USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=12 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 -17:sc= 0.301 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.284 K(o=0.59,f=-0.067) USER MOD Set 2.1: A 38 CYS SG : rot -175:sc= -5.59! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -2.36 K(o=-8,f=-11!) USER MOD Set 2.3: A 60 CYS SG : rot 60:sc= 0.965 USER MOD Set 2.4: A 63 CYS SG : rot -34:sc= -0.995 USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= 0.815 USER MOD Set 3.2: A 26 CYS SG : rot -58:sc= -0.167 USER MOD Set 3.3: A 43 CYS SG : rot -137:sc= -0.872 USER MOD Set 3.4: A 46 CYS SG : rot 95:sc= -1.29 USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= -0.0487 (180deg=-0.307) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0197) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.815 -6.351 -8.658 1.00 0.00 N ATOM 267 CA VAL A 21 -14.946 -6.254 -7.492 1.00 0.00 C ATOM 268 C VAL A 21 -14.827 -4.811 -7.014 1.00 0.00 C ATOM 269 O VAL A 21 -14.756 -3.883 -7.820 1.00 0.00 O ATOM 270 CB VAL A 21 -13.538 -6.801 -7.793 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.653 -6.707 -6.560 1.00 0.00 C ATOM 272 CG2 VAL A 21 -13.621 -8.236 -8.292 1.00 0.00 C ATOM 0 HA VAL A 21 -15.402 -6.858 -6.707 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.090 -6.192 -8.578 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.663 -7.098 -6.792 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.568 -5.665 -6.251 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.093 -7.290 -5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.618 -8.607 -8.500 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -14.088 -8.860 -7.530 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -14.217 -8.270 -9.204 1.00 0.00 H new ATOM 282 N ILE A 22 -14.804 -4.630 -5.698 1.00 0.00 N ATOM 283 CA ILE A 22 -14.691 -3.299 -5.112 1.00 0.00 C ATOM 284 C ILE A 22 -13.311 -3.083 -4.500 1.00 0.00 C ATOM 285 O ILE A 22 -12.650 -4.034 -4.082 1.00 0.00 O ATOM 286 CB ILE A 22 -15.763 -3.068 -4.030 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.159 -3.314 -4.604 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.655 -1.657 -3.471 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.243 -3.373 -3.551 1.00 0.00 C ATOM 0 H ILE A 22 -14.862 -5.387 -5.017 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.843 -2.584 -5.921 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.596 -3.774 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.396 -2.522 -5.314 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.154 -4.251 -5.162 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.419 -1.509 -2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.669 -1.515 -3.030 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.800 -0.935 -4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.206 -3.550 -4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.030 -4.184 -2.854 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.276 -2.428 -3.009 1.00 0.00 H new ATOM 301 N CYS A 23 -12.883 -1.827 -4.449 1.00 0.00 N ATOM 302 CA CYS A 23 -11.583 -1.484 -3.887 1.00 0.00 C ATOM 303 C CYS A 23 -11.615 -1.547 -2.362 1.00 0.00 C ATOM 304 O CYS A 23 -12.328 -0.792 -1.700 1.00 0.00 O ATOM 305 CB CYS A 23 -11.160 -0.085 -4.341 1.00 0.00 C ATOM 306 SG CYS A 23 -9.376 0.243 -4.174 1.00 0.00 S ATOM 0 H CYS A 23 -13.418 -1.029 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.856 -2.212 -4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.447 0.049 -5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.711 0.656 -3.761 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.049 1.254 -4.923 1.00 0.00 H new ATOM 311 N PRO A 24 -10.826 -2.469 -1.792 1.00 0.00 N ATOM 312 CA PRO A 24 -10.745 -2.652 -0.339 1.00 0.00 C ATOM 313 C PRO A 24 -10.051 -1.486 0.355 1.00 0.00 C ATOM 314 O PRO A 24 -9.823 -1.518 1.565 1.00 0.00 O ATOM 315 CB PRO A 24 -9.919 -3.932 -0.189 1.00 0.00 C ATOM 316 CG PRO A 24 -9.103 -4.005 -1.433 1.00 0.00 C ATOM 317 CD PRO A 24 -9.950 -3.402 -2.520 1.00 0.00 C ATOM 0 HA PRO A 24 -11.732 -2.708 0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.286 -3.893 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.560 -4.807 -0.085 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.167 -3.458 -1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.842 -5.037 -1.669 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.342 -2.886 -3.263 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.524 -4.162 -3.050 1.00 0.00 H new ATOM 325 N ILE A 25 -9.719 -0.457 -0.417 1.00 0.00 N ATOM 326 CA ILE A 25 -9.052 0.720 0.126 1.00 0.00 C ATOM 327 C ILE A 25 -9.999 1.915 0.172 1.00 0.00 C ATOM 328 O ILE A 25 -10.034 2.655 1.156 1.00 0.00 O ATOM 329 CB ILE A 25 -7.810 1.096 -0.704 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.822 -0.072 -0.741 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.147 2.340 -0.131 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.640 0.165 -1.654 1.00 0.00 C ATOM 0 H ILE A 25 -9.901 -0.414 -1.420 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.739 0.467 1.139 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.125 1.313 -1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.458 -0.262 0.269 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.347 -0.971 -1.065 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.271 2.593 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.853 3.171 -0.152 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.842 2.149 0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.982 -0.704 -1.630 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.993 0.325 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.091 1.045 -1.318 1.00 0.00 H new ATOM 344 N CYS A 26 -10.766 2.098 -0.897 1.00 0.00 N ATOM 345 CA CYS A 26 -11.715 3.201 -0.979 1.00 0.00 C ATOM 346 C CYS A 26 -13.134 2.684 -1.197 1.00 0.00 C ATOM 347 O CYS A 26 -14.057 3.459 -1.452 1.00 0.00 O ATOM 348 CB CYS A 26 -11.327 4.152 -2.113 1.00 0.00 C ATOM 349 SG CYS A 26 -11.291 3.371 -3.758 1.00 0.00 S ATOM 0 H CYS A 26 -10.749 1.495 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.686 3.743 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.031 4.984 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.344 4.572 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.455 2.375 -3.747 1.00 0.00 H new ATOM 354 N LEU A 27 -13.300 1.370 -1.096 1.00 0.00 N ATOM 355 CA LEU A 27 -14.607 0.748 -1.282 1.00 0.00 C ATOM 356 C LEU A 27 -15.354 1.389 -2.447 1.00 0.00 C ATOM 357 O LEU A 27 -16.494 1.829 -2.299 1.00 0.00 O ATOM 358 CB LEU A 27 -15.436 0.865 -0.002 1.00 0.00 C ATOM 359 CG LEU A 27 -14.738 0.446 1.292 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.616 0.751 2.496 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.381 -1.032 1.251 1.00 0.00 C ATOM 0 H LEU A 27 -12.547 0.715 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.451 -0.306 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.761 1.900 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.335 0.259 -0.119 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.816 1.020 1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.102 0.446 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.820 1.821 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.555 0.205 2.409 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.885 -1.312 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.289 -1.623 1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.712 -1.222 0.411 1.00 0.00 H new ATOM 373 N ASP A 28 -14.705 1.435 -3.605 1.00 0.00 N ATOM 374 CA ASP A 28 -15.310 2.019 -4.797 1.00 0.00 C ATOM 375 C ASP A 28 -15.185 1.074 -5.988 1.00 0.00 C ATOM 376 O ASP A 28 -14.172 0.392 -6.148 1.00 0.00 O ATOM 377 CB ASP A 28 -14.651 3.361 -5.123 1.00 0.00 C ATOM 378 CG ASP A 28 -14.910 4.407 -4.057 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.086 4.595 -3.684 1.00 0.00 O ATOM 380 OD2 ASP A 28 -13.935 5.039 -3.597 1.00 0.00 O ATOM 0 H ASP A 28 -13.761 1.075 -3.744 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.369 2.182 -4.595 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.576 3.217 -5.233 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.024 3.723 -6.081 1.00 0.00 H new ATOM 385 N ILE A 29 -16.221 1.038 -6.819 1.00 0.00 N ATOM 386 CA ILE A 29 -16.227 0.176 -7.994 1.00 0.00 C ATOM 387 C ILE A 29 -14.879 0.209 -8.707 1.00 0.00 C ATOM 388 O ILE A 29 -14.572 1.154 -9.434 1.00 0.00 O ATOM 389 CB ILE A 29 -17.330 0.587 -8.988 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.704 0.516 -8.317 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.290 -0.302 -10.221 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.803 1.178 -9.118 1.00 0.00 C ATOM 0 H ILE A 29 -17.067 1.596 -6.700 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.425 -0.836 -7.642 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.152 1.616 -9.301 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.965 -0.529 -8.152 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.645 0.988 -7.336 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.075 0.001 -10.914 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.320 -0.205 -10.708 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.446 -1.340 -9.927 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.748 1.089 -8.582 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.565 2.232 -9.261 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.890 0.691 -10.089 1.00 0.00 H new ATOM 404 N LEU A 30 -14.079 -0.830 -8.494 1.00 0.00 N ATOM 405 CA LEU A 30 -12.764 -0.922 -9.118 1.00 0.00 C ATOM 406 C LEU A 30 -12.869 -0.792 -10.634 1.00 0.00 C ATOM 407 O LEU A 30 -13.066 -1.781 -11.338 1.00 0.00 O ATOM 408 CB LEU A 30 -12.097 -2.250 -8.753 1.00 0.00 C ATOM 409 CG LEU A 30 -11.385 -2.295 -7.401 1.00 0.00 C ATOM 410 CD1 LEU A 30 -10.979 -3.720 -7.059 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.170 -1.379 -7.407 1.00 0.00 C ATOM 0 H LEU A 30 -14.318 -1.620 -7.894 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.153 -0.100 -8.744 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.857 -3.031 -8.767 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.373 -2.496 -9.530 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.077 -1.942 -6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.474 -3.733 -6.093 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.867 -4.350 -7.012 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.305 -4.100 -7.826 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.676 -1.424 -6.437 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.476 -1.701 -8.183 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.487 -0.355 -7.606 1.00 0.00 H new ATOM 423 N GLN A 31 -12.734 0.434 -11.128 1.00 0.00 N ATOM 424 CA GLN A 31 -12.813 0.693 -12.561 1.00 0.00 C ATOM 425 C GLN A 31 -11.618 0.087 -13.290 1.00 0.00 C ATOM 426 O GLN A 31 -11.759 -0.470 -14.379 1.00 0.00 O ATOM 427 CB GLN A 31 -12.877 2.198 -12.826 1.00 0.00 C ATOM 428 CG GLN A 31 -14.233 2.813 -12.518 1.00 0.00 C ATOM 429 CD GLN A 31 -14.144 4.292 -12.198 1.00 0.00 C ATOM 430 OE1 GLN A 31 -13.159 4.953 -12.531 1.00 0.00 O ATOM 431 NE2 GLN A 31 -15.174 4.821 -11.549 1.00 0.00 N ATOM 0 H GLN A 31 -12.569 1.263 -10.558 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.722 0.226 -12.940 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.116 2.697 -12.226 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.631 2.385 -13.871 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.895 2.669 -13.372 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.682 2.289 -11.674 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -15.970 4.237 -11.292 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.170 5.812 -11.307 1.00 0.00 H new ATOM 440 N LYS A 32 -10.441 0.199 -12.683 1.00 0.00 N ATOM 441 CA LYS A 32 -9.221 -0.338 -13.272 1.00 0.00 C ATOM 442 C LYS A 32 -8.400 -1.092 -12.231 1.00 0.00 C ATOM 443 O LYS A 32 -7.496 -0.542 -11.601 1.00 0.00 O ATOM 444 CB LYS A 32 -8.384 0.790 -13.879 1.00 0.00 C ATOM 445 CG LYS A 32 -9.119 1.591 -14.940 1.00 0.00 C ATOM 446 CD LYS A 32 -8.283 2.759 -15.436 1.00 0.00 C ATOM 447 CE LYS A 32 -8.732 3.220 -16.814 1.00 0.00 C ATOM 448 NZ LYS A 32 -8.408 2.218 -17.867 1.00 0.00 N ATOM 0 H LYS A 32 -10.307 0.658 -11.782 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.504 -1.036 -14.060 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.066 1.463 -13.083 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.481 0.365 -14.317 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.371 0.941 -15.778 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.058 1.963 -14.531 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.359 3.587 -14.731 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.233 2.467 -15.473 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.807 3.402 -16.804 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.251 4.168 -17.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.375 2.687 -18.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.483 1.787 -17.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.139 1.479 -17.879 1.00 0.00 H new ATOM 462 N PRO A 33 -8.718 -2.382 -12.046 1.00 0.00 N ATOM 463 CA PRO A 33 -8.019 -3.239 -11.083 1.00 0.00 C ATOM 464 C PRO A 33 -6.591 -3.551 -11.515 1.00 0.00 C ATOM 465 O PRO A 33 -6.355 -4.005 -12.635 1.00 0.00 O ATOM 466 CB PRO A 33 -8.864 -4.515 -11.066 1.00 0.00 C ATOM 467 CG PRO A 33 -9.539 -4.540 -12.395 1.00 0.00 C ATOM 468 CD PRO A 33 -9.783 -3.103 -12.762 1.00 0.00 C ATOM 0 HA PRO A 33 -7.923 -2.762 -10.108 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.243 -5.399 -10.921 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.590 -4.498 -10.253 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.915 -5.033 -13.141 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.476 -5.095 -12.347 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.720 -2.947 -13.839 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.773 -2.771 -12.449 1.00 0.00 H new ATOM 476 N VAL A 34 -5.640 -3.307 -10.619 1.00 0.00 N ATOM 477 CA VAL A 34 -4.234 -3.564 -10.908 1.00 0.00 C ATOM 478 C VAL A 34 -3.624 -4.505 -9.875 1.00 0.00 C ATOM 479 O VAL A 34 -3.592 -4.200 -8.682 1.00 0.00 O ATOM 480 CB VAL A 34 -3.419 -2.257 -10.939 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.951 -2.549 -11.211 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.983 -1.302 -11.980 1.00 0.00 C ATOM 0 H VAL A 34 -5.817 -2.932 -9.687 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.194 -4.032 -11.891 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.495 -1.779 -9.962 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.391 -1.614 -11.229 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.556 -3.193 -10.425 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.852 -3.050 -12.174 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.395 -0.384 -11.988 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.940 -1.769 -12.964 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.019 -1.067 -11.735 1.00 0.00 H new ATOM 492 N THR A 35 -3.141 -5.653 -10.341 1.00 0.00 N ATOM 493 CA THR A 35 -2.532 -6.640 -9.459 1.00 0.00 C ATOM 494 C THR A 35 -1.059 -6.331 -9.220 1.00 0.00 C ATOM 495 O THR A 35 -0.319 -6.030 -10.157 1.00 0.00 O ATOM 496 CB THR A 35 -2.660 -8.063 -10.035 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.024 -8.333 -10.377 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.167 -9.098 -9.035 1.00 0.00 C ATOM 0 H THR A 35 -3.160 -5.922 -11.325 1.00 0.00 H new ATOM 0 HA THR A 35 -3.068 -6.590 -8.511 1.00 0.00 H new ATOM 0 HB THR A 35 -2.043 -8.125 -10.931 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.608 -7.688 -9.926 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.267 -10.095 -9.464 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.120 -8.907 -8.801 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.760 -9.034 -8.123 1.00 0.00 H new ATOM 506 N ILE A 36 -0.639 -6.408 -7.961 1.00 0.00 N ATOM 507 CA ILE A 36 0.747 -6.137 -7.601 1.00 0.00 C ATOM 508 C ILE A 36 1.481 -7.423 -7.236 1.00 0.00 C ATOM 509 O ILE A 36 0.889 -8.503 -7.213 1.00 0.00 O ATOM 510 CB ILE A 36 0.840 -5.154 -6.420 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.094 -5.710 -5.205 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.279 -3.796 -6.815 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.343 -4.929 -3.933 1.00 0.00 C ATOM 0 H ILE A 36 -1.239 -6.656 -7.174 1.00 0.00 H new ATOM 0 HA ILE A 36 1.218 -5.687 -8.475 1.00 0.00 H new ATOM 0 HB ILE A 36 1.889 -5.029 -6.153 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.975 -5.714 -5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.392 -6.747 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.352 -3.112 -5.969 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.849 -3.397 -7.654 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.766 -3.904 -7.105 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.217 -5.380 -3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.407 -4.947 -3.698 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.019 -3.897 -4.070 1.00 0.00 H new ATOM 525 N ASP A 37 2.772 -7.300 -6.951 1.00 0.00 N ATOM 526 CA ASP A 37 3.588 -8.452 -6.584 1.00 0.00 C ATOM 527 C ASP A 37 2.857 -9.337 -5.579 1.00 0.00 C ATOM 528 O ASP A 37 2.882 -10.563 -5.682 1.00 0.00 O ATOM 529 CB ASP A 37 4.925 -7.992 -6.001 1.00 0.00 C ATOM 530 CG ASP A 37 5.836 -9.154 -5.656 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.418 -9.748 -6.588 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.967 -9.470 -4.455 1.00 0.00 O ATOM 0 H ASP A 37 3.277 -6.414 -6.967 1.00 0.00 H new ATOM 0 HA ASP A 37 3.776 -9.036 -7.485 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.426 -7.341 -6.718 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.743 -7.399 -5.105 1.00 0.00 H new ATOM 537 N CYS A 38 2.207 -8.706 -4.606 1.00 0.00 N ATOM 538 CA CYS A 38 1.471 -9.435 -3.580 1.00 0.00 C ATOM 539 C CYS A 38 0.267 -10.154 -4.183 1.00 0.00 C ATOM 540 O CYS A 38 -0.125 -11.224 -3.720 1.00 0.00 O ATOM 541 CB CYS A 38 1.009 -8.479 -2.479 1.00 0.00 C ATOM 542 SG CYS A 38 -0.625 -7.733 -2.778 1.00 0.00 S ATOM 0 H CYS A 38 2.175 -7.691 -4.507 1.00 0.00 H new ATOM 0 HA CYS A 38 2.139 -10.180 -3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.982 -9.018 -1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.746 -7.683 -2.372 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.878 -6.857 -1.851 1.00 0.00 H new ATOM 547 N GLY A 39 -0.315 -9.557 -5.219 1.00 0.00 N ATOM 548 CA GLY A 39 -1.467 -10.154 -5.868 1.00 0.00 C ATOM 549 C GLY A 39 -2.721 -9.316 -5.709 1.00 0.00 C ATOM 550 O GLY A 39 -3.414 -9.031 -6.686 1.00 0.00 O ATOM 0 H GLY A 39 -0.009 -8.671 -5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.254 -10.287 -6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.641 -11.146 -5.451 1.00 0.00 H new ATOM 554 N HIS A 40 -3.014 -8.922 -4.474 1.00 0.00 N ATOM 555 CA HIS A 40 -4.194 -8.112 -4.190 1.00 0.00 C ATOM 556 C HIS A 40 -4.430 -7.089 -5.298 1.00 0.00 C ATOM 557 O HIS A 40 -3.489 -6.631 -5.943 1.00 0.00 O ATOM 558 CB HIS A 40 -4.039 -7.400 -2.847 1.00 0.00 C ATOM 559 CG HIS A 40 -4.094 -8.323 -1.669 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.297 -8.171 -0.554 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.860 -9.415 -1.435 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.568 -9.129 0.313 1.00 0.00 C ATOM 563 NE2 HIS A 40 -4.514 -9.898 -0.197 1.00 0.00 N ATOM 0 H HIS A 40 -2.451 -9.150 -3.654 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.057 -8.776 -4.143 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.089 -6.866 -2.836 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.826 -6.652 -2.749 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.606 -7.433 -0.420 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.605 -9.829 -2.099 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.097 -9.262 1.276 1.00 0.00 H new ATOM 571 N ASN A 41 -5.694 -6.736 -5.511 1.00 0.00 N ATOM 572 CA ASN A 41 -6.053 -5.769 -6.541 1.00 0.00 C ATOM 573 C ASN A 41 -6.397 -4.417 -5.922 1.00 0.00 C ATOM 574 O ASN A 41 -7.077 -4.347 -4.898 1.00 0.00 O ATOM 575 CB ASN A 41 -7.238 -6.283 -7.362 1.00 0.00 C ATOM 576 CG ASN A 41 -6.821 -7.307 -8.399 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.545 -6.966 -9.549 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.774 -8.572 -7.996 1.00 0.00 N ATOM 0 H ASN A 41 -6.486 -7.105 -4.984 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.193 -5.640 -7.198 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.975 -6.727 -6.693 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.724 -5.443 -7.859 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.501 -9.306 -8.650 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.011 -8.810 -7.033 1.00 0.00 H new ATOM 585 N PHE A 42 -5.924 -3.347 -6.550 1.00 0.00 N ATOM 586 CA PHE A 42 -6.181 -1.997 -6.061 1.00 0.00 C ATOM 587 C PHE A 42 -6.489 -1.050 -7.217 1.00 0.00 C ATOM 588 O PHE A 42 -5.944 -1.189 -8.312 1.00 0.00 O ATOM 589 CB PHE A 42 -4.977 -1.481 -5.271 1.00 0.00 C ATOM 590 CG PHE A 42 -4.721 -2.243 -4.003 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.670 -2.275 -2.994 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.530 -2.928 -3.819 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.437 -2.976 -1.825 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.292 -3.631 -2.653 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.247 -3.654 -1.655 1.00 0.00 C ATOM 0 H PHE A 42 -5.360 -3.388 -7.399 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.050 -2.034 -5.403 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.090 -1.532 -5.902 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.135 -0.430 -5.028 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.603 -1.746 -3.122 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.780 -2.912 -4.596 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.185 -2.993 -1.046 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.361 -4.162 -2.522 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.063 -4.202 -0.743 1.00 0.00 H new ATOM 605 N CYS A 43 -7.368 -0.085 -6.965 1.00 0.00 N ATOM 606 CA CYS A 43 -7.751 0.886 -7.983 1.00 0.00 C ATOM 607 C CYS A 43 -6.648 1.919 -8.192 1.00 0.00 C ATOM 608 O CYS A 43 -6.039 2.396 -7.233 1.00 0.00 O ATOM 609 CB CYS A 43 -9.052 1.586 -7.585 1.00 0.00 C ATOM 610 SG CYS A 43 -8.810 3.133 -6.654 1.00 0.00 S ATOM 0 H CYS A 43 -7.828 0.045 -6.064 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.905 0.351 -8.920 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.626 1.803 -8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.650 0.902 -6.983 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.651 3.180 -5.664 1.00 0.00 H new ATOM 615 N LEU A 44 -6.396 2.261 -9.450 1.00 0.00 N ATOM 616 CA LEU A 44 -5.367 3.238 -9.786 1.00 0.00 C ATOM 617 C LEU A 44 -5.439 4.446 -8.858 1.00 0.00 C ATOM 618 O LEU A 44 -4.455 4.803 -8.209 1.00 0.00 O ATOM 619 CB LEU A 44 -5.518 3.688 -11.241 1.00 0.00 C ATOM 620 CG LEU A 44 -4.606 4.830 -11.688 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.161 4.362 -11.760 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.058 5.379 -13.034 1.00 0.00 C ATOM 0 H LEU A 44 -6.890 1.876 -10.255 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.394 2.763 -9.658 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.335 2.829 -11.887 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.552 3.992 -11.401 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.671 5.631 -10.951 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.526 5.188 -12.080 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.841 4.018 -10.777 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.079 3.544 -12.475 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.397 6.191 -13.336 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.023 4.586 -13.781 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.078 5.754 -12.950 1.00 0.00 H new ATOM 634 N LYS A 45 -6.610 5.070 -8.798 1.00 0.00 N ATOM 635 CA LYS A 45 -6.813 6.236 -7.946 1.00 0.00 C ATOM 636 C LYS A 45 -6.189 6.021 -6.571 1.00 0.00 C ATOM 637 O LYS A 45 -5.751 6.971 -5.921 1.00 0.00 O ATOM 638 CB LYS A 45 -8.307 6.532 -7.799 1.00 0.00 C ATOM 639 CG LYS A 45 -9.018 6.749 -9.124 1.00 0.00 C ATOM 640 CD LYS A 45 -8.652 8.088 -9.740 1.00 0.00 C ATOM 641 CE LYS A 45 -9.015 8.140 -11.216 1.00 0.00 C ATOM 642 NZ LYS A 45 -9.137 9.541 -11.709 1.00 0.00 N ATOM 0 H LYS A 45 -7.434 4.788 -9.329 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.324 7.089 -8.418 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.783 5.705 -7.272 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.434 7.419 -7.179 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.757 5.947 -9.814 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.096 6.700 -8.972 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.169 8.887 -9.209 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.583 8.265 -9.621 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.255 7.616 -11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.957 7.615 -11.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.385 9.533 -12.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.880 10.034 -11.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.231 10.035 -11.579 1.00 0.00 H new ATOM 656 N CYS A 46 -6.150 4.767 -6.134 1.00 0.00 N ATOM 657 CA CYS A 46 -5.578 4.426 -4.837 1.00 0.00 C ATOM 658 C CYS A 46 -4.066 4.246 -4.939 1.00 0.00 C ATOM 659 O CYS A 46 -3.299 4.983 -4.318 1.00 0.00 O ATOM 660 CB CYS A 46 -6.220 3.149 -4.293 1.00 0.00 C ATOM 661 SG CYS A 46 -7.655 3.440 -3.209 1.00 0.00 S ATOM 0 H CYS A 46 -6.508 3.969 -6.659 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.782 5.248 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.532 2.527 -5.132 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.469 2.585 -3.740 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.749 3.358 -3.906 1.00 0.00 H new ATOM 666 N ILE A 47 -3.646 3.261 -5.726 1.00 0.00 N ATOM 667 CA ILE A 47 -2.226 2.985 -5.911 1.00 0.00 C ATOM 668 C ILE A 47 -1.466 4.249 -6.298 1.00 0.00 C ATOM 669 O ILE A 47 -0.257 4.349 -6.087 1.00 0.00 O ATOM 670 CB ILE A 47 -1.998 1.911 -6.991 1.00 0.00 C ATOM 671 CG1 ILE A 47 -2.560 0.565 -6.529 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.516 1.790 -7.312 1.00 0.00 C ATOM 673 CD1 ILE A 47 -2.604 -0.479 -7.623 1.00 0.00 C ATOM 0 H ILE A 47 -4.268 2.641 -6.245 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.849 2.616 -4.957 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.523 2.211 -7.898 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.953 0.191 -5.705 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.567 0.715 -6.140 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.370 1.027 -8.077 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.144 2.747 -7.678 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.030 1.509 -6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.013 -1.407 -7.224 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.235 -0.125 -8.438 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.596 -0.658 -7.996 1.00 0.00 H new ATOM 685 N THR A 48 -2.183 5.215 -6.864 1.00 0.00 N ATOM 686 CA THR A 48 -1.577 6.473 -7.280 1.00 0.00 C ATOM 687 C THR A 48 -1.478 7.448 -6.112 1.00 0.00 C ATOM 688 O THR A 48 -0.575 8.283 -6.065 1.00 0.00 O ATOM 689 CB THR A 48 -2.378 7.133 -8.418 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.498 7.877 -9.269 1.00 0.00 O ATOM 691 CG2 THR A 48 -3.451 8.055 -7.861 1.00 0.00 C ATOM 0 H THR A 48 -3.185 5.150 -7.045 1.00 0.00 H new ATOM 0 HA THR A 48 -0.575 6.238 -7.640 1.00 0.00 H new ATOM 0 HB THR A 48 -2.862 6.345 -8.995 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.015 8.292 -9.991 1.00 0.00 H new ATOM 0 HG21 THR A 48 -4.003 8.509 -8.684 1.00 0.00 H new ATOM 0 HG22 THR A 48 -4.136 7.481 -7.237 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.984 8.837 -7.262 1.00 0.00 H new ATOM 699 N GLN A 49 -2.411 7.335 -5.172 1.00 0.00 N ATOM 700 CA GLN A 49 -2.427 8.208 -4.004 1.00 0.00 C ATOM 701 C GLN A 49 -1.381 7.772 -2.984 1.00 0.00 C ATOM 702 O GLN A 49 -0.632 8.595 -2.458 1.00 0.00 O ATOM 703 CB GLN A 49 -3.815 8.208 -3.361 1.00 0.00 C ATOM 704 CG GLN A 49 -4.746 9.270 -3.923 1.00 0.00 C ATOM 705 CD GLN A 49 -4.557 10.621 -3.262 1.00 0.00 C ATOM 706 OE1 GLN A 49 -5.089 10.876 -2.181 1.00 0.00 O ATOM 707 NE2 GLN A 49 -3.797 11.496 -3.910 1.00 0.00 N ATOM 0 H GLN A 49 -3.165 6.648 -5.196 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.187 9.219 -4.334 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.270 7.227 -3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.709 8.361 -2.287 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.575 9.367 -4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.779 8.948 -3.793 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.376 11.242 -4.804 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.634 12.422 -3.514 1.00 0.00 H new ATOM 716 N ILE A 50 -1.336 6.473 -2.708 1.00 0.00 N ATOM 717 CA ILE A 50 -0.381 5.928 -1.752 1.00 0.00 C ATOM 718 C ILE A 50 1.039 6.383 -2.072 1.00 0.00 C ATOM 719 O ILE A 50 1.757 6.872 -1.201 1.00 0.00 O ATOM 720 CB ILE A 50 -0.422 4.388 -1.729 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.840 3.899 -1.427 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.561 3.847 -0.702 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.103 2.484 -1.894 1.00 0.00 C ATOM 0 H ILE A 50 -1.950 5.778 -3.133 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.668 6.305 -0.771 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.131 4.016 -2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.015 3.957 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.556 4.569 -1.903 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.520 2.758 -0.698 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.570 4.171 -0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.299 4.224 0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.127 2.204 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.961 2.425 -2.973 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.411 1.803 -1.399 1.00 0.00 H new ATOM 840 N LYS A 59 3.982 0.045 -0.097 1.00 0.00 N ATOM 841 CA LYS A 59 3.606 -1.232 0.499 1.00 0.00 C ATOM 842 C LYS A 59 2.103 -1.464 0.383 1.00 0.00 C ATOM 843 O LYS A 59 1.325 -0.517 0.259 1.00 0.00 O ATOM 844 CB LYS A 59 4.028 -1.276 1.969 1.00 0.00 C ATOM 845 CG LYS A 59 3.187 -0.387 2.870 1.00 0.00 C ATOM 846 CD LYS A 59 3.564 -0.560 4.332 1.00 0.00 C ATOM 847 CE LYS A 59 2.435 -0.125 5.253 1.00 0.00 C ATOM 848 NZ LYS A 59 2.377 1.356 5.398 1.00 0.00 N ATOM 0 HA LYS A 59 4.121 -2.024 -0.044 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.965 -2.304 2.326 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.073 -0.975 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.319 0.655 2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.132 -0.624 2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.810 -1.604 4.524 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.458 0.024 4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.485 -0.489 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.570 -0.581 6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.594 1.612 6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.274 1.701 5.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.222 1.790 4.466 1.00 0.00 H new ATOM 862 N CYS A 60 1.699 -2.730 0.425 1.00 0.00 N ATOM 863 CA CYS A 60 0.290 -3.087 0.326 1.00 0.00 C ATOM 864 C CYS A 60 -0.391 -3.000 1.690 1.00 0.00 C ATOM 865 O CYS A 60 0.156 -3.413 2.712 1.00 0.00 O ATOM 866 CB CYS A 60 0.139 -4.500 -0.241 1.00 0.00 C ATOM 867 SG CYS A 60 -1.565 -5.142 -0.195 1.00 0.00 S ATOM 0 H CYS A 60 2.329 -3.526 0.527 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.192 -2.378 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.490 -4.505 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.786 -5.176 0.319 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.342 -4.359 -0.883 1.00 0.00 H new ATOM 872 N PRO A 61 -1.613 -2.448 1.706 1.00 0.00 N ATOM 873 CA PRO A 61 -2.396 -2.294 2.936 1.00 0.00 C ATOM 874 C PRO A 61 -2.884 -3.631 3.484 1.00 0.00 C ATOM 875 O PRO A 61 -2.701 -3.933 4.664 1.00 0.00 O ATOM 876 CB PRO A 61 -3.581 -1.431 2.497 1.00 0.00 C ATOM 877 CG PRO A 61 -3.720 -1.693 1.037 1.00 0.00 C ATOM 878 CD PRO A 61 -2.327 -1.934 0.525 1.00 0.00 C ATOM 0 HA PRO A 61 -1.807 -1.855 3.741 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.489 -1.702 3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.396 -0.375 2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.358 -2.558 0.855 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.181 -0.845 0.530 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.319 -2.653 -0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.873 -1.017 0.149 1.00 0.00 H new ATOM 886 N LEU A 62 -3.505 -4.427 2.622 1.00 0.00 N ATOM 887 CA LEU A 62 -4.020 -5.733 3.019 1.00 0.00 C ATOM 888 C LEU A 62 -2.916 -6.589 3.633 1.00 0.00 C ATOM 889 O LEU A 62 -3.057 -7.097 4.746 1.00 0.00 O ATOM 890 CB LEU A 62 -4.628 -6.452 1.814 1.00 0.00 C ATOM 891 CG LEU A 62 -5.889 -5.821 1.222 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.175 -6.395 -0.157 1.00 0.00 C ATOM 893 CD2 LEU A 62 -7.077 -6.034 2.148 1.00 0.00 C ATOM 0 H LEU A 62 -3.665 -4.191 1.643 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.795 -5.578 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.872 -6.509 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.861 -7.476 2.107 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.722 -4.749 1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.076 -5.935 -0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.333 -6.190 -0.818 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.322 -7.472 -0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.965 -5.578 1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.246 -7.102 2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.872 -5.574 3.115 1.00 0.00 H new ATOM 905 N CYS A 63 -1.818 -6.742 2.902 1.00 0.00 N ATOM 906 CA CYS A 63 -0.689 -7.535 3.374 1.00 0.00 C ATOM 907 C CYS A 63 0.600 -6.719 3.340 1.00 0.00 C ATOM 908 O CYS A 63 0.830 -5.938 2.417 1.00 0.00 O ATOM 909 CB CYS A 63 -0.531 -8.795 2.520 1.00 0.00 C ATOM 910 SG CYS A 63 -0.019 -8.469 0.802 1.00 0.00 S ATOM 0 H CYS A 63 -1.685 -6.327 1.980 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.887 -7.826 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.204 -9.449 2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.478 -9.335 2.510 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.540 -7.348 0.399 1.00 0.00 H new ATOM 915 N LYS A 64 1.439 -6.906 4.354 1.00 0.00 N ATOM 916 CA LYS A 64 2.706 -6.190 4.441 1.00 0.00 C ATOM 917 C LYS A 64 3.825 -6.980 3.770 1.00 0.00 C ATOM 918 O LYS A 64 4.588 -7.683 4.433 1.00 0.00 O ATOM 919 CB LYS A 64 3.064 -5.922 5.905 1.00 0.00 C ATOM 920 CG LYS A 64 4.042 -4.775 6.092 1.00 0.00 C ATOM 921 CD LYS A 64 4.544 -4.699 7.524 1.00 0.00 C ATOM 922 CE LYS A 64 5.744 -3.771 7.645 1.00 0.00 C ATOM 923 NZ LYS A 64 6.991 -4.408 7.138 1.00 0.00 N ATOM 0 H LYS A 64 1.264 -7.548 5.127 1.00 0.00 H new ATOM 0 HA LYS A 64 2.594 -5.239 3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 64 2.151 -5.704 6.459 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.491 -6.827 6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.887 -4.902 5.415 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.558 -3.836 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.743 -4.346 8.173 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.818 -5.696 7.868 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.552 -2.854 7.087 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.880 -3.487 8.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 7.802 -3.786 7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.134 -5.320 7.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.909 -4.563 6.113 1.00 0.00 H new