USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=11 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 38 CYS SG : rot 152:sc= -5.56! USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.77 K(o=-6.1,f=-11) USER MOD Set 1.3: A 60 CYS SG : rot 59:sc= 0.995 USER MOD Set 1.4: A 63 CYS SG : rot -38:sc= -0.725 USER MOD Set 2.1: A 35 THR OG1 : rot 3:sc= 1.03 USER MOD Set 2.2: A 41 ASN : amide:sc= 1.01 K(o=2,f=0.31) USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= -0.509 USER MOD Set 3.2: A 26 CYS SG : rot -49:sc= 0.532 USER MOD Set 3.3: A 43 CYS SG : rot -147:sc= -0.917 USER MOD Set 3.4: A 46 CYS SG : rot 103:sc= -4.81! USER MOD Single : A 31 GLN : amide:sc=-0.00907 K(o=-0.0091,f=-0.87) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 76:sc= 0.131 USER MOD Single : A 49 GLN : amide:sc= -1.63! C(o=-1.6!,f=-1.6!) USER MOD Single : A 59 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.387) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -16.070 -6.603 -7.865 1.00 0.00 N ATOM 267 CA VAL A 21 -15.189 -6.425 -6.717 1.00 0.00 C ATOM 268 C VAL A 21 -15.007 -4.947 -6.389 1.00 0.00 C ATOM 269 O VAL A 21 -14.923 -4.107 -7.286 1.00 0.00 O ATOM 270 CB VAL A 21 -13.807 -7.057 -6.967 1.00 0.00 C ATOM 271 CG1 VAL A 21 -13.141 -6.425 -8.179 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.928 -6.921 -5.733 1.00 0.00 C ATOM 0 HA VAL A 21 -15.663 -6.927 -5.873 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.944 -8.119 -7.172 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.166 -6.885 -8.339 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.765 -6.581 -9.059 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.014 -5.356 -8.008 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.955 -7.373 -5.927 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.797 -5.866 -5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.401 -7.427 -4.892 1.00 0.00 H new ATOM 282 N ILE A 22 -14.947 -4.637 -5.098 1.00 0.00 N ATOM 283 CA ILE A 22 -14.773 -3.260 -4.652 1.00 0.00 C ATOM 284 C ILE A 22 -13.381 -3.043 -4.068 1.00 0.00 C ATOM 285 O ILE A 22 -12.757 -3.975 -3.559 1.00 0.00 O ATOM 286 CB ILE A 22 -15.826 -2.874 -3.596 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.234 -3.178 -4.113 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.697 -1.402 -3.233 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.302 -3.090 -3.046 1.00 0.00 C ATOM 0 H ILE A 22 -15.016 -5.320 -4.343 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.899 -2.625 -5.529 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.652 -3.467 -2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.476 -2.481 -4.916 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.245 -4.179 -4.545 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.448 -1.144 -2.486 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.703 -1.213 -2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.848 -0.793 -4.124 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.274 -3.318 -3.484 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.085 -3.806 -2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.319 -2.083 -2.630 1.00 0.00 H new ATOM 301 N CYS A 23 -12.900 -1.807 -4.142 1.00 0.00 N ATOM 302 CA CYS A 23 -11.583 -1.465 -3.619 1.00 0.00 C ATOM 303 C CYS A 23 -11.609 -1.370 -2.097 1.00 0.00 C ATOM 304 O CYS A 23 -12.361 -0.590 -1.511 1.00 0.00 O ATOM 305 CB CYS A 23 -11.102 -0.141 -4.216 1.00 0.00 C ATOM 306 SG CYS A 23 -9.394 0.302 -3.764 1.00 0.00 S ATOM 0 H CYS A 23 -13.403 -1.024 -4.560 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.890 -2.257 -3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.176 -0.196 -5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.771 0.656 -3.891 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.940 1.187 -4.600 1.00 0.00 H new ATOM 311 N PRO A 24 -10.769 -2.182 -1.438 1.00 0.00 N ATOM 312 CA PRO A 24 -10.676 -2.208 0.024 1.00 0.00 C ATOM 313 C PRO A 24 -10.046 -0.938 0.588 1.00 0.00 C ATOM 314 O PRO A 24 -9.809 -0.833 1.791 1.00 0.00 O ATOM 315 CB PRO A 24 -9.780 -3.417 0.301 1.00 0.00 C ATOM 316 CG PRO A 24 -8.963 -3.575 -0.934 1.00 0.00 C ATOM 317 CD PRO A 24 -9.844 -3.137 -2.072 1.00 0.00 C ATOM 0 HA PRO A 24 -11.658 -2.271 0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.149 -3.250 1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.372 -4.310 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.059 -2.968 -0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.645 -4.610 -1.062 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.267 -2.669 -2.870 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.376 -3.979 -2.515 1.00 0.00 H new ATOM 325 N ILE A 25 -9.778 0.023 -0.290 1.00 0.00 N ATOM 326 CA ILE A 25 -9.177 1.286 0.122 1.00 0.00 C ATOM 327 C ILE A 25 -10.206 2.412 0.115 1.00 0.00 C ATOM 328 O ILE A 25 -10.478 3.025 1.147 1.00 0.00 O ATOM 329 CB ILE A 25 -8.001 1.674 -0.794 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.877 0.643 -0.681 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.491 3.064 -0.440 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.710 0.919 -1.604 1.00 0.00 C ATOM 0 H ILE A 25 -9.967 -0.049 -1.290 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.805 1.143 1.137 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.352 1.689 -1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.518 0.619 0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.278 -0.346 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.660 3.325 -1.096 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.294 3.790 -0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.153 3.075 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.951 0.149 -1.471 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.055 0.914 -2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.283 1.894 -1.369 1.00 0.00 H new ATOM 344 N CYS A 26 -10.776 2.678 -1.056 1.00 0.00 N ATOM 345 CA CYS A 26 -11.776 3.729 -1.198 1.00 0.00 C ATOM 346 C CYS A 26 -13.186 3.154 -1.104 1.00 0.00 C ATOM 347 O CYS A 26 -14.140 3.868 -0.792 1.00 0.00 O ATOM 348 CB CYS A 26 -11.597 4.455 -2.533 1.00 0.00 C ATOM 349 SG CYS A 26 -11.444 3.344 -3.969 1.00 0.00 S ATOM 0 H CYS A 26 -10.562 2.180 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.638 4.440 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.447 5.119 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.708 5.083 -2.477 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.560 2.425 -3.715 1.00 0.00 H new ATOM 354 N LEU A 27 -13.311 1.860 -1.377 1.00 0.00 N ATOM 355 CA LEU A 27 -14.604 1.188 -1.323 1.00 0.00 C ATOM 356 C LEU A 27 -15.491 1.620 -2.487 1.00 0.00 C ATOM 357 O LEU A 27 -16.662 1.952 -2.298 1.00 0.00 O ATOM 358 CB LEU A 27 -15.303 1.488 0.004 1.00 0.00 C ATOM 359 CG LEU A 27 -14.437 1.372 1.259 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.189 1.888 2.476 1.00 0.00 C ATOM 361 CD2 LEU A 27 -13.998 -0.070 1.473 1.00 0.00 C ATOM 0 H LEU A 27 -12.532 1.255 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.431 0.115 -1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.708 2.499 -0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.150 0.810 0.107 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.547 1.985 1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.557 1.798 3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.453 2.935 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.097 1.302 2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.383 -0.134 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.877 -0.704 1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.420 -0.406 0.612 1.00 0.00 H new ATOM 373 N ASP A 28 -14.927 1.611 -3.689 1.00 0.00 N ATOM 374 CA ASP A 28 -15.667 1.999 -4.884 1.00 0.00 C ATOM 375 C ASP A 28 -15.505 0.957 -5.986 1.00 0.00 C ATOM 376 O ASP A 28 -14.429 0.385 -6.159 1.00 0.00 O ATOM 377 CB ASP A 28 -15.193 3.365 -5.383 1.00 0.00 C ATOM 378 CG ASP A 28 -15.897 3.793 -6.655 1.00 0.00 C ATOM 379 OD1 ASP A 28 -17.129 3.995 -6.613 1.00 0.00 O ATOM 380 OD2 ASP A 28 -15.216 3.927 -7.693 1.00 0.00 O ATOM 0 H ASP A 28 -13.959 1.339 -3.862 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.723 2.063 -4.622 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.365 4.111 -4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.118 3.331 -5.560 1.00 0.00 H new ATOM 385 N ILE A 29 -16.581 0.714 -6.727 1.00 0.00 N ATOM 386 CA ILE A 29 -16.558 -0.259 -7.812 1.00 0.00 C ATOM 387 C ILE A 29 -15.243 -0.193 -8.581 1.00 0.00 C ATOM 388 O ILE A 29 -14.996 0.752 -9.331 1.00 0.00 O ATOM 389 CB ILE A 29 -17.725 -0.038 -8.792 1.00 0.00 C ATOM 390 CG1 ILE A 29 -19.064 -0.193 -8.068 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.630 -1.012 -9.957 1.00 0.00 C ATOM 392 CD1 ILE A 29 -20.254 0.223 -8.904 1.00 0.00 C ATOM 0 H ILE A 29 -17.480 1.178 -6.596 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.660 -1.243 -7.355 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.662 0.976 -9.186 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.187 -1.233 -7.768 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.045 0.402 -7.155 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.462 -0.843 -10.641 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.689 -0.857 -10.485 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.671 -2.034 -9.581 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -21.169 0.087 -8.328 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -20.154 1.272 -9.183 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.298 -0.389 -9.805 1.00 0.00 H new ATOM 404 N LEU A 30 -14.402 -1.204 -8.392 1.00 0.00 N ATOM 405 CA LEU A 30 -13.112 -1.263 -9.070 1.00 0.00 C ATOM 406 C LEU A 30 -13.288 -1.199 -10.583 1.00 0.00 C ATOM 407 O LEU A 30 -13.843 -2.114 -11.191 1.00 0.00 O ATOM 408 CB LEU A 30 -12.369 -2.543 -8.685 1.00 0.00 C ATOM 409 CG LEU A 30 -11.468 -2.452 -7.453 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.175 -3.839 -6.901 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.174 -1.727 -7.791 1.00 0.00 C ATOM 0 H LEU A 30 -14.590 -1.994 -7.775 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.525 -0.401 -8.755 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -13.105 -3.329 -8.515 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.760 -2.855 -9.533 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.992 -1.881 -6.686 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.532 -3.754 -6.025 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.110 -4.324 -6.620 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.672 -4.435 -7.663 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.545 -1.672 -6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.647 -2.270 -8.575 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.402 -0.719 -8.138 1.00 0.00 H new ATOM 423 N GLN A 31 -12.810 -0.115 -11.185 1.00 0.00 N ATOM 424 CA GLN A 31 -12.915 0.066 -12.628 1.00 0.00 C ATOM 425 C GLN A 31 -11.672 -0.465 -13.334 1.00 0.00 C ATOM 426 O GLN A 31 -11.759 -1.038 -14.421 1.00 0.00 O ATOM 427 CB GLN A 31 -13.114 1.545 -12.965 1.00 0.00 C ATOM 428 CG GLN A 31 -13.584 1.787 -14.390 1.00 0.00 C ATOM 429 CD GLN A 31 -14.276 3.125 -14.557 1.00 0.00 C ATOM 430 OE1 GLN A 31 -14.205 3.988 -13.682 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.951 3.305 -15.686 1.00 0.00 N ATOM 0 H GLN A 31 -12.346 0.651 -10.696 1.00 0.00 H new ATOM 0 HA GLN A 31 -13.779 -0.498 -12.978 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.841 1.972 -12.274 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.175 2.075 -12.806 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.729 1.738 -15.064 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.267 0.990 -14.684 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.984 2.563 -16.385 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -15.437 4.186 -15.855 1.00 0.00 H new ATOM 440 N LYS A 32 -10.514 -0.271 -12.711 1.00 0.00 N ATOM 441 CA LYS A 32 -9.253 -0.731 -13.279 1.00 0.00 C ATOM 442 C LYS A 32 -8.465 -1.549 -12.261 1.00 0.00 C ATOM 443 O LYS A 32 -7.551 -1.052 -11.603 1.00 0.00 O ATOM 444 CB LYS A 32 -8.416 0.462 -13.748 1.00 0.00 C ATOM 445 CG LYS A 32 -8.860 1.029 -15.085 1.00 0.00 C ATOM 446 CD LYS A 32 -8.174 0.326 -16.244 1.00 0.00 C ATOM 447 CE LYS A 32 -8.495 0.997 -17.571 1.00 0.00 C ATOM 448 NZ LYS A 32 -8.075 0.162 -18.731 1.00 0.00 N ATOM 0 H LYS A 32 -10.423 0.202 -11.812 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.479 -1.367 -14.135 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.466 1.248 -12.995 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.372 0.156 -13.821 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.941 0.926 -15.184 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.637 2.095 -15.121 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.096 0.328 -16.085 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.489 -0.717 -16.277 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.566 1.189 -17.631 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.994 1.964 -17.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.311 0.654 -19.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.049 -0.001 -18.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.572 -0.751 -18.699 1.00 0.00 H new ATOM 462 N PRO A 33 -8.824 -2.835 -12.129 1.00 0.00 N ATOM 463 CA PRO A 33 -8.161 -3.750 -11.195 1.00 0.00 C ATOM 464 C PRO A 33 -6.739 -4.090 -11.627 1.00 0.00 C ATOM 465 O PRO A 33 -6.523 -4.649 -12.702 1.00 0.00 O ATOM 466 CB PRO A 33 -9.045 -4.999 -11.235 1.00 0.00 C ATOM 467 CG PRO A 33 -9.707 -4.952 -12.569 1.00 0.00 C ATOM 468 CD PRO A 33 -9.904 -3.494 -12.882 1.00 0.00 C ATOM 0 HA PRO A 33 -8.059 -3.314 -10.201 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.453 -5.907 -11.119 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.778 -4.991 -10.429 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.091 -5.434 -13.328 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.661 -5.480 -12.550 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.826 -3.298 -13.951 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.886 -3.144 -12.565 1.00 0.00 H new ATOM 476 N VAL A 34 -5.771 -3.748 -10.782 1.00 0.00 N ATOM 477 CA VAL A 34 -4.369 -4.019 -11.076 1.00 0.00 C ATOM 478 C VAL A 34 -3.776 -4.999 -10.070 1.00 0.00 C ATOM 479 O VAL A 34 -3.926 -4.831 -8.860 1.00 0.00 O ATOM 480 CB VAL A 34 -3.534 -2.724 -11.069 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.065 -3.035 -11.312 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.060 -1.746 -12.108 1.00 0.00 C ATOM 0 H VAL A 34 -5.932 -3.283 -9.889 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.334 -4.460 -12.072 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.624 -2.259 -10.087 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.491 -2.109 -11.304 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.698 -3.696 -10.527 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.952 -3.523 -12.280 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.459 -0.837 -12.089 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.001 -2.200 -13.097 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.098 -1.499 -11.883 1.00 0.00 H new ATOM 492 N THR A 35 -3.099 -6.024 -10.579 1.00 0.00 N ATOM 493 CA THR A 35 -2.483 -7.032 -9.726 1.00 0.00 C ATOM 494 C THR A 35 -1.003 -6.739 -9.509 1.00 0.00 C ATOM 495 O THR A 35 -0.205 -6.801 -10.445 1.00 0.00 O ATOM 496 CB THR A 35 -2.632 -8.443 -10.326 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.015 -8.728 -10.569 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.049 -9.493 -9.392 1.00 0.00 C ATOM 0 H THR A 35 -2.964 -6.177 -11.578 1.00 0.00 H new ATOM 0 HA THR A 35 -3.002 -6.995 -8.768 1.00 0.00 H new ATOM 0 HB THR A 35 -2.084 -8.473 -11.268 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.556 -7.944 -10.337 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.166 -10.481 -9.837 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.990 -9.290 -9.232 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.573 -9.461 -8.437 1.00 0.00 H new ATOM 506 N ILE A 36 -0.643 -6.420 -8.271 1.00 0.00 N ATOM 507 CA ILE A 36 0.742 -6.119 -7.932 1.00 0.00 C ATOM 508 C ILE A 36 1.501 -7.384 -7.544 1.00 0.00 C ATOM 509 O ILE A 36 0.923 -8.469 -7.472 1.00 0.00 O ATOM 510 CB ILE A 36 0.831 -5.106 -6.775 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.083 -5.632 -5.548 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.271 -3.759 -7.207 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.117 -4.686 -4.369 1.00 0.00 C ATOM 0 H ILE A 36 -1.291 -6.363 -7.486 1.00 0.00 H new ATOM 0 HA ILE A 36 1.197 -5.684 -8.822 1.00 0.00 H new ATOM 0 HB ILE A 36 1.879 -4.973 -6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.955 -5.824 -5.820 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.516 -6.587 -5.250 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.341 -3.054 -6.379 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.844 -3.382 -8.054 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.773 -3.875 -7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.433 -5.123 -3.536 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.151 -4.513 -4.071 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.343 -3.738 -4.649 1.00 0.00 H new ATOM 525 N ASP A 37 2.797 -7.237 -7.294 1.00 0.00 N ATOM 526 CA ASP A 37 3.635 -8.367 -6.911 1.00 0.00 C ATOM 527 C ASP A 37 2.958 -9.202 -5.828 1.00 0.00 C ATOM 528 O ASP A 37 2.977 -10.432 -5.876 1.00 0.00 O ATOM 529 CB ASP A 37 4.996 -7.875 -6.416 1.00 0.00 C ATOM 530 CG ASP A 37 5.957 -9.014 -6.138 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.802 -10.086 -6.760 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.863 -8.835 -5.297 1.00 0.00 O ATOM 0 H ASP A 37 3.290 -6.346 -7.350 1.00 0.00 H new ATOM 0 HA ASP A 37 3.782 -8.994 -7.790 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.432 -7.210 -7.161 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.859 -7.289 -5.507 1.00 0.00 H new ATOM 537 N CYS A 38 2.363 -8.526 -4.852 1.00 0.00 N ATOM 538 CA CYS A 38 1.681 -9.204 -3.756 1.00 0.00 C ATOM 539 C CYS A 38 0.496 -10.015 -4.271 1.00 0.00 C ATOM 540 O CYS A 38 0.124 -11.032 -3.686 1.00 0.00 O ATOM 541 CB CYS A 38 1.204 -8.187 -2.717 1.00 0.00 C ATOM 542 SG CYS A 38 -0.473 -7.544 -3.021 1.00 0.00 S ATOM 0 H CYS A 38 2.339 -7.508 -4.797 1.00 0.00 H new ATOM 0 HA CYS A 38 2.390 -9.887 -3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.230 -8.651 -1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.903 -7.351 -2.695 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.016 -7.197 -1.892 1.00 0.00 H new ATOM 547 N GLY A 39 -0.093 -9.558 -5.372 1.00 0.00 N ATOM 548 CA GLY A 39 -1.229 -10.253 -5.948 1.00 0.00 C ATOM 549 C GLY A 39 -2.521 -9.475 -5.798 1.00 0.00 C ATOM 550 O GLY A 39 -3.262 -9.295 -6.765 1.00 0.00 O ATOM 0 H GLY A 39 0.196 -8.719 -5.875 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.040 -10.437 -7.006 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.337 -11.226 -5.469 1.00 0.00 H new ATOM 554 N HIS A 40 -2.795 -9.014 -4.582 1.00 0.00 N ATOM 555 CA HIS A 40 -4.008 -8.252 -4.308 1.00 0.00 C ATOM 556 C HIS A 40 -4.300 -7.270 -5.439 1.00 0.00 C ATOM 557 O HIS A 40 -3.383 -6.740 -6.065 1.00 0.00 O ATOM 558 CB HIS A 40 -3.874 -7.498 -2.984 1.00 0.00 C ATOM 559 CG HIS A 40 -3.772 -8.397 -1.791 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.169 -8.016 -0.611 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.203 -9.666 -1.599 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.231 -9.013 0.255 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.854 -10.026 -0.320 1.00 0.00 N ATOM 0 H HIS A 40 -2.193 -9.155 -3.770 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.839 -8.953 -4.236 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.990 -6.861 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.735 -6.841 -2.861 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.742 -7.107 -0.434 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.724 -10.281 -2.318 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.839 -9.001 1.261 1.00 0.00 H new ATOM 571 N ASN A 41 -5.582 -7.033 -5.695 1.00 0.00 N ATOM 572 CA ASN A 41 -5.994 -6.116 -6.751 1.00 0.00 C ATOM 573 C ASN A 41 -6.537 -4.818 -6.163 1.00 0.00 C ATOM 574 O ASN A 41 -7.381 -4.835 -5.266 1.00 0.00 O ATOM 575 CB ASN A 41 -7.056 -6.771 -7.638 1.00 0.00 C ATOM 576 CG ASN A 41 -6.462 -7.782 -8.599 1.00 0.00 C ATOM 577 OD1 ASN A 41 -5.926 -7.419 -9.646 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.556 -9.059 -8.247 1.00 0.00 N ATOM 0 H ASN A 41 -6.354 -7.463 -5.185 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.118 -5.881 -7.356 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.798 -7.264 -7.009 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.579 -6.000 -8.203 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.175 -9.785 -8.854 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.009 -9.314 -7.369 1.00 0.00 H new ATOM 585 N PHE A 42 -6.048 -3.693 -6.674 1.00 0.00 N ATOM 586 CA PHE A 42 -6.483 -2.384 -6.199 1.00 0.00 C ATOM 587 C PHE A 42 -6.979 -1.523 -7.357 1.00 0.00 C ATOM 588 O PHE A 42 -6.898 -1.920 -8.520 1.00 0.00 O ATOM 589 CB PHE A 42 -5.338 -1.674 -5.474 1.00 0.00 C ATOM 590 CG PHE A 42 -4.943 -2.337 -4.185 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.720 -2.188 -3.048 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.794 -3.107 -4.111 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.359 -2.797 -1.860 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.428 -3.718 -2.927 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.211 -3.562 -1.799 1.00 0.00 C ATOM 0 H PHE A 42 -5.350 -3.661 -7.417 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.307 -2.534 -5.502 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.471 -1.633 -6.133 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.631 -0.644 -5.269 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.618 -1.589 -3.090 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.177 -3.231 -4.989 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.974 -2.674 -0.981 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.531 -4.317 -2.883 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.926 -4.037 -0.872 1.00 0.00 H new ATOM 605 N CYS A 43 -7.492 -0.342 -7.031 1.00 0.00 N ATOM 606 CA CYS A 43 -8.002 0.577 -8.041 1.00 0.00 C ATOM 607 C CYS A 43 -6.964 1.643 -8.381 1.00 0.00 C ATOM 608 O CYS A 43 -6.338 2.222 -7.492 1.00 0.00 O ATOM 609 CB CYS A 43 -9.290 1.242 -7.553 1.00 0.00 C ATOM 610 SG CYS A 43 -9.027 2.809 -6.662 1.00 0.00 S ATOM 0 H CYS A 43 -7.566 0.002 -6.073 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.217 0.003 -8.942 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.937 1.428 -8.410 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.819 0.549 -6.899 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.932 2.940 -5.738 1.00 0.00 H new ATOM 615 N LEU A 44 -6.787 1.897 -9.673 1.00 0.00 N ATOM 616 CA LEU A 44 -5.825 2.894 -10.131 1.00 0.00 C ATOM 617 C LEU A 44 -5.888 4.149 -9.267 1.00 0.00 C ATOM 618 O LEU A 44 -4.890 4.559 -8.675 1.00 0.00 O ATOM 619 CB LEU A 44 -6.091 3.253 -11.594 1.00 0.00 C ATOM 620 CG LEU A 44 -5.017 4.095 -12.285 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.718 3.313 -12.398 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.493 4.543 -13.659 1.00 0.00 C ATOM 0 H LEU A 44 -7.296 1.427 -10.421 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.826 2.466 -10.044 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.217 2.328 -12.157 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.037 3.791 -11.649 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.832 4.982 -11.680 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.965 3.927 -12.892 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.369 3.042 -11.402 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.888 2.408 -12.981 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.716 5.141 -14.136 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.706 3.668 -14.273 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.398 5.141 -13.553 1.00 0.00 H new ATOM 634 N LYS A 45 -7.069 4.755 -9.199 1.00 0.00 N ATOM 635 CA LYS A 45 -7.265 5.962 -8.405 1.00 0.00 C ATOM 636 C LYS A 45 -6.529 5.863 -7.073 1.00 0.00 C ATOM 637 O LYS A 45 -6.063 6.867 -6.534 1.00 0.00 O ATOM 638 CB LYS A 45 -8.757 6.198 -8.159 1.00 0.00 C ATOM 639 CG LYS A 45 -9.576 6.299 -9.435 1.00 0.00 C ATOM 640 CD LYS A 45 -9.321 7.610 -10.159 1.00 0.00 C ATOM 641 CE LYS A 45 -10.071 8.761 -9.506 1.00 0.00 C ATOM 642 NZ LYS A 45 -9.415 10.072 -9.771 1.00 0.00 N ATOM 0 H LYS A 45 -7.905 4.430 -9.685 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.857 6.804 -8.963 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.149 5.384 -7.549 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.881 7.116 -7.584 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.331 5.465 -10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.636 6.215 -9.196 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.252 7.825 -10.160 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.629 7.518 -11.201 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.095 8.785 -9.879 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.127 8.594 -8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.956 10.831 -9.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.446 10.058 -9.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.384 10.244 -10.796 1.00 0.00 H new ATOM 656 N CYS A 46 -6.425 4.647 -6.549 1.00 0.00 N ATOM 657 CA CYS A 46 -5.744 4.416 -5.280 1.00 0.00 C ATOM 658 C CYS A 46 -4.256 4.163 -5.500 1.00 0.00 C ATOM 659 O CYS A 46 -3.417 4.997 -5.159 1.00 0.00 O ATOM 660 CB CYS A 46 -6.373 3.228 -4.549 1.00 0.00 C ATOM 661 SG CYS A 46 -7.694 3.687 -3.382 1.00 0.00 S ATOM 0 H CYS A 46 -6.804 3.805 -6.983 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.855 5.311 -4.668 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.779 2.535 -5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.593 2.695 -4.006 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.851 3.415 -3.908 1.00 0.00 H new ATOM 666 N ILE A 47 -3.936 3.007 -6.073 1.00 0.00 N ATOM 667 CA ILE A 47 -2.550 2.645 -6.339 1.00 0.00 C ATOM 668 C ILE A 47 -1.742 3.856 -6.791 1.00 0.00 C ATOM 669 O ILE A 47 -0.614 4.067 -6.344 1.00 0.00 O ATOM 670 CB ILE A 47 -2.452 1.546 -7.415 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.126 0.263 -6.926 1.00 0.00 C ATOM 672 CG2 ILE A 47 -0.997 1.284 -7.772 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.254 -0.798 -7.998 1.00 0.00 C ATOM 0 H ILE A 47 -4.618 2.306 -6.362 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.138 2.265 -5.404 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.970 1.887 -8.311 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.555 -0.143 -6.091 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.118 0.505 -6.546 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.944 0.506 -8.533 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.546 2.199 -8.157 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.457 0.960 -6.883 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.741 -1.680 -7.581 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.851 -0.411 -8.824 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.263 -1.069 -8.362 1.00 0.00 H new ATOM 685 N THR A 48 -2.328 4.653 -7.680 1.00 0.00 N ATOM 686 CA THR A 48 -1.663 5.845 -8.193 1.00 0.00 C ATOM 687 C THR A 48 -1.477 6.886 -7.095 1.00 0.00 C ATOM 688 O THR A 48 -0.393 7.446 -6.937 1.00 0.00 O ATOM 689 CB THR A 48 -2.457 6.475 -9.353 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.616 5.523 -10.411 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.751 7.715 -9.881 1.00 0.00 C ATOM 0 H THR A 48 -3.261 4.494 -8.059 1.00 0.00 H new ATOM 0 HA THR A 48 -0.686 5.530 -8.560 1.00 0.00 H new ATOM 0 HB THR A 48 -3.438 6.767 -8.977 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.302 4.869 -10.162 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.330 8.143 -10.699 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.657 8.449 -9.081 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.759 7.443 -10.242 1.00 0.00 H new ATOM 699 N GLN A 49 -2.541 7.138 -6.339 1.00 0.00 N ATOM 700 CA GLN A 49 -2.494 8.113 -5.256 1.00 0.00 C ATOM 701 C GLN A 49 -1.423 7.740 -4.235 1.00 0.00 C ATOM 702 O GLN A 49 -0.519 8.528 -3.955 1.00 0.00 O ATOM 703 CB GLN A 49 -3.857 8.211 -4.569 1.00 0.00 C ATOM 704 CG GLN A 49 -4.089 9.537 -3.862 1.00 0.00 C ATOM 705 CD GLN A 49 -2.903 9.963 -3.020 1.00 0.00 C ATOM 706 OE1 GLN A 49 -2.161 10.875 -3.388 1.00 0.00 O ATOM 707 NE2 GLN A 49 -2.717 9.305 -1.882 1.00 0.00 N ATOM 0 H GLN A 49 -3.445 6.681 -6.457 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.241 9.083 -5.685 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.640 8.063 -5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.948 7.402 -3.844 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.299 10.308 -4.603 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.971 9.456 -3.227 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.356 8.556 -1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.935 9.549 -1.274 1.00 0.00 H new ATOM 716 N ILE A 50 -1.532 6.537 -3.683 1.00 0.00 N ATOM 717 CA ILE A 50 -0.573 6.060 -2.695 1.00 0.00 C ATOM 718 C ILE A 50 0.846 6.484 -3.057 1.00 0.00 C ATOM 719 O ILE A 50 1.615 6.916 -2.199 1.00 0.00 O ATOM 720 CB ILE A 50 -0.620 4.527 -2.558 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.016 4.075 -2.123 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.430 4.051 -1.565 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.238 2.585 -2.260 1.00 0.00 C ATOM 0 H ILE A 50 -2.275 5.874 -3.903 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.852 6.510 -1.742 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.401 4.083 -3.529 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.175 4.364 -1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.762 4.602 -2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.384 2.965 -1.479 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.420 4.346 -1.913 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.239 4.500 -0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.248 2.336 -1.934 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.111 2.292 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.516 2.051 -1.643 1.00 0.00 H new ATOM 840 N LYS A 59 4.324 -0.086 -0.177 1.00 0.00 N ATOM 841 CA LYS A 59 3.975 -1.399 0.353 1.00 0.00 C ATOM 842 C LYS A 59 2.461 -1.584 0.395 1.00 0.00 C ATOM 843 O LYS A 59 1.732 -0.713 0.868 1.00 0.00 O ATOM 844 CB LYS A 59 4.560 -1.578 1.755 1.00 0.00 C ATOM 845 CG LYS A 59 3.940 -0.661 2.795 1.00 0.00 C ATOM 846 CD LYS A 59 4.816 -0.547 4.031 1.00 0.00 C ATOM 847 CE LYS A 59 4.567 -1.694 4.998 1.00 0.00 C ATOM 848 NZ LYS A 59 5.428 -2.871 4.696 1.00 0.00 N ATOM 0 HA LYS A 59 4.398 -2.154 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.422 -2.613 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.634 -1.397 1.717 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.787 0.328 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.958 -1.041 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.865 -0.540 3.735 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.620 0.401 4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.757 -1.357 6.017 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.519 -1.989 4.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.586 -3.418 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.958 -3.473 3.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.342 -2.546 4.321 1.00 0.00 H new ATOM 862 N CYS A 60 1.996 -2.725 -0.102 1.00 0.00 N ATOM 863 CA CYS A 60 0.569 -3.026 -0.121 1.00 0.00 C ATOM 864 C CYS A 60 -0.058 -2.772 1.247 1.00 0.00 C ATOM 865 O CYS A 60 0.479 -3.158 2.285 1.00 0.00 O ATOM 866 CB CYS A 60 0.339 -4.480 -0.538 1.00 0.00 C ATOM 867 SG CYS A 60 -1.409 -4.994 -0.509 1.00 0.00 S ATOM 0 H CYS A 60 2.587 -3.457 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 60 0.093 -2.367 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.733 -4.625 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.909 -5.131 0.124 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.097 -4.238 -1.313 1.00 0.00 H new ATOM 872 N PRO A 61 -1.223 -2.108 1.249 1.00 0.00 N ATOM 873 CA PRO A 61 -1.950 -1.788 2.482 1.00 0.00 C ATOM 874 C PRO A 61 -2.543 -3.027 3.143 1.00 0.00 C ATOM 875 O PRO A 61 -2.604 -3.120 4.369 1.00 0.00 O ATOM 876 CB PRO A 61 -3.063 -0.852 2.004 1.00 0.00 C ATOM 877 CG PRO A 61 -3.270 -1.208 0.573 1.00 0.00 C ATOM 878 CD PRO A 61 -1.921 -1.618 0.049 1.00 0.00 C ATOM 0 HA PRO A 61 -1.299 -1.348 3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.975 -0.994 2.583 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.775 0.194 2.114 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.991 -2.020 0.473 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.665 -0.360 0.013 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.004 -2.394 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.395 -0.779 -0.407 1.00 0.00 H new ATOM 886 N LEU A 62 -2.979 -3.978 2.323 1.00 0.00 N ATOM 887 CA LEU A 62 -3.568 -5.213 2.829 1.00 0.00 C ATOM 888 C LEU A 62 -2.507 -6.095 3.480 1.00 0.00 C ATOM 889 O LEU A 62 -2.635 -6.484 4.641 1.00 0.00 O ATOM 890 CB LEU A 62 -4.256 -5.975 1.695 1.00 0.00 C ATOM 891 CG LEU A 62 -5.572 -5.384 1.191 1.00 0.00 C ATOM 892 CD1 LEU A 62 -5.977 -6.027 -0.126 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.669 -5.559 2.231 1.00 0.00 C ATOM 0 H LEU A 62 -2.936 -3.917 1.306 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.309 -4.951 3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.564 -6.039 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.444 -6.995 2.031 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.427 -4.317 1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.916 -5.593 -0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.202 -5.849 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.104 -7.100 0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.599 -5.132 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.813 -6.620 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.382 -5.050 3.151 1.00 0.00 H new ATOM 905 N CYS A 63 -1.459 -6.405 2.725 1.00 0.00 N ATOM 906 CA CYS A 63 -0.374 -7.239 3.228 1.00 0.00 C ATOM 907 C CYS A 63 0.932 -6.452 3.296 1.00 0.00 C ATOM 908 O CYS A 63 1.110 -5.461 2.587 1.00 0.00 O ATOM 909 CB CYS A 63 -0.194 -8.470 2.337 1.00 0.00 C ATOM 910 SG CYS A 63 0.296 -8.084 0.626 1.00 0.00 S ATOM 0 H CYS A 63 -1.338 -6.091 1.762 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.636 -7.562 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.560 -9.120 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.128 -9.031 2.318 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.324 -7.013 0.228 1.00 0.00 H new ATOM 915 N LYS A 64 1.842 -6.900 4.153 1.00 0.00 N ATOM 916 CA LYS A 64 3.132 -6.239 4.314 1.00 0.00 C ATOM 917 C LYS A 64 4.133 -6.741 3.278 1.00 0.00 C ATOM 918 O LYS A 64 5.291 -7.014 3.597 1.00 0.00 O ATOM 919 CB LYS A 64 3.679 -6.479 5.723 1.00 0.00 C ATOM 920 CG LYS A 64 3.191 -5.466 6.745 1.00 0.00 C ATOM 921 CD LYS A 64 3.916 -5.618 8.071 1.00 0.00 C ATOM 922 CE LYS A 64 3.108 -5.032 9.219 1.00 0.00 C ATOM 923 NZ LYS A 64 3.821 -5.158 10.520 1.00 0.00 N ATOM 0 H LYS A 64 1.711 -7.718 4.747 1.00 0.00 H new ATOM 0 HA LYS A 64 2.985 -5.169 4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.393 -7.479 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.768 -6.454 5.690 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.343 -4.458 6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.119 -5.591 6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.109 -6.674 8.262 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.885 -5.122 8.016 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.902 -3.981 9.018 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.145 -5.539 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.238 -4.747 11.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.996 -6.163 10.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.728 -4.652 10.469 1.00 0.00 H new