USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 394 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 47 CYS SG : rot 80:sc= 0.476 USER MOD Set 1.2: A 50 CYS SG : rot -119:sc= -0.673 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -5.61! K(o=-8.9!,f=-5.4) USER MOD Set 1.4: A 66 CYS SG : rot 121:sc= -3.06 USER MOD Set 2.1: A 19 CYS SG : rot 161:sc= -5.27! USER MOD Set 2.2: A 21 ASN : amide:sc= -4.82! C(o=-21!,f=-20!) USER MOD Set 2.3: A 23 CYS SG : rot -91:sc= -0.711 USER MOD Set 2.4: A 35 HIS : no HD1:sc= -8.19! C(o=-21!,f=-20!) USER MOD Set 2.5: A 40 CYS SG : rot 59:sc= -1.67 USER MOD Single : A 25 MET CE :methyl 170:sc= -1.35 (180deg=-2.04) USER MOD Single : A 26 LYS NZ :NH3+ 150:sc= -0.107 (180deg=-0.546) USER MOD Single : A 28 SER OG : rot 69:sc= 0.947 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 38 HIS : no HD1:sc= -0.205 K(o=-0.2,f=-1.1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -177:sc= -3.53! (180deg=-3.73!) USER MOD Single : A 52 CYS SG : rot 53:sc= 0.527 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 18:sc= 0.0825 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.473 1.698 9.590 1.00 0.00 N ATOM 203 CA ILE A 17 -15.910 3.004 9.912 1.00 0.00 C ATOM 204 C ILE A 17 -14.660 3.283 9.084 1.00 0.00 C ATOM 205 O ILE A 17 -13.897 2.379 8.743 1.00 0.00 O ATOM 206 CB ILE A 17 -15.557 3.111 11.407 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.372 2.202 11.740 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.762 2.754 12.263 1.00 0.00 C ATOM 209 CD1 ILE A 17 -13.837 2.395 13.141 1.00 0.00 C ATOM 0 HA ILE A 17 -16.673 3.745 9.673 1.00 0.00 H new ATOM 0 HB ILE A 17 -15.274 4.141 11.625 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -14.676 1.163 11.616 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.570 2.387 11.025 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.496 2.834 13.317 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.581 3.439 12.042 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.074 1.733 12.044 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.999 1.718 13.307 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.502 3.425 13.264 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.624 2.181 13.864 1.00 0.00 H new ATOM 221 N PRO A 18 -14.444 4.565 8.753 1.00 0.00 N ATOM 222 CA PRO A 18 -13.286 4.993 7.963 1.00 0.00 C ATOM 223 C PRO A 18 -11.978 4.871 8.738 1.00 0.00 C ATOM 224 O PRO A 18 -11.978 4.776 9.965 1.00 0.00 O ATOM 225 CB PRO A 18 -13.590 6.462 7.657 1.00 0.00 C ATOM 226 CG PRO A 18 -14.493 6.900 8.758 1.00 0.00 C ATOM 227 CD PRO A 18 -15.313 5.694 9.125 1.00 0.00 C ATOM 0 HA PRO A 18 -13.149 4.377 7.074 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.678 7.058 7.633 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.069 6.573 6.684 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.920 7.258 9.614 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.131 7.723 8.435 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.556 5.681 10.188 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.258 5.670 8.582 1.00 0.00 H new ATOM 235 N CYS A 19 -10.864 4.873 8.013 1.00 0.00 N ATOM 236 CA CYS A 19 -9.549 4.762 8.632 1.00 0.00 C ATOM 237 C CYS A 19 -9.078 6.116 9.154 1.00 0.00 C ATOM 238 O CYS A 19 -9.192 7.142 8.484 1.00 0.00 O ATOM 239 CB CYS A 19 -8.535 4.209 7.628 1.00 0.00 C ATOM 240 SG CYS A 19 -6.869 3.952 8.318 1.00 0.00 S ATOM 0 H CYS A 19 -10.846 4.950 6.996 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.628 4.075 9.475 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.906 3.261 7.239 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.465 4.895 6.784 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.206 3.132 7.558 1.00 0.00 H new ATOM 245 N PRO A 20 -8.534 6.120 10.380 1.00 0.00 N ATOM 246 CA PRO A 20 -8.033 7.340 11.020 1.00 0.00 C ATOM 247 C PRO A 20 -6.769 7.869 10.351 1.00 0.00 C ATOM 248 O PRO A 20 -6.426 9.042 10.491 1.00 0.00 O ATOM 249 CB PRO A 20 -7.732 6.891 12.452 1.00 0.00 C ATOM 250 CG PRO A 20 -7.478 5.427 12.346 1.00 0.00 C ATOM 251 CD PRO A 20 -8.365 4.933 11.236 1.00 0.00 C ATOM 0 HA PRO A 20 -8.751 8.158 10.957 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.866 7.414 12.857 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.570 7.100 13.117 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.429 5.228 12.126 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.708 4.922 13.284 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.906 4.107 10.692 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.321 4.572 11.616 1.00 0.00 H new ATOM 259 N ASN A 21 -6.081 6.995 9.623 1.00 0.00 N ATOM 260 CA ASN A 21 -4.854 7.375 8.932 1.00 0.00 C ATOM 261 C ASN A 21 -5.151 8.339 7.787 1.00 0.00 C ATOM 262 O ASN A 21 -4.239 8.929 7.207 1.00 0.00 O ATOM 263 CB ASN A 21 -4.140 6.132 8.396 1.00 0.00 C ATOM 264 CG ASN A 21 -3.655 5.220 9.506 1.00 0.00 C ATOM 265 OD1 ASN A 21 -4.191 5.233 10.614 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.635 4.422 9.212 1.00 0.00 N ATOM 0 H ASN A 21 -6.352 6.020 9.496 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.204 7.878 9.648 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.818 5.579 7.745 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.291 6.439 7.785 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.265 3.786 9.918 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.222 4.445 8.280 1.00 0.00 H new ATOM 273 N ARG A 22 -6.431 8.493 7.467 1.00 0.00 N ATOM 274 CA ARG A 22 -6.849 9.384 6.392 1.00 0.00 C ATOM 275 C ARG A 22 -6.743 8.688 5.038 1.00 0.00 C ATOM 276 O ARG A 22 -6.679 9.341 3.995 1.00 0.00 O ATOM 277 CB ARG A 22 -5.995 10.653 6.392 1.00 0.00 C ATOM 278 CG ARG A 22 -4.883 10.641 5.355 1.00 0.00 C ATOM 279 CD ARG A 22 -3.659 11.399 5.842 1.00 0.00 C ATOM 280 NE ARG A 22 -4.017 12.659 6.488 1.00 0.00 N ATOM 281 CZ ARG A 22 -3.126 13.499 7.006 1.00 0.00 C ATOM 282 NH1 ARG A 22 -1.833 13.214 6.952 1.00 0.00 N ATOM 283 NH2 ARG A 22 -3.530 14.626 7.577 1.00 0.00 N ATOM 0 H ARG A 22 -7.197 8.012 7.937 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.891 9.655 6.562 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.639 11.514 6.211 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.556 10.785 7.381 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.608 9.611 5.127 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.244 11.087 4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.103 10.777 6.543 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.997 11.599 4.999 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.004 12.908 6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.519 12.349 6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.151 13.860 7.350 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.525 14.849 7.619 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.846 15.270 7.974 1.00 0.00 H new ATOM 297 N CYS A 23 -6.726 7.360 5.061 1.00 0.00 N ATOM 298 CA CYS A 23 -6.628 6.574 3.836 1.00 0.00 C ATOM 299 C CYS A 23 -8.008 6.123 3.368 1.00 0.00 C ATOM 300 O CYS A 23 -8.891 5.809 4.167 1.00 0.00 O ATOM 301 CB CYS A 23 -5.728 5.357 4.057 1.00 0.00 C ATOM 302 SG CYS A 23 -6.606 3.887 4.681 1.00 0.00 S ATOM 0 H CYS A 23 -6.779 6.805 5.915 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.190 7.205 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.240 5.103 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.941 5.624 4.762 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.587 3.890 5.981 1.00 0.00 H new ATOM 307 N PRO A 24 -8.200 6.087 2.041 1.00 0.00 N ATOM 308 CA PRO A 24 -9.470 5.674 1.435 1.00 0.00 C ATOM 309 C PRO A 24 -9.739 4.184 1.612 1.00 0.00 C ATOM 310 O PRO A 24 -9.797 3.434 0.638 1.00 0.00 O ATOM 311 CB PRO A 24 -9.282 6.012 -0.046 1.00 0.00 C ATOM 312 CG PRO A 24 -7.808 5.976 -0.259 1.00 0.00 C ATOM 313 CD PRO A 24 -7.192 6.447 1.029 1.00 0.00 C ATOM 0 HA PRO A 24 -10.323 6.173 1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.792 5.291 -0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.692 6.994 -0.283 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.474 4.968 -0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.518 6.620 -1.089 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.237 5.957 1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.002 7.520 1.015 1.00 0.00 H new ATOM 321 N MET A 25 -9.903 3.762 2.862 1.00 0.00 N ATOM 322 CA MET A 25 -10.169 2.360 3.165 1.00 0.00 C ATOM 323 C MET A 25 -10.846 2.217 4.525 1.00 0.00 C ATOM 324 O MET A 25 -10.340 2.703 5.536 1.00 0.00 O ATOM 325 CB MET A 25 -8.867 1.557 3.144 1.00 0.00 C ATOM 326 CG MET A 25 -8.663 0.764 1.863 1.00 0.00 C ATOM 327 SD MET A 25 -9.111 -0.974 2.043 1.00 0.00 S ATOM 328 CE MET A 25 -10.643 -0.835 2.961 1.00 0.00 C ATOM 0 H MET A 25 -9.856 4.370 3.680 1.00 0.00 H new ATOM 0 HA MET A 25 -10.841 1.970 2.401 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.027 2.239 3.277 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.859 0.871 3.991 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.260 1.208 1.066 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.619 0.836 1.558 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.135 -1.807 2.997 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.430 -0.498 3.975 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.298 -0.115 2.469 1.00 0.00 H new ATOM 338 N LYS A 26 -11.993 1.548 4.542 1.00 0.00 N ATOM 339 CA LYS A 26 -12.740 1.339 5.776 1.00 0.00 C ATOM 340 C LYS A 26 -12.788 -0.141 6.140 1.00 0.00 C ATOM 341 O LYS A 26 -12.882 -1.003 5.266 1.00 0.00 O ATOM 342 CB LYS A 26 -14.162 1.887 5.635 1.00 0.00 C ATOM 343 CG LYS A 26 -14.236 3.198 4.871 1.00 0.00 C ATOM 344 CD LYS A 26 -15.445 4.018 5.288 1.00 0.00 C ATOM 345 CE LYS A 26 -15.554 5.302 4.479 1.00 0.00 C ATOM 346 NZ LYS A 26 -15.443 5.046 3.016 1.00 0.00 N ATOM 0 H LYS A 26 -12.426 1.140 3.713 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.228 1.875 6.575 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.779 1.145 5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.587 2.031 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.327 3.774 5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.284 2.995 3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.351 3.426 5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.374 4.260 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -16.507 5.786 4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.770 5.993 4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.994 5.759 2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.445 5.102 2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -15.812 4.098 2.800 1.00 0.00 H new ATOM 360 N LEU A 27 -12.724 -0.429 7.436 1.00 0.00 N ATOM 361 CA LEU A 27 -12.762 -1.806 7.916 1.00 0.00 C ATOM 362 C LEU A 27 -13.940 -2.022 8.859 1.00 0.00 C ATOM 363 O LEU A 27 -14.904 -2.708 8.518 1.00 0.00 O ATOM 364 CB LEU A 27 -11.453 -2.155 8.627 1.00 0.00 C ATOM 365 CG LEU A 27 -10.204 -1.429 8.128 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.208 -1.341 6.610 1.00 0.00 C ATOM 367 CD2 LEU A 27 -10.112 -0.041 8.744 1.00 0.00 C ATOM 0 H LEU A 27 -12.646 0.272 8.172 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.886 -2.462 7.054 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.572 -1.943 9.689 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.287 -3.228 8.533 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.328 -2.000 8.436 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.311 -0.821 6.273 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.225 -2.346 6.187 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.091 -0.793 6.280 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.217 0.461 8.377 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.992 0.539 8.467 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.061 -0.127 9.829 1.00 0.00 H new ATOM 379 N SER A 28 -13.857 -1.431 10.047 1.00 0.00 N ATOM 380 CA SER A 28 -14.916 -1.559 11.041 1.00 0.00 C ATOM 381 C SER A 28 -14.432 -1.098 12.413 1.00 0.00 C ATOM 382 O SER A 28 -13.357 -0.513 12.539 1.00 0.00 O ATOM 383 CB SER A 28 -15.398 -3.009 11.119 1.00 0.00 C ATOM 384 OG SER A 28 -16.612 -3.181 10.408 1.00 0.00 O ATOM 0 H SER A 28 -13.067 -0.859 10.344 1.00 0.00 H new ATOM 0 HA SER A 28 -15.747 -0.923 10.735 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.636 -3.672 10.709 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.540 -3.293 12.162 1.00 0.00 H new ATOM 0 HG SER A 28 -16.444 -3.087 9.447 1.00 0.00 H new ATOM 390 N ARG A 29 -15.235 -1.367 13.437 1.00 0.00 N ATOM 391 CA ARG A 29 -14.891 -0.979 14.800 1.00 0.00 C ATOM 392 C ARG A 29 -14.210 -2.129 15.536 1.00 0.00 C ATOM 393 O ARG A 29 -14.291 -2.229 16.761 1.00 0.00 O ATOM 394 CB ARG A 29 -16.144 -0.543 15.561 1.00 0.00 C ATOM 395 CG ARG A 29 -15.900 0.599 16.533 1.00 0.00 C ATOM 396 CD ARG A 29 -15.531 0.085 17.916 1.00 0.00 C ATOM 397 NE ARG A 29 -15.965 0.994 18.972 1.00 0.00 N ATOM 398 CZ ARG A 29 -17.216 1.063 19.415 1.00 0.00 C ATOM 399 NH1 ARG A 29 -18.150 0.280 18.895 1.00 0.00 N ATOM 400 NH2 ARG A 29 -17.533 1.917 20.380 1.00 0.00 N ATOM 0 H ARG A 29 -16.128 -1.852 13.349 1.00 0.00 H new ATOM 0 HA ARG A 29 -14.196 -0.141 14.748 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.908 -0.242 14.844 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -16.541 -1.397 16.110 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -15.100 1.235 16.155 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.795 1.218 16.601 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.984 -0.894 18.072 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.451 -0.051 17.976 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.270 1.610 19.393 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -17.909 -0.377 18.153 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -19.110 0.335 19.237 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.816 2.521 20.782 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.493 1.969 20.719 1.00 0.00 H new ATOM 414 N ARG A 30 -13.538 -2.993 14.782 1.00 0.00 N ATOM 415 CA ARG A 30 -12.845 -4.136 15.363 1.00 0.00 C ATOM 416 C ARG A 30 -11.532 -4.404 14.633 1.00 0.00 C ATOM 417 O ARG A 30 -10.510 -4.691 15.256 1.00 0.00 O ATOM 418 CB ARG A 30 -13.734 -5.380 15.310 1.00 0.00 C ATOM 419 CG ARG A 30 -13.706 -6.091 13.967 1.00 0.00 C ATOM 420 CD ARG A 30 -14.397 -7.444 14.039 1.00 0.00 C ATOM 421 NE ARG A 30 -14.046 -8.299 12.908 1.00 0.00 N ATOM 422 CZ ARG A 30 -14.576 -8.169 11.697 1.00 0.00 C ATOM 423 NH1 ARG A 30 -15.476 -7.224 11.461 1.00 0.00 N ATOM 424 NH2 ARG A 30 -14.206 -8.986 10.719 1.00 0.00 N ATOM 0 H ARG A 30 -13.459 -2.923 13.767 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.621 -3.903 16.404 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -13.417 -6.076 16.087 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -14.760 -5.093 15.538 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.195 -5.471 13.215 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.673 -6.225 13.647 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.122 -7.942 14.969 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.477 -7.299 14.062 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.356 -9.036 13.056 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.763 -6.594 12.210 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.881 -7.127 10.530 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.514 -9.714 10.897 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.613 -8.886 9.789 1.00 0.00 H new ATOM 438 N ASP A 31 -11.568 -4.309 13.308 1.00 0.00 N ATOM 439 CA ASP A 31 -10.382 -4.540 12.492 1.00 0.00 C ATOM 440 C ASP A 31 -9.591 -3.249 12.304 1.00 0.00 C ATOM 441 O ASP A 31 -8.645 -3.197 11.517 1.00 0.00 O ATOM 442 CB ASP A 31 -10.777 -5.114 11.130 1.00 0.00 C ATOM 443 CG ASP A 31 -11.447 -6.469 11.245 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.773 -7.428 11.677 1.00 0.00 O ATOM 445 OD2 ASP A 31 -12.643 -6.571 10.903 1.00 0.00 O ATOM 0 H ASP A 31 -12.406 -4.074 12.776 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.749 -5.260 13.011 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.451 -4.420 10.628 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.888 -5.203 10.505 1.00 0.00 H new ATOM 450 N LEU A 32 -9.985 -2.209 13.031 1.00 0.00 N ATOM 451 CA LEU A 32 -9.314 -0.917 12.944 1.00 0.00 C ATOM 452 C LEU A 32 -7.870 -1.020 13.426 1.00 0.00 C ATOM 453 O LEU A 32 -6.934 -0.584 12.756 1.00 0.00 O ATOM 454 CB LEU A 32 -10.066 0.127 13.770 1.00 0.00 C ATOM 455 CG LEU A 32 -10.005 1.564 13.252 1.00 0.00 C ATOM 456 CD1 LEU A 32 -8.561 2.015 13.094 1.00 0.00 C ATOM 457 CD2 LEU A 32 -10.751 1.687 11.931 1.00 0.00 C ATOM 0 H LEU A 32 -10.766 -2.235 13.687 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.308 -0.608 11.899 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.112 -0.172 13.831 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.671 0.111 14.786 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.489 2.213 13.982 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.538 3.040 12.724 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.057 1.966 14.059 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.051 1.362 12.385 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.697 2.717 11.577 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.296 1.026 11.193 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.795 1.407 12.075 1.00 0.00 H new ATOM 469 N PRO A 33 -7.684 -1.612 14.615 1.00 0.00 N ATOM 470 CA PRO A 33 -6.357 -1.789 15.212 1.00 0.00 C ATOM 471 C PRO A 33 -5.514 -2.813 14.459 1.00 0.00 C ATOM 472 O PRO A 33 -4.325 -2.974 14.732 1.00 0.00 O ATOM 473 CB PRO A 33 -6.667 -2.287 16.626 1.00 0.00 C ATOM 474 CG PRO A 33 -8.005 -2.933 16.515 1.00 0.00 C ATOM 475 CD PRO A 33 -8.754 -2.156 15.468 1.00 0.00 C ATOM 0 HA PRO A 33 -5.774 -0.869 15.188 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.913 -2.995 16.971 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.683 -1.464 17.341 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.910 -3.981 16.230 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.531 -2.909 17.470 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.433 -2.795 14.903 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.357 -1.363 15.911 1.00 0.00 H new ATOM 483 N ALA A 34 -6.138 -3.504 13.511 1.00 0.00 N ATOM 484 CA ALA A 34 -5.445 -4.511 12.717 1.00 0.00 C ATOM 485 C ALA A 34 -5.234 -4.031 11.285 1.00 0.00 C ATOM 486 O ALA A 34 -4.774 -4.787 10.428 1.00 0.00 O ATOM 487 CB ALA A 34 -6.222 -5.819 12.729 1.00 0.00 C ATOM 0 H ALA A 34 -7.123 -3.385 13.274 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.465 -4.680 13.164 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.693 -6.562 12.132 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.316 -6.177 13.754 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.215 -5.656 12.309 1.00 0.00 H new ATOM 493 N HIS A 35 -5.574 -2.772 11.031 1.00 0.00 N ATOM 494 CA HIS A 35 -5.422 -2.192 9.701 1.00 0.00 C ATOM 495 C HIS A 35 -4.300 -1.158 9.685 1.00 0.00 C ATOM 496 O HIS A 35 -3.527 -1.080 8.729 1.00 0.00 O ATOM 497 CB HIS A 35 -6.732 -1.546 9.250 1.00 0.00 C ATOM 498 CG HIS A 35 -6.593 -0.705 8.019 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.340 -1.233 6.771 1.00 0.00 N ATOM 500 CD2 HIS A 35 -6.673 0.636 7.849 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.270 -0.254 5.887 1.00 0.00 C ATOM 502 NE2 HIS A 35 -6.469 0.890 6.516 1.00 0.00 N ATOM 0 H HIS A 35 -5.957 -2.133 11.728 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.164 -2.994 9.009 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.468 -2.328 9.064 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.121 -0.928 10.060 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.862 1.369 8.619 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.082 -0.369 4.830 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.471 1.813 6.081 1.00 0.00 H new ATOM 510 N LEU A 36 -4.216 -0.366 10.748 1.00 0.00 N ATOM 511 CA LEU A 36 -3.189 0.664 10.856 1.00 0.00 C ATOM 512 C LEU A 36 -1.846 0.056 11.249 1.00 0.00 C ATOM 513 O LEU A 36 -0.834 0.752 11.312 1.00 0.00 O ATOM 514 CB LEU A 36 -3.603 1.720 11.882 1.00 0.00 C ATOM 515 CG LEU A 36 -5.101 2.013 11.976 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.379 3.024 13.078 1.00 0.00 C ATOM 517 CD2 LEU A 36 -5.630 2.518 10.642 1.00 0.00 C ATOM 0 H LEU A 36 -4.847 -0.417 11.548 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.081 1.137 9.880 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.253 1.401 12.864 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.085 2.650 11.646 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.618 1.086 12.222 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.450 3.220 13.130 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.036 2.625 14.033 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.850 3.952 12.862 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.697 2.721 10.727 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.107 3.434 10.366 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.465 1.761 9.875 1.00 0.00 H new ATOM 529 N GLN A 37 -1.847 -1.248 11.510 1.00 0.00 N ATOM 530 CA GLN A 37 -0.629 -1.950 11.895 1.00 0.00 C ATOM 531 C GLN A 37 0.171 -2.368 10.665 1.00 0.00 C ATOM 532 O GLN A 37 1.306 -1.932 10.472 1.00 0.00 O ATOM 533 CB GLN A 37 -0.969 -3.179 12.740 1.00 0.00 C ATOM 534 CG GLN A 37 0.152 -4.204 12.800 1.00 0.00 C ATOM 535 CD GLN A 37 1.350 -3.713 13.589 1.00 0.00 C ATOM 536 OE1 GLN A 37 2.190 -2.978 13.070 1.00 0.00 O ATOM 537 NE2 GLN A 37 1.435 -4.118 14.851 1.00 0.00 N ATOM 0 H GLN A 37 -2.677 -1.839 11.462 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.019 -1.268 12.488 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.211 -2.858 13.753 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.863 -3.653 12.334 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.224 -5.122 13.251 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.466 -4.453 11.786 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.716 -4.727 15.241 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.220 -3.820 15.431 1.00 0.00 H new ATOM 546 N HIS A 38 -0.429 -3.217 9.837 1.00 0.00 N ATOM 547 CA HIS A 38 0.227 -3.695 8.625 1.00 0.00 C ATOM 548 C HIS A 38 -0.795 -3.971 7.526 1.00 0.00 C ATOM 549 O HIS A 38 -0.577 -4.821 6.662 1.00 0.00 O ATOM 550 CB HIS A 38 1.031 -4.962 8.920 1.00 0.00 C ATOM 551 CG HIS A 38 0.178 -6.159 9.207 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.443 -7.412 8.696 1.00 0.00 N ATOM 553 CD2 HIS A 38 -0.940 -6.290 9.959 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.476 -8.261 9.120 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.326 -7.605 9.888 1.00 0.00 N ATOM 0 H HIS A 38 -1.368 -3.588 9.983 1.00 0.00 H new ATOM 0 HA HIS A 38 0.906 -2.916 8.278 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.675 -5.181 8.068 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.684 -4.778 9.773 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.436 -5.506 10.512 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.524 -9.313 8.879 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.138 -8.010 10.353 1.00 0.00 H new ATOM 563 N ASP A 39 -1.909 -3.249 7.567 1.00 0.00 N ATOM 564 CA ASP A 39 -2.965 -3.416 6.575 1.00 0.00 C ATOM 565 C ASP A 39 -3.428 -2.064 6.041 1.00 0.00 C ATOM 566 O ASP A 39 -4.432 -1.975 5.333 1.00 0.00 O ATOM 567 CB ASP A 39 -4.148 -4.172 7.181 1.00 0.00 C ATOM 568 CG ASP A 39 -4.401 -5.500 6.493 1.00 0.00 C ATOM 569 OD1 ASP A 39 -3.734 -6.491 6.855 1.00 0.00 O ATOM 570 OD2 ASP A 39 -5.265 -5.547 5.592 1.00 0.00 O ATOM 0 H ASP A 39 -2.104 -2.542 8.276 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.561 -3.995 5.744 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.960 -4.345 8.241 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.044 -3.554 7.113 1.00 0.00 H new ATOM 575 N CYS A 40 -2.692 -1.014 6.387 1.00 0.00 N ATOM 576 CA CYS A 40 -3.027 0.334 5.945 1.00 0.00 C ATOM 577 C CYS A 40 -2.045 0.818 4.882 1.00 0.00 C ATOM 578 O CYS A 40 -0.828 0.691 5.021 1.00 0.00 O ATOM 579 CB CYS A 40 -3.025 1.298 7.133 1.00 0.00 C ATOM 580 SG CYS A 40 -3.502 3.004 6.707 1.00 0.00 S ATOM 0 H CYS A 40 -1.859 -1.071 6.973 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.025 0.308 5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.708 0.921 7.895 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.029 1.310 7.576 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.699 3.006 6.200 1.00 0.00 H new ATOM 585 N PRO A 41 -2.584 1.387 3.793 1.00 0.00 N ATOM 586 CA PRO A 41 -1.774 1.902 2.686 1.00 0.00 C ATOM 587 C PRO A 41 -0.992 3.153 3.072 1.00 0.00 C ATOM 588 O PRO A 41 0.219 3.230 2.864 1.00 0.00 O ATOM 589 CB PRO A 41 -2.812 2.232 1.610 1.00 0.00 C ATOM 590 CG PRO A 41 -4.072 2.482 2.364 1.00 0.00 C ATOM 591 CD PRO A 41 -4.026 1.572 3.560 1.00 0.00 C ATOM 0 HA PRO A 41 -1.020 1.183 2.365 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.517 3.107 1.030 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.929 1.408 0.906 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.143 3.526 2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.945 2.271 1.746 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.519 2.019 4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.526 0.624 3.363 1.00 0.00 H new ATOM 599 N LYS A 42 -1.691 4.132 3.637 1.00 0.00 N ATOM 600 CA LYS A 42 -1.063 5.379 4.055 1.00 0.00 C ATOM 601 C LYS A 42 -0.513 5.263 5.473 1.00 0.00 C ATOM 602 O LYS A 42 -0.363 6.263 6.174 1.00 0.00 O ATOM 603 CB LYS A 42 -2.068 6.531 3.979 1.00 0.00 C ATOM 604 CG LYS A 42 -2.810 6.605 2.656 1.00 0.00 C ATOM 605 CD LYS A 42 -2.142 7.575 1.696 1.00 0.00 C ATOM 606 CE LYS A 42 -2.423 7.207 0.247 1.00 0.00 C ATOM 607 NZ LYS A 42 -1.975 8.272 -0.693 1.00 0.00 N ATOM 0 H LYS A 42 -2.694 4.085 3.816 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.233 5.583 3.378 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.792 6.424 4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.543 7.472 4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.850 5.614 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.840 6.917 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.499 8.586 1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.066 7.578 1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.917 6.273 0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.491 7.034 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.184 7.983 -1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.477 9.158 -0.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.951 8.420 -0.587 1.00 0.00 H new ATOM 621 N ARG A 43 -0.212 4.036 5.887 1.00 0.00 N ATOM 622 CA ARG A 43 0.322 3.790 7.221 1.00 0.00 C ATOM 623 C ARG A 43 1.417 4.797 7.563 1.00 0.00 C ATOM 624 O ARG A 43 1.715 5.031 8.734 1.00 0.00 O ATOM 625 CB ARG A 43 0.875 2.367 7.318 1.00 0.00 C ATOM 626 CG ARG A 43 1.745 1.970 6.136 1.00 0.00 C ATOM 627 CD ARG A 43 1.829 0.459 5.989 1.00 0.00 C ATOM 628 NE ARG A 43 3.026 -0.087 6.624 1.00 0.00 N ATOM 629 CZ ARG A 43 3.108 -0.366 7.920 1.00 0.00 C ATOM 630 NH1 ARG A 43 2.068 -0.151 8.715 1.00 0.00 N ATOM 631 NH2 ARG A 43 4.231 -0.861 8.423 1.00 0.00 N ATOM 0 H ARG A 43 -0.329 3.198 5.318 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.491 3.906 7.937 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.458 2.274 8.235 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.043 1.667 7.397 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.339 2.404 5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.746 2.380 6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.944 0.002 6.431 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.828 0.197 4.931 1.00 0.00 H new ATOM 0 HE ARG A 43 3.844 -0.264 6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.203 0.229 8.331 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.134 -0.366 9.710 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.032 -1.028 7.814 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.293 -1.075 9.418 1.00 0.00 H new ATOM 645 N ARG A 44 2.011 5.389 6.532 1.00 0.00 N ATOM 646 CA ARG A 44 3.074 6.369 6.723 1.00 0.00 C ATOM 647 C ARG A 44 4.389 5.683 7.080 1.00 0.00 C ATOM 648 O ARG A 44 4.975 5.947 8.131 1.00 0.00 O ATOM 649 CB ARG A 44 2.690 7.362 7.823 1.00 0.00 C ATOM 650 CG ARG A 44 1.234 7.795 7.770 1.00 0.00 C ATOM 651 CD ARG A 44 1.011 9.091 8.534 1.00 0.00 C ATOM 652 NE ARG A 44 1.903 10.155 8.080 1.00 0.00 N ATOM 653 CZ ARG A 44 1.890 11.387 8.577 1.00 0.00 C ATOM 654 NH1 ARG A 44 1.038 11.708 9.540 1.00 0.00 N ATOM 655 NH2 ARG A 44 2.733 12.300 8.111 1.00 0.00 N ATOM 0 H ARG A 44 1.775 5.207 5.557 1.00 0.00 H new ATOM 0 HA ARG A 44 3.208 6.909 5.786 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.891 6.911 8.795 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.326 8.244 7.743 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.930 7.926 6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.604 7.011 8.190 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.024 9.410 8.413 1.00 0.00 H new ATOM 0 HD3 ARG A 44 1.168 8.916 9.598 1.00 0.00 H new ATOM 0 HE ARG A 44 2.572 9.940 7.341 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.390 11.008 9.902 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.030 12.655 9.920 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.391 12.056 7.371 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.723 13.246 8.493 1.00 0.00 H new ATOM 669 N LEU A 45 4.848 4.801 6.198 1.00 0.00 N ATOM 670 CA LEU A 45 6.094 4.075 6.420 1.00 0.00 C ATOM 671 C LEU A 45 6.844 3.869 5.108 1.00 0.00 C ATOM 672 O LEU A 45 6.477 3.017 4.298 1.00 0.00 O ATOM 673 CB LEU A 45 5.810 2.723 7.077 1.00 0.00 C ATOM 674 CG LEU A 45 5.799 2.709 8.606 1.00 0.00 C ATOM 675 CD1 LEU A 45 5.802 1.280 9.126 1.00 0.00 C ATOM 676 CD2 LEU A 45 6.989 3.482 9.155 1.00 0.00 C ATOM 0 H LEU A 45 4.376 4.572 5.323 1.00 0.00 H new ATOM 0 HA LEU A 45 6.719 4.670 7.085 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.843 2.366 6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.559 2.010 6.732 1.00 0.00 H new ATOM 0 HG LEU A 45 4.886 3.196 8.949 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.794 1.289 10.216 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.917 0.758 8.761 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.697 0.767 8.774 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.965 3.461 10.245 1.00 0.00 H new ATOM 0 HD22 LEU A 45 7.914 3.024 8.804 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.942 4.515 8.810 1.00 0.00 H new ATOM 688 N LYS A 46 7.897 4.652 4.905 1.00 0.00 N ATOM 689 CA LYS A 46 8.702 4.554 3.693 1.00 0.00 C ATOM 690 C LYS A 46 10.101 4.034 4.010 1.00 0.00 C ATOM 691 O LYS A 46 10.686 4.382 5.036 1.00 0.00 O ATOM 692 CB LYS A 46 8.797 5.919 3.007 1.00 0.00 C ATOM 693 CG LYS A 46 10.104 6.137 2.264 1.00 0.00 C ATOM 694 CD LYS A 46 10.211 7.554 1.728 1.00 0.00 C ATOM 695 CE LYS A 46 11.295 7.669 0.667 1.00 0.00 C ATOM 696 NZ LYS A 46 10.759 7.436 -0.702 1.00 0.00 N ATOM 0 H LYS A 46 8.214 5.363 5.565 1.00 0.00 H new ATOM 0 HA LYS A 46 8.215 3.849 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.969 6.022 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.680 6.702 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.941 5.936 2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.177 5.428 1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.253 7.857 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.429 8.239 2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.747 8.660 0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.085 6.947 0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.538 7.473 -1.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.305 6.501 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.060 8.171 -0.931 1.00 0.00 H new ATOM 710 N CYS A 47 10.633 3.202 3.121 1.00 0.00 N ATOM 711 CA CYS A 47 11.964 2.635 3.305 1.00 0.00 C ATOM 712 C CYS A 47 13.020 3.735 3.364 1.00 0.00 C ATOM 713 O CYS A 47 12.844 4.809 2.791 1.00 0.00 O ATOM 714 CB CYS A 47 12.288 1.661 2.170 1.00 0.00 C ATOM 715 SG CYS A 47 13.759 0.630 2.472 1.00 0.00 S ATOM 0 H CYS A 47 10.163 2.905 2.266 1.00 0.00 H new ATOM 0 HA CYS A 47 11.974 2.095 4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.429 1.010 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.437 2.228 1.251 1.00 0.00 H new ATOM 0 HG CYS A 47 13.443 -0.358 3.255 1.00 0.00 H new ATOM 720 N GLU A 48 14.118 3.456 4.060 1.00 0.00 N ATOM 721 CA GLU A 48 15.202 4.422 4.193 1.00 0.00 C ATOM 722 C GLU A 48 16.207 4.273 3.055 1.00 0.00 C ATOM 723 O GLU A 48 17.125 5.081 2.912 1.00 0.00 O ATOM 724 CB GLU A 48 15.909 4.246 5.539 1.00 0.00 C ATOM 725 CG GLU A 48 14.968 3.905 6.681 1.00 0.00 C ATOM 726 CD GLU A 48 13.980 5.018 6.975 1.00 0.00 C ATOM 727 OE1 GLU A 48 14.347 6.198 6.801 1.00 0.00 O ATOM 728 OE2 GLU A 48 12.840 4.706 7.378 1.00 0.00 O ATOM 0 H GLU A 48 14.280 2.570 4.540 1.00 0.00 H new ATOM 0 HA GLU A 48 14.771 5.422 4.145 1.00 0.00 H new ATOM 0 HB2 GLU A 48 16.656 3.457 5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 48 16.443 5.164 5.782 1.00 0.00 H new ATOM 0 HG2 GLU A 48 14.421 2.994 6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 48 15.552 3.696 7.578 1.00 0.00 H new ATOM 735 N PHE A 49 16.027 3.233 2.247 1.00 0.00 N ATOM 736 CA PHE A 49 16.919 2.975 1.122 1.00 0.00 C ATOM 737 C PHE A 49 16.194 3.185 -0.204 1.00 0.00 C ATOM 738 O PHE A 49 16.410 4.184 -0.892 1.00 0.00 O ATOM 739 CB PHE A 49 17.469 1.550 1.196 1.00 0.00 C ATOM 740 CG PHE A 49 18.183 1.248 2.482 1.00 0.00 C ATOM 741 CD1 PHE A 49 19.525 1.556 2.634 1.00 0.00 C ATOM 742 CD2 PHE A 49 17.511 0.658 3.541 1.00 0.00 C ATOM 743 CE1 PHE A 49 20.184 1.279 3.816 1.00 0.00 C ATOM 744 CE2 PHE A 49 18.165 0.379 4.726 1.00 0.00 C ATOM 745 CZ PHE A 49 19.503 0.691 4.864 1.00 0.00 C ATOM 0 H PHE A 49 15.272 2.555 2.350 1.00 0.00 H new ATOM 0 HA PHE A 49 17.749 3.680 1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 49 16.647 0.845 1.072 1.00 0.00 H new ATOM 0 HB3 PHE A 49 18.154 1.390 0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 49 20.062 2.018 1.819 1.00 0.00 H new ATOM 0 HD2 PHE A 49 16.464 0.413 3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 49 21.231 1.522 3.921 1.00 0.00 H new ATOM 0 HE2 PHE A 49 17.630 -0.082 5.543 1.00 0.00 H new ATOM 0 HZ PHE A 49 20.016 0.476 5.790 1.00 0.00 H new ATOM 755 N CYS A 50 15.334 2.236 -0.558 1.00 0.00 N ATOM 756 CA CYS A 50 14.577 2.314 -1.802 1.00 0.00 C ATOM 757 C CYS A 50 13.518 3.411 -1.727 1.00 0.00 C ATOM 758 O CYS A 50 13.030 3.887 -2.750 1.00 0.00 O ATOM 759 CB CYS A 50 13.914 0.969 -2.105 1.00 0.00 C ATOM 760 SG CYS A 50 12.555 0.538 -0.972 1.00 0.00 S ATOM 0 H CYS A 50 15.144 1.403 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 50 15.271 2.558 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 50 13.530 0.987 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 50 14.670 0.185 -2.063 1.00 0.00 H new ATOM 0 HG CYS A 50 12.840 -0.570 -0.354 1.00 0.00 H new ATOM 765 N GLY A 51 13.169 3.806 -0.506 1.00 0.00 N ATOM 766 CA GLY A 51 12.171 4.842 -0.319 1.00 0.00 C ATOM 767 C GLY A 51 10.880 4.544 -1.055 1.00 0.00 C ATOM 768 O GLY A 51 10.507 5.261 -1.984 1.00 0.00 O ATOM 0 H GLY A 51 13.560 3.427 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 51 11.962 4.952 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 51 12.572 5.795 -0.666 1.00 0.00 H new ATOM 772 N CYS A 52 10.197 3.482 -0.642 1.00 0.00 N ATOM 773 CA CYS A 52 8.941 3.089 -1.270 1.00 0.00 C ATOM 774 C CYS A 52 7.949 2.578 -0.230 1.00 0.00 C ATOM 775 O CYS A 52 8.185 1.558 0.419 1.00 0.00 O ATOM 776 CB CYS A 52 9.191 2.012 -2.327 1.00 0.00 C ATOM 777 SG CYS A 52 10.256 2.545 -3.687 1.00 0.00 S ATOM 0 H CYS A 52 10.492 2.878 0.125 1.00 0.00 H new ATOM 0 HA CYS A 52 8.513 3.968 -1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 52 9.641 1.144 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 52 8.233 1.689 -2.735 1.00 0.00 H new ATOM 0 HG CYS A 52 11.361 3.033 -3.207 1.00 0.00 H new ATOM 783 N ASP A 53 6.841 3.293 -0.076 1.00 0.00 N ATOM 784 CA ASP A 53 5.813 2.912 0.886 1.00 0.00 C ATOM 785 C ASP A 53 5.675 1.395 0.962 1.00 0.00 C ATOM 786 O ASP A 53 5.750 0.702 -0.053 1.00 0.00 O ATOM 787 CB ASP A 53 4.471 3.540 0.506 1.00 0.00 C ATOM 788 CG ASP A 53 4.441 5.036 0.754 1.00 0.00 C ATOM 789 OD1 ASP A 53 4.616 5.447 1.921 1.00 0.00 O ATOM 790 OD2 ASP A 53 4.242 5.794 -0.217 1.00 0.00 O ATOM 0 H ASP A 53 6.631 4.140 -0.605 1.00 0.00 H new ATOM 0 HA ASP A 53 6.114 3.281 1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.267 3.345 -0.547 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.675 3.064 1.078 1.00 0.00 H new ATOM 795 N PHE A 54 5.474 0.884 2.172 1.00 0.00 N ATOM 796 CA PHE A 54 5.327 -0.552 2.382 1.00 0.00 C ATOM 797 C PHE A 54 4.406 -0.838 3.564 1.00 0.00 C ATOM 798 O PHE A 54 3.983 0.077 4.271 1.00 0.00 O ATOM 799 CB PHE A 54 6.695 -1.196 2.618 1.00 0.00 C ATOM 800 CG PHE A 54 7.496 -1.380 1.361 1.00 0.00 C ATOM 801 CD1 PHE A 54 6.931 -1.974 0.244 1.00 0.00 C ATOM 802 CD2 PHE A 54 8.815 -0.960 1.297 1.00 0.00 C ATOM 803 CE1 PHE A 54 7.665 -2.144 -0.915 1.00 0.00 C ATOM 804 CE2 PHE A 54 9.554 -1.128 0.141 1.00 0.00 C ATOM 805 CZ PHE A 54 8.979 -1.722 -0.966 1.00 0.00 C ATOM 0 H PHE A 54 5.409 1.443 3.023 1.00 0.00 H new ATOM 0 HA PHE A 54 4.880 -0.982 1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.263 -0.579 3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 54 6.554 -2.166 3.094 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.905 -2.308 0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.270 -0.496 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 54 7.212 -2.606 -1.779 1.00 0.00 H new ATOM 0 HE2 PHE A 54 10.581 -0.795 0.103 1.00 0.00 H new ATOM 0 HZ PHE A 54 9.556 -1.856 -1.869 1.00 0.00 H new ATOM 815 N SER A 55 4.100 -2.114 3.772 1.00 0.00 N ATOM 816 CA SER A 55 3.226 -2.522 4.866 1.00 0.00 C ATOM 817 C SER A 55 4.039 -2.894 6.102 1.00 0.00 C ATOM 818 O SER A 55 5.252 -2.695 6.143 1.00 0.00 O ATOM 819 CB SER A 55 2.356 -3.706 4.438 1.00 0.00 C ATOM 820 OG SER A 55 2.096 -3.671 3.045 1.00 0.00 O ATOM 0 H SER A 55 4.444 -2.883 3.198 1.00 0.00 H new ATOM 0 HA SER A 55 2.582 -1.679 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 55 2.856 -4.640 4.694 1.00 0.00 H new ATOM 0 HB3 SER A 55 1.415 -3.687 4.987 1.00 0.00 H new ATOM 0 HG SER A 55 1.540 -4.439 2.797 1.00 0.00 H new ATOM 826 N GLY A 56 3.360 -3.436 7.108 1.00 0.00 N ATOM 827 CA GLY A 56 4.035 -3.828 8.332 1.00 0.00 C ATOM 828 C GLY A 56 4.703 -5.184 8.217 1.00 0.00 C ATOM 829 O GLY A 56 5.691 -5.455 8.899 1.00 0.00 O ATOM 0 H GLY A 56 2.355 -3.611 7.098 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.784 -3.078 8.587 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.315 -3.849 9.150 1.00 0.00 H new ATOM 833 N GLU A 57 4.162 -6.038 7.354 1.00 0.00 N ATOM 834 CA GLU A 57 4.712 -7.373 7.156 1.00 0.00 C ATOM 835 C GLU A 57 5.932 -7.329 6.241 1.00 0.00 C ATOM 836 O GLU A 57 6.760 -8.240 6.248 1.00 0.00 O ATOM 837 CB GLU A 57 3.650 -8.303 6.563 1.00 0.00 C ATOM 838 CG GLU A 57 4.034 -9.773 6.611 1.00 0.00 C ATOM 839 CD GLU A 57 3.991 -10.341 8.016 1.00 0.00 C ATOM 840 OE1 GLU A 57 2.921 -10.260 8.656 1.00 0.00 O ATOM 841 OE2 GLU A 57 5.026 -10.867 8.475 1.00 0.00 O ATOM 0 H GLU A 57 3.344 -5.829 6.781 1.00 0.00 H new ATOM 0 HA GLU A 57 5.022 -7.758 8.128 1.00 0.00 H new ATOM 0 HB2 GLU A 57 2.714 -8.163 7.103 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.466 -8.018 5.527 1.00 0.00 H new ATOM 0 HG2 GLU A 57 3.359 -10.342 5.972 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.038 -9.896 6.204 1.00 0.00 H new ATOM 848 N ALA A 58 6.036 -6.263 5.454 1.00 0.00 N ATOM 849 CA ALA A 58 7.155 -6.098 4.535 1.00 0.00 C ATOM 850 C ALA A 58 8.233 -5.202 5.137 1.00 0.00 C ATOM 851 O ALA A 58 9.400 -5.587 5.217 1.00 0.00 O ATOM 852 CB ALA A 58 6.671 -5.527 3.210 1.00 0.00 C ATOM 0 H ALA A 58 5.359 -5.501 5.435 1.00 0.00 H new ATOM 0 HA ALA A 58 7.593 -7.080 4.356 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.518 -5.409 2.534 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.943 -6.206 2.765 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.205 -4.556 3.381 1.00 0.00 H new ATOM 858 N TYR A 59 7.835 -4.007 5.557 1.00 0.00 N ATOM 859 CA TYR A 59 8.767 -3.055 6.149 1.00 0.00 C ATOM 860 C TYR A 59 9.618 -3.723 7.224 1.00 0.00 C ATOM 861 O TYR A 59 10.716 -3.263 7.537 1.00 0.00 O ATOM 862 CB TYR A 59 8.008 -1.869 6.747 1.00 0.00 C ATOM 863 CG TYR A 59 8.857 -0.630 6.917 1.00 0.00 C ATOM 864 CD1 TYR A 59 9.160 0.183 5.832 1.00 0.00 C ATOM 865 CD2 TYR A 59 9.356 -0.272 8.164 1.00 0.00 C ATOM 866 CE1 TYR A 59 9.936 1.316 5.983 1.00 0.00 C ATOM 867 CE2 TYR A 59 10.132 0.860 8.324 1.00 0.00 C ATOM 868 CZ TYR A 59 10.419 1.650 7.231 1.00 0.00 C ATOM 869 OH TYR A 59 11.192 2.778 7.386 1.00 0.00 O ATOM 0 H TYR A 59 6.873 -3.674 5.499 1.00 0.00 H new ATOM 0 HA TYR A 59 9.427 -2.694 5.360 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.159 -1.632 6.106 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.605 -2.159 7.717 1.00 0.00 H new ATOM 0 HD1 TYR A 59 8.782 -0.075 4.854 1.00 0.00 H new ATOM 0 HD2 TYR A 59 9.133 -0.889 9.022 1.00 0.00 H new ATOM 0 HE1 TYR A 59 10.163 1.937 5.129 1.00 0.00 H new ATOM 0 HE2 TYR A 59 10.512 1.125 9.300 1.00 0.00 H new ATOM 0 HH TYR A 59 11.066 3.370 6.615 1.00 0.00 H new ATOM 879 N GLU A 60 9.103 -4.812 7.786 1.00 0.00 N ATOM 880 CA GLU A 60 9.815 -5.544 8.826 1.00 0.00 C ATOM 881 C GLU A 60 10.916 -6.413 8.224 1.00 0.00 C ATOM 882 O GLU A 60 12.098 -6.224 8.514 1.00 0.00 O ATOM 883 CB GLU A 60 8.843 -6.415 9.625 1.00 0.00 C ATOM 884 CG GLU A 60 8.222 -5.701 10.814 1.00 0.00 C ATOM 885 CD GLU A 60 9.248 -4.969 11.656 1.00 0.00 C ATOM 886 OE1 GLU A 60 9.933 -5.628 12.465 1.00 0.00 O ATOM 887 OE2 GLU A 60 9.367 -3.735 11.504 1.00 0.00 O ATOM 0 H GLU A 60 8.196 -5.206 7.538 1.00 0.00 H new ATOM 0 HA GLU A 60 10.275 -4.817 9.495 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.048 -6.759 8.963 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.369 -7.302 9.979 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.477 -4.990 10.457 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.698 -6.427 11.436 1.00 0.00 H new ATOM 894 N SER A 61 10.519 -7.365 7.386 1.00 0.00 N ATOM 895 CA SER A 61 11.471 -8.265 6.746 1.00 0.00 C ATOM 896 C SER A 61 12.118 -7.601 5.535 1.00 0.00 C ATOM 897 O SER A 61 12.955 -8.198 4.858 1.00 0.00 O ATOM 898 CB SER A 61 10.774 -9.559 6.321 1.00 0.00 C ATOM 899 OG SER A 61 9.650 -9.287 5.502 1.00 0.00 O ATOM 0 H SER A 61 9.545 -7.533 7.134 1.00 0.00 H new ATOM 0 HA SER A 61 12.252 -8.501 7.469 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.476 -10.194 5.781 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.458 -10.113 7.205 1.00 0.00 H new ATOM 0 HG SER A 61 9.223 -10.130 5.242 1.00 0.00 H new ATOM 905 N HIS A 62 11.723 -6.360 5.267 1.00 0.00 N ATOM 906 CA HIS A 62 12.264 -5.612 4.138 1.00 0.00 C ATOM 907 C HIS A 62 13.428 -4.729 4.578 1.00 0.00 C ATOM 908 O HIS A 62 14.155 -4.186 3.748 1.00 0.00 O ATOM 909 CB HIS A 62 11.173 -4.755 3.497 1.00 0.00 C ATOM 910 CG HIS A 62 11.669 -3.892 2.378 1.00 0.00 C ATOM 911 ND1 HIS A 62 11.427 -4.169 1.049 1.00 0.00 N ATOM 912 CD2 HIS A 62 12.396 -2.750 2.396 1.00 0.00 C ATOM 913 CE1 HIS A 62 11.985 -3.237 0.298 1.00 0.00 C ATOM 914 NE2 HIS A 62 12.579 -2.364 1.091 1.00 0.00 N ATOM 0 H HIS A 62 11.030 -5.852 5.816 1.00 0.00 H new ATOM 0 HA HIS A 62 12.632 -6.328 3.403 1.00 0.00 H new ATOM 0 HB2 HIS A 62 10.385 -5.407 3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 62 10.724 -4.121 4.262 1.00 0.00 H new ATOM 0 HD1 HIS A 62 10.899 -4.969 0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 62 12.763 -2.238 3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.960 -3.196 -0.781 1.00 0.00 H new ATOM 922 N GLU A 63 13.596 -4.591 5.890 1.00 0.00 N ATOM 923 CA GLU A 63 14.671 -3.772 6.439 1.00 0.00 C ATOM 924 C GLU A 63 16.036 -4.348 6.072 1.00 0.00 C ATOM 925 O GLU A 63 17.024 -3.621 5.979 1.00 0.00 O ATOM 926 CB GLU A 63 14.540 -3.673 7.960 1.00 0.00 C ATOM 927 CG GLU A 63 15.060 -2.365 8.532 1.00 0.00 C ATOM 928 CD GLU A 63 14.638 -1.161 7.712 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.456 -0.768 7.799 1.00 0.00 O ATOM 930 OE2 GLU A 63 15.491 -0.611 6.984 1.00 0.00 O ATOM 0 H GLU A 63 13.003 -5.035 6.591 1.00 0.00 H new ATOM 0 HA GLU A 63 14.589 -2.774 6.008 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.491 -3.788 8.234 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.082 -4.501 8.418 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.697 -2.250 9.553 1.00 0.00 H new ATOM 0 HG3 GLU A 63 16.148 -2.402 8.583 1.00 0.00 H new ATOM 937 N GLY A 64 16.081 -5.661 5.865 1.00 0.00 N ATOM 938 CA GLY A 64 17.329 -6.313 5.511 1.00 0.00 C ATOM 939 C GLY A 64 17.357 -6.763 4.064 1.00 0.00 C ATOM 940 O GLY A 64 18.428 -6.938 3.483 1.00 0.00 O ATOM 0 H GLY A 64 15.277 -6.284 5.936 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.157 -5.628 5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.482 -7.176 6.160 1.00 0.00 H new ATOM 944 N MET A 65 16.178 -6.952 3.481 1.00 0.00 N ATOM 945 CA MET A 65 16.073 -7.386 2.093 1.00 0.00 C ATOM 946 C MET A 65 15.473 -6.285 1.224 1.00 0.00 C ATOM 947 O MET A 65 14.358 -6.418 0.719 1.00 0.00 O ATOM 948 CB MET A 65 15.219 -8.652 1.995 1.00 0.00 C ATOM 949 CG MET A 65 15.589 -9.715 3.017 1.00 0.00 C ATOM 950 SD MET A 65 17.371 -9.947 3.164 1.00 0.00 S ATOM 951 CE MET A 65 17.463 -10.916 4.668 1.00 0.00 C ATOM 0 H MET A 65 15.282 -6.811 3.948 1.00 0.00 H new ATOM 0 HA MET A 65 17.077 -7.605 1.730 1.00 0.00 H new ATOM 0 HB2 MET A 65 14.170 -8.384 2.125 1.00 0.00 H new ATOM 0 HB3 MET A 65 15.319 -9.071 0.994 1.00 0.00 H new ATOM 0 HG2 MET A 65 15.181 -9.437 3.989 1.00 0.00 H new ATOM 0 HG3 MET A 65 15.125 -10.661 2.736 1.00 0.00 H new ATOM 0 HE1 MET A 65 18.506 -11.141 4.893 1.00 0.00 H new ATOM 0 HE2 MET A 65 17.028 -10.351 5.492 1.00 0.00 H new ATOM 0 HE3 MET A 65 16.912 -11.847 4.535 1.00 0.00 H new ATOM 961 N CYS A 66 16.219 -5.199 1.053 1.00 0.00 N ATOM 962 CA CYS A 66 15.761 -4.075 0.246 1.00 0.00 C ATOM 963 C CYS A 66 16.300 -4.173 -1.179 1.00 0.00 C ATOM 964 O CYS A 66 17.464 -4.501 -1.407 1.00 0.00 O ATOM 965 CB CYS A 66 16.200 -2.753 0.879 1.00 0.00 C ATOM 966 SG CYS A 66 15.842 -1.286 -0.140 1.00 0.00 S ATOM 0 H CYS A 66 17.144 -5.074 1.463 1.00 0.00 H new ATOM 0 HA CYS A 66 14.672 -4.108 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 66 15.704 -2.642 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 66 17.272 -2.794 1.074 1.00 0.00 H new ATOM 0 HG CYS A 66 15.065 -0.479 0.519 1.00 0.00 H new ATOM 971 N PRO A 67 15.433 -3.882 -2.160 1.00 0.00 N ATOM 972 CA PRO A 67 15.799 -3.930 -3.579 1.00 0.00 C ATOM 973 C PRO A 67 16.764 -2.814 -3.966 1.00 0.00 C ATOM 974 O PRO A 67 17.609 -2.990 -4.844 1.00 0.00 O ATOM 975 CB PRO A 67 14.459 -3.751 -4.297 1.00 0.00 C ATOM 976 CG PRO A 67 13.603 -3.016 -3.324 1.00 0.00 C ATOM 977 CD PRO A 67 14.030 -3.484 -1.961 1.00 0.00 C ATOM 0 HA PRO A 67 16.316 -4.855 -3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 67 14.578 -3.189 -5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 67 14.020 -4.713 -4.562 1.00 0.00 H new ATOM 0 HG2 PRO A 67 13.734 -1.939 -3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 67 12.547 -3.227 -3.496 1.00 0.00 H new ATOM 0 HD2 PRO A 67 13.939 -2.692 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 67 13.421 -4.319 -1.614 1.00 0.00 H new ATOM 985 N GLN A 68 16.632 -1.668 -3.307 1.00 0.00 N ATOM 986 CA GLN A 68 17.492 -0.524 -3.583 1.00 0.00 C ATOM 987 C GLN A 68 18.236 -0.086 -2.326 1.00 0.00 C ATOM 988 O GLN A 68 18.022 1.015 -1.820 1.00 0.00 O ATOM 989 CB GLN A 68 16.668 0.640 -4.135 1.00 0.00 C ATOM 990 CG GLN A 68 16.545 0.635 -5.650 1.00 0.00 C ATOM 991 CD GLN A 68 15.709 -0.519 -6.164 1.00 0.00 C ATOM 992 OE1 GLN A 68 16.175 -1.331 -6.964 1.00 0.00 O ATOM 993 NE2 GLN A 68 14.465 -0.599 -5.707 1.00 0.00 N ATOM 0 H GLN A 68 15.937 -1.507 -2.578 1.00 0.00 H new ATOM 0 HA GLN A 68 18.226 -0.826 -4.330 1.00 0.00 H new ATOM 0 HB2 GLN A 68 15.670 0.607 -3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 68 17.124 1.578 -3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 68 16.100 1.575 -5.978 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.540 0.582 -6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 68 14.119 0.095 -5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.855 -1.355 -6.018 1.00 0.00 H new ATOM 1002 N GLU A 69 19.110 -0.955 -1.828 1.00 0.00 N ATOM 1003 CA GLU A 69 19.884 -0.656 -0.628 1.00 0.00 C ATOM 1004 C GLU A 69 20.848 0.499 -0.877 1.00 0.00 C ATOM 1005 O GLU A 69 21.100 1.314 0.011 1.00 0.00 O ATOM 1006 CB GLU A 69 20.660 -1.894 -0.174 1.00 0.00 C ATOM 1007 CG GLU A 69 22.053 -1.992 -0.772 1.00 0.00 C ATOM 1008 CD GLU A 69 22.793 -3.238 -0.325 1.00 0.00 C ATOM 1009 OE1 GLU A 69 22.165 -4.103 0.320 1.00 0.00 O ATOM 1010 OE2 GLU A 69 24.002 -3.347 -0.620 1.00 0.00 O ATOM 0 H GLU A 69 19.300 -1.870 -2.236 1.00 0.00 H new ATOM 0 HA GLU A 69 19.189 -0.363 0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 69 20.740 -1.884 0.913 1.00 0.00 H new ATOM 0 HB3 GLU A 69 20.094 -2.786 -0.443 1.00 0.00 H new ATOM 0 HG2 GLU A 69 21.979 -1.989 -1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 69 22.629 -1.111 -0.489 1.00 0.00 H new