USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 377 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 46 CYS SG : rot 120:sc= 0.38 USER MOD Set 1.2: A 48 ASN :FLIP amide:sc= -0.427 F(o=-6.4,f=-4.6) USER MOD Set 1.3: A 49 CYS SG : rot -49:sc= -1.1 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -3.35! K(o=-4.6!,f=-5.2) USER MOD Set 1.5: A 65 CYS SG : rot 78:sc= -0.143 USER MOD Set 2.1: A 20 CYS SG : rot -172:sc= 0.637 USER MOD Set 2.2: A 23 CYS SG : rot -120:sc= -1.34 USER MOD Set 2.3: A 35 HIS : no HE2:sc= -1.83! C(o=-2.1!,f=-2.8!) USER MOD Set 2.4: A 39 CYS SG : rot -80:sc= 0.47 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HE2:sc= -3.17 K(o=-3.2,f=-6.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= -0.191 (180deg=-0.668) USER MOD Single : A 33 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.626) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -160:sc= -0.0434 (180deg=-0.387) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.818 -8.706 4.296 1.00 0.00 N ATOM 211 CA LEU A 17 -17.685 -7.894 4.725 1.00 0.00 C ATOM 212 C LEU A 17 -16.394 -8.367 4.063 1.00 0.00 C ATOM 213 O LEU A 17 -16.064 -9.552 4.101 1.00 0.00 O ATOM 214 CB LEU A 17 -17.541 -7.947 6.247 1.00 0.00 C ATOM 215 CG LEU A 17 -18.792 -7.598 7.052 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.775 -8.305 8.399 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.903 -6.092 7.240 1.00 0.00 C ATOM 0 HA LEU A 17 -17.872 -6.864 4.420 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.222 -8.951 6.527 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.743 -7.265 6.540 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.665 -7.940 6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.674 -8.044 8.958 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.744 -9.383 8.244 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.895 -7.994 8.962 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.800 -5.862 7.815 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.026 -5.726 7.774 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -18.963 -5.607 6.266 1.00 0.00 H new ATOM 229 N ALA A 18 -15.668 -7.433 3.459 1.00 0.00 N ATOM 230 CA ALA A 18 -14.411 -7.754 2.794 1.00 0.00 C ATOM 231 C ALA A 18 -13.227 -7.138 3.530 1.00 0.00 C ATOM 232 O ALA A 18 -13.268 -5.975 3.931 1.00 0.00 O ATOM 233 CB ALA A 18 -14.443 -7.277 1.349 1.00 0.00 C ATOM 0 H ALA A 18 -15.928 -6.448 3.416 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.288 -8.837 2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.498 -7.523 0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.261 -7.768 0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.593 -6.198 1.325 1.00 0.00 H new ATOM 239 N VAL A 19 -12.171 -7.926 3.707 1.00 0.00 N ATOM 240 CA VAL A 19 -10.974 -7.458 4.396 1.00 0.00 C ATOM 241 C VAL A 19 -9.936 -6.943 3.405 1.00 0.00 C ATOM 242 O VAL A 19 -9.672 -7.574 2.381 1.00 0.00 O ATOM 243 CB VAL A 19 -10.344 -8.576 5.249 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.126 -8.055 5.997 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.369 -9.149 6.216 1.00 0.00 C ATOM 0 H VAL A 19 -12.120 -8.892 3.383 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.283 -6.643 5.050 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.018 -9.376 4.585 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.694 -8.858 6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.386 -7.696 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.424 -7.236 6.652 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.907 -9.937 6.811 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.728 -8.359 6.876 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.208 -9.562 5.655 1.00 0.00 H new ATOM 255 N CYS A 20 -9.349 -5.793 3.717 1.00 0.00 N ATOM 256 CA CYS A 20 -8.339 -5.191 2.855 1.00 0.00 C ATOM 257 C CYS A 20 -7.081 -6.055 2.806 1.00 0.00 C ATOM 258 O CYS A 20 -6.861 -6.897 3.676 1.00 0.00 O ATOM 259 CB CYS A 20 -7.987 -3.787 3.349 1.00 0.00 C ATOM 260 SG CYS A 20 -7.038 -2.793 2.153 1.00 0.00 S ATOM 0 H CYS A 20 -9.555 -5.259 4.561 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.751 -5.122 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.908 -3.258 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.413 -3.872 4.271 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.636 -1.696 2.723 1.00 0.00 H new ATOM 265 N GLN A 21 -6.261 -5.838 1.784 1.00 0.00 N ATOM 266 CA GLN A 21 -5.026 -6.596 1.621 1.00 0.00 C ATOM 267 C GLN A 21 -3.820 -5.774 2.063 1.00 0.00 C ATOM 268 O GLN A 21 -2.744 -6.317 2.316 1.00 0.00 O ATOM 269 CB GLN A 21 -4.856 -7.030 0.164 1.00 0.00 C ATOM 270 CG GLN A 21 -4.788 -5.867 -0.812 1.00 0.00 C ATOM 271 CD GLN A 21 -4.276 -6.282 -2.178 1.00 0.00 C ATOM 272 OE1 GLN A 21 -3.120 -6.034 -2.522 1.00 0.00 O ATOM 273 NE2 GLN A 21 -5.136 -6.917 -2.965 1.00 0.00 N ATOM 0 H GLN A 21 -6.429 -5.144 1.056 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.089 -7.483 2.251 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.946 -7.623 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.688 -7.678 -0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.780 -5.428 -0.918 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.138 -5.093 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.085 -7.102 -2.639 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.848 -7.220 -3.895 1.00 0.00 H new ATOM 282 N HIS A 22 -4.006 -4.460 2.153 1.00 0.00 N ATOM 283 CA HIS A 22 -2.933 -3.562 2.564 1.00 0.00 C ATOM 284 C HIS A 22 -2.936 -3.369 4.077 1.00 0.00 C ATOM 285 O HIS A 22 -1.946 -3.652 4.752 1.00 0.00 O ATOM 286 CB HIS A 22 -3.075 -2.210 1.865 1.00 0.00 C ATOM 287 CG HIS A 22 -3.248 -2.318 0.381 1.00 0.00 C ATOM 288 ND1 HIS A 22 -2.239 -2.727 -0.466 1.00 0.00 N ATOM 289 CD2 HIS A 22 -4.320 -2.069 -0.406 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.684 -2.723 -1.710 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.945 -2.328 -1.701 1.00 0.00 N ATOM 0 H HIS A 22 -4.890 -3.994 1.947 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.984 -4.014 2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.931 -1.681 2.285 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.192 -1.606 2.077 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.297 -2.991 -0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.291 -1.729 -0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.114 -2.996 -2.586 1.00 0.00 H new ATOM 299 N CYS A 23 -4.055 -2.884 4.605 1.00 0.00 N ATOM 300 CA CYS A 23 -4.188 -2.652 6.038 1.00 0.00 C ATOM 301 C CYS A 23 -4.666 -3.913 6.752 1.00 0.00 C ATOM 302 O CYS A 23 -4.374 -4.120 7.929 1.00 0.00 O ATOM 303 CB CYS A 23 -5.163 -1.503 6.301 1.00 0.00 C ATOM 304 SG CYS A 23 -6.884 -1.863 5.823 1.00 0.00 S ATOM 0 H CYS A 23 -4.884 -2.644 4.061 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.207 -2.384 6.430 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.136 -1.254 7.362 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.823 -0.621 5.758 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.273 -1.008 4.924 1.00 0.00 H new ATOM 309 N ASP A 24 -5.402 -4.751 6.030 1.00 0.00 N ATOM 310 CA ASP A 24 -5.920 -5.992 6.593 1.00 0.00 C ATOM 311 C ASP A 24 -6.977 -5.708 7.656 1.00 0.00 C ATOM 312 O ASP A 24 -7.014 -6.360 8.700 1.00 0.00 O ATOM 313 CB ASP A 24 -4.782 -6.818 7.196 1.00 0.00 C ATOM 314 CG ASP A 24 -5.087 -8.303 7.207 1.00 0.00 C ATOM 315 OD1 ASP A 24 -5.582 -8.815 6.181 1.00 0.00 O ATOM 316 OD2 ASP A 24 -4.830 -8.953 8.242 1.00 0.00 O ATOM 0 H ASP A 24 -5.653 -4.593 5.054 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.384 -6.561 5.787 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.869 -6.642 6.628 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.593 -6.481 8.215 1.00 0.00 H new ATOM 321 N LEU A 25 -7.834 -4.730 7.384 1.00 0.00 N ATOM 322 CA LEU A 25 -8.892 -4.358 8.317 1.00 0.00 C ATOM 323 C LEU A 25 -10.255 -4.812 7.805 1.00 0.00 C ATOM 324 O LEU A 25 -10.446 -4.999 6.603 1.00 0.00 O ATOM 325 CB LEU A 25 -8.895 -2.844 8.537 1.00 0.00 C ATOM 326 CG LEU A 25 -9.695 -2.342 9.739 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.233 -3.032 11.013 1.00 0.00 C ATOM 328 CD2 LEU A 25 -9.567 -0.832 9.872 1.00 0.00 C ATOM 0 H LEU A 25 -7.817 -4.180 6.525 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.697 -4.857 9.266 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.863 -2.511 8.648 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.289 -2.367 7.639 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.746 -2.585 9.579 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.814 -2.662 11.858 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.377 -4.108 10.917 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.177 -2.821 11.178 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.143 -0.492 10.733 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.519 -0.566 10.009 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.947 -0.354 8.969 1.00 0.00 H new ATOM 340 N GLU A 26 -11.199 -4.986 8.724 1.00 0.00 N ATOM 341 CA GLU A 26 -12.545 -5.417 8.364 1.00 0.00 C ATOM 342 C GLU A 26 -13.347 -4.261 7.774 1.00 0.00 C ATOM 343 O GLU A 26 -13.411 -3.175 8.353 1.00 0.00 O ATOM 344 CB GLU A 26 -13.268 -5.982 9.588 1.00 0.00 C ATOM 345 CG GLU A 26 -14.602 -6.631 9.261 1.00 0.00 C ATOM 346 CD GLU A 26 -15.705 -5.615 9.036 1.00 0.00 C ATOM 347 OE1 GLU A 26 -15.983 -4.826 9.963 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.291 -5.609 7.933 1.00 0.00 O ATOM 0 H GLU A 26 -11.057 -4.835 9.723 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.459 -6.199 7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.625 -6.717 10.072 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.431 -5.179 10.306 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.493 -7.247 8.368 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.887 -7.297 10.075 1.00 0.00 H new ATOM 355 N LEU A 27 -13.957 -4.500 6.619 1.00 0.00 N ATOM 356 CA LEU A 27 -14.755 -3.480 5.948 1.00 0.00 C ATOM 357 C LEU A 27 -15.846 -4.116 5.093 1.00 0.00 C ATOM 358 O LEU A 27 -15.933 -5.340 4.990 1.00 0.00 O ATOM 359 CB LEU A 27 -13.861 -2.595 5.078 1.00 0.00 C ATOM 360 CG LEU A 27 -13.266 -1.363 5.763 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.929 -1.702 6.404 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.108 -0.224 4.766 1.00 0.00 C ATOM 0 H LEU A 27 -13.914 -5.392 6.127 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.230 -2.866 6.713 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.042 -3.204 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.440 -2.263 4.217 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.950 -1.041 6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.521 -0.814 6.886 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.071 -2.486 7.148 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.236 -2.050 5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.684 0.644 5.270 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.444 -0.536 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.083 0.036 4.354 1.00 0.00 H new ATOM 374 N SER A 28 -16.675 -3.277 4.480 1.00 0.00 N ATOM 375 CA SER A 28 -17.762 -3.758 3.635 1.00 0.00 C ATOM 376 C SER A 28 -17.276 -3.997 2.209 1.00 0.00 C ATOM 377 O SER A 28 -16.274 -3.424 1.779 1.00 0.00 O ATOM 378 CB SER A 28 -18.915 -2.753 3.631 1.00 0.00 C ATOM 379 OG SER A 28 -20.122 -3.364 3.209 1.00 0.00 O ATOM 0 H SER A 28 -16.615 -2.261 4.553 1.00 0.00 H new ATOM 0 HA SER A 28 -18.116 -4.705 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.044 -2.338 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.674 -1.921 2.969 1.00 0.00 H new ATOM 0 HG SER A 28 -20.844 -2.702 3.217 1.00 0.00 H new ATOM 385 N ILE A 29 -17.992 -4.846 1.481 1.00 0.00 N ATOM 386 CA ILE A 29 -17.636 -5.161 0.103 1.00 0.00 C ATOM 387 C ILE A 29 -17.926 -3.984 -0.822 1.00 0.00 C ATOM 388 O ILE A 29 -17.242 -3.786 -1.827 1.00 0.00 O ATOM 389 CB ILE A 29 -18.395 -6.400 -0.406 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.005 -6.705 -1.854 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.897 -6.185 -0.291 1.00 0.00 C ATOM 392 CD1 ILE A 29 -16.651 -7.366 -1.988 1.00 0.00 C ATOM 0 H ILE A 29 -18.823 -5.329 1.822 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.567 -5.372 0.094 1.00 0.00 H new ATOM 0 HB ILE A 29 -18.121 -7.255 0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.762 -7.352 -2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.005 -5.777 -2.425 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.420 -7.069 -0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -20.161 -6.011 0.752 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -20.188 -5.321 -0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.440 -7.553 -3.041 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -15.884 -6.711 -1.575 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -16.652 -8.311 -1.445 1.00 0.00 H new ATOM 404 N LEU A 30 -18.944 -3.204 -0.477 1.00 0.00 N ATOM 405 CA LEU A 30 -19.325 -2.044 -1.275 1.00 0.00 C ATOM 406 C LEU A 30 -18.317 -0.913 -1.107 1.00 0.00 C ATOM 407 O LEU A 30 -17.962 -0.235 -2.072 1.00 0.00 O ATOM 408 CB LEU A 30 -20.721 -1.562 -0.876 1.00 0.00 C ATOM 409 CG LEU A 30 -21.888 -2.155 -1.668 1.00 0.00 C ATOM 410 CD1 LEU A 30 -22.421 -3.402 -0.981 1.00 0.00 C ATOM 411 CD2 LEU A 30 -22.994 -1.124 -1.840 1.00 0.00 C ATOM 0 H LEU A 30 -19.521 -3.354 0.351 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.336 -2.343 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.873 -1.787 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.752 -0.477 -0.979 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.525 -2.437 -2.656 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -23.250 -3.809 -1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.628 -4.146 -0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -22.768 -3.146 0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -23.816 -1.563 -2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -23.354 -0.810 -0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -22.605 -0.259 -2.377 1.00 0.00 H new ATOM 423 N LYS A 31 -17.857 -0.715 0.123 1.00 0.00 N ATOM 424 CA LYS A 31 -16.886 0.332 0.419 1.00 0.00 C ATOM 425 C LYS A 31 -15.479 -0.104 0.026 1.00 0.00 C ATOM 426 O LYS A 31 -14.704 0.681 -0.522 1.00 0.00 O ATOM 427 CB LYS A 31 -16.925 0.687 1.907 1.00 0.00 C ATOM 428 CG LYS A 31 -18.274 1.207 2.373 1.00 0.00 C ATOM 429 CD LYS A 31 -18.360 2.719 2.258 1.00 0.00 C ATOM 430 CE LYS A 31 -17.925 3.402 3.545 1.00 0.00 C ATOM 431 NZ LYS A 31 -16.442 3.491 3.653 1.00 0.00 N ATOM 0 H LYS A 31 -18.141 -1.267 0.933 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.150 1.213 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.665 -0.197 2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.164 1.440 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -19.066 0.751 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.441 0.910 3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.732 3.059 1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.383 3.009 2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.353 4.404 3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.319 2.851 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -16.188 4.221 4.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.061 2.573 3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.041 3.741 2.727 1.00 0.00 H new ATOM 445 N LEU A 32 -15.154 -1.361 0.308 1.00 0.00 N ATOM 446 CA LEU A 32 -13.839 -1.903 -0.018 1.00 0.00 C ATOM 447 C LEU A 32 -13.306 -1.298 -1.313 1.00 0.00 C ATOM 448 O LEU A 32 -12.255 -0.657 -1.325 1.00 0.00 O ATOM 449 CB LEU A 32 -13.911 -3.426 -0.145 1.00 0.00 C ATOM 450 CG LEU A 32 -12.638 -4.120 -0.631 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.740 -4.472 0.544 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.983 -5.366 -1.434 1.00 0.00 C ATOM 0 H LEU A 32 -15.783 -2.024 0.762 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.156 -1.643 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.178 -3.839 0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.721 -3.676 -0.830 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.097 -3.432 -1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.839 -4.965 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.465 -3.562 1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.271 -5.142 1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.065 -5.847 -1.772 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.546 -6.058 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.585 -5.087 -2.298 1.00 0.00 H new ATOM 464 N LYS A 33 -14.039 -1.504 -2.402 1.00 0.00 N ATOM 465 CA LYS A 33 -13.643 -0.976 -3.702 1.00 0.00 C ATOM 466 C LYS A 33 -12.996 0.397 -3.558 1.00 0.00 C ATOM 467 O LYS A 33 -11.875 0.616 -4.017 1.00 0.00 O ATOM 468 CB LYS A 33 -14.857 -0.885 -4.629 1.00 0.00 C ATOM 469 CG LYS A 33 -14.493 -0.701 -6.092 1.00 0.00 C ATOM 470 CD LYS A 33 -15.707 -0.334 -6.928 1.00 0.00 C ATOM 471 CE LYS A 33 -16.385 -1.569 -7.499 1.00 0.00 C ATOM 472 NZ LYS A 33 -17.311 -2.198 -6.517 1.00 0.00 N ATOM 0 H LYS A 33 -14.911 -2.033 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.912 -1.658 -4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.453 -1.791 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.484 -0.052 -4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -13.738 0.079 -6.184 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -14.050 -1.620 -6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.417 0.222 -6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -15.404 0.325 -7.742 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -16.939 -1.296 -8.397 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -15.627 -2.293 -7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -18.032 -2.750 -7.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -16.774 -2.827 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -17.775 -1.457 -5.954 1.00 0.00 H new ATOM 486 N GLU A 34 -13.708 1.318 -2.915 1.00 0.00 N ATOM 487 CA GLU A 34 -13.201 2.670 -2.711 1.00 0.00 C ATOM 488 C GLU A 34 -12.097 2.683 -1.658 1.00 0.00 C ATOM 489 O GLU A 34 -10.987 3.154 -1.911 1.00 0.00 O ATOM 490 CB GLU A 34 -14.335 3.605 -2.288 1.00 0.00 C ATOM 491 CG GLU A 34 -13.859 4.981 -1.853 1.00 0.00 C ATOM 492 CD GLU A 34 -15.005 5.921 -1.534 1.00 0.00 C ATOM 493 OE1 GLU A 34 -15.817 5.587 -0.646 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.091 6.991 -2.173 1.00 0.00 O ATOM 0 H GLU A 34 -14.637 1.152 -2.527 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.784 3.021 -3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.032 3.717 -3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.887 3.145 -1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.222 4.880 -0.974 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.246 5.416 -2.643 1.00 0.00 H new ATOM 501 N HIS A 35 -12.409 2.163 -0.475 1.00 0.00 N ATOM 502 CA HIS A 35 -11.443 2.114 0.618 1.00 0.00 C ATOM 503 C HIS A 35 -10.061 1.725 0.104 1.00 0.00 C ATOM 504 O HIS A 35 -9.129 2.528 0.133 1.00 0.00 O ATOM 505 CB HIS A 35 -11.901 1.122 1.687 1.00 0.00 C ATOM 506 CG HIS A 35 -10.796 0.655 2.583 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.332 1.391 3.653 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.062 -0.483 2.565 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.360 0.728 4.253 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.177 -0.413 3.612 1.00 0.00 N ATOM 0 H HIS A 35 -13.322 1.770 -0.248 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.380 3.109 1.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.678 1.587 2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.352 0.258 1.200 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.685 2.305 3.937 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.156 -1.294 1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.809 1.062 5.120 1.00 0.00 H new ATOM 518 N GLU A 36 -9.936 0.487 -0.365 1.00 0.00 N ATOM 519 CA GLU A 36 -8.666 -0.008 -0.884 1.00 0.00 C ATOM 520 C GLU A 36 -7.878 1.113 -1.555 1.00 0.00 C ATOM 521 O GLU A 36 -6.710 1.341 -1.240 1.00 0.00 O ATOM 522 CB GLU A 36 -8.904 -1.145 -1.879 1.00 0.00 C ATOM 523 CG GLU A 36 -7.794 -2.182 -1.896 1.00 0.00 C ATOM 524 CD GLU A 36 -6.569 -1.713 -2.656 1.00 0.00 C ATOM 525 OE1 GLU A 36 -5.962 -0.704 -2.240 1.00 0.00 O ATOM 526 OE2 GLU A 36 -6.216 -2.356 -3.666 1.00 0.00 O ATOM 0 H GLU A 36 -10.698 -0.191 -0.396 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.083 -0.386 -0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.846 -1.637 -1.637 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.012 -0.725 -2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.511 -2.423 -0.871 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.167 -3.101 -2.348 1.00 0.00 H new ATOM 533 N ASP A 37 -8.526 1.810 -2.482 1.00 0.00 N ATOM 534 CA ASP A 37 -7.887 2.908 -3.199 1.00 0.00 C ATOM 535 C ASP A 37 -7.222 3.878 -2.226 1.00 0.00 C ATOM 536 O ASP A 37 -6.003 4.046 -2.237 1.00 0.00 O ATOM 537 CB ASP A 37 -8.912 3.650 -4.057 1.00 0.00 C ATOM 538 CG ASP A 37 -8.286 4.300 -5.275 1.00 0.00 C ATOM 539 OD1 ASP A 37 -8.133 3.609 -6.304 1.00 0.00 O ATOM 540 OD2 ASP A 37 -7.947 5.500 -5.199 1.00 0.00 O ATOM 0 H ASP A 37 -9.493 1.634 -2.755 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.118 2.487 -3.848 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.685 2.952 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.402 4.414 -3.453 1.00 0.00 H new ATOM 545 N TYR A 38 -8.032 4.514 -1.388 1.00 0.00 N ATOM 546 CA TYR A 38 -7.524 5.470 -0.411 1.00 0.00 C ATOM 547 C TYR A 38 -6.449 4.834 0.465 1.00 0.00 C ATOM 548 O TYR A 38 -5.443 5.465 0.791 1.00 0.00 O ATOM 549 CB TYR A 38 -8.665 5.995 0.462 1.00 0.00 C ATOM 550 CG TYR A 38 -8.256 7.128 1.376 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.975 8.390 0.866 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.150 6.937 2.748 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.600 9.428 1.697 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.778 7.970 3.586 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.503 9.214 3.056 1.00 0.00 C ATOM 556 OH TYR A 38 -7.131 10.245 3.887 1.00 0.00 O ATOM 0 H TYR A 38 -9.044 4.385 -1.365 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.079 6.304 -0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.477 6.333 -0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.056 5.176 1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.051 8.562 -0.197 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.362 5.964 3.166 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.384 10.402 1.284 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.703 7.805 4.651 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.112 9.928 4.814 1.00 0.00 H new ATOM 566 N CYS A 39 -6.669 3.579 0.843 1.00 0.00 N ATOM 567 CA CYS A 39 -5.721 2.855 1.681 1.00 0.00 C ATOM 568 C CYS A 39 -4.287 3.115 1.230 1.00 0.00 C ATOM 569 O CYS A 39 -3.455 3.581 2.008 1.00 0.00 O ATOM 570 CB CYS A 39 -6.016 1.354 1.641 1.00 0.00 C ATOM 571 SG CYS A 39 -5.610 0.475 3.184 1.00 0.00 S ATOM 0 H CYS A 39 -7.496 3.042 0.582 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.832 3.213 2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.073 1.208 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.454 0.906 0.822 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.332 0.238 3.225 1.00 0.00 H new ATOM 576 N GLY A 40 -4.005 2.811 -0.033 1.00 0.00 N ATOM 577 CA GLY A 40 -2.671 3.018 -0.567 1.00 0.00 C ATOM 578 C GLY A 40 -2.190 4.444 -0.385 1.00 0.00 C ATOM 579 O GLY A 40 -1.040 4.675 -0.011 1.00 0.00 O ATOM 0 H GLY A 40 -4.677 2.425 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.976 2.338 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.665 2.768 -1.628 1.00 0.00 H new ATOM 583 N ALA A 41 -3.070 5.403 -0.651 1.00 0.00 N ATOM 584 CA ALA A 41 -2.729 6.813 -0.514 1.00 0.00 C ATOM 585 C ALA A 41 -1.958 7.069 0.776 1.00 0.00 C ATOM 586 O ALA A 41 -0.958 7.787 0.781 1.00 0.00 O ATOM 587 CB ALA A 41 -3.987 7.668 -0.558 1.00 0.00 C ATOM 0 H ALA A 41 -4.025 5.229 -0.963 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.087 7.088 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.717 8.719 -0.454 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.497 7.517 -1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.650 7.382 0.258 1.00 0.00 H new ATOM 593 N ARG A 42 -2.430 6.477 1.869 1.00 0.00 N ATOM 594 CA ARG A 42 -1.785 6.642 3.166 1.00 0.00 C ATOM 595 C ARG A 42 -0.297 6.317 3.079 1.00 0.00 C ATOM 596 O ARG A 42 0.099 5.322 2.472 1.00 0.00 O ATOM 597 CB ARG A 42 -2.454 5.746 4.210 1.00 0.00 C ATOM 598 CG ARG A 42 -3.852 6.200 4.597 1.00 0.00 C ATOM 599 CD ARG A 42 -4.341 5.490 5.850 1.00 0.00 C ATOM 600 NE ARG A 42 -5.042 4.248 5.537 1.00 0.00 N ATOM 601 CZ ARG A 42 -5.296 3.302 6.435 1.00 0.00 C ATOM 602 NH1 ARG A 42 -4.909 3.456 7.693 1.00 0.00 N ATOM 603 NH2 ARG A 42 -5.940 2.199 6.073 1.00 0.00 N ATOM 0 H ARG A 42 -3.256 5.879 1.882 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.894 7.684 3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.506 4.728 3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.831 5.716 5.104 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.853 7.277 4.764 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.540 6.004 3.775 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.492 5.274 6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.006 6.151 6.405 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.354 4.098 4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.415 4.303 7.974 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.106 2.728 8.380 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.240 2.078 5.106 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.135 1.473 6.762 1.00 0.00 H new ATOM 617 N THR A 43 0.525 7.165 3.691 1.00 0.00 N ATOM 618 CA THR A 43 1.969 6.969 3.681 1.00 0.00 C ATOM 619 C THR A 43 2.511 6.801 5.096 1.00 0.00 C ATOM 620 O THR A 43 2.012 7.416 6.038 1.00 0.00 O ATOM 621 CB THR A 43 2.692 8.150 3.004 1.00 0.00 C ATOM 622 OG1 THR A 43 2.448 9.357 3.735 1.00 0.00 O ATOM 623 CG2 THR A 43 2.224 8.318 1.567 1.00 0.00 C ATOM 0 H THR A 43 0.215 7.993 4.199 1.00 0.00 H new ATOM 0 HA THR A 43 2.160 6.060 3.111 1.00 0.00 H new ATOM 0 HB THR A 43 3.761 7.939 2.999 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.912 10.102 3.300 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.748 9.157 1.110 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.437 7.408 1.006 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.151 8.509 1.554 1.00 0.00 H new ATOM 631 N GLU A 44 3.534 5.965 5.238 1.00 0.00 N ATOM 632 CA GLU A 44 4.142 5.716 6.540 1.00 0.00 C ATOM 633 C GLU A 44 5.597 6.177 6.557 1.00 0.00 C ATOM 634 O GLU A 44 6.417 5.713 5.763 1.00 0.00 O ATOM 635 CB GLU A 44 4.062 4.229 6.890 1.00 0.00 C ATOM 636 CG GLU A 44 2.650 3.745 7.170 1.00 0.00 C ATOM 637 CD GLU A 44 2.593 2.262 7.483 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.375 1.808 8.345 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.767 1.556 6.867 1.00 0.00 O ATOM 0 H GLU A 44 3.959 5.449 4.468 1.00 0.00 H new ATOM 0 HA GLU A 44 3.589 6.287 7.286 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.480 3.648 6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.683 4.036 7.765 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.237 4.306 8.009 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.020 3.955 6.306 1.00 0.00 H new ATOM 646 N LEU A 45 5.911 7.092 7.467 1.00 0.00 N ATOM 647 CA LEU A 45 7.266 7.617 7.589 1.00 0.00 C ATOM 648 C LEU A 45 8.232 6.529 8.048 1.00 0.00 C ATOM 649 O LEU A 45 8.199 6.101 9.202 1.00 0.00 O ATOM 650 CB LEU A 45 7.295 8.788 8.573 1.00 0.00 C ATOM 651 CG LEU A 45 8.372 9.845 8.327 1.00 0.00 C ATOM 652 CD1 LEU A 45 8.242 10.982 9.329 1.00 0.00 C ATOM 653 CD2 LEU A 45 9.758 9.222 8.401 1.00 0.00 C ATOM 0 H LEU A 45 5.245 7.486 8.132 1.00 0.00 H new ATOM 0 HA LEU A 45 7.582 7.968 6.607 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.322 9.278 8.552 1.00 0.00 H new ATOM 0 HB3 LEU A 45 7.429 8.389 9.578 1.00 0.00 H new ATOM 0 HG LEU A 45 8.232 10.252 7.326 1.00 0.00 H new ATOM 0 HD11 LEU A 45 9.017 11.725 9.139 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.261 11.446 9.227 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.355 10.591 10.340 1.00 0.00 H new ATOM 0 HD21 LEU A 45 10.512 9.989 8.223 1.00 0.00 H new ATOM 0 HD22 LEU A 45 9.909 8.787 9.389 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.848 8.443 7.644 1.00 0.00 H new ATOM 665 N CYS A 46 9.093 6.087 7.138 1.00 0.00 N ATOM 666 CA CYS A 46 10.070 5.051 7.448 1.00 0.00 C ATOM 667 C CYS A 46 11.103 5.560 8.449 1.00 0.00 C ATOM 668 O CYS A 46 11.255 6.765 8.643 1.00 0.00 O ATOM 669 CB CYS A 46 10.770 4.581 6.171 1.00 0.00 C ATOM 670 SG CYS A 46 11.879 3.156 6.412 1.00 0.00 S ATOM 0 H CYS A 46 9.134 6.431 6.179 1.00 0.00 H new ATOM 0 HA CYS A 46 9.540 4.209 7.894 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.014 4.318 5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.345 5.410 5.759 1.00 0.00 H new ATOM 0 HG CYS A 46 11.476 2.163 5.676 1.00 0.00 H new ATOM 675 N GLY A 47 11.813 4.631 9.083 1.00 0.00 N ATOM 676 CA GLY A 47 12.823 5.004 10.056 1.00 0.00 C ATOM 677 C GLY A 47 14.221 5.003 9.471 1.00 0.00 C ATOM 678 O GLY A 47 15.087 5.755 9.915 1.00 0.00 O ATOM 0 H GLY A 47 11.706 3.627 8.940 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.597 5.996 10.447 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.784 4.313 10.898 1.00 0.00 H new ATOM 682 N ASN A 48 14.441 4.155 8.471 1.00 0.00 N ATOM 683 CA ASN A 48 15.745 4.058 7.825 1.00 0.00 C ATOM 684 C ASN A 48 15.974 5.235 6.881 1.00 0.00 C ATOM 685 O ASN A 48 16.839 6.077 7.119 1.00 0.00 O ATOM 686 CB ASN A 48 15.859 2.742 7.054 1.00 0.00 C ATOM 687 CG ASN A 48 17.262 2.495 6.535 1.00 0.00 C ATOM 688 OD1 ASN A 48 17.456 2.692 5.236 1.00 0.00 O flip ATOM 689 ND2 ASN A 48 18.161 2.131 7.293 1.00 0.00 N flip ATOM 0 H ASN A 48 13.734 3.526 8.091 1.00 0.00 H new ATOM 0 HA ASN A 48 16.510 4.084 8.601 1.00 0.00 H new ATOM 0 HB2 ASN A 48 15.564 1.917 7.703 1.00 0.00 H new ATOM 0 HB3 ASN A 48 15.162 2.753 6.216 1.00 0.00 H new ATOM 0 HD21 ASN A 48 17.967 1.992 8.285 1.00 0.00 H new ATOM 0 HD22 ASN A 48 19.100 1.968 6.929 1.00 0.00 H new ATOM 696 N CYS A 49 15.191 5.286 5.808 1.00 0.00 N ATOM 697 CA CYS A 49 15.307 6.358 4.827 1.00 0.00 C ATOM 698 C CYS A 49 14.674 7.645 5.351 1.00 0.00 C ATOM 699 O CYS A 49 15.257 8.723 5.245 1.00 0.00 O ATOM 700 CB CYS A 49 14.641 5.949 3.512 1.00 0.00 C ATOM 701 SG CYS A 49 12.926 5.364 3.697 1.00 0.00 S ATOM 0 H CYS A 49 14.469 4.597 5.596 1.00 0.00 H new ATOM 0 HA CYS A 49 16.367 6.540 4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.652 6.801 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.234 5.162 3.046 1.00 0.00 H new ATOM 0 HG CYS A 49 12.869 4.482 4.650 1.00 0.00 H new ATOM 706 N GLY A 50 13.477 7.522 5.916 1.00 0.00 N ATOM 707 CA GLY A 50 12.785 8.682 6.448 1.00 0.00 C ATOM 708 C GLY A 50 12.042 9.455 5.377 1.00 0.00 C ATOM 709 O GLY A 50 12.025 10.686 5.389 1.00 0.00 O ATOM 0 H GLY A 50 12.974 6.640 6.015 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.080 8.361 7.215 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.506 9.340 6.933 1.00 0.00 H new ATOM 713 N ARG A 51 11.427 8.732 4.446 1.00 0.00 N ATOM 714 CA ARG A 51 10.681 9.358 3.361 1.00 0.00 C ATOM 715 C ARG A 51 9.248 8.836 3.315 1.00 0.00 C ATOM 716 O ARG A 51 8.994 7.665 3.593 1.00 0.00 O ATOM 717 CB ARG A 51 11.373 9.098 2.022 1.00 0.00 C ATOM 718 CG ARG A 51 11.016 7.757 1.402 1.00 0.00 C ATOM 719 CD ARG A 51 11.895 7.448 0.200 1.00 0.00 C ATOM 720 NE ARG A 51 11.468 6.235 -0.493 1.00 0.00 N ATOM 721 CZ ARG A 51 11.720 5.994 -1.775 1.00 0.00 C ATOM 722 NH1 ARG A 51 12.394 6.877 -2.499 1.00 0.00 N ATOM 723 NH2 ARG A 51 11.297 4.867 -2.335 1.00 0.00 N ATOM 0 H ARG A 51 11.431 7.712 4.422 1.00 0.00 H new ATOM 0 HA ARG A 51 10.653 10.432 3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.108 9.893 1.325 1.00 0.00 H new ATOM 0 HB3 ARG A 51 12.452 9.147 2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.127 6.969 2.147 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.970 7.763 1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.870 8.289 -0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.929 7.334 0.527 1.00 0.00 H new ATOM 0 HE ARG A 51 10.948 5.535 0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 51 12.720 7.744 -2.072 1.00 0.00 H new ATOM 0 HH12 ARG A 51 12.586 6.689 -3.483 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.778 4.186 -1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.491 4.683 -3.319 1.00 0.00 H new ATOM 737 N ASN A 52 8.315 9.714 2.962 1.00 0.00 N ATOM 738 CA ASN A 52 6.907 9.343 2.881 1.00 0.00 C ATOM 739 C ASN A 52 6.662 8.394 1.711 1.00 0.00 C ATOM 740 O ASN A 52 6.807 8.774 0.549 1.00 0.00 O ATOM 741 CB ASN A 52 6.036 10.592 2.731 1.00 0.00 C ATOM 742 CG ASN A 52 6.180 11.541 3.904 1.00 0.00 C ATOM 743 OD1 ASN A 52 6.814 12.590 3.794 1.00 0.00 O ATOM 744 ND2 ASN A 52 5.590 11.175 5.037 1.00 0.00 N ATOM 0 H ASN A 52 8.509 10.688 2.727 1.00 0.00 H new ATOM 0 HA ASN A 52 6.638 8.831 3.805 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.306 11.112 1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.992 10.294 2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.653 11.773 5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.074 10.296 5.083 1.00 0.00 H new ATOM 751 N VAL A 53 6.288 7.158 2.026 1.00 0.00 N ATOM 752 CA VAL A 53 6.021 6.156 1.002 1.00 0.00 C ATOM 753 C VAL A 53 4.596 5.623 1.113 1.00 0.00 C ATOM 754 O VAL A 53 4.097 5.377 2.212 1.00 0.00 O ATOM 755 CB VAL A 53 7.007 4.976 1.100 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.635 3.885 0.107 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.433 5.454 0.870 1.00 0.00 C ATOM 0 H VAL A 53 6.163 6.827 2.983 1.00 0.00 H new ATOM 0 HA VAL A 53 6.149 6.648 0.038 1.00 0.00 H new ATOM 0 HB VAL A 53 6.946 4.556 2.104 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.343 3.060 0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.629 3.524 0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.666 4.288 -0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.116 4.608 0.943 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.512 5.900 -0.121 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.694 6.197 1.624 1.00 0.00 H new ATOM 767 N LEU A 54 3.946 5.447 -0.032 1.00 0.00 N ATOM 768 CA LEU A 54 2.578 4.942 -0.065 1.00 0.00 C ATOM 769 C LEU A 54 2.513 3.510 0.456 1.00 0.00 C ATOM 770 O LEU A 54 3.413 2.708 0.210 1.00 0.00 O ATOM 771 CB LEU A 54 2.024 5.005 -1.489 1.00 0.00 C ATOM 772 CG LEU A 54 2.201 6.337 -2.220 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.164 6.128 -3.726 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.129 7.327 -1.791 1.00 0.00 C ATOM 0 H LEU A 54 4.344 5.646 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 54 1.969 5.572 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.503 4.223 -2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.960 4.771 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 54 3.175 6.749 -1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.291 7.086 -4.230 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.969 5.454 -4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.205 5.694 -4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.270 8.269 -2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.145 6.922 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.202 7.500 -0.717 1.00 0.00 H new ATOM 786 N VAL A 55 1.440 3.195 1.175 1.00 0.00 N ATOM 787 CA VAL A 55 1.255 1.859 1.727 1.00 0.00 C ATOM 788 C VAL A 55 1.435 0.791 0.654 1.00 0.00 C ATOM 789 O VAL A 55 2.275 -0.100 0.783 1.00 0.00 O ATOM 790 CB VAL A 55 -0.139 1.702 2.363 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.323 0.293 2.907 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.343 2.737 3.459 1.00 0.00 C ATOM 0 H VAL A 55 0.686 3.848 1.389 1.00 0.00 H new ATOM 0 HA VAL A 55 2.015 1.727 2.498 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.892 1.868 1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.314 0.201 3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.222 -0.427 2.095 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.435 0.093 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.333 2.612 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.415 2.604 4.231 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.258 3.738 3.035 1.00 0.00 H new ATOM 802 N LYS A 56 0.641 0.886 -0.407 1.00 0.00 N ATOM 803 CA LYS A 56 0.712 -0.070 -1.505 1.00 0.00 C ATOM 804 C LYS A 56 2.161 -0.340 -1.898 1.00 0.00 C ATOM 805 O LYS A 56 2.474 -1.385 -2.470 1.00 0.00 O ATOM 806 CB LYS A 56 -0.067 0.452 -2.715 1.00 0.00 C ATOM 807 CG LYS A 56 0.585 1.648 -3.387 1.00 0.00 C ATOM 808 CD LYS A 56 1.532 1.217 -4.494 1.00 0.00 C ATOM 809 CE LYS A 56 2.226 2.412 -5.130 1.00 0.00 C ATOM 810 NZ LYS A 56 3.133 2.002 -6.237 1.00 0.00 N ATOM 0 H LYS A 56 -0.060 1.617 -0.530 1.00 0.00 H new ATOM 0 HA LYS A 56 0.264 -1.005 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.171 -0.352 -3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.073 0.727 -2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.185 2.300 -3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.132 2.230 -2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.279 0.534 -4.090 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.978 0.669 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.477 3.106 -5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.798 2.946 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.587 2.845 -6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.863 1.360 -5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.584 1.515 -6.973 1.00 0.00 H new ATOM 824 N ASP A 57 3.040 0.606 -1.587 1.00 0.00 N ATOM 825 CA ASP A 57 4.456 0.469 -1.905 1.00 0.00 C ATOM 826 C ASP A 57 5.216 -0.160 -0.742 1.00 0.00 C ATOM 827 O ASP A 57 6.134 -0.956 -0.944 1.00 0.00 O ATOM 828 CB ASP A 57 5.059 1.832 -2.247 1.00 0.00 C ATOM 829 CG ASP A 57 6.286 1.719 -3.128 1.00 0.00 C ATOM 830 OD1 ASP A 57 7.361 1.353 -2.606 1.00 0.00 O ATOM 831 OD2 ASP A 57 6.173 1.994 -4.341 1.00 0.00 O ATOM 0 H ASP A 57 2.796 1.477 -1.115 1.00 0.00 H new ATOM 0 HA ASP A 57 4.546 -0.186 -2.771 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.309 2.441 -2.751 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.324 2.350 -1.325 1.00 0.00 H new ATOM 836 N LEU A 58 4.829 0.203 0.476 1.00 0.00 N ATOM 837 CA LEU A 58 5.475 -0.325 1.673 1.00 0.00 C ATOM 838 C LEU A 58 5.771 -1.813 1.521 1.00 0.00 C ATOM 839 O LEU A 58 6.708 -2.336 2.124 1.00 0.00 O ATOM 840 CB LEU A 58 4.589 -0.092 2.899 1.00 0.00 C ATOM 841 CG LEU A 58 4.559 1.336 3.444 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.553 1.454 4.578 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.945 1.757 3.912 1.00 0.00 C ATOM 0 H LEU A 58 4.071 0.861 0.661 1.00 0.00 H new ATOM 0 HA LEU A 58 6.419 0.202 1.809 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.570 -0.385 2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.923 -0.757 3.696 1.00 0.00 H new ATOM 0 HG LEU A 58 4.249 2.005 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.546 2.477 4.953 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.560 1.195 4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.831 0.774 5.383 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.905 2.776 4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.283 1.084 4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.641 1.713 3.074 1.00 0.00 H new ATOM 855 N LYS A 59 4.967 -2.491 0.709 1.00 0.00 N ATOM 856 CA LYS A 59 5.144 -3.919 0.473 1.00 0.00 C ATOM 857 C LYS A 59 6.553 -4.217 -0.028 1.00 0.00 C ATOM 858 O LYS A 59 7.247 -5.080 0.512 1.00 0.00 O ATOM 859 CB LYS A 59 4.113 -4.421 -0.542 1.00 0.00 C ATOM 860 CG LYS A 59 2.678 -4.310 -0.057 1.00 0.00 C ATOM 861 CD LYS A 59 2.251 -5.551 0.708 1.00 0.00 C ATOM 862 CE LYS A 59 1.804 -6.659 -0.233 1.00 0.00 C ATOM 863 NZ LYS A 59 0.542 -6.311 -0.941 1.00 0.00 N ATOM 0 H LYS A 59 4.186 -2.074 0.203 1.00 0.00 H new ATOM 0 HA LYS A 59 4.996 -4.439 1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.220 -3.854 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.328 -5.463 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.576 -3.434 0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.015 -4.161 -0.909 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.080 -5.905 1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.437 -5.299 1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.589 -6.853 -0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.661 -7.580 0.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.092 -7.179 -1.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.104 -5.831 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.755 -5.680 -1.740 1.00 0.00 H new ATOM 877 N THR A 60 6.973 -3.498 -1.065 1.00 0.00 N ATOM 878 CA THR A 60 8.299 -3.685 -1.638 1.00 0.00 C ATOM 879 C THR A 60 9.177 -2.460 -1.406 1.00 0.00 C ATOM 880 O THR A 60 10.194 -2.277 -2.076 1.00 0.00 O ATOM 881 CB THR A 60 8.223 -3.969 -3.150 1.00 0.00 C ATOM 882 OG1 THR A 60 7.613 -2.863 -3.826 1.00 0.00 O ATOM 883 CG2 THR A 60 7.429 -5.237 -3.423 1.00 0.00 C ATOM 0 H THR A 60 6.413 -2.780 -1.525 1.00 0.00 H new ATOM 0 HA THR A 60 8.741 -4.546 -1.136 1.00 0.00 H new ATOM 0 HB THR A 60 9.238 -4.107 -3.523 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.570 -3.050 -4.787 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.389 -5.417 -4.497 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.912 -6.082 -2.931 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.416 -5.123 -3.036 1.00 0.00 H new ATOM 891 N HIS A 61 8.777 -1.624 -0.453 1.00 0.00 N ATOM 892 CA HIS A 61 9.529 -0.416 -0.132 1.00 0.00 C ATOM 893 C HIS A 61 10.913 -0.765 0.408 1.00 0.00 C ATOM 894 O HIS A 61 11.917 -0.147 0.055 1.00 0.00 O ATOM 895 CB HIS A 61 8.767 0.428 0.890 1.00 0.00 C ATOM 896 CG HIS A 61 9.624 1.434 1.594 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.375 2.380 0.929 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.846 1.640 2.914 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.023 3.123 1.808 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.718 2.695 3.020 1.00 0.00 N ATOM 0 H HIS A 61 7.937 -1.761 0.110 1.00 0.00 H new ATOM 0 HA HIS A 61 9.651 0.161 -1.049 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.952 0.947 0.385 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.315 -0.233 1.630 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.417 1.079 3.731 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.689 3.941 1.576 1.00 0.00 H new ATOM 0 HE2 HIS A 61 11.073 3.085 3.893 1.00 0.00 H new ATOM 908 N PRO A 62 10.968 -1.777 1.286 1.00 0.00 N ATOM 909 CA PRO A 62 12.222 -2.231 1.894 1.00 0.00 C ATOM 910 C PRO A 62 13.329 -2.426 0.862 1.00 0.00 C ATOM 911 O PRO A 62 14.494 -2.134 1.127 1.00 0.00 O ATOM 912 CB PRO A 62 11.844 -3.569 2.532 1.00 0.00 C ATOM 913 CG PRO A 62 10.383 -3.461 2.801 1.00 0.00 C ATOM 914 CD PRO A 62 9.810 -2.559 1.752 1.00 0.00 C ATOM 0 HA PRO A 62 12.618 -1.503 2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.063 -4.402 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.404 -3.742 3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.911 -4.443 2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.203 -3.057 3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.359 -3.128 0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.031 -1.915 2.161 1.00 0.00 H new ATOM 922 N GLU A 63 12.955 -2.921 -0.313 1.00 0.00 N ATOM 923 CA GLU A 63 13.917 -3.155 -1.384 1.00 0.00 C ATOM 924 C GLU A 63 14.604 -1.854 -1.792 1.00 0.00 C ATOM 925 O GLU A 63 15.829 -1.745 -1.745 1.00 0.00 O ATOM 926 CB GLU A 63 13.224 -3.781 -2.595 1.00 0.00 C ATOM 927 CG GLU A 63 12.946 -5.266 -2.438 1.00 0.00 C ATOM 928 CD GLU A 63 12.440 -5.904 -3.717 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.267 -6.178 -4.611 1.00 0.00 O ATOM 930 OE2 GLU A 63 11.216 -6.130 -3.822 1.00 0.00 O ATOM 0 H GLU A 63 11.994 -3.168 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 63 14.675 -3.845 -1.013 1.00 0.00 H new ATOM 0 HB2 GLU A 63 12.283 -3.261 -2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.845 -3.628 -3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.859 -5.771 -2.121 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.210 -5.412 -1.648 1.00 0.00 H new ATOM 937 N VAL A 64 13.804 -0.871 -2.194 1.00 0.00 N ATOM 938 CA VAL A 64 14.333 0.422 -2.610 1.00 0.00 C ATOM 939 C VAL A 64 14.750 1.259 -1.406 1.00 0.00 C ATOM 940 O VAL A 64 15.423 2.281 -1.549 1.00 0.00 O ATOM 941 CB VAL A 64 13.300 1.211 -3.437 1.00 0.00 C ATOM 942 CG1 VAL A 64 12.795 0.372 -4.601 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.146 1.664 -2.555 1.00 0.00 C ATOM 0 H VAL A 64 12.788 -0.946 -2.240 1.00 0.00 H new ATOM 0 HA VAL A 64 15.207 0.222 -3.229 1.00 0.00 H new ATOM 0 HB VAL A 64 13.786 2.098 -3.844 1.00 0.00 H new ATOM 0 HG11 VAL A 64 12.066 0.946 -5.174 1.00 0.00 H new ATOM 0 HG12 VAL A 64 13.632 0.102 -5.245 1.00 0.00 H new ATOM 0 HG13 VAL A 64 12.324 -0.534 -4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.426 2.220 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 64 11.658 0.793 -2.118 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.526 2.305 -1.759 1.00 0.00 H new ATOM 953 N CYS A 65 14.347 0.819 -0.219 1.00 0.00 N ATOM 954 CA CYS A 65 14.678 1.527 1.012 1.00 0.00 C ATOM 955 C CYS A 65 16.116 1.239 1.435 1.00 0.00 C ATOM 956 O CYS A 65 16.603 0.118 1.293 1.00 0.00 O ATOM 957 CB CYS A 65 13.715 1.125 2.131 1.00 0.00 C ATOM 958 SG CYS A 65 14.197 1.731 3.780 1.00 0.00 S ATOM 0 H CYS A 65 13.790 -0.025 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 65 14.580 2.596 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.721 1.503 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.644 0.038 2.162 1.00 0.00 H new ATOM 0 HG CYS A 65 13.889 2.989 3.887 1.00 0.00 H new ATOM 963 N GLY A 66 16.790 2.259 1.957 1.00 0.00 N ATOM 964 CA GLY A 66 18.164 2.095 2.393 1.00 0.00 C ATOM 965 C GLY A 66 19.027 1.419 1.347 1.00 0.00 C ATOM 966 O GLY A 66 19.657 0.396 1.619 1.00 0.00 O ATOM 0 H GLY A 66 16.409 3.196 2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 66 18.585 3.072 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.183 1.507 3.311 1.00 0.00 H new