USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=17 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 151:sc= 0.737 USER MOD Set 1.2: A 48 ASN : amide:sc= 0.0683 X(o=-5.2,f=-5.6) USER MOD Set 1.3: A 49 CYS SG : rot -42:sc= -0.17 USER MOD Set 1.4: A 61 HIS : no HE2:sc= -4.71 K(o=-5.2,f=-6.4!) USER MOD Set 1.5: A 65 CYS SG : rot 60:sc= -1.13 USER MOD Set 2.1: A 20 CYS SG : rot -159:sc= -0.0513 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= -1.77 USER MOD Set 2.3: A 35 HIS :FLIP no HD1:sc= -1.17 F(o=-5.2!,f=-3.9) USER MOD Set 2.4: A 39 CYS SG : rot 100:sc= -0.889 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 22 HIS : no HE2:sc=-0.00121 K(o=-0.0012,f=-1.3) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 151:sc= -0.0711 (180deg=-1.07) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0685) 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= -1.35 X(o=-1.4,f=-1.3) USER MOD Single : A 56 LYS NZ :NH3+ 158:sc= -0.0479 (180deg=-0.349) USER MOD Single : A 59 LYS NZ :NH3+ -124:sc= -0.0246 (180deg=-1.09) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.727 -9.628 3.830 1.00 0.00 N ATOM 211 CA LEU A 17 -17.786 -8.551 4.117 1.00 0.00 C ATOM 212 C LEU A 17 -16.438 -8.815 3.454 1.00 0.00 C ATOM 213 O LEU A 17 -16.035 -9.964 3.279 1.00 0.00 O ATOM 214 CB LEU A 17 -17.602 -8.398 5.628 1.00 0.00 C ATOM 215 CG LEU A 17 -18.877 -8.171 6.440 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.628 -8.447 7.915 1.00 0.00 C ATOM 217 CD2 LEU A 17 -19.392 -6.753 6.241 1.00 0.00 C ATOM 0 HA LEU A 17 -18.195 -7.626 3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.109 -9.294 6.006 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.926 -7.562 5.809 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.638 -8.866 6.085 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.547 -8.280 8.477 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.308 -9.481 8.043 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.851 -7.778 8.284 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -20.300 -6.610 6.827 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.634 -6.041 6.568 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.612 -6.590 5.186 1.00 0.00 H new ATOM 229 N ALA A 18 -15.745 -7.742 3.087 1.00 0.00 N ATOM 230 CA ALA A 18 -14.440 -7.857 2.447 1.00 0.00 C ATOM 231 C ALA A 18 -13.341 -7.281 3.333 1.00 0.00 C ATOM 232 O ALA A 18 -13.549 -6.288 4.031 1.00 0.00 O ATOM 233 CB ALA A 18 -14.452 -7.158 1.095 1.00 0.00 C ATOM 0 H ALA A 18 -16.066 -6.783 3.222 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.230 -8.916 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.471 -7.252 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.204 -7.618 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.689 -6.103 1.233 1.00 0.00 H new ATOM 239 N VAL A 19 -12.170 -7.910 3.301 1.00 0.00 N ATOM 240 CA VAL A 19 -11.038 -7.459 4.100 1.00 0.00 C ATOM 241 C VAL A 19 -9.915 -6.930 3.214 1.00 0.00 C ATOM 242 O VAL A 19 -9.589 -7.524 2.187 1.00 0.00 O ATOM 243 CB VAL A 19 -10.488 -8.594 4.984 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.307 -8.104 5.809 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.583 -9.147 5.883 1.00 0.00 C ATOM 0 H VAL A 19 -11.981 -8.734 2.730 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.402 -6.654 4.739 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.140 -9.399 4.337 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.932 -8.919 6.427 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.516 -7.760 5.143 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.626 -7.281 6.449 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.177 -9.948 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.964 -8.352 6.524 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.395 -9.538 5.269 1.00 0.00 H new ATOM 255 N CYS A 20 -9.327 -5.810 3.620 1.00 0.00 N ATOM 256 CA CYS A 20 -8.240 -5.199 2.864 1.00 0.00 C ATOM 257 C CYS A 20 -6.969 -6.037 2.966 1.00 0.00 C ATOM 258 O CYS A 20 -6.830 -6.864 3.866 1.00 0.00 O ATOM 259 CB CYS A 20 -7.972 -3.781 3.371 1.00 0.00 C ATOM 260 SG CYS A 20 -7.224 -2.676 2.131 1.00 0.00 S ATOM 0 H CYS A 20 -9.585 -5.307 4.469 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.540 -5.152 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.911 -3.345 3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.313 -3.835 4.238 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.635 -1.685 2.732 1.00 0.00 H new ATOM 265 N GLN A 21 -6.045 -5.816 2.037 1.00 0.00 N ATOM 266 CA GLN A 21 -4.786 -6.550 2.022 1.00 0.00 C ATOM 267 C GLN A 21 -3.651 -5.697 2.577 1.00 0.00 C ATOM 268 O GLN A 21 -2.615 -6.217 2.993 1.00 0.00 O ATOM 269 CB GLN A 21 -4.451 -7.002 0.599 1.00 0.00 C ATOM 270 CG GLN A 21 -5.317 -8.149 0.106 1.00 0.00 C ATOM 271 CD GLN A 21 -4.663 -8.935 -1.014 1.00 0.00 C ATOM 272 OE1 GLN A 21 -3.575 -9.486 -0.847 1.00 0.00 O ATOM 273 NE2 GLN A 21 -5.324 -8.990 -2.164 1.00 0.00 N ATOM 0 H GLN A 21 -6.145 -5.134 1.285 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.900 -7.428 2.657 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.564 -6.155 -0.078 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.405 -7.305 0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.533 -8.820 0.938 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.272 -7.755 -0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.223 -8.518 -2.258 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.932 -9.504 -2.953 1.00 0.00 H new ATOM 282 N HIS A 22 -3.853 -4.383 2.582 1.00 0.00 N ATOM 283 CA HIS A 22 -2.846 -3.456 3.087 1.00 0.00 C ATOM 284 C HIS A 22 -2.979 -3.279 4.596 1.00 0.00 C ATOM 285 O HIS A 22 -2.041 -3.546 5.349 1.00 0.00 O ATOM 286 CB HIS A 22 -2.973 -2.102 2.389 1.00 0.00 C ATOM 287 CG HIS A 22 -3.194 -2.207 0.912 1.00 0.00 C ATOM 288 ND1 HIS A 22 -2.282 -2.783 0.053 1.00 0.00 N ATOM 289 CD2 HIS A 22 -4.233 -1.808 0.141 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.749 -2.732 -1.181 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.932 -2.145 -1.155 1.00 0.00 N ATOM 0 H HIS A 22 -4.705 -3.936 2.242 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.863 -3.875 2.874 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.801 -1.550 2.833 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.068 -1.522 2.572 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.386 -3.186 0.328 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.132 -1.316 0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.249 -3.107 -2.062 1.00 0.00 H new ATOM 299 N CYS A 23 -4.150 -2.826 5.033 1.00 0.00 N ATOM 300 CA CYS A 23 -4.406 -2.611 6.452 1.00 0.00 C ATOM 301 C CYS A 23 -4.893 -3.896 7.117 1.00 0.00 C ATOM 302 O CYS A 23 -4.698 -4.098 8.316 1.00 0.00 O ATOM 303 CB CYS A 23 -5.441 -1.501 6.642 1.00 0.00 C ATOM 304 SG CYS A 23 -7.061 -1.857 5.887 1.00 0.00 S ATOM 0 H CYS A 23 -4.937 -2.601 4.424 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.470 -2.310 6.924 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.580 -1.327 7.709 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.049 -0.577 6.217 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.868 -0.861 6.102 1.00 0.00 H new ATOM 309 N ASP A 24 -5.526 -4.759 6.331 1.00 0.00 N ATOM 310 CA ASP A 24 -6.039 -6.024 6.842 1.00 0.00 C ATOM 311 C ASP A 24 -7.132 -5.788 7.880 1.00 0.00 C ATOM 312 O ASP A 24 -7.129 -6.397 8.950 1.00 0.00 O ATOM 313 CB ASP A 24 -4.906 -6.849 7.455 1.00 0.00 C ATOM 314 CG ASP A 24 -4.243 -7.763 6.444 1.00 0.00 C ATOM 315 OD1 ASP A 24 -4.348 -7.483 5.232 1.00 0.00 O ATOM 316 OD2 ASP A 24 -3.618 -8.759 6.866 1.00 0.00 O ATOM 0 H ASP A 24 -5.696 -4.606 5.337 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.469 -6.577 6.007 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.159 -6.177 7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.299 -7.446 8.277 1.00 0.00 H new ATOM 321 N LEU A 25 -8.065 -4.898 7.557 1.00 0.00 N ATOM 322 CA LEU A 25 -9.164 -4.580 8.462 1.00 0.00 C ATOM 323 C LEU A 25 -10.499 -5.029 7.876 1.00 0.00 C ATOM 324 O LEU A 25 -10.640 -5.165 6.662 1.00 0.00 O ATOM 325 CB LEU A 25 -9.198 -3.077 8.745 1.00 0.00 C ATOM 326 CG LEU A 25 -9.956 -2.648 10.001 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.139 -2.952 11.247 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.301 -1.167 9.936 1.00 0.00 C ATOM 0 H LEU A 25 -8.082 -4.384 6.676 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.000 -5.116 9.397 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.171 -2.719 8.824 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.645 -2.576 7.886 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.885 -3.215 10.053 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.694 -2.640 12.131 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.943 -4.023 11.301 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.193 -2.412 11.203 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.840 -0.879 10.838 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.384 -0.583 9.859 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.926 -0.977 9.063 1.00 0.00 H new ATOM 340 N GLU A 26 -11.475 -5.257 8.749 1.00 0.00 N ATOM 341 CA GLU A 26 -12.799 -5.689 8.318 1.00 0.00 C ATOM 342 C GLU A 26 -13.621 -4.506 7.815 1.00 0.00 C ATOM 343 O GLU A 26 -13.861 -3.545 8.548 1.00 0.00 O ATOM 344 CB GLU A 26 -13.533 -6.383 9.467 1.00 0.00 C ATOM 345 CG GLU A 26 -14.674 -7.277 9.009 1.00 0.00 C ATOM 346 CD GLU A 26 -15.979 -6.522 8.848 1.00 0.00 C ATOM 347 OE1 GLU A 26 -16.699 -6.362 9.856 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.280 -6.092 7.716 1.00 0.00 O ATOM 0 H GLU A 26 -11.374 -5.150 9.758 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.673 -6.396 7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.820 -6.981 10.034 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.926 -5.626 10.146 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.408 -7.741 8.059 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.811 -8.083 9.730 1.00 0.00 H new ATOM 355 N LEU A 27 -14.050 -4.582 6.560 1.00 0.00 N ATOM 356 CA LEU A 27 -14.846 -3.518 5.957 1.00 0.00 C ATOM 357 C LEU A 27 -15.848 -4.086 4.958 1.00 0.00 C ATOM 358 O LEU A 27 -15.706 -5.218 4.497 1.00 0.00 O ATOM 359 CB LEU A 27 -13.934 -2.505 5.262 1.00 0.00 C ATOM 360 CG LEU A 27 -13.319 -1.430 6.159 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.979 -1.896 6.707 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.159 -0.124 5.394 1.00 0.00 C ATOM 0 H LEU A 27 -13.860 -5.369 5.940 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.399 -3.016 6.751 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.125 -3.049 4.774 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.505 -2.011 4.476 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.992 -1.256 6.999 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.556 -1.119 7.343 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.121 -2.805 7.291 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.298 -2.099 5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.720 0.629 6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.507 -0.283 4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.135 0.218 5.050 1.00 0.00 H new ATOM 374 N SER A 28 -16.861 -3.292 4.627 1.00 0.00 N ATOM 375 CA SER A 28 -17.889 -3.716 3.683 1.00 0.00 C ATOM 376 C SER A 28 -17.314 -3.846 2.276 1.00 0.00 C ATOM 377 O SER A 28 -16.528 -3.006 1.835 1.00 0.00 O ATOM 378 CB SER A 28 -19.052 -2.722 3.682 1.00 0.00 C ATOM 379 OG SER A 28 -20.122 -3.191 2.880 1.00 0.00 O ATOM 0 H SER A 28 -16.992 -2.351 4.999 1.00 0.00 H new ATOM 0 HA SER A 28 -18.256 -4.693 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.400 -2.564 4.703 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.709 -1.757 3.309 1.00 0.00 H new ATOM 0 HG SER A 28 -20.854 -2.539 2.897 1.00 0.00 H new ATOM 385 N ILE A 29 -17.712 -4.903 1.576 1.00 0.00 N ATOM 386 CA ILE A 29 -17.237 -5.142 0.219 1.00 0.00 C ATOM 387 C ILE A 29 -17.633 -4.000 -0.711 1.00 0.00 C ATOM 388 O ILE A 29 -17.027 -3.806 -1.766 1.00 0.00 O ATOM 389 CB ILE A 29 -17.791 -6.464 -0.346 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.381 -6.629 -1.811 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.305 -6.507 -0.205 1.00 0.00 C ATOM 392 CD1 ILE A 29 -17.588 -8.031 -2.342 1.00 0.00 C ATOM 0 H ILE A 29 -18.362 -5.607 1.926 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.150 -5.205 0.271 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.369 -7.291 0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -17.953 -5.930 -2.421 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.330 -6.360 -1.918 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -19.681 -7.447 -0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.575 -6.430 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.745 -5.674 -0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -17.276 -8.075 -3.386 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -16.995 -8.733 -1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.642 -8.297 -2.267 1.00 0.00 H new ATOM 404 N LEU A 30 -18.650 -3.245 -0.312 1.00 0.00 N ATOM 405 CA LEU A 30 -19.126 -2.120 -1.109 1.00 0.00 C ATOM 406 C LEU A 30 -18.214 -0.909 -0.940 1.00 0.00 C ATOM 407 O LEU A 30 -17.980 -0.157 -1.887 1.00 0.00 O ATOM 408 CB LEU A 30 -20.557 -1.755 -0.708 1.00 0.00 C ATOM 409 CG LEU A 30 -21.671 -2.464 -1.478 1.00 0.00 C ATOM 410 CD1 LEU A 30 -21.661 -3.955 -1.177 1.00 0.00 C ATOM 411 CD2 LEU A 30 -23.025 -1.859 -1.137 1.00 0.00 C ATOM 0 H LEU A 30 -19.161 -3.391 0.559 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.114 -2.418 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.682 -1.971 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.685 -0.680 -0.832 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.493 -2.327 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.461 -4.444 -1.734 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -20.701 -4.379 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -21.814 -4.112 -0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -23.806 -2.377 -1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -23.212 -1.964 -0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -23.029 -0.802 -1.403 1.00 0.00 H new ATOM 423 N LYS A 31 -17.700 -0.726 0.271 1.00 0.00 N ATOM 424 CA LYS A 31 -16.810 0.391 0.565 1.00 0.00 C ATOM 425 C LYS A 31 -15.377 0.067 0.155 1.00 0.00 C ATOM 426 O LYS A 31 -14.679 0.906 -0.416 1.00 0.00 O ATOM 427 CB LYS A 31 -16.860 0.731 2.056 1.00 0.00 C ATOM 428 CG LYS A 31 -18.232 1.175 2.533 1.00 0.00 C ATOM 429 CD LYS A 31 -18.563 2.577 2.050 1.00 0.00 C ATOM 430 CE LYS A 31 -18.069 3.634 3.026 1.00 0.00 C ATOM 431 NZ LYS A 31 -16.674 4.059 2.724 1.00 0.00 N ATOM 0 H LYS A 31 -17.885 -1.338 1.066 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.148 1.253 -0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.550 -0.142 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.139 1.521 2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.987 0.477 2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.266 1.147 3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.110 2.743 1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.641 2.674 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.729 4.501 2.988 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.117 3.241 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -16.537 5.043 3.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.006 3.443 3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.503 3.988 1.701 1.00 0.00 H new ATOM 445 N LEU A 32 -14.944 -1.155 0.447 1.00 0.00 N ATOM 446 CA LEU A 32 -13.594 -1.590 0.107 1.00 0.00 C ATOM 447 C LEU A 32 -13.130 -0.955 -1.200 1.00 0.00 C ATOM 448 O LEU A 32 -12.086 -0.304 -1.251 1.00 0.00 O ATOM 449 CB LEU A 32 -13.542 -3.114 -0.007 1.00 0.00 C ATOM 450 CG LEU A 32 -12.204 -3.709 -0.449 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.238 -3.779 0.724 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.409 -5.089 -1.057 1.00 0.00 C ATOM 0 H LEU A 32 -15.508 -1.862 0.918 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.924 -1.268 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -13.804 -3.540 0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.309 -3.432 -0.713 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.772 -3.059 -1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.292 -4.205 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.067 -2.776 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.662 -4.406 1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.447 -5.497 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.862 -5.749 -0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.065 -5.011 -1.924 1.00 0.00 H new ATOM 464 N LYS A 33 -13.914 -1.146 -2.256 1.00 0.00 N ATOM 465 CA LYS A 33 -13.587 -0.590 -3.563 1.00 0.00 C ATOM 466 C LYS A 33 -13.042 0.828 -3.430 1.00 0.00 C ATOM 467 O LYS A 33 -12.021 1.169 -4.027 1.00 0.00 O ATOM 468 CB LYS A 33 -14.824 -0.590 -4.464 1.00 0.00 C ATOM 469 CG LYS A 33 -14.516 -0.290 -5.921 1.00 0.00 C ATOM 470 CD LYS A 33 -15.770 -0.339 -6.778 1.00 0.00 C ATOM 471 CE LYS A 33 -16.084 -1.758 -7.226 1.00 0.00 C ATOM 472 NZ LYS A 33 -15.167 -2.214 -8.307 1.00 0.00 N ATOM 0 H LYS A 33 -14.781 -1.682 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.817 -1.216 -4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.312 -1.563 -4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.534 0.149 -4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -14.058 0.696 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.790 -1.011 -6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.613 0.061 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -15.640 0.299 -7.652 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -16.005 -2.434 -6.374 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -17.114 -1.808 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -15.533 -3.094 -8.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -15.106 -1.481 -9.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -14.221 -2.386 -7.910 1.00 0.00 H new ATOM 486 N GLU A 34 -13.729 1.650 -2.643 1.00 0.00 N ATOM 487 CA GLU A 34 -13.312 3.031 -2.432 1.00 0.00 C ATOM 488 C GLU A 34 -12.200 3.111 -1.390 1.00 0.00 C ATOM 489 O GLU A 34 -11.156 3.722 -1.625 1.00 0.00 O ATOM 490 CB GLU A 34 -14.502 3.885 -1.989 1.00 0.00 C ATOM 491 CG GLU A 34 -14.141 5.334 -1.708 1.00 0.00 C ATOM 492 CD GLU A 34 -15.350 6.249 -1.720 1.00 0.00 C ATOM 493 OE1 GLU A 34 -16.361 5.890 -2.359 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.285 7.326 -1.090 1.00 0.00 O ATOM 0 H GLU A 34 -14.576 1.384 -2.141 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.929 3.416 -3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.269 3.854 -2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.938 3.447 -1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.649 5.400 -0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.423 5.677 -2.453 1.00 0.00 H new ATOM 501 N HIS A 35 -12.430 2.489 -0.238 1.00 0.00 N ATOM 502 CA HIS A 35 -11.448 2.489 0.840 1.00 0.00 C ATOM 503 C HIS A 35 -10.074 2.075 0.323 1.00 0.00 C ATOM 504 O HIS A 35 -9.129 2.863 0.347 1.00 0.00 O ATOM 505 CB HIS A 35 -11.890 1.547 1.960 1.00 0.00 C ATOM 506 CG HIS A 35 -10.758 1.045 2.802 1.00 0.00 C ATOM 507 ND1 HIS A 35 -9.843 0.075 2.569 1.00 0.00 N flip ATOM 508 CD2 HIS A 35 -10.466 1.551 4.051 1.00 0.00 C flip ATOM 509 CE1 HIS A 35 -9.024 0.014 3.669 1.00 0.00 C flip ATOM 510 NE2 HIS A 35 -9.421 0.916 4.549 1.00 0.00 N flip ATOM 0 H HIS A 35 -13.288 1.979 -0.027 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.377 3.503 1.235 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.605 2.066 2.599 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.412 0.696 1.523 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.008 2.344 4.545 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.191 -0.661 3.795 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.993 1.092 5.458 1.00 0.00 H new ATOM 518 N GLU A 36 -9.971 0.834 -0.142 1.00 0.00 N ATOM 519 CA GLU A 36 -8.712 0.316 -0.663 1.00 0.00 C ATOM 520 C GLU A 36 -7.971 1.386 -1.460 1.00 0.00 C ATOM 521 O GLU A 36 -6.791 1.646 -1.223 1.00 0.00 O ATOM 522 CB GLU A 36 -8.964 -0.909 -1.545 1.00 0.00 C ATOM 523 CG GLU A 36 -7.820 -1.910 -1.538 1.00 0.00 C ATOM 524 CD GLU A 36 -6.797 -1.633 -2.623 1.00 0.00 C ATOM 525 OE1 GLU A 36 -6.467 -0.449 -2.840 1.00 0.00 O ATOM 526 OE2 GLU A 36 -6.326 -2.602 -3.254 1.00 0.00 O ATOM 0 H GLU A 36 -10.744 0.169 -0.168 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.092 0.023 0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.874 -1.407 -1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.141 -0.579 -2.569 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.328 -1.887 -0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.221 -2.915 -1.669 1.00 0.00 H new ATOM 533 N ASP A 37 -8.672 2.002 -2.405 1.00 0.00 N ATOM 534 CA ASP A 37 -8.083 3.044 -3.238 1.00 0.00 C ATOM 535 C ASP A 37 -7.305 4.044 -2.387 1.00 0.00 C ATOM 536 O ASP A 37 -6.221 4.486 -2.766 1.00 0.00 O ATOM 537 CB ASP A 37 -9.171 3.769 -4.032 1.00 0.00 C ATOM 538 CG ASP A 37 -8.607 4.852 -4.931 1.00 0.00 C ATOM 539 OD1 ASP A 37 -8.211 5.913 -4.405 1.00 0.00 O ATOM 540 OD2 ASP A 37 -8.562 4.638 -6.160 1.00 0.00 O ATOM 0 H ASP A 37 -9.649 1.798 -2.614 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.391 2.570 -3.935 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.717 3.046 -4.638 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.888 4.212 -3.340 1.00 0.00 H new ATOM 545 N TYR A 38 -7.867 4.397 -1.237 1.00 0.00 N ATOM 546 CA TYR A 38 -7.229 5.348 -0.334 1.00 0.00 C ATOM 547 C TYR A 38 -6.133 4.671 0.483 1.00 0.00 C ATOM 548 O TYR A 38 -5.031 5.202 0.627 1.00 0.00 O ATOM 549 CB TYR A 38 -8.266 5.971 0.601 1.00 0.00 C ATOM 550 CG TYR A 38 -7.867 7.330 1.129 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.454 8.338 0.266 1.00 0.00 C ATOM 552 CD2 TYR A 38 -7.900 7.607 2.490 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.087 9.582 0.744 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.537 8.847 2.977 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.131 9.831 2.100 1.00 0.00 C ATOM 556 OH TYR A 38 -6.766 11.068 2.580 1.00 0.00 O ATOM 0 H TYR A 38 -8.763 4.039 -0.907 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.775 6.134 -0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.214 6.061 0.070 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.434 5.299 1.442 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.419 8.146 -0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.215 6.838 3.180 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.768 10.354 0.060 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.571 9.045 4.038 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.854 11.079 3.556 1.00 0.00 H new ATOM 566 N CYS A 39 -6.443 3.494 1.016 1.00 0.00 N ATOM 567 CA CYS A 39 -5.486 2.742 1.819 1.00 0.00 C ATOM 568 C CYS A 39 -4.082 2.846 1.232 1.00 0.00 C ATOM 569 O CYS A 39 -3.102 2.999 1.961 1.00 0.00 O ATOM 570 CB CYS A 39 -5.906 1.273 1.907 1.00 0.00 C ATOM 571 SG CYS A 39 -5.404 0.447 3.452 1.00 0.00 S ATOM 0 H CYS A 39 -7.350 3.040 0.906 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.474 3.171 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.990 1.210 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.478 0.733 1.063 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.415 0.400 4.267 1.00 0.00 H new ATOM 576 N GLY A 40 -3.992 2.763 -0.092 1.00 0.00 N ATOM 577 CA GLY A 40 -2.704 2.851 -0.756 1.00 0.00 C ATOM 578 C GLY A 40 -2.343 4.273 -1.134 1.00 0.00 C ATOM 579 O GLY A 40 -1.317 4.796 -0.700 1.00 0.00 O ATOM 0 H GLY A 40 -4.788 2.636 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.933 2.445 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.718 2.232 -1.653 1.00 0.00 H new ATOM 583 N ALA A 41 -3.186 4.900 -1.948 1.00 0.00 N ATOM 584 CA ALA A 41 -2.950 6.270 -2.385 1.00 0.00 C ATOM 585 C ALA A 41 -2.396 7.121 -1.248 1.00 0.00 C ATOM 586 O ALA A 41 -1.597 8.030 -1.472 1.00 0.00 O ATOM 587 CB ALA A 41 -4.234 6.880 -2.926 1.00 0.00 C ATOM 0 H ALA A 41 -4.039 4.480 -2.318 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.207 6.248 -3.182 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.043 7.903 -3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.587 6.292 -3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.993 6.882 -2.144 1.00 0.00 H new ATOM 593 N ARG A 42 -2.826 6.821 -0.026 1.00 0.00 N ATOM 594 CA ARG A 42 -2.374 7.560 1.146 1.00 0.00 C ATOM 595 C ARG A 42 -0.851 7.567 1.231 1.00 0.00 C ATOM 596 O ARG A 42 -0.168 6.980 0.390 1.00 0.00 O ATOM 597 CB ARG A 42 -2.963 6.949 2.419 1.00 0.00 C ATOM 598 CG ARG A 42 -2.130 5.816 2.993 1.00 0.00 C ATOM 599 CD ARG A 42 -2.950 4.936 3.923 1.00 0.00 C ATOM 600 NE ARG A 42 -3.457 5.680 5.074 1.00 0.00 N ATOM 601 CZ ARG A 42 -3.773 5.115 6.233 1.00 0.00 C ATOM 602 NH1 ARG A 42 -3.634 3.806 6.396 1.00 0.00 N ATOM 603 NH2 ARG A 42 -4.228 5.858 7.234 1.00 0.00 N ATOM 0 H ARG A 42 -3.487 6.071 0.177 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.720 8.589 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.067 7.730 3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.965 6.579 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.727 5.212 2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.279 6.228 3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.787 4.506 3.372 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.336 4.105 4.270 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.575 6.689 4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.284 3.231 5.630 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.877 3.374 7.288 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.336 6.865 7.114 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.470 5.422 8.124 1.00 0.00 H new ATOM 617 N THR A 43 -0.323 8.236 2.251 1.00 0.00 N ATOM 618 CA THR A 43 1.119 8.321 2.445 1.00 0.00 C ATOM 619 C THR A 43 1.492 8.100 3.907 1.00 0.00 C ATOM 620 O THR A 43 0.799 8.567 4.810 1.00 0.00 O ATOM 621 CB THR A 43 1.668 9.686 1.988 1.00 0.00 C ATOM 622 OG1 THR A 43 0.852 10.741 2.510 1.00 0.00 O ATOM 623 CG2 THR A 43 1.709 9.772 0.470 1.00 0.00 C ATOM 0 H THR A 43 -0.873 8.727 2.956 1.00 0.00 H new ATOM 0 HA THR A 43 1.566 7.535 1.836 1.00 0.00 H new ATOM 0 HB THR A 43 2.684 9.791 2.369 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.208 11.606 2.217 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.100 10.745 0.171 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.354 8.986 0.078 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.702 9.648 0.071 1.00 0.00 H new ATOM 631 N GLU A 44 2.590 7.384 4.131 1.00 0.00 N ATOM 632 CA GLU A 44 3.053 7.102 5.485 1.00 0.00 C ATOM 633 C GLU A 44 4.485 7.590 5.683 1.00 0.00 C ATOM 634 O GLU A 44 5.263 7.671 4.731 1.00 0.00 O ATOM 635 CB GLU A 44 2.969 5.602 5.773 1.00 0.00 C ATOM 636 CG GLU A 44 2.850 5.272 7.252 1.00 0.00 C ATOM 637 CD GLU A 44 2.882 3.780 7.521 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.994 3.212 7.579 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.798 3.180 7.674 1.00 0.00 O ATOM 0 H GLU A 44 3.174 6.989 3.394 1.00 0.00 H new ATOM 0 HA GLU A 44 2.407 7.636 6.182 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.110 5.187 5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.856 5.113 5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.664 5.753 7.794 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.920 5.687 7.639 1.00 0.00 H new ATOM 646 N LEU A 45 4.826 7.915 6.925 1.00 0.00 N ATOM 647 CA LEU A 45 6.165 8.396 7.249 1.00 0.00 C ATOM 648 C LEU A 45 7.100 7.233 7.563 1.00 0.00 C ATOM 649 O LEU A 45 6.918 6.525 8.555 1.00 0.00 O ATOM 650 CB LEU A 45 6.109 9.355 8.439 1.00 0.00 C ATOM 651 CG LEU A 45 7.453 9.889 8.935 1.00 0.00 C ATOM 652 CD1 LEU A 45 7.986 10.955 7.990 1.00 0.00 C ATOM 653 CD2 LEU A 45 7.319 10.443 10.346 1.00 0.00 C ATOM 0 H LEU A 45 4.195 7.854 7.724 1.00 0.00 H new ATOM 0 HA LEU A 45 6.554 8.927 6.380 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.482 10.204 8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.615 8.846 9.267 1.00 0.00 H new ATOM 0 HG LEU A 45 8.164 9.063 8.956 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.943 11.323 8.359 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.121 10.526 6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.276 11.781 7.935 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.285 10.819 10.683 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.592 11.255 10.350 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.983 9.652 11.017 1.00 0.00 H new ATOM 665 N CYS A 46 8.104 7.041 6.714 1.00 0.00 N ATOM 666 CA CYS A 46 9.070 5.966 6.900 1.00 0.00 C ATOM 667 C CYS A 46 10.003 6.269 8.069 1.00 0.00 C ATOM 668 O CYS A 46 10.229 7.429 8.412 1.00 0.00 O ATOM 669 CB CYS A 46 9.886 5.757 5.623 1.00 0.00 C ATOM 670 SG CYS A 46 10.696 4.129 5.515 1.00 0.00 S ATOM 0 H CYS A 46 8.270 7.617 5.889 1.00 0.00 H new ATOM 0 HA CYS A 46 8.519 5.052 7.124 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.230 5.882 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.647 6.534 5.560 1.00 0.00 H new ATOM 0 HG CYS A 46 10.829 3.793 4.266 1.00 0.00 H new ATOM 675 N GLY A 47 10.542 5.217 8.678 1.00 0.00 N ATOM 676 CA GLY A 47 11.444 5.391 9.801 1.00 0.00 C ATOM 677 C GLY A 47 12.902 5.329 9.389 1.00 0.00 C ATOM 678 O GLY A 47 13.768 5.888 10.061 1.00 0.00 O ATOM 0 H GLY A 47 10.370 4.247 8.413 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.245 6.351 10.278 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.247 4.619 10.545 1.00 0.00 H new ATOM 682 N ASN A 48 13.174 4.645 8.283 1.00 0.00 N ATOM 683 CA ASN A 48 14.537 4.509 7.784 1.00 0.00 C ATOM 684 C ASN A 48 14.998 5.794 7.103 1.00 0.00 C ATOM 685 O ASN A 48 15.914 6.467 7.577 1.00 0.00 O ATOM 686 CB ASN A 48 14.630 3.338 6.803 1.00 0.00 C ATOM 687 CG ASN A 48 14.114 2.043 7.400 1.00 0.00 C ATOM 688 OD1 ASN A 48 14.873 1.270 7.985 1.00 0.00 O ATOM 689 ND2 ASN A 48 12.817 1.799 7.253 1.00 0.00 N ATOM 0 H ASN A 48 12.468 4.176 7.715 1.00 0.00 H new ATOM 0 HA ASN A 48 15.190 4.314 8.635 1.00 0.00 H new ATOM 0 HB2 ASN A 48 14.060 3.574 5.905 1.00 0.00 H new ATOM 0 HB3 ASN A 48 15.668 3.206 6.496 1.00 0.00 H new ATOM 0 HD21 ASN A 48 12.413 0.943 7.632 1.00 0.00 H new ATOM 0 HD22 ASN A 48 12.225 2.468 6.761 1.00 0.00 H new ATOM 696 N CYS A 49 14.356 6.131 5.990 1.00 0.00 N ATOM 697 CA CYS A 49 14.698 7.335 5.243 1.00 0.00 C ATOM 698 C CYS A 49 14.035 8.564 5.858 1.00 0.00 C ATOM 699 O CYS A 49 14.695 9.562 6.142 1.00 0.00 O ATOM 700 CB CYS A 49 14.274 7.191 3.780 1.00 0.00 C ATOM 701 SG CYS A 49 12.574 6.575 3.556 1.00 0.00 S ATOM 0 H CYS A 49 13.595 5.586 5.585 1.00 0.00 H new ATOM 0 HA CYS A 49 15.779 7.466 5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.366 8.160 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.964 6.513 3.278 1.00 0.00 H new ATOM 0 HG CYS A 49 12.345 5.615 4.402 1.00 0.00 H new ATOM 706 N GLY A 50 12.723 8.482 6.062 1.00 0.00 N ATOM 707 CA GLY A 50 11.992 9.593 6.643 1.00 0.00 C ATOM 708 C GLY A 50 11.250 10.406 5.601 1.00 0.00 C ATOM 709 O GLY A 50 11.207 11.634 5.677 1.00 0.00 O ATOM 0 H GLY A 50 12.154 7.666 5.835 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.281 9.212 7.376 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.686 10.241 7.178 1.00 0.00 H new ATOM 713 N ARG A 51 10.665 9.720 4.624 1.00 0.00 N ATOM 714 CA ARG A 51 9.924 10.387 3.560 1.00 0.00 C ATOM 715 C ARG A 51 8.515 9.814 3.437 1.00 0.00 C ATOM 716 O ARG A 51 8.235 8.719 3.924 1.00 0.00 O ATOM 717 CB ARG A 51 10.662 10.244 2.228 1.00 0.00 C ATOM 718 CG ARG A 51 12.056 10.849 2.236 1.00 0.00 C ATOM 719 CD ARG A 51 12.536 11.162 0.828 1.00 0.00 C ATOM 720 NE ARG A 51 13.993 11.237 0.750 1.00 0.00 N ATOM 721 CZ ARG A 51 14.775 10.177 0.582 1.00 0.00 C ATOM 722 NH1 ARG A 51 14.244 8.967 0.475 1.00 0.00 N ATOM 723 NH2 ARG A 51 16.092 10.326 0.521 1.00 0.00 N ATOM 0 H ARG A 51 10.690 8.703 4.547 1.00 0.00 H new ATOM 0 HA ARG A 51 9.847 11.444 3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.736 9.186 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.073 10.719 1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.054 11.762 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.751 10.158 2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 51 12.175 10.394 0.143 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.106 12.109 0.501 1.00 0.00 H new ATOM 0 HE ARG A 51 14.434 12.154 0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 51 13.232 8.848 0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.847 8.155 0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 51 16.504 11.255 0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 51 16.692 9.511 0.392 1.00 0.00 H new ATOM 737 N ASN A 52 7.632 10.562 2.784 1.00 0.00 N ATOM 738 CA ASN A 52 6.252 10.129 2.598 1.00 0.00 C ATOM 739 C ASN A 52 6.149 9.111 1.466 1.00 0.00 C ATOM 740 O ASN A 52 6.327 9.448 0.295 1.00 0.00 O ATOM 741 CB ASN A 52 5.354 11.331 2.301 1.00 0.00 C ATOM 742 CG ASN A 52 5.818 12.114 1.088 1.00 0.00 C ATOM 743 OD1 ASN A 52 5.388 11.853 -0.035 1.00 0.00 O ATOM 744 ND2 ASN A 52 6.701 13.081 1.311 1.00 0.00 N ATOM 0 H ASN A 52 7.847 11.471 2.375 1.00 0.00 H new ATOM 0 HA ASN A 52 5.919 9.654 3.521 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.333 10.987 2.139 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.334 11.990 3.169 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.050 13.642 0.534 1.00 0.00 H new ATOM 0 HD22 ASN A 52 7.030 13.262 2.259 1.00 0.00 H new ATOM 751 N VAL A 53 5.860 7.864 1.823 1.00 0.00 N ATOM 752 CA VAL A 53 5.732 6.797 0.838 1.00 0.00 C ATOM 753 C VAL A 53 4.342 6.171 0.884 1.00 0.00 C ATOM 754 O VAL A 53 3.808 5.898 1.960 1.00 0.00 O ATOM 755 CB VAL A 53 6.786 5.696 1.062 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.603 4.569 0.057 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.189 6.278 0.973 1.00 0.00 C ATOM 0 H VAL A 53 5.710 7.568 2.787 1.00 0.00 H new ATOM 0 HA VAL A 53 5.892 7.249 -0.141 1.00 0.00 H new ATOM 0 HB VAL A 53 6.650 5.284 2.062 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.356 3.801 0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.610 4.136 0.173 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.712 4.962 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.922 5.487 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.339 6.717 -0.013 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.313 7.047 1.735 1.00 0.00 H new ATOM 767 N LEU A 54 3.762 5.945 -0.289 1.00 0.00 N ATOM 768 CA LEU A 54 2.434 5.350 -0.384 1.00 0.00 C ATOM 769 C LEU A 54 2.411 3.963 0.252 1.00 0.00 C ATOM 770 O LEU A 54 3.379 3.209 0.156 1.00 0.00 O ATOM 771 CB LEU A 54 1.997 5.259 -1.847 1.00 0.00 C ATOM 772 CG LEU A 54 2.192 6.523 -2.685 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.040 6.210 -4.166 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.205 7.601 -2.262 1.00 0.00 C ATOM 0 H LEU A 54 4.191 6.165 -1.188 1.00 0.00 H new ATOM 0 HA LEU A 54 1.738 5.990 0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.547 4.445 -2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.941 4.988 -1.874 1.00 0.00 H new ATOM 0 HG LEU A 54 3.202 6.896 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.182 7.121 -4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.786 5.472 -4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.043 5.812 -4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.358 8.493 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.187 7.237 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.362 7.846 -1.211 1.00 0.00 H new ATOM 786 N VAL A 55 1.299 3.633 0.901 1.00 0.00 N ATOM 787 CA VAL A 55 1.149 2.336 1.550 1.00 0.00 C ATOM 788 C VAL A 55 1.232 1.201 0.535 1.00 0.00 C ATOM 789 O VAL A 55 1.969 0.234 0.729 1.00 0.00 O ATOM 790 CB VAL A 55 -0.191 2.238 2.304 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.481 0.796 2.691 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.177 3.136 3.532 1.00 0.00 C ATOM 0 H VAL A 55 0.489 4.246 0.991 1.00 0.00 H new ATOM 0 HA VAL A 55 1.967 2.242 2.264 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.987 2.578 1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.431 0.746 3.223 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.535 0.182 1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.316 0.425 3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.131 3.055 4.053 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.628 2.828 4.199 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.018 4.170 3.225 1.00 0.00 H new ATOM 802 N LYS A 56 0.472 1.326 -0.547 1.00 0.00 N ATOM 803 CA LYS A 56 0.460 0.311 -1.595 1.00 0.00 C ATOM 804 C LYS A 56 1.861 0.098 -2.162 1.00 0.00 C ATOM 805 O LYS A 56 2.182 -0.982 -2.658 1.00 0.00 O ATOM 806 CB LYS A 56 -0.498 0.718 -2.716 1.00 0.00 C ATOM 807 CG LYS A 56 -0.129 2.030 -3.386 1.00 0.00 C ATOM 808 CD LYS A 56 -1.215 2.493 -4.343 1.00 0.00 C ATOM 809 CE LYS A 56 -0.656 3.409 -5.421 1.00 0.00 C ATOM 810 NZ LYS A 56 0.223 2.674 -6.372 1.00 0.00 N ATOM 0 H LYS A 56 -0.144 2.120 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 56 0.118 -0.626 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.520 -0.071 -3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.506 0.798 -2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.037 2.793 -2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.809 1.911 -3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.685 1.626 -4.808 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.992 3.017 -3.787 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.478 3.870 -5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.092 4.216 -4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.282 3.200 -7.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.174 2.579 -5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.173 1.729 -6.551 1.00 0.00 H new ATOM 824 N ASP A 57 2.689 1.133 -2.083 1.00 0.00 N ATOM 825 CA ASP A 57 4.056 1.058 -2.586 1.00 0.00 C ATOM 826 C ASP A 57 5.017 0.618 -1.485 1.00 0.00 C ATOM 827 O ASP A 57 6.042 -0.009 -1.755 1.00 0.00 O ATOM 828 CB ASP A 57 4.491 2.412 -3.148 1.00 0.00 C ATOM 829 CG ASP A 57 3.929 2.673 -4.531 1.00 0.00 C ATOM 830 OD1 ASP A 57 4.407 2.039 -5.495 1.00 0.00 O ATOM 831 OD2 ASP A 57 3.010 3.510 -4.650 1.00 0.00 O ATOM 0 H ASP A 57 2.438 2.034 -1.676 1.00 0.00 H new ATOM 0 HA ASP A 57 4.082 0.317 -3.385 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.167 3.203 -2.472 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.580 2.453 -3.188 1.00 0.00 H new ATOM 836 N LEU A 58 4.679 0.951 -0.244 1.00 0.00 N ATOM 837 CA LEU A 58 5.512 0.591 0.898 1.00 0.00 C ATOM 838 C LEU A 58 5.860 -0.893 0.872 1.00 0.00 C ATOM 839 O LEU A 58 6.794 -1.335 1.541 1.00 0.00 O ATOM 840 CB LEU A 58 4.795 0.935 2.205 1.00 0.00 C ATOM 841 CG LEU A 58 5.050 2.336 2.762 1.00 0.00 C ATOM 842 CD1 LEU A 58 4.142 2.612 3.950 1.00 0.00 C ATOM 843 CD2 LEU A 58 6.511 2.496 3.156 1.00 0.00 C ATOM 0 H LEU A 58 3.834 1.469 -0.003 1.00 0.00 H new ATOM 0 HA LEU A 58 6.438 1.163 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.723 0.817 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.090 0.206 2.960 1.00 0.00 H new ATOM 0 HG LEU A 58 4.824 3.063 1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.338 3.614 4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.101 2.541 3.636 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.336 1.880 4.734 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.674 3.499 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.765 1.761 3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.143 2.343 2.281 1.00 0.00 H new ATOM 855 N LYS A 59 5.105 -1.659 0.091 1.00 0.00 N ATOM 856 CA LYS A 59 5.335 -3.094 -0.027 1.00 0.00 C ATOM 857 C LYS A 59 6.735 -3.379 -0.561 1.00 0.00 C ATOM 858 O LYS A 59 7.433 -4.265 -0.067 1.00 0.00 O ATOM 859 CB LYS A 59 4.288 -3.726 -0.947 1.00 0.00 C ATOM 860 CG LYS A 59 2.921 -3.872 -0.302 1.00 0.00 C ATOM 861 CD LYS A 59 1.873 -4.311 -1.311 1.00 0.00 C ATOM 862 CE LYS A 59 1.901 -5.816 -1.525 1.00 0.00 C ATOM 863 NZ LYS A 59 2.869 -6.207 -2.588 1.00 0.00 N ATOM 0 H LYS A 59 4.328 -1.309 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 59 5.248 -3.533 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.193 -3.118 -1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.639 -4.709 -1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.975 -4.600 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.624 -2.922 0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.884 -4.010 -0.964 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.046 -3.804 -2.260 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.168 -6.311 -0.591 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.904 -6.163 -1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.377 -6.756 -3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.281 -5.352 -3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.626 -6.786 -2.172 1.00 0.00 H new ATOM 877 N THR A 60 7.142 -2.620 -1.574 1.00 0.00 N ATOM 878 CA THR A 60 8.459 -2.790 -2.176 1.00 0.00 C ATOM 879 C THR A 60 9.308 -1.536 -2.004 1.00 0.00 C ATOM 880 O THR A 60 10.303 -1.347 -2.705 1.00 0.00 O ATOM 881 CB THR A 60 8.352 -3.123 -3.676 1.00 0.00 C ATOM 882 OG1 THR A 60 7.648 -2.081 -4.360 1.00 0.00 O ATOM 883 CG2 THR A 60 7.637 -4.449 -3.887 1.00 0.00 C ATOM 0 H THR A 60 6.578 -1.881 -1.995 1.00 0.00 H new ATOM 0 HA THR A 60 8.938 -3.622 -1.660 1.00 0.00 H new ATOM 0 HB THR A 60 9.361 -3.205 -4.080 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.586 -2.299 -5.313 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.574 -4.662 -4.954 1.00 0.00 H new ATOM 0 HG22 THR A 60 8.192 -5.245 -3.390 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.632 -4.391 -3.468 1.00 0.00 H new ATOM 891 N HIS A 61 8.910 -0.681 -1.068 1.00 0.00 N ATOM 892 CA HIS A 61 9.636 0.556 -0.803 1.00 0.00 C ATOM 893 C HIS A 61 10.990 0.265 -0.163 1.00 0.00 C ATOM 894 O HIS A 61 12.006 0.877 -0.495 1.00 0.00 O ATOM 895 CB HIS A 61 8.815 1.471 0.106 1.00 0.00 C ATOM 896 CG HIS A 61 9.611 2.585 0.712 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.486 3.365 -0.013 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.660 3.049 1.983 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.040 4.261 0.786 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.555 4.090 2.002 1.00 0.00 N ATOM 0 H HIS A 61 8.089 -0.822 -0.480 1.00 0.00 H new ATOM 0 HA HIS A 61 9.804 1.060 -1.755 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.991 1.895 -0.468 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.374 0.875 0.905 1.00 0.00 H new ATOM 0 HD1 HIS A 61 10.676 3.266 -1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.099 2.671 2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.766 5.006 0.494 1.00 0.00 H new ATOM 908 N PRO A 62 11.007 -0.691 0.778 1.00 0.00 N ATOM 909 CA PRO A 62 12.230 -1.085 1.484 1.00 0.00 C ATOM 910 C PRO A 62 13.397 -1.324 0.533 1.00 0.00 C ATOM 911 O PRO A 62 14.558 -1.156 0.907 1.00 0.00 O ATOM 912 CB PRO A 62 11.832 -2.388 2.182 1.00 0.00 C ATOM 913 CG PRO A 62 10.356 -2.288 2.358 1.00 0.00 C ATOM 914 CD PRO A 62 9.834 -1.462 1.223 1.00 0.00 C ATOM 0 HA PRO A 62 12.575 -0.308 2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.101 -3.257 1.581 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.339 -2.494 3.141 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.900 -3.278 2.356 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.112 -1.826 3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.440 -2.087 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.024 -0.807 1.545 1.00 0.00 H new ATOM 922 N GLU A 63 13.082 -1.715 -0.697 1.00 0.00 N ATOM 923 CA GLU A 63 14.107 -1.978 -1.701 1.00 0.00 C ATOM 924 C GLU A 63 14.871 -0.702 -2.045 1.00 0.00 C ATOM 925 O GLU A 63 16.093 -0.642 -1.909 1.00 0.00 O ATOM 926 CB GLU A 63 13.475 -2.564 -2.966 1.00 0.00 C ATOM 927 CG GLU A 63 13.194 -4.054 -2.871 1.00 0.00 C ATOM 928 CD GLU A 63 12.233 -4.535 -3.941 1.00 0.00 C ATOM 929 OE1 GLU A 63 12.424 -4.168 -5.119 1.00 0.00 O ATOM 930 OE2 GLU A 63 11.291 -5.280 -3.600 1.00 0.00 O ATOM 0 H GLU A 63 12.126 -1.857 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 63 14.809 -2.701 -1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 63 12.542 -2.039 -3.173 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.138 -2.381 -3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.132 -4.603 -2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.781 -4.280 -1.888 1.00 0.00 H new ATOM 937 N VAL A 64 14.141 0.315 -2.491 1.00 0.00 N ATOM 938 CA VAL A 64 14.749 1.590 -2.854 1.00 0.00 C ATOM 939 C VAL A 64 14.678 2.582 -1.698 1.00 0.00 C ATOM 940 O VAL A 64 14.869 3.784 -1.884 1.00 0.00 O ATOM 941 CB VAL A 64 14.063 2.207 -4.088 1.00 0.00 C ATOM 942 CG1 VAL A 64 14.132 1.253 -5.270 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.621 2.571 -3.769 1.00 0.00 C ATOM 0 H VAL A 64 13.128 0.281 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 64 15.793 1.387 -3.091 1.00 0.00 H new ATOM 0 HB VAL A 64 14.593 3.120 -4.358 1.00 0.00 H new ATOM 0 HG11 VAL A 64 13.642 1.706 -6.132 1.00 0.00 H new ATOM 0 HG12 VAL A 64 15.175 1.048 -5.511 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.628 0.321 -5.015 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.152 3.005 -4.652 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.076 1.674 -3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.600 3.294 -2.954 1.00 0.00 H new ATOM 953 N CYS A 65 14.403 2.070 -0.503 1.00 0.00 N ATOM 954 CA CYS A 65 14.307 2.909 0.685 1.00 0.00 C ATOM 955 C CYS A 65 15.693 3.236 1.233 1.00 0.00 C ATOM 956 O CYS A 65 16.330 2.404 1.878 1.00 0.00 O ATOM 957 CB CYS A 65 13.472 2.212 1.761 1.00 0.00 C ATOM 958 SG CYS A 65 13.693 2.899 3.434 1.00 0.00 S ATOM 0 H CYS A 65 14.243 1.077 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 65 13.818 3.841 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.419 2.279 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.730 1.153 1.777 1.00 0.00 H new ATOM 0 HG CYS A 65 13.350 4.153 3.437 1.00 0.00 H new ATOM 963 N GLY A 66 16.154 4.456 0.972 1.00 0.00 N ATOM 964 CA GLY A 66 17.461 4.872 1.446 1.00 0.00 C ATOM 965 C GLY A 66 18.573 3.973 0.945 1.00 0.00 C ATOM 966 O GLY A 66 19.380 3.475 1.730 1.00 0.00 O ATOM 0 H GLY A 66 15.646 5.163 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.652 5.895 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.464 4.876 2.536 1.00 0.00 H new