 1.00 0.00 C ATOM 375 C ASP A 28 -15.749 0.863 -5.984 1.00 0.00 C ATOM 376 O ASP A 28 -14.679 0.278 -6.157 1.00 0.00 O ATOM 377 CB ASP A 28 -15.406 3.221 -5.223 1.00 0.00 C ATOM 378 CG ASP A 28 -16.068 3.750 -6.480 1.00 0.00 C ATOM 379 OD1 ASP A 28 -17.311 3.675 -6.573 1.00 0.00 O ATOM 380 OD2 ASP A 28 -15.342 4.238 -7.371 1.00 0.00 O ATOM 0 H ASP A 28 -14.254 1.127 -3.780 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.990 1.912 -4.596 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.577 3.920 -4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.328 3.169 -5.378 1.00 0.00 H new ATOM 385 N ILE A 29 -16.804 0.691 -6.774 1.00 0.00 N ATOM 386 CA ILE A 29 -16.764 -0.214 -7.916 1.00 0.00 C ATOM 387 C ILE A 29 -15.436 -0.105 -8.657 1.00 0.00 C ATOM 388 O ILE A 29 -15.199 0.856 -9.391 1.00 0.00 O ATOM 389 CB ILE A 29 -17.914 0.070 -8.900 1.00 0.00 C ATOM 390 CG1 ILE A 29 -19.265 -0.142 -8.214 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.792 -0.819 -10.128 1.00 0.00 C ATOM 392 CD1 ILE A 29 -20.441 0.337 -9.036 1.00 0.00 C ATOM 0 H ILE A 29 -17.697 1.167 -6.644 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.876 -1.224 -7.522 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.850 1.110 -9.221 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.391 -1.203 -7.998 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.264 0.380 -7.257 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.612 -0.606 -10.814 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.842 -0.623 -10.626 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.834 -1.865 -9.825 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -21.366 0.155 -8.488 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -20.338 1.405 -9.231 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.468 -0.203 -9.982 1.00 0.00 H new ATOM 404 N LEU A 30 -14.573 -1.096 -8.463 1.00 0.00 N ATOM 405 CA LEU A 30 -13.268 -1.113 -9.115 1.00 0.00 C ATOM 406 C LEU A 30 -13.418 -1.087 -10.633 1.00 0.00 C ATOM 407 O LEU A 30 -13.456 -2.134 -11.279 1.00 0.00 O ATOM 408 CB LEU A 30 -12.480 -2.353 -8.690 1.00 0.00 C ATOM 409 CG LEU A 30 -11.613 -2.201 -7.439 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.317 -3.561 -6.826 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.320 -1.471 -7.772 1.00 0.00 C ATOM 0 H LEU A 30 -14.753 -1.898 -7.860 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.723 -0.221 -8.807 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -13.185 -3.167 -8.522 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.838 -2.653 -9.518 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.164 -1.608 -6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.699 -3.433 -5.937 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.253 -4.047 -6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.787 -4.179 -7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.716 -1.372 -6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.765 -2.037 -8.520 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.552 -0.481 -8.164 1.00 0.00 H new ATOM 423 N GLN A 31 -13.499 0.115 -11.194 1.00 0.00 N ATOM 424 CA GLN A 31 -13.642 0.276 -12.636 1.00 0.00 C ATOM 425 C GLN A 31 -12.428 -0.284 -13.370 1.00 0.00 C ATOM 426 O GLN A 31 -12.555 -0.873 -14.444 1.00 0.00 O ATOM 427 CB GLN A 31 -13.830 1.752 -12.990 1.00 0.00 C ATOM 428 CG GLN A 31 -14.539 1.975 -14.316 1.00 0.00 C ATOM 429 CD GLN A 31 -15.047 3.394 -14.475 1.00 0.00 C ATOM 430 OE1 GLN A 31 -14.908 4.220 -13.573 1.00 0.00 O ATOM 431 NE2 GLN A 31 -15.639 3.685 -15.628 1.00 0.00 N ATOM 0 H GLN A 31 -13.468 0.991 -10.672 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.524 -0.281 -12.952 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -14.399 2.237 -12.197 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.854 2.236 -13.024 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -13.855 1.745 -15.133 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -15.377 1.282 -14.397 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -15.733 2.969 -16.348 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -16.000 4.625 -15.793 1.00 0.00 H new ATOM 440 N LYS A 32 -11.251 -0.097 -12.784 1.00 0.00 N ATOM 441 CA LYS A 32 -10.012 -0.584 -13.380 1.00 0.00 C ATOM 442 C LYS A 32 -9.138 -1.270 -12.336 1.00 0.00 C ATOM 443 O LYS A 32 -8.201 -0.684 -11.794 1.00 0.00 O ATOM 444 CB LYS A 32 -9.244 0.572 -14.025 1.00 0.00 C ATOM 445 CG LYS A 32 -9.003 1.741 -13.085 1.00 0.00 C ATOM 446 CD LYS A 32 -8.795 3.037 -13.850 1.00 0.00 C ATOM 447 CE LYS A 32 -10.118 3.715 -14.169 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.826 3.047 -15.296 1.00 0.00 N ATOM 0 H LYS A 32 -11.128 0.389 -11.896 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.270 -1.314 -14.147 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.284 0.203 -14.386 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.798 0.924 -14.895 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.852 1.848 -12.410 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.129 1.538 -12.467 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.172 3.711 -13.263 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.258 2.832 -14.776 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.754 3.705 -13.284 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.939 4.760 -14.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.436 3.736 -15.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.129 2.670 -15.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.408 2.268 -14.927 1.00 0.00 H new ATOM 462 N PRO A 33 -9.449 -2.542 -12.046 1.00 0.00 N ATOM 463 CA PRO A 33 -8.702 -3.336 -11.065 1.00 0.00 C ATOM 464 C PRO A 33 -7.300 -3.687 -11.551 1.00 0.00 C ATOM 465 O PRO A 33 -7.132 -4.288 -12.612 1.00 0.00 O ATOM 466 CB PRO A 33 -9.549 -4.602 -10.915 1.00 0.00 C ATOM 467 CG PRO A 33 -10.294 -4.714 -12.200 1.00 0.00 C ATOM 468 CD PRO A 33 -10.554 -3.303 -12.652 1.00 0.00 C ATOM 0 HA PRO A 33 -8.552 -2.794 -10.131 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.924 -5.478 -10.742 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.230 -4.524 -10.068 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.712 -5.261 -12.942 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.228 -5.258 -12.063 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.549 -3.222 -13.739 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.525 -2.944 -12.310 1.00 0.00 H new ATOM 476 N VAL A 34 -6.295 -3.308 -10.767 1.00 0.00 N ATOM 477 CA VAL A 34 -4.907 -3.584 -11.117 1.00 0.00 C ATOM 478 C VAL A 34 -4.259 -4.516 -10.099 1.00 0.00 C ATOM 479 O VAL A 34 -4.369 -4.307 -8.891 1.00 0.00 O ATOM 480 CB VAL A 34 -4.082 -2.286 -11.207 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.625 -2.600 -11.509 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.665 -1.357 -12.261 1.00 0.00 C ATOM 0 H VAL A 34 -6.417 -2.809 -9.886 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.917 -4.068 -12.094 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.127 -1.779 -10.243 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.058 -1.671 -11.569 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.215 -3.225 -10.715 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.556 -3.129 -12.459 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.070 -0.445 -12.311 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.651 -1.853 -13.231 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.692 -1.106 -11.997 1.00 0.00 H new ATOM 492 N THR A 35 -3.582 -5.546 -10.596 1.00 0.00 N ATOM 493 CA THR A 35 -2.916 -6.512 -9.730 1.00 0.00 C ATOM 494 C THR A 35 -1.442 -6.164 -9.551 1.00 0.00 C ATOM 495 O THR A 35 -0.648 -6.290 -10.483 1.00 0.00 O ATOM 496 CB THR A 35 -3.030 -7.942 -10.291 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.404 -8.265 -10.534 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.429 -8.951 -9.325 1.00 0.00 C ATOM 0 H THR A 35 -3.480 -5.733 -11.593 1.00 0.00 H new ATOM 0 HA THR A 35 -3.417 -6.469 -8.763 1.00 0.00 H new ATOM 0 HB THR A 35 -2.476 -7.986 -11.229 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.978 -7.619 -10.072 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.521 -9.954 -9.742 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.376 -8.719 -9.166 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.959 -8.904 -8.374 1.00 0.00 H new ATOM 506 N ILE A 36 -1.084 -5.728 -8.348 1.00 0.00 N ATOM 507 CA ILE A 36 0.295 -5.365 -8.047 1.00 0.00 C ATOM 508 C ILE A 36 1.139 -6.602 -7.760 1.00 0.00 C ATOM 509 O ILE A 36 0.641 -7.727 -7.793 1.00 0.00 O ATOM 510 CB ILE A 36 0.375 -4.411 -6.841 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.254 -5.060 -5.607 1.00 0.00 C ATOM 512 CG2 ILE A 36 -0.313 -3.092 -7.162 1.00 0.00 C ATOM 513 CD1 ILE A 36 -0.308 -4.144 -4.404 1.00 0.00 C ATOM 0 H ILE A 36 -1.730 -5.618 -7.566 1.00 0.00 H new ATOM 0 HA ILE A 36 0.687 -4.857 -8.928 1.00 0.00 H new ATOM 0 HB ILE A 36 1.424 -4.208 -6.626 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.265 -5.384 -5.853 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.313 -5.954 -5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.248 -2.428 -6.300 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.176 -2.625 -8.017 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.361 -3.276 -7.400 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.766 -4.670 -3.566 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.703 -3.840 -4.133 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.900 -3.261 -4.645 1.00 0.00 H new ATOM 525 N ASP A 37 2.419 -6.385 -7.476 1.00 0.00 N ATOM 526 CA ASP A 37 3.333 -7.482 -7.179 1.00 0.00 C ATOM 527 C ASP A 37 2.833 -8.300 -5.993 1.00 0.00 C ATOM 528 O ASP A 37 2.857 -9.531 -6.019 1.00 0.00 O ATOM 529 CB ASP A 37 4.734 -6.942 -6.888 1.00 0.00 C ATOM 530 CG ASP A 37 5.447 -6.476 -8.142 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.804 -7.335 -8.976 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.647 -5.253 -8.291 1.00 0.00 O ATOM 0 H ASP A 37 2.847 -5.460 -7.445 1.00 0.00 H new ATOM 0 HA ASP A 37 3.377 -8.132 -8.053 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.662 -6.112 -6.185 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.326 -7.719 -6.404 1.00 0.00 H new ATOM 537 N CYS A 38 2.380 -7.608 -4.952 1.00 0.00 N ATOM 538 CA CYS A 38 1.876 -8.269 -3.755 1.00 0.00 C ATOM 539 C CYS A 38 0.914 -9.396 -4.120 1.00 0.00 C ATOM 540 O CYS A 38 0.980 -10.489 -3.559 1.00 0.00 O ATOM 541 CB CYS A 38 1.174 -7.258 -2.846 1.00 0.00 C ATOM 542 SG CYS A 38 -0.606 -7.064 -3.186 1.00 0.00 S ATOM 0 H CYS A 38 2.352 -6.589 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 38 2.725 -8.698 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.303 -7.567 -1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.661 -6.289 -2.953 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.132 -6.266 -2.305 1.00 0.00 H new ATOM 547 N GLY A 39 0.020 -9.120 -5.065 1.00 0.00 N ATOM 548 CA GLY A 39 -0.943 -10.120 -5.489 1.00 0.00 C ATOM 549 C GLY A 39 -2.363 -9.759 -5.099 1.00 0.00 C ATOM 550 O GLY A 39 -3.168 -10.634 -4.780 1.00 0.00 O ATOM 0 H GLY A 39 -0.055 -8.223 -5.544 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.886 -10.239 -6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.682 -11.082 -5.048 1.00 0.00 H new ATOM 554 N HIS A 40 -2.671 -8.466 -5.123 1.00 0.00 N ATOM 555 CA HIS A 40 -4.004 -7.992 -4.768 1.00 0.00 C ATOM 556 C HIS A 40 -4.537 -7.028 -5.824 1.00 0.00 C ATOM 557 O HIS A 40 -3.771 -6.455 -6.597 1.00 0.00 O ATOM 558 CB HIS A 40 -3.977 -7.305 -3.402 1.00 0.00 C ATOM 559 CG HIS A 40 -3.806 -8.256 -2.257 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.303 -7.874 -1.031 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.077 -9.578 -2.157 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.270 -8.922 -0.227 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.735 -9.968 -0.885 1.00 0.00 N ATOM 0 H HIS A 40 -2.016 -7.729 -5.384 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.668 -8.855 -4.720 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.164 -6.579 -3.385 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.904 -6.748 -3.266 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.004 -6.931 -0.784 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.486 -10.209 -2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.922 -8.923 0.795 1.00 0.00 H new ATOM 571 N ASN A 41 -5.855 -6.856 -5.851 1.00 0.00 N ATOM 572 CA ASN A 41 -6.490 -5.963 -6.813 1.00 0.00 C ATOM 573 C ASN A 41 -6.909 -4.656 -6.148 1.00 0.00 C ATOM 574 O ASN A 41 -7.556 -4.659 -5.101 1.00 0.00 O ATOM 575 CB ASN A 41 -7.708 -6.642 -7.443 1.00 0.00 C ATOM 576 CG ASN A 41 -7.330 -7.560 -8.590 1.00 0.00 C ATOM 577 OD1 ASN A 41 -7.212 -7.124 -9.735 1.00 0.00 O ATOM 578 ND2 ASN A 41 -7.140 -8.838 -8.286 1.00 0.00 N ATOM 0 H ASN A 41 -6.504 -7.323 -5.218 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.765 -5.736 -7.594 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.235 -7.216 -6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.399 -5.880 -7.804 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.885 -9.503 -9.016 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.249 -9.155 -7.323 1.00 0.00 H new ATOM 585 N PHE A 42 -6.536 -3.539 -6.764 1.00 0.00 N ATOM 586 CA PHE A 42 -6.872 -2.224 -6.232 1.00 0.00 C ATOM 587 C PHE A 42 -7.341 -1.291 -7.345 1.00 0.00 C ATOM 588 O PHE A 42 -7.272 -1.631 -8.526 1.00 0.00 O ATOM 589 CB PHE A 42 -5.665 -1.615 -5.516 1.00 0.00 C ATOM 590 CG PHE A 42 -5.292 -2.335 -4.251 1.00 0.00 C ATOM 591 CD1 PHE A 42 -6.095 -2.246 -3.125 1.00 0.00 C ATOM 592 CD2 PHE A 42 -4.140 -3.102 -4.189 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.755 -2.907 -1.960 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.795 -3.766 -3.026 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.603 -3.667 -1.910 1.00 0.00 C ATOM 0 H PHE A 42 -6.001 -3.519 -7.632 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.685 -2.347 -5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.811 -1.620 -6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.880 -0.572 -5.281 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.997 -1.653 -3.158 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.504 -3.182 -5.058 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.390 -2.829 -1.090 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.895 -4.361 -2.990 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.334 -4.183 -1.000 1.00 0.00 H new ATOM 605 N CYS A 43 -7.819 -0.113 -6.958 1.00 0.00 N ATOM 606 CA CYS A 43 -8.301 0.871 -7.921 1.00 0.00 C ATOM 607 C CYS A 43 -7.243 1.938 -8.184 1.00 0.00 C ATOM 608 O CYS A 43 -6.571 2.403 -7.262 1.00 0.00 O ATOM 609 CB CYS A 43 -9.587 1.525 -7.412 1.00 0.00 C ATOM 610 SG CYS A 43 -9.315 3.043 -6.442 1.00 0.00 S ATOM 0 H CYS A 43 -7.883 0.184 -5.984 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.510 0.354 -8.858 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -10.224 1.760 -8.264 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -10.129 0.806 -6.798 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.194 3.111 -5.487 1.00 0.00 H new ATOM 615 N LEU A 44 -7.101 2.324 -9.447 1.00 0.00 N ATOM 616 CA LEU A 44 -6.125 3.337 -9.833 1.00 0.00 C ATOM 617 C LEU A 44 -6.212 4.553 -8.916 1.00 0.00 C ATOM 618 O LEU A 44 -5.197 5.045 -8.420 1.00 0.00 O ATOM 619 CB LEU A 44 -6.349 3.763 -11.285 1.00 0.00 C ATOM 620 CG LEU A 44 -5.257 4.636 -11.904 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.998 3.820 -12.154 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.750 5.268 -13.198 1.00 0.00 C ATOM 0 H LEU A 44 -7.650 1.951 -10.222 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.130 2.902 -9.738 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.457 2.865 -11.894 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.294 4.303 -11.343 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.015 5.434 -11.202 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.232 4.458 -12.595 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.634 3.415 -11.210 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.225 3.001 -12.837 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.960 5.886 -13.625 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.020 4.484 -13.906 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.623 5.887 -12.991 1.00 0.00 H new ATOM 634 N LYS A 45 -7.430 5.033 -8.691 1.00 0.00 N ATOM 635 CA LYS A 45 -7.651 6.189 -7.831 1.00 0.00 C ATOM 636 C LYS A 45 -6.951 6.010 -6.488 1.00 0.00 C ATOM 637 O LYS A 45 -6.601 6.986 -5.823 1.00 0.00 O ATOM 638 CB LYS A 45 -9.150 6.408 -7.611 1.00 0.00 C ATOM 639 CG LYS A 45 -9.484 7.016 -6.260 1.00 0.00 C ATOM 640 CD LYS A 45 -9.037 8.465 -6.174 1.00 0.00 C ATOM 641 CE LYS A 45 -10.168 9.419 -6.529 1.00 0.00 C ATOM 642 NZ LYS A 45 -10.219 9.698 -7.991 1.00 0.00 N ATOM 0 H LYS A 45 -8.280 4.639 -9.093 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.231 7.064 -8.326 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.533 7.058 -8.397 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.666 5.453 -7.708 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.559 6.955 -6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.002 6.438 -5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.683 8.678 -5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.196 8.628 -6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.118 8.992 -6.207 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.038 10.355 -5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.764 10.568 -8.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.252 9.819 -8.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.677 8.903 -8.480 1.00 0.00 H new ATOM 656 N CYS A 46 -6.747 4.757 -6.095 1.00 0.00 N ATOM 657 CA CYS A 46 -6.087 4.450 -4.832 1.00 0.00 C ATOM 658 C CYS A 46 -4.591 4.234 -5.038 1.00 0.00 C ATOM 659 O CYS A 46 -3.770 5.033 -4.586 1.00 0.00 O ATOM 660 CB CYS A 46 -6.710 3.205 -4.197 1.00 0.00 C ATOM 661 SG CYS A 46 -8.079 3.561 -3.050 1.00 0.00 S ATOM 0 H CYS A 46 -7.029 3.938 -6.633 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.225 5.299 -4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.074 2.550 -4.989 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.935 2.657 -3.662 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.212 3.309 -3.635 1.00 0.00 H new ATOM 666 N ILE A 47 -4.244 3.150 -5.724 1.00 0.00 N ATOM 667 CA ILE A 47 -2.847 2.830 -5.991 1.00 0.00 C ATOM 668 C ILE A 47 -2.052 4.085 -6.337 1.00 0.00 C ATOM 669 O ILE A 47 -0.929 4.272 -5.867 1.00 0.00 O ATOM 670 CB ILE A 47 -2.712 1.817 -7.143 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.430 0.513 -6.791 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.245 1.555 -7.448 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.585 -0.427 -7.966 1.00 0.00 C ATOM 0 H ILE A 47 -4.911 2.479 -6.105 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.445 2.387 -5.080 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.179 2.237 -8.034 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.878 0.005 -6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.416 0.747 -6.391 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.166 0.837 -8.264 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.761 2.488 -7.737 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.755 1.152 -6.561 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.102 -1.330 -7.643 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.164 0.062 -8.750 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.601 -0.691 -8.353 1.00 0.00 H new ATOM 685 N THR A 48 -2.643 4.945 -7.160 1.00 0.00 N ATOM 686 CA THR A 48 -1.992 6.183 -7.569 1.00 0.00 C ATOM 687 C THR A 48 -1.924 7.176 -6.414 1.00 0.00 C ATOM 688 O THR A 48 -0.934 7.890 -6.256 1.00 0.00 O ATOM 689 CB THR A 48 -2.726 6.840 -8.753 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.761 5.942 -9.867 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.042 8.136 -9.161 1.00 0.00 C ATOM 0 H THR A 48 -3.572 4.807 -7.557 1.00 0.00 H new ATOM 0 HA THR A 48 -0.981 5.920 -7.879 1.00 0.00 H new ATOM 0 HB THR A 48 -3.745 7.068 -8.439 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.462 5.272 -9.725 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.578 8.582 -9.999 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.043 8.829 -8.319 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.014 7.927 -9.458 1.00 0.00 H new ATOM 699 N GLN A 49 -2.981 7.214 -5.609 1.00 0.00 N ATOM 700 CA GLN A 49 -3.040 8.120 -4.468 1.00 0.00 C ATOM 701 C GLN A 49 -2.006 7.737 -3.415 1.00 0.00 C ATOM 702 O GLN A 49 -1.223 8.574 -2.966 1.00 0.00 O ATOM 703 CB GLN A 49 -4.440 8.109 -3.853 1.00 0.00 C ATOM 704 CG GLN A 49 -4.524 8.831 -2.518 1.00 0.00 C ATOM 705 CD GLN A 49 -4.051 7.974 -1.360 1.00 0.00 C ATOM 706 OE1 GLN A 49 -4.363 6.785 -1.285 1.00 0.00 O ATOM 707 NE2 GLN A 49 -3.294 8.575 -0.449 1.00 0.00 N ATOM 0 H GLN A 49 -3.808 6.628 -5.726 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.815 9.126 -4.823 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -5.138 8.571 -4.551 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.761 7.076 -3.719 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.923 9.739 -2.562 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.554 9.139 -2.340 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.060 9.563 -0.551 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.947 8.049 0.353 1.00 0.00 H new ATOM 716 N ILE A 50 -2.009 6.466 -3.025 1.00 0.00 N ATOM 717 CA ILE A 50 -1.070 5.973 -2.025 1.00 0.00 C ATOM 718 C ILE A 50 0.361 6.373 -2.369 1.00 0.00 C ATOM 719 O ILE A 50 1.087 6.904 -1.529 1.00 0.00 O ATOM 720 CB ILE A 50 -1.145 4.440 -1.891 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.576 4.003 -1.571 1.00 0.00 C ATOM 722 CG2 ILE A 50 -0.184 3.955 -0.815 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.921 2.629 -2.101 1.00 0.00 C ATOM 0 H ILE A 50 -2.651 5.760 -3.386 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.353 6.427 -1.075 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.853 3.992 -2.841 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.717 4.013 -0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.272 4.730 -1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.248 2.870 -0.732 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.834 4.239 -1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.449 4.408 0.140 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.950 2.385 -1.837 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.812 2.620 -3.186 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.249 1.891 -1.663 1.00 0.00 H new ATOM 840 N LYS A 59 3.897 0.345 -0.643 1.00 0.00 N ATOM 841 CA LYS A 59 3.516 -1.001 -0.231 1.00 0.00 C ATOM 842 C LYS A 59 2.007 -1.196 -0.338 1.00 0.00 C ATOM 843 O LYS A 59 1.269 -0.258 -0.642 1.00 0.00 O ATOM 844 CB LYS A 59 3.975 -1.267 1.204 1.00 0.00 C ATOM 845 CG LYS A 59 3.381 -0.307 2.220 1.00 0.00 C ATOM 846 CD LYS A 59 2.058 -0.819 2.765 1.00 0.00 C ATOM 847 CE LYS A 59 2.269 -1.863 3.851 1.00 0.00 C ATOM 848 NZ LYS A 59 2.641 -1.242 5.152 1.00 0.00 N ATOM 0 HA LYS A 59 4.005 -1.710 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.706 -2.287 1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.062 -1.201 1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.083 -0.165 3.041 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.231 0.668 1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.482 0.014 3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.471 -1.250 1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.357 -2.447 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.052 -2.555 3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.224 -1.791 5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.676 -1.235 5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.283 -0.266 5.186 1.00 0.00 H new ATOM 862 N CYS A 60 1.553 -2.419 -0.084 1.00 0.00 N ATOM 863 CA CYS A 60 0.132 -2.738 -0.150 1.00 0.00 C ATOM 864 C CYS A 60 -0.514 -2.630 1.228 1.00 0.00 C ATOM 865 O CYS A 60 0.041 -3.066 2.237 1.00 0.00 O ATOM 866 CB CYS A 60 -0.071 -4.146 -0.712 1.00 0.00 C ATOM 867 SG CYS A 60 -1.789 -4.742 -0.621 1.00 0.00 S ATOM 0 H CYS A 60 2.150 -3.206 0.170 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.346 -2.017 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.253 -4.160 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.572 -4.839 -0.169 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.551 -3.982 -1.350 1.00 0.00 H new ATOM 872 N PRO A 61 -1.716 -2.036 1.273 1.00 0.00 N ATOM 873 CA PRO A 61 -2.464 -1.858 2.521 1.00 0.00 C ATOM 874 C PRO A 61 -2.987 -3.178 3.077 1.00 0.00 C ATOM 875 O PRO A 61 -2.949 -3.413 4.285 1.00 0.00 O ATOM 876 CB PRO A 61 -3.628 -0.952 2.110 1.00 0.00 C ATOM 877 CG PRO A 61 -3.809 -1.205 0.653 1.00 0.00 C ATOM 878 CD PRO A 61 -2.436 -1.493 0.110 1.00 0.00 C ATOM 0 HA PRO A 61 -1.842 -1.443 3.314 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.533 -1.192 2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.402 0.096 2.305 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.480 -2.047 0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.251 -0.340 0.158 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.471 -2.209 -0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.958 -0.591 -0.273 1.00 0.00 H new ATOM 886 N LEU A 62 -3.475 -4.037 2.188 1.00 0.00 N ATOM 887 CA LEU A 62 -4.005 -5.335 2.590 1.00 0.00 C ATOM 888 C LEU A 62 -2.909 -6.208 3.192 1.00 0.00 C ATOM 889 O LEU A 62 -3.101 -6.832 4.237 1.00 0.00 O ATOM 890 CB LEU A 62 -4.637 -6.043 1.391 1.00 0.00 C ATOM 891 CG LEU A 62 -6.030 -5.561 0.984 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.492 -6.270 -0.280 1.00 0.00 C ATOM 893 CD2 LEU A 62 -7.023 -5.782 2.115 1.00 0.00 C ATOM 0 H LEU A 62 -3.514 -3.858 1.185 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.769 -5.169 3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.971 -5.930 0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.694 -7.109 1.612 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.977 -4.492 0.778 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.485 -5.914 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.794 -6.060 -1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.528 -7.345 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.009 -5.433 1.807 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.072 -6.844 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.700 -5.227 2.996 1.00 0.00 H new ATOM 905 N CYS A 63 -1.760 -6.248 2.527 1.00 0.00 N ATOM 906 CA CYS A 63 -0.631 -7.043 2.996 1.00 0.00 C ATOM 907 C CYS A 63 0.660 -6.230 2.958 1.00 0.00 C ATOM 908 O CYS A 63 0.818 -5.332 2.132 1.00 0.00 O ATOM 909 CB CYS A 63 -0.479 -8.303 2.142 1.00 0.00 C ATOM 910 SG CYS A 63 0.022 -7.979 0.421 1.00 0.00 S ATOM 0 H CYS A 63 -1.586 -5.739 1.661 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.826 -7.333 4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.259 -8.957 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.426 -8.843 2.138 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.556 -6.894 -0.002 1.00 0.00 H new ATOM 915 N LYS A 64 1.582 -6.553 3.859 1.00 0.00 N ATOM 916 CA LYS A 64 2.860 -5.855 3.930 1.00 0.00 C ATOM 917 C LYS A 64 3.901 -6.537 3.048 1.00 0.00 C ATOM 918 O LYS A 64 4.735 -7.304 3.532 1.00 0.00 O ATOM 919 CB LYS A 64 3.357 -5.804 5.376 1.00 0.00 C ATOM 920 CG LYS A 64 4.761 -5.241 5.518 1.00 0.00 C ATOM 921 CD LYS A 64 4.741 -3.734 5.711 1.00 0.00 C ATOM 922 CE LYS A 64 4.621 -3.362 7.181 1.00 0.00 C ATOM 923 NZ LYS A 64 5.931 -3.446 7.883 1.00 0.00 N ATOM 0 H LYS A 64 1.468 -7.294 4.550 1.00 0.00 H new ATOM 0 HA LYS A 64 2.711 -4.838 3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.670 -5.197 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.334 -6.810 5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.258 -5.711 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.344 -5.487 4.631 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.652 -3.301 5.298 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.906 -3.306 5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.226 -2.350 7.268 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.906 -4.026 7.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.807 -3.185 8.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 6.296 -4.418 7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.607 -2.794 7.436 1.00 0.00 H new