USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=14 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 -161:sc= 0.853 USER MOD Set 1.2: A 49 CYS SG : rot 168:sc= -0.56 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -3.73! C(o=-4!,f=-6.2!) USER MOD Set 1.4: A 65 CYS SG : rot 72:sc= -0.612 USER MOD Set 2.1: A 20 CYS SG : rot -165:sc= 0.114 USER MOD Set 2.2: A 21 GLN : amide:sc= 0.0115 K(o=-4.7,f=-12!) USER MOD Set 2.3: A 23 CYS SG : rot -114:sc= -1.3 USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.86 K(o=-4.7,f=-5.4) USER MOD Set 2.5: A 39 CYS SG : rot 71:sc= -1.71 USER MOD Single : A 22 HIS : no HD1:sc= -0.0507 X(o=-0.051,f=0.004) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 150:sc= 1.17 (180deg=1.06) 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 48 ASN :FLIP amide:sc= -0.396 F(o=-2.2!,f=-0.4) USER MOD Single : A 52 ASN : amide:sc= -1.31 X(o=-1.3,f=-1.7) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -159:sc= -0.289 (180deg=-0.873) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.595 -9.142 4.083 1.00 0.00 N ATOM 211 CA LEU A 17 -17.563 -8.129 4.280 1.00 0.00 C ATOM 212 C LEU A 17 -16.246 -8.563 3.646 1.00 0.00 C ATOM 213 O LEU A 17 -15.896 -9.742 3.664 1.00 0.00 O ATOM 214 CB LEU A 17 -17.361 -7.863 5.773 1.00 0.00 C ATOM 215 CG LEU A 17 -18.614 -7.487 6.564 1.00 0.00 C ATOM 216 CD1 LEU A 17 -19.285 -8.731 7.125 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.268 -6.515 7.682 1.00 0.00 C ATOM 0 HA LEU A 17 -17.893 -7.210 3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.925 -8.754 6.224 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.632 -7.060 5.883 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.313 -6.996 5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -20.175 -8.443 7.685 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.569 -9.392 6.306 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.592 -9.251 7.787 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.172 -6.259 8.234 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.549 -6.979 8.358 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.834 -5.610 7.256 1.00 0.00 H new ATOM 229 N ALA A 18 -15.518 -7.600 3.088 1.00 0.00 N ATOM 230 CA ALA A 18 -14.237 -7.882 2.453 1.00 0.00 C ATOM 231 C ALA A 18 -13.086 -7.272 3.244 1.00 0.00 C ATOM 232 O ALA A 18 -13.137 -6.106 3.636 1.00 0.00 O ATOM 233 CB ALA A 18 -14.232 -7.361 1.023 1.00 0.00 C ATOM 0 H ALA A 18 -15.794 -6.618 3.063 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.098 -8.963 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.269 -7.578 0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.025 -7.848 0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.398 -6.284 1.028 1.00 0.00 H new ATOM 239 N VAL A 19 -12.047 -8.068 3.477 1.00 0.00 N ATOM 240 CA VAL A 19 -10.882 -7.606 4.223 1.00 0.00 C ATOM 241 C VAL A 19 -9.802 -7.081 3.283 1.00 0.00 C ATOM 242 O VAL A 19 -9.530 -7.674 2.239 1.00 0.00 O ATOM 243 CB VAL A 19 -10.289 -8.732 5.091 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.101 -8.219 5.891 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.353 -9.310 6.012 1.00 0.00 C ATOM 0 H VAL A 19 -11.988 -9.036 3.160 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.220 -6.798 4.871 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.938 -9.528 4.434 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.695 -9.028 6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.332 -7.856 5.209 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.424 -7.405 6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.917 -10.104 6.618 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.736 -8.525 6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.170 -9.716 5.415 1.00 0.00 H new ATOM 255 N CYS A 20 -9.188 -5.965 3.662 1.00 0.00 N ATOM 256 CA CYS A 20 -8.137 -5.358 2.855 1.00 0.00 C ATOM 257 C CYS A 20 -6.856 -6.185 2.919 1.00 0.00 C ATOM 258 O CYS A 20 -6.680 -7.005 3.820 1.00 0.00 O ATOM 259 CB CYS A 20 -7.859 -3.931 3.330 1.00 0.00 C ATOM 260 SG CYS A 20 -6.845 -2.948 2.179 1.00 0.00 S ATOM 0 H CYS A 20 -9.401 -5.463 4.524 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.480 -5.329 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.809 -3.420 3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.356 -3.973 4.296 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.399 -1.890 2.789 1.00 0.00 H new ATOM 265 N GLN A 21 -5.966 -5.963 1.957 1.00 0.00 N ATOM 266 CA GLN A 21 -4.702 -6.688 1.905 1.00 0.00 C ATOM 267 C GLN A 21 -3.560 -5.831 2.442 1.00 0.00 C ATOM 268 O GLN A 21 -2.531 -6.351 2.876 1.00 0.00 O ATOM 269 CB GLN A 21 -4.398 -7.122 0.470 1.00 0.00 C ATOM 270 CG GLN A 21 -5.573 -7.789 -0.226 1.00 0.00 C ATOM 271 CD GLN A 21 -6.482 -6.794 -0.920 1.00 0.00 C ATOM 272 OE1 GLN A 21 -6.517 -5.615 -0.566 1.00 0.00 O ATOM 273 NE2 GLN A 21 -7.224 -7.264 -1.916 1.00 0.00 N ATOM 0 H GLN A 21 -6.097 -5.288 1.204 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.794 -7.574 2.534 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.092 -6.250 -0.107 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.553 -7.811 0.479 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.198 -8.505 -0.958 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.151 -8.354 0.506 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.164 -8.248 -2.176 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.854 -6.641 -2.421 1.00 0.00 H new ATOM 282 N HIS A 22 -3.748 -4.516 2.409 1.00 0.00 N ATOM 283 CA HIS A 22 -2.733 -3.587 2.893 1.00 0.00 C ATOM 284 C HIS A 22 -2.873 -3.364 4.396 1.00 0.00 C ATOM 285 O HIS A 22 -1.949 -3.636 5.163 1.00 0.00 O ATOM 286 CB HIS A 22 -2.841 -2.251 2.156 1.00 0.00 C ATOM 287 CG HIS A 22 -2.997 -2.396 0.674 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.935 -2.625 -0.176 1.00 0.00 N ATOM 289 CD2 HIS A 22 -4.099 -2.345 -0.110 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.377 -2.707 -1.418 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.687 -2.541 -1.405 1.00 0.00 N ATOM 0 H HIS A 22 -4.593 -4.070 2.053 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.754 -4.024 2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.692 -1.696 2.550 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.950 -1.658 2.363 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.114 -2.181 0.221 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.770 -2.880 -2.295 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.294 -2.556 -2.224 1.00 0.00 H new ATOM 299 N CYS A 23 -4.034 -2.868 4.811 1.00 0.00 N ATOM 300 CA CYS A 23 -4.295 -2.607 6.221 1.00 0.00 C ATOM 301 C CYS A 23 -4.785 -3.869 6.925 1.00 0.00 C ATOM 302 O CYS A 23 -4.514 -4.078 8.108 1.00 0.00 O ATOM 303 CB CYS A 23 -5.329 -1.490 6.372 1.00 0.00 C ATOM 304 SG CYS A 23 -7.020 -1.974 5.896 1.00 0.00 S ATOM 0 H CYS A 23 -4.810 -2.639 4.190 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.361 -2.292 6.686 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.337 -1.154 7.409 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.021 -0.639 5.764 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.387 -1.295 4.850 1.00 0.00 H new ATOM 309 N ASP A 24 -5.509 -4.706 6.190 1.00 0.00 N ATOM 310 CA ASP A 24 -6.036 -5.948 6.743 1.00 0.00 C ATOM 311 C ASP A 24 -7.112 -5.665 7.787 1.00 0.00 C ATOM 312 O ASP A 24 -7.141 -6.286 8.850 1.00 0.00 O ATOM 313 CB ASP A 24 -4.909 -6.774 7.366 1.00 0.00 C ATOM 314 CG ASP A 24 -5.245 -8.251 7.438 1.00 0.00 C ATOM 315 OD1 ASP A 24 -6.448 -8.586 7.431 1.00 0.00 O ATOM 316 OD2 ASP A 24 -4.305 -9.070 7.503 1.00 0.00 O ATOM 0 H ASP A 24 -5.744 -4.547 5.210 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.485 -6.517 5.929 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.998 -6.640 6.782 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.702 -6.402 8.369 1.00 0.00 H new ATOM 321 N LEU A 25 -7.996 -4.722 7.477 1.00 0.00 N ATOM 322 CA LEU A 25 -9.074 -4.355 8.388 1.00 0.00 C ATOM 323 C LEU A 25 -10.426 -4.800 7.840 1.00 0.00 C ATOM 324 O LEU A 25 -10.610 -4.904 6.628 1.00 0.00 O ATOM 325 CB LEU A 25 -9.078 -2.843 8.622 1.00 0.00 C ATOM 326 CG LEU A 25 -9.905 -2.350 9.809 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.076 -2.377 11.085 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.434 -0.947 9.546 1.00 0.00 C ATOM 0 H LEU A 25 -7.987 -4.198 6.602 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.903 -4.863 9.337 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.048 -2.514 8.761 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.449 -2.357 7.720 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.755 -3.020 9.937 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.681 -2.023 11.920 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.746 -3.397 11.283 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.206 -1.731 10.967 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.020 -0.613 10.402 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.597 -0.266 9.391 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.064 -0.956 8.656 1.00 0.00 H new ATOM 340 N GLU A 26 -11.368 -5.059 8.741 1.00 0.00 N ATOM 341 CA GLU A 26 -12.704 -5.491 8.346 1.00 0.00 C ATOM 342 C GLU A 26 -13.530 -4.312 7.839 1.00 0.00 C ATOM 343 O GLU A 26 -13.749 -3.338 8.560 1.00 0.00 O ATOM 344 CB GLU A 26 -13.417 -6.159 9.524 1.00 0.00 C ATOM 345 CG GLU A 26 -14.699 -6.875 9.132 1.00 0.00 C ATOM 346 CD GLU A 26 -15.377 -7.543 10.312 1.00 0.00 C ATOM 347 OE1 GLU A 26 -15.111 -7.133 11.461 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.174 -8.478 10.086 1.00 0.00 O ATOM 0 H GLU A 26 -11.231 -4.977 9.749 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.600 -6.213 7.537 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.739 -6.874 9.990 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.648 -5.403 10.274 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.386 -6.160 8.679 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.475 -7.625 8.374 1.00 0.00 H new ATOM 355 N LEU A 27 -13.985 -4.408 6.595 1.00 0.00 N ATOM 356 CA LEU A 27 -14.787 -3.349 5.990 1.00 0.00 C ATOM 357 C LEU A 27 -15.876 -3.935 5.097 1.00 0.00 C ATOM 358 O LEU A 27 -15.885 -5.133 4.816 1.00 0.00 O ATOM 359 CB LEU A 27 -13.895 -2.409 5.178 1.00 0.00 C ATOM 360 CG LEU A 27 -13.233 -1.272 5.957 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.879 -1.710 6.493 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.087 -0.038 5.078 1.00 0.00 C ATOM 0 H LEU A 27 -13.813 -5.207 5.985 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.265 -2.784 6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.112 -3.002 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.493 -1.974 4.378 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.871 -1.017 6.804 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.423 -0.888 7.045 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.010 -2.564 7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.233 -1.992 5.662 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.614 0.761 5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.471 -0.279 4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.071 0.289 4.743 1.00 0.00 H new ATOM 374 N SER A 28 -16.792 -3.080 4.653 1.00 0.00 N ATOM 375 CA SER A 28 -17.887 -3.512 3.792 1.00 0.00 C ATOM 376 C SER A 28 -17.398 -3.744 2.366 1.00 0.00 C ATOM 377 O SER A 28 -16.465 -3.087 1.903 1.00 0.00 O ATOM 378 CB SER A 28 -19.008 -2.471 3.796 1.00 0.00 C ATOM 379 OG SER A 28 -20.105 -2.901 3.008 1.00 0.00 O ATOM 0 H SER A 28 -16.798 -2.085 4.875 1.00 0.00 H new ATOM 0 HA SER A 28 -18.274 -4.453 4.182 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.339 -2.292 4.819 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.630 -1.523 3.413 1.00 0.00 H new ATOM 0 HG SER A 28 -20.809 -2.220 3.028 1.00 0.00 H new ATOM 385 N ILE A 29 -18.034 -4.684 1.674 1.00 0.00 N ATOM 386 CA ILE A 29 -17.665 -5.002 0.301 1.00 0.00 C ATOM 387 C ILE A 29 -17.984 -3.843 -0.637 1.00 0.00 C ATOM 388 O ILE A 29 -17.319 -3.654 -1.657 1.00 0.00 O ATOM 389 CB ILE A 29 -18.391 -6.266 -0.198 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.874 -6.664 -1.582 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.894 -6.034 -0.235 1.00 0.00 C ATOM 392 CD1 ILE A 29 -16.695 -7.611 -1.537 1.00 0.00 C ATOM 0 H ILE A 29 -18.807 -5.238 2.042 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.590 -5.184 0.297 1.00 0.00 H new ATOM 0 HB ILE A 29 -18.186 -7.082 0.495 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.684 -7.131 -2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -17.587 -5.764 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.393 -6.936 -0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -20.250 -5.793 0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -20.118 -5.207 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.381 -7.850 -2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -15.869 -7.139 -1.004 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -16.983 -8.527 -1.021 1.00 0.00 H new ATOM 404 N LEU A 30 -19.004 -3.068 -0.286 1.00 0.00 N ATOM 405 CA LEU A 30 -19.411 -1.925 -1.095 1.00 0.00 C ATOM 406 C LEU A 30 -18.407 -0.783 -0.967 1.00 0.00 C ATOM 407 O LEU A 30 -18.163 -0.046 -1.923 1.00 0.00 O ATOM 408 CB LEU A 30 -20.801 -1.446 -0.674 1.00 0.00 C ATOM 409 CG LEU A 30 -21.983 -2.115 -1.378 1.00 0.00 C ATOM 410 CD1 LEU A 30 -22.335 -3.428 -0.697 1.00 0.00 C ATOM 411 CD2 LEU A 30 -23.186 -1.184 -1.401 1.00 0.00 C ATOM 0 H LEU A 30 -19.565 -3.211 0.554 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.443 -2.242 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.908 -1.602 0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.861 -0.372 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.695 -2.329 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -23.178 -3.890 -1.211 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.476 -4.098 -0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -22.604 -3.238 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -24.017 -1.676 -1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -23.476 -0.938 -0.379 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -22.928 -0.269 -1.935 1.00 0.00 H new ATOM 423 N LYS A 31 -17.826 -0.643 0.220 1.00 0.00 N ATOM 424 CA LYS A 31 -16.846 0.407 0.473 1.00 0.00 C ATOM 425 C LYS A 31 -15.453 -0.033 0.035 1.00 0.00 C ATOM 426 O LYS A 31 -14.683 0.759 -0.510 1.00 0.00 O ATOM 427 CB LYS A 31 -16.834 0.774 1.959 1.00 0.00 C ATOM 428 CG LYS A 31 -18.070 1.534 2.408 1.00 0.00 C ATOM 429 CD LYS A 31 -18.298 1.392 3.903 1.00 0.00 C ATOM 430 CE LYS A 31 -19.752 1.645 4.271 1.00 0.00 C ATOM 431 NZ LYS A 31 -20.142 3.065 4.049 1.00 0.00 N ATOM 0 H LYS A 31 -18.017 -1.244 1.022 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.130 1.284 -0.109 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.744 -0.138 2.549 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -15.951 1.377 2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.962 2.588 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.942 1.164 1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.009 0.391 4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.659 2.094 4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -20.395 0.995 3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.913 1.384 5.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -21.140 3.196 4.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.546 3.684 4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -20.013 3.308 3.046 1.00 0.00 H new ATOM 445 N LEU A 32 -15.135 -1.300 0.277 1.00 0.00 N ATOM 446 CA LEU A 32 -13.834 -1.847 -0.094 1.00 0.00 C ATOM 447 C LEU A 32 -13.327 -1.216 -1.388 1.00 0.00 C ATOM 448 O LEU A 32 -12.330 -0.494 -1.390 1.00 0.00 O ATOM 449 CB LEU A 32 -13.923 -3.365 -0.254 1.00 0.00 C ATOM 450 CG LEU A 32 -12.658 -4.063 -0.756 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.722 -4.370 0.403 1.00 0.00 C ATOM 452 CD2 LEU A 32 -13.014 -5.337 -1.508 1.00 0.00 C ATOM 0 H LEU A 32 -15.760 -1.968 0.728 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.129 -1.613 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.194 -3.796 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.736 -3.590 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.144 -3.391 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.828 -4.866 0.027 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.440 -3.441 0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.227 -5.023 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.102 -5.820 -1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.551 -6.014 -0.843 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.645 -5.091 -2.362 1.00 0.00 H new ATOM 464 N LYS A 33 -14.022 -1.493 -2.486 1.00 0.00 N ATOM 465 CA LYS A 33 -13.646 -0.951 -3.786 1.00 0.00 C ATOM 466 C LYS A 33 -13.082 0.459 -3.646 1.00 0.00 C ATOM 467 O LYS A 33 -12.088 0.806 -4.282 1.00 0.00 O ATOM 468 CB LYS A 33 -14.854 -0.937 -4.725 1.00 0.00 C ATOM 469 CG LYS A 33 -16.032 -0.142 -4.189 1.00 0.00 C ATOM 470 CD LYS A 33 -17.130 -0.001 -5.230 1.00 0.00 C ATOM 471 CE LYS A 33 -17.920 1.284 -5.036 1.00 0.00 C ATOM 472 NZ LYS A 33 -19.085 1.087 -4.130 1.00 0.00 N ATOM 0 H LYS A 33 -14.849 -2.090 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.872 -1.592 -4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -14.552 -0.520 -5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.172 -1.963 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -16.431 -0.635 -3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -15.694 0.847 -3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.691 -0.012 -6.228 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -17.803 -0.856 -5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -17.266 2.054 -4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -18.269 1.645 -6.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -19.285 1.973 -3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -19.918 0.813 -4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -18.867 0.337 -3.443 1.00 0.00 H new ATOM 486 N GLU A 34 -13.723 1.267 -2.807 1.00 0.00 N ATOM 487 CA GLU A 34 -13.284 2.640 -2.583 1.00 0.00 C ATOM 488 C GLU A 34 -12.140 2.687 -1.575 1.00 0.00 C ATOM 489 O GLU A 34 -11.040 3.145 -1.888 1.00 0.00 O ATOM 490 CB GLU A 34 -14.450 3.498 -2.088 1.00 0.00 C ATOM 491 CG GLU A 34 -14.233 4.989 -2.281 1.00 0.00 C ATOM 492 CD GLU A 34 -14.525 5.443 -3.698 1.00 0.00 C ATOM 493 OE1 GLU A 34 -13.896 4.907 -4.635 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.384 6.333 -3.870 1.00 0.00 O ATOM 0 H GLU A 34 -14.547 0.995 -2.272 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.926 3.039 -3.532 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.358 3.200 -2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.614 3.297 -1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.872 5.538 -1.589 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.202 5.238 -2.029 1.00 0.00 H new ATOM 501 N HIS A 35 -12.406 2.211 -0.363 1.00 0.00 N ATOM 502 CA HIS A 35 -11.400 2.198 0.693 1.00 0.00 C ATOM 503 C HIS A 35 -10.030 1.827 0.132 1.00 0.00 C ATOM 504 O HIS A 35 -9.057 2.560 0.310 1.00 0.00 O ATOM 505 CB HIS A 35 -11.797 1.215 1.794 1.00 0.00 C ATOM 506 CG HIS A 35 -10.634 0.700 2.584 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.312 1.166 3.842 1.00 0.00 N ATOM 508 CD2 HIS A 35 -9.714 -0.249 2.291 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.244 0.528 4.286 1.00 0.00 C ATOM 510 NE2 HIS A 35 -8.862 -0.337 3.364 1.00 0.00 N ATOM 0 H HIS A 35 -13.311 1.829 -0.088 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.341 3.200 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.498 1.704 2.471 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.323 0.372 1.345 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.820 1.890 4.350 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.660 -0.829 1.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.765 0.687 5.241 1.00 0.00 H new ATOM 518 N GLU A 36 -9.962 0.685 -0.544 1.00 0.00 N ATOM 519 CA GLU A 36 -8.711 0.217 -1.128 1.00 0.00 C ATOM 520 C GLU A 36 -7.932 1.375 -1.746 1.00 0.00 C ATOM 521 O GLU A 36 -6.760 1.585 -1.434 1.00 0.00 O ATOM 522 CB GLU A 36 -8.985 -0.851 -2.189 1.00 0.00 C ATOM 523 CG GLU A 36 -9.026 -2.265 -1.634 1.00 0.00 C ATOM 524 CD GLU A 36 -9.867 -3.200 -2.480 1.00 0.00 C ATOM 525 OE1 GLU A 36 -10.839 -2.723 -3.103 1.00 0.00 O ATOM 526 OE2 GLU A 36 -9.555 -4.408 -2.519 1.00 0.00 O ATOM 0 H GLU A 36 -10.758 0.067 -0.701 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.109 -0.219 -0.331 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.936 -0.633 -2.675 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.214 -0.794 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.010 -2.655 -1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.424 -2.242 -0.620 1.00 0.00 H new ATOM 533 N ASP A 37 -8.592 2.123 -2.623 1.00 0.00 N ATOM 534 CA ASP A 37 -7.963 3.260 -3.285 1.00 0.00 C ATOM 535 C ASP A 37 -7.291 4.177 -2.268 1.00 0.00 C ATOM 536 O ASP A 37 -6.158 4.616 -2.467 1.00 0.00 O ATOM 537 CB ASP A 37 -8.999 4.045 -4.091 1.00 0.00 C ATOM 538 CG ASP A 37 -8.548 5.461 -4.391 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.356 5.648 -4.712 1.00 0.00 O ATOM 540 OD2 ASP A 37 -9.387 6.382 -4.302 1.00 0.00 O ATOM 0 H ASP A 37 -9.563 1.963 -2.892 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.200 2.878 -3.963 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.197 3.524 -5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.938 4.075 -3.538 1.00 0.00 H new ATOM 545 N TYR A 38 -7.996 4.462 -1.179 1.00 0.00 N ATOM 546 CA TYR A 38 -7.469 5.329 -0.132 1.00 0.00 C ATOM 547 C TYR A 38 -6.316 4.655 0.604 1.00 0.00 C ATOM 548 O TYR A 38 -5.216 5.203 0.693 1.00 0.00 O ATOM 549 CB TYR A 38 -8.575 5.698 0.858 1.00 0.00 C ATOM 550 CG TYR A 38 -8.211 6.846 1.773 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.153 6.738 2.668 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.923 8.038 1.741 1.00 0.00 C ATOM 553 CE1 TYR A 38 -6.817 7.784 3.505 1.00 0.00 C ATOM 554 CE2 TYR A 38 -8.593 9.090 2.574 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.540 8.957 3.455 1.00 0.00 C ATOM 556 OH TYR A 38 -7.208 10.002 4.287 1.00 0.00 O ATOM 0 H TYR A 38 -8.934 4.105 -0.998 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.094 6.238 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.476 5.959 0.303 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.815 4.824 1.463 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.584 5.821 2.710 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.749 8.145 1.053 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.992 7.684 4.195 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.156 10.011 2.535 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.815 10.755 4.125 1.00 0.00 H new ATOM 566 N CYS A 39 -6.574 3.463 1.130 1.00 0.00 N ATOM 567 CA CYS A 39 -5.559 2.712 1.859 1.00 0.00 C ATOM 568 C CYS A 39 -4.188 2.879 1.211 1.00 0.00 C ATOM 569 O CYS A 39 -3.200 3.160 1.887 1.00 0.00 O ATOM 570 CB CYS A 39 -5.933 1.229 1.913 1.00 0.00 C ATOM 571 SG CYS A 39 -5.274 0.349 3.366 1.00 0.00 S ATOM 0 H CYS A 39 -7.478 2.996 1.065 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.511 3.105 2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.019 1.139 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.569 0.740 1.009 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.903 0.742 4.434 1.00 0.00 H new ATOM 576 N GLY A 40 -4.137 2.704 -0.106 1.00 0.00 N ATOM 577 CA GLY A 40 -2.884 2.839 -0.825 1.00 0.00 C ATOM 578 C GLY A 40 -2.403 4.275 -0.886 1.00 0.00 C ATOM 579 O GLY A 40 -1.201 4.537 -0.845 1.00 0.00 O ATOM 0 H GLY A 40 -4.942 2.471 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.124 2.225 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.007 2.457 -1.838 1.00 0.00 H new ATOM 583 N ALA A 41 -3.344 5.209 -0.987 1.00 0.00 N ATOM 584 CA ALA A 41 -3.009 6.626 -1.054 1.00 0.00 C ATOM 585 C ALA A 41 -1.945 6.988 -0.024 1.00 0.00 C ATOM 586 O ALA A 41 -1.019 7.746 -0.315 1.00 0.00 O ATOM 587 CB ALA A 41 -4.256 7.473 -0.847 1.00 0.00 C ATOM 0 H ALA A 41 -4.344 5.009 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.603 6.832 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.991 8.529 -0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.985 7.243 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.686 7.255 0.131 1.00 0.00 H new ATOM 593 N ARG A 42 -2.083 6.443 1.180 1.00 0.00 N ATOM 594 CA ARG A 42 -1.133 6.711 2.253 1.00 0.00 C ATOM 595 C ARG A 42 0.297 6.446 1.793 1.00 0.00 C ATOM 596 O ARG A 42 0.526 5.718 0.826 1.00 0.00 O ATOM 597 CB ARG A 42 -1.455 5.847 3.475 1.00 0.00 C ATOM 598 CG ARG A 42 -2.898 5.961 3.938 1.00 0.00 C ATOM 599 CD ARG A 42 -3.385 4.666 4.569 1.00 0.00 C ATOM 600 NE ARG A 42 -4.381 4.905 5.610 1.00 0.00 N ATOM 601 CZ ARG A 42 -4.754 3.987 6.495 1.00 0.00 C ATOM 602 NH1 ARG A 42 -4.215 2.776 6.465 1.00 0.00 N ATOM 603 NH2 ARG A 42 -5.666 4.280 7.412 1.00 0.00 N ATOM 0 H ARG A 42 -2.843 5.813 1.437 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.219 7.763 2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.239 4.805 3.240 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.796 6.132 4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.987 6.774 4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.534 6.216 3.090 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.813 4.026 3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.537 4.129 4.995 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.814 5.827 5.660 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.513 2.548 5.762 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.503 2.073 7.145 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.082 5.211 7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.952 3.574 8.091 1.00 0.00 H new ATOM 617 N THR A 43 1.258 7.043 2.491 1.00 0.00 N ATOM 618 CA THR A 43 2.666 6.874 2.153 1.00 0.00 C ATOM 619 C THR A 43 3.412 6.139 3.261 1.00 0.00 C ATOM 620 O THR A 43 2.927 6.039 4.387 1.00 0.00 O ATOM 621 CB THR A 43 3.350 8.230 1.901 1.00 0.00 C ATOM 622 OG1 THR A 43 3.080 9.125 2.986 1.00 0.00 O ATOM 623 CG2 THR A 43 2.866 8.846 0.597 1.00 0.00 C ATOM 0 H THR A 43 1.087 7.648 3.294 1.00 0.00 H new ATOM 0 HA THR A 43 2.703 6.282 1.239 1.00 0.00 H new ATOM 0 HB THR A 43 4.424 8.062 1.829 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.520 9.984 2.818 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.363 9.803 0.440 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.100 8.176 -0.231 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.788 9.001 0.646 1.00 0.00 H new ATOM 631 N GLU A 44 4.595 5.628 2.933 1.00 0.00 N ATOM 632 CA GLU A 44 5.408 4.902 3.902 1.00 0.00 C ATOM 633 C GLU A 44 6.894 5.146 3.657 1.00 0.00 C ATOM 634 O GLU A 44 7.416 4.843 2.583 1.00 0.00 O ATOM 635 CB GLU A 44 5.108 3.403 3.832 1.00 0.00 C ATOM 636 CG GLU A 44 3.954 2.971 4.721 1.00 0.00 C ATOM 637 CD GLU A 44 4.403 2.609 6.124 1.00 0.00 C ATOM 638 OE1 GLU A 44 5.540 2.117 6.275 1.00 0.00 O ATOM 639 OE2 GLU A 44 3.615 2.819 7.070 1.00 0.00 O ATOM 0 H GLU A 44 5.011 5.703 2.005 1.00 0.00 H new ATOM 0 HA GLU A 44 5.156 5.270 4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.881 3.134 2.800 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.002 2.848 4.117 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.220 3.775 4.774 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.454 2.113 4.271 1.00 0.00 H new ATOM 646 N LEU A 45 7.570 5.697 4.659 1.00 0.00 N ATOM 647 CA LEU A 45 8.997 5.983 4.554 1.00 0.00 C ATOM 648 C LEU A 45 9.808 4.693 4.493 1.00 0.00 C ATOM 649 O LEU A 45 9.514 3.728 5.200 1.00 0.00 O ATOM 650 CB LEU A 45 9.455 6.832 5.740 1.00 0.00 C ATOM 651 CG LEU A 45 10.642 7.761 5.482 1.00 0.00 C ATOM 652 CD1 LEU A 45 11.939 6.967 5.426 1.00 0.00 C ATOM 653 CD2 LEU A 45 10.437 8.543 4.193 1.00 0.00 C ATOM 0 H LEU A 45 7.153 5.955 5.554 1.00 0.00 H new ATOM 0 HA LEU A 45 9.164 6.539 3.631 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.612 7.437 6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.714 6.164 6.561 1.00 0.00 H new ATOM 0 HG LEU A 45 10.710 8.470 6.307 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.773 7.645 5.242 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.092 6.453 6.375 1.00 0.00 H new ATOM 0 HD13 LEU A 45 11.882 6.234 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.291 9.199 4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 45 10.343 7.849 3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.530 9.142 4.271 1.00 0.00 H new ATOM 665 N CYS A 46 10.831 4.683 3.646 1.00 0.00 N ATOM 666 CA CYS A 46 11.687 3.513 3.493 1.00 0.00 C ATOM 667 C CYS A 46 13.020 3.716 4.209 1.00 0.00 C ATOM 668 O CYS A 46 13.562 4.820 4.231 1.00 0.00 O ATOM 669 CB CYS A 46 11.932 3.223 2.011 1.00 0.00 C ATOM 670 SG CYS A 46 12.883 1.702 1.697 1.00 0.00 S ATOM 0 H CYS A 46 11.088 5.473 3.054 1.00 0.00 H new ATOM 0 HA CYS A 46 11.178 2.661 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.971 3.149 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 46 12.462 4.067 1.570 1.00 0.00 H new ATOM 0 HG CYS A 46 13.378 1.740 0.495 1.00 0.00 H new ATOM 675 N GLY A 47 13.541 2.642 4.794 1.00 0.00 N ATOM 676 CA GLY A 47 14.805 2.723 5.503 1.00 0.00 C ATOM 677 C GLY A 47 15.998 2.620 4.573 1.00 0.00 C ATOM 678 O GLY A 47 17.097 3.056 4.914 1.00 0.00 O ATOM 0 H GLY A 47 13.111 1.717 4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 47 14.853 3.666 6.048 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.855 1.924 6.243 1.00 0.00 H new ATOM 682 N ASN A 48 15.782 2.040 3.397 1.00 0.00 N ATOM 683 CA ASN A 48 16.850 1.880 2.417 1.00 0.00 C ATOM 684 C ASN A 48 17.156 3.204 1.724 1.00 0.00 C ATOM 685 O ASN A 48 18.225 3.785 1.916 1.00 0.00 O ATOM 686 CB ASN A 48 16.462 0.826 1.378 1.00 0.00 C ATOM 687 CG ASN A 48 17.629 0.425 0.497 1.00 0.00 C ATOM 688 OD1 ASN A 48 18.141 1.376 -0.276 1.00 0.00 O flip ATOM 689 ND2 ASN A 48 18.066 -0.726 0.511 1.00 0.00 N flip ATOM 0 H ASN A 48 14.878 1.673 3.100 1.00 0.00 H new ATOM 0 HA ASN A 48 17.746 1.551 2.943 1.00 0.00 H new ATOM 0 HB2 ASN A 48 16.075 -0.057 1.887 1.00 0.00 H new ATOM 0 HB3 ASN A 48 15.656 1.214 0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 48 17.642 -1.425 1.121 1.00 0.00 H new ATOM 0 HD22 ASN A 48 18.852 -0.980 -0.087 1.00 0.00 H new ATOM 696 N CYS A 49 16.211 3.677 0.919 1.00 0.00 N ATOM 697 CA CYS A 49 16.378 4.933 0.197 1.00 0.00 C ATOM 698 C CYS A 49 16.107 6.125 1.110 1.00 0.00 C ATOM 699 O CYS A 49 16.949 7.009 1.261 1.00 0.00 O ATOM 700 CB CYS A 49 15.442 4.979 -1.012 1.00 0.00 C ATOM 701 SG CYS A 49 13.748 4.408 -0.663 1.00 0.00 S ATOM 0 H CYS A 49 15.321 3.209 0.750 1.00 0.00 H new ATOM 0 HA CYS A 49 17.410 4.990 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.399 6.002 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.864 4.366 -1.808 1.00 0.00 H new ATOM 0 HG CYS A 49 12.972 4.718 -1.658 1.00 0.00 H new ATOM 706 N GLY A 50 14.924 6.142 1.717 1.00 0.00 N ATOM 707 CA GLY A 50 14.562 7.229 2.607 1.00 0.00 C ATOM 708 C GLY A 50 13.552 8.174 1.987 1.00 0.00 C ATOM 709 O GLY A 50 13.645 9.390 2.154 1.00 0.00 O ATOM 0 H GLY A 50 14.210 5.422 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 50 14.152 6.818 3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.458 7.787 2.878 1.00 0.00 H new ATOM 713 N ARG A 51 12.584 7.615 1.267 1.00 0.00 N ATOM 714 CA ARG A 51 11.555 8.417 0.618 1.00 0.00 C ATOM 715 C ARG A 51 10.161 7.918 0.990 1.00 0.00 C ATOM 716 O ARG A 51 10.003 6.805 1.490 1.00 0.00 O ATOM 717 CB ARG A 51 11.732 8.379 -0.901 1.00 0.00 C ATOM 718 CG ARG A 51 11.132 7.144 -1.554 1.00 0.00 C ATOM 719 CD ARG A 51 11.569 7.014 -3.005 1.00 0.00 C ATOM 720 NE ARG A 51 13.006 6.785 -3.126 1.00 0.00 N ATOM 721 CZ ARG A 51 13.594 6.377 -4.245 1.00 0.00 C ATOM 722 NH1 ARG A 51 12.871 6.155 -5.334 1.00 0.00 N ATOM 723 NH2 ARG A 51 14.907 6.191 -4.277 1.00 0.00 N ATOM 0 H ARG A 51 12.492 6.610 1.119 1.00 0.00 H new ATOM 0 HA ARG A 51 11.659 9.445 0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.273 9.268 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 51 12.796 8.423 -1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.434 6.255 -1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.044 7.196 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.030 6.190 -3.473 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.300 7.920 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 51 13.591 6.947 -2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.861 6.298 -5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 51 13.325 5.842 -6.192 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.467 6.361 -3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.357 5.878 -5.137 1.00 0.00 H new ATOM 737 N ASN A 52 9.155 8.751 0.744 1.00 0.00 N ATOM 738 CA ASN A 52 7.775 8.395 1.055 1.00 0.00 C ATOM 739 C ASN A 52 7.107 7.715 -0.137 1.00 0.00 C ATOM 740 O ASN A 52 6.791 8.360 -1.136 1.00 0.00 O ATOM 741 CB ASN A 52 6.983 9.641 1.455 1.00 0.00 C ATOM 742 CG ASN A 52 6.919 10.668 0.341 1.00 0.00 C ATOM 743 OD1 ASN A 52 5.980 10.679 -0.455 1.00 0.00 O ATOM 744 ND2 ASN A 52 7.921 11.538 0.280 1.00 0.00 N ATOM 0 H ASN A 52 9.269 9.676 0.331 1.00 0.00 H new ATOM 0 HA ASN A 52 7.786 7.696 1.891 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.971 9.350 1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 52 7.441 10.092 2.335 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.933 12.252 -0.448 1.00 0.00 H new ATOM 0 HD22 ASN A 52 8.679 11.492 0.961 1.00 0.00 H new ATOM 751 N VAL A 53 6.895 6.408 -0.022 1.00 0.00 N ATOM 752 CA VAL A 53 6.263 5.640 -1.089 1.00 0.00 C ATOM 753 C VAL A 53 4.861 5.195 -0.689 1.00 0.00 C ATOM 754 O VAL A 53 4.619 4.824 0.461 1.00 0.00 O ATOM 755 CB VAL A 53 7.098 4.398 -1.457 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.427 3.616 -2.576 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.510 4.804 -1.851 1.00 0.00 C ATOM 0 H VAL A 53 7.151 5.859 0.798 1.00 0.00 H new ATOM 0 HA VAL A 53 6.199 6.297 -1.957 1.00 0.00 H new ATOM 0 HB VAL A 53 7.161 3.751 -0.582 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.031 2.743 -2.822 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.438 3.293 -2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.331 4.251 -3.457 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.086 3.915 -2.108 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.470 5.471 -2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.987 5.317 -1.016 1.00 0.00 H new ATOM 767 N LEU A 54 3.939 5.234 -1.644 1.00 0.00 N ATOM 768 CA LEU A 54 2.559 4.834 -1.393 1.00 0.00 C ATOM 769 C LEU A 54 2.488 3.384 -0.926 1.00 0.00 C ATOM 770 O LEU A 54 3.224 2.527 -1.415 1.00 0.00 O ATOM 771 CB LEU A 54 1.716 5.017 -2.656 1.00 0.00 C ATOM 772 CG LEU A 54 1.702 6.423 -3.257 1.00 0.00 C ATOM 773 CD1 LEU A 54 1.119 6.398 -4.661 1.00 0.00 C ATOM 774 CD2 LEU A 54 0.915 7.375 -2.368 1.00 0.00 C ATOM 0 H LEU A 54 4.122 5.539 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 54 2.161 5.470 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.079 4.323 -3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.689 4.731 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 54 2.730 6.781 -3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.117 7.407 -5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.724 5.749 -5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.097 6.020 -4.624 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.916 8.371 -2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.111 7.020 -2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.376 7.417 -1.381 1.00 0.00 H new ATOM 786 N VAL A 55 1.596 3.116 0.023 1.00 0.00 N ATOM 787 CA VAL A 55 1.427 1.769 0.554 1.00 0.00 C ATOM 788 C VAL A 55 1.214 0.759 -0.568 1.00 0.00 C ATOM 789 O VAL A 55 1.712 -0.365 -0.509 1.00 0.00 O ATOM 790 CB VAL A 55 0.237 1.696 1.529 1.00 0.00 C ATOM 791 CG1 VAL A 55 0.072 0.282 2.065 1.00 0.00 C ATOM 792 CG2 VAL A 55 0.419 2.689 2.667 1.00 0.00 C ATOM 0 H VAL A 55 0.980 3.814 0.439 1.00 0.00 H new ATOM 0 HA VAL A 55 2.343 1.523 1.091 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.671 1.962 0.988 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.773 0.250 2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.108 -0.403 1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.979 -0.016 2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.431 2.624 3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.336 2.457 3.209 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.483 3.699 2.262 1.00 0.00 H new ATOM 802 N LYS A 56 0.469 1.166 -1.590 1.00 0.00 N ATOM 803 CA LYS A 56 0.190 0.299 -2.728 1.00 0.00 C ATOM 804 C LYS A 56 1.445 0.081 -3.567 1.00 0.00 C ATOM 805 O LYS A 56 1.694 -1.022 -4.054 1.00 0.00 O ATOM 806 CB LYS A 56 -0.918 0.901 -3.595 1.00 0.00 C ATOM 807 CG LYS A 56 -0.590 2.286 -4.125 1.00 0.00 C ATOM 808 CD LYS A 56 -1.519 2.682 -5.261 1.00 0.00 C ATOM 809 CE LYS A 56 -1.118 4.017 -5.869 1.00 0.00 C ATOM 810 NZ LYS A 56 -1.871 4.306 -7.120 1.00 0.00 N ATOM 0 H LYS A 56 0.047 2.092 -1.653 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.141 -0.666 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.112 0.236 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.837 0.953 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.670 3.014 -3.318 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.443 2.308 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.503 1.911 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.543 2.742 -4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.296 4.813 -5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.049 4.013 -6.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.569 5.224 -7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.682 3.560 -7.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.890 4.336 -6.913 1.00 0.00 H new ATOM 824 N ASP A 57 2.233 1.138 -3.730 1.00 0.00 N ATOM 825 CA ASP A 57 3.464 1.062 -4.508 1.00 0.00 C ATOM 826 C ASP A 57 4.506 0.206 -3.794 1.00 0.00 C ATOM 827 O ASP A 57 5.314 -0.468 -4.433 1.00 0.00 O ATOM 828 CB ASP A 57 4.022 2.464 -4.758 1.00 0.00 C ATOM 829 CG ASP A 57 4.897 2.526 -5.995 1.00 0.00 C ATOM 830 OD1 ASP A 57 4.362 2.345 -7.108 1.00 0.00 O ATOM 831 OD2 ASP A 57 6.116 2.756 -5.849 1.00 0.00 O ATOM 0 H ASP A 57 2.041 2.058 -3.334 1.00 0.00 H new ATOM 0 HA ASP A 57 3.231 0.596 -5.466 1.00 0.00 H new ATOM 0 HB2 ASP A 57 3.196 3.167 -4.865 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.601 2.782 -3.891 1.00 0.00 H new ATOM 836 N LEU A 58 4.481 0.239 -2.466 1.00 0.00 N ATOM 837 CA LEU A 58 5.424 -0.533 -1.664 1.00 0.00 C ATOM 838 C LEU A 58 5.582 -1.946 -2.218 1.00 0.00 C ATOM 839 O LEU A 58 6.598 -2.603 -1.994 1.00 0.00 O ATOM 840 CB LEU A 58 4.957 -0.593 -0.209 1.00 0.00 C ATOM 841 CG LEU A 58 5.440 0.540 0.698 1.00 0.00 C ATOM 842 CD1 LEU A 58 4.756 0.466 2.054 1.00 0.00 C ATOM 843 CD2 LEU A 58 6.952 0.488 0.857 1.00 0.00 C ATOM 0 H LEU A 58 3.818 0.792 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 58 6.393 -0.035 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.867 -0.601 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.287 -1.540 0.219 1.00 0.00 H new ATOM 0 HG LEU A 58 5.177 1.490 0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.112 1.280 2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.677 0.554 1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.988 -0.488 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.278 1.301 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 58 7.239 -0.466 1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.424 0.591 -0.120 1.00 0.00 H new ATOM 855 N LYS A 59 4.569 -2.406 -2.945 1.00 0.00 N ATOM 856 CA LYS A 59 4.595 -3.739 -3.536 1.00 0.00 C ATOM 857 C LYS A 59 5.679 -3.840 -4.604 1.00 0.00 C ATOM 858 O LYS A 59 6.442 -4.807 -4.641 1.00 0.00 O ATOM 859 CB LYS A 59 3.232 -4.077 -4.144 1.00 0.00 C ATOM 860 CG LYS A 59 2.196 -4.502 -3.117 1.00 0.00 C ATOM 861 CD LYS A 59 1.182 -5.463 -3.713 1.00 0.00 C ATOM 862 CE LYS A 59 1.627 -6.909 -3.560 1.00 0.00 C ATOM 863 NZ LYS A 59 2.620 -7.297 -4.599 1.00 0.00 N ATOM 0 H LYS A 59 3.720 -1.875 -3.139 1.00 0.00 H new ATOM 0 HA LYS A 59 4.821 -4.455 -2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.859 -3.207 -4.685 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.357 -4.877 -4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.694 -4.976 -2.271 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.682 -3.622 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.217 -5.325 -3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.040 -5.235 -4.769 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.062 -7.052 -2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.759 -7.565 -3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.634 -8.332 -4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.357 -6.867 -5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.564 -6.963 -4.319 1.00 0.00 H new ATOM 877 N THR A 60 5.744 -2.836 -5.472 1.00 0.00 N ATOM 878 CA THR A 60 6.734 -2.812 -6.541 1.00 0.00 C ATOM 879 C THR A 60 7.782 -1.732 -6.295 1.00 0.00 C ATOM 880 O THR A 60 8.508 -1.338 -7.208 1.00 0.00 O ATOM 881 CB THR A 60 6.076 -2.569 -7.912 1.00 0.00 C ATOM 882 OG1 THR A 60 5.419 -1.296 -7.922 1.00 0.00 O ATOM 883 CG2 THR A 60 5.071 -3.666 -8.232 1.00 0.00 C ATOM 0 H THR A 60 5.122 -2.028 -5.456 1.00 0.00 H new ATOM 0 HA THR A 60 7.216 -3.789 -6.546 1.00 0.00 H new ATOM 0 HB THR A 60 6.857 -2.580 -8.672 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.005 -1.149 -8.798 1.00 0.00 H new ATOM 0 HG21 THR A 60 4.619 -3.473 -9.205 1.00 0.00 H new ATOM 0 HG22 THR A 60 5.579 -4.630 -8.253 1.00 0.00 H new ATOM 0 HG23 THR A 60 4.294 -3.682 -7.468 1.00 0.00 H new ATOM 891 N HIS A 61 7.856 -1.257 -5.056 1.00 0.00 N ATOM 892 CA HIS A 61 8.818 -0.223 -4.690 1.00 0.00 C ATOM 893 C HIS A 61 10.228 -0.799 -4.604 1.00 0.00 C ATOM 894 O HIS A 61 11.197 -0.202 -5.074 1.00 0.00 O ATOM 895 CB HIS A 61 8.431 0.411 -3.353 1.00 0.00 C ATOM 896 CG HIS A 61 9.562 1.128 -2.682 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.269 2.149 -3.282 1.00 0.00 N ATOM 898 CD2 HIS A 61 10.107 0.967 -1.453 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.200 2.583 -2.452 1.00 0.00 C ATOM 900 NE2 HIS A 61 11.123 1.883 -1.335 1.00 0.00 N ATOM 0 H HIS A 61 7.262 -1.571 -4.289 1.00 0.00 H new ATOM 0 HA HIS A 61 8.804 0.543 -5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.612 1.112 -3.516 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.057 -0.366 -2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.800 0.251 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.905 3.376 -2.653 1.00 0.00 H new ATOM 0 HE2 HIS A 61 11.721 2.003 -0.517 1.00 0.00 H new ATOM 908 N PRO A 62 10.348 -1.985 -3.990 1.00 0.00 N ATOM 909 CA PRO A 62 11.636 -2.666 -3.829 1.00 0.00 C ATOM 910 C PRO A 62 12.434 -2.713 -5.127 1.00 0.00 C ATOM 911 O PRO A 62 13.651 -2.889 -5.112 1.00 0.00 O ATOM 912 CB PRO A 62 11.238 -4.079 -3.394 1.00 0.00 C ATOM 913 CG PRO A 62 9.909 -3.914 -2.741 1.00 0.00 C ATOM 914 CD PRO A 62 9.235 -2.753 -3.406 1.00 0.00 C ATOM 0 HA PRO A 62 12.282 -2.152 -3.117 1.00 0.00 H new ATOM 0 HB2 PRO A 62 11.179 -4.754 -4.248 1.00 0.00 H new ATOM 0 HB3 PRO A 62 11.968 -4.501 -2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.312 -4.820 -2.848 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.024 -3.733 -1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.533 -3.083 -4.171 1.00 0.00 H new ATOM 0 HD3 PRO A 62 8.669 -2.156 -2.691 1.00 0.00 H new ATOM 922 N GLU A 63 11.739 -2.555 -6.249 1.00 0.00 N ATOM 923 CA GLU A 63 12.384 -2.581 -7.557 1.00 0.00 C ATOM 924 C GLU A 63 13.115 -1.269 -7.829 1.00 0.00 C ATOM 925 O GLU A 63 14.306 -1.262 -8.139 1.00 0.00 O ATOM 926 CB GLU A 63 11.350 -2.838 -8.655 1.00 0.00 C ATOM 927 CG GLU A 63 11.677 -2.152 -9.971 1.00 0.00 C ATOM 928 CD GLU A 63 12.913 -2.725 -10.637 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.060 -3.965 -10.650 1.00 0.00 O ATOM 930 OE2 GLU A 63 13.733 -1.932 -11.146 1.00 0.00 O ATOM 0 H GLU A 63 10.730 -2.408 -6.279 1.00 0.00 H new ATOM 0 HA GLU A 63 13.114 -3.391 -7.558 1.00 0.00 H new ATOM 0 HB2 GLU A 63 11.271 -3.912 -8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.374 -2.497 -8.310 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.827 -2.248 -10.647 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.825 -1.087 -9.794 1.00 0.00 H new ATOM 937 N VAL A 64 12.392 -0.160 -7.710 1.00 0.00 N ATOM 938 CA VAL A 64 12.970 1.158 -7.942 1.00 0.00 C ATOM 939 C VAL A 64 13.879 1.570 -6.790 1.00 0.00 C ATOM 940 O VAL A 64 14.862 2.285 -6.985 1.00 0.00 O ATOM 941 CB VAL A 64 11.876 2.227 -8.126 1.00 0.00 C ATOM 942 CG1 VAL A 64 10.962 1.862 -9.286 1.00 0.00 C ATOM 943 CG2 VAL A 64 11.078 2.399 -6.842 1.00 0.00 C ATOM 0 H VAL A 64 11.405 -0.148 -7.454 1.00 0.00 H new ATOM 0 HA VAL A 64 13.557 1.089 -8.858 1.00 0.00 H new ATOM 0 HB VAL A 64 12.357 3.177 -8.358 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.196 2.629 -9.401 1.00 0.00 H new ATOM 0 HG12 VAL A 64 11.547 1.794 -10.203 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.487 0.901 -9.087 1.00 0.00 H new ATOM 0 HG21 VAL A 64 10.310 3.158 -6.990 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.607 1.453 -6.577 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.745 2.710 -6.038 1.00 0.00 H new ATOM 953 N CYS A 65 13.543 1.115 -5.587 1.00 0.00 N ATOM 954 CA CYS A 65 14.329 1.435 -4.401 1.00 0.00 C ATOM 955 C CYS A 65 15.802 1.102 -4.618 1.00 0.00 C ATOM 956 O CYS A 65 16.138 0.166 -5.342 1.00 0.00 O ATOM 957 CB CYS A 65 13.794 0.670 -3.189 1.00 0.00 C ATOM 958 SG CYS A 65 14.684 1.021 -1.638 1.00 0.00 S ATOM 0 H CYS A 65 12.732 0.523 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 65 14.241 2.505 -4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.740 0.914 -3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.850 -0.399 -3.394 1.00 0.00 H new ATOM 0 HG CYS A 65 14.394 2.222 -1.234 1.00 0.00 H new ATOM 963 N GLY A 66 16.678 1.875 -3.983 1.00 0.00 N ATOM 964 CA GLY A 66 18.104 1.647 -4.119 1.00 0.00 C ATOM 965 C GLY A 66 18.526 1.455 -5.562 1.00 0.00 C ATOM 966 O GLY A 66 19.153 0.452 -5.905 1.00 0.00 O ATOM 0 H GLY A 66 16.425 2.655 -3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 66 18.646 2.492 -3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.385 0.766 -3.541 1.00 0.00 H new