USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=12 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 -162:sc= 0.229 USER MOD Set 1.2: A 48 ASN : amide:sc= -0.526 K(o=-4.2,f=-6.5!) USER MOD Set 1.3: A 49 CYS SG : rot 177:sc= -0.699 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -3.52! K(o=-4.2!,f=-5.5) USER MOD Set 1.5: A 65 CYS SG : rot 62:sc= 0.314 USER MOD Set 2.1: A 22 HIS : no HD1:sc=-0.00983 X(o=-0.0098,f=0) USER MOD Set 2.2: A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 20 CYS SG : rot -172:sc= 0.36 USER MOD Set 3.2: A 23 CYS SG : rot -124:sc= -1.98 USER MOD Set 3.3: A 35 HIS : no HE2:sc= 0.0732 X(o=-2.2,f=-2.5) USER MOD Set 3.4: A 39 CYS SG : rot 90:sc= -0.648 USER MOD Single : A 21 GLN : amide:sc= -0.0816 X(o=-0.082,f=-0.049) 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+ 164:sc= -0.1 (180deg=-0.495) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -160:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.0581 K(o=-0.058,f=-2.1) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.566 -9.624 4.051 1.00 0.00 N ATOM 211 CA LEU A 17 -17.640 -8.499 4.123 1.00 0.00 C ATOM 212 C LEU A 17 -16.287 -8.868 3.523 1.00 0.00 C ATOM 213 O LEU A 17 -15.960 -10.046 3.382 1.00 0.00 O ATOM 214 CB LEU A 17 -17.461 -8.052 5.575 1.00 0.00 C ATOM 215 CG LEU A 17 -18.742 -7.692 6.329 1.00 0.00 C ATOM 216 CD1 LEU A 17 -19.312 -8.916 7.029 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.476 -6.578 7.331 1.00 0.00 C ATOM 0 HA LEU A 17 -18.061 -7.676 3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.954 -8.849 6.120 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.799 -7.186 5.589 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.477 -7.337 5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -20.223 -8.640 7.560 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.541 -9.684 6.290 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.581 -9.302 7.739 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.399 -6.335 7.858 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.724 -6.906 8.048 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -18.115 -5.694 6.805 1.00 0.00 H new ATOM 229 N ALA A 18 -15.504 -7.853 3.173 1.00 0.00 N ATOM 230 CA ALA A 18 -14.185 -8.071 2.592 1.00 0.00 C ATOM 231 C ALA A 18 -13.101 -7.393 3.423 1.00 0.00 C ATOM 232 O ALA A 18 -13.319 -6.325 3.995 1.00 0.00 O ATOM 233 CB ALA A 18 -14.149 -7.562 1.158 1.00 0.00 C ATOM 0 H ALA A 18 -15.760 -6.872 3.282 1.00 0.00 H new ATOM 0 HA ALA A 18 -13.988 -9.143 2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.158 -7.731 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.892 -8.095 0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.371 -6.495 1.145 1.00 0.00 H new ATOM 239 N VAL A 19 -11.931 -8.020 3.485 1.00 0.00 N ATOM 240 CA VAL A 19 -10.812 -7.477 4.246 1.00 0.00 C ATOM 241 C VAL A 19 -9.732 -6.928 3.320 1.00 0.00 C ATOM 242 O VAL A 19 -9.388 -7.548 2.313 1.00 0.00 O ATOM 243 CB VAL A 19 -10.189 -8.544 5.167 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.061 -7.944 5.993 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.251 -9.158 6.066 1.00 0.00 C ATOM 0 H VAL A 19 -11.733 -8.905 3.017 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.209 -6.666 4.857 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.770 -9.336 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.633 -8.712 6.637 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.289 -7.557 5.328 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.451 -7.132 6.607 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.793 -9.909 6.709 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.701 -8.379 6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.021 -9.626 5.452 1.00 0.00 H new ATOM 255 N CYS A 20 -9.201 -5.761 3.667 1.00 0.00 N ATOM 256 CA CYS A 20 -8.160 -5.126 2.868 1.00 0.00 C ATOM 257 C CYS A 20 -6.891 -5.975 2.854 1.00 0.00 C ATOM 258 O CYS A 20 -6.706 -6.844 3.705 1.00 0.00 O ATOM 259 CB CYS A 20 -7.848 -3.731 3.413 1.00 0.00 C ATOM 260 SG CYS A 20 -6.812 -2.716 2.311 1.00 0.00 S ATOM 0 H CYS A 20 -9.475 -5.235 4.497 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.527 -5.035 1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.786 -3.207 3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.345 -3.833 4.375 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.470 -1.621 2.923 1.00 0.00 H new ATOM 265 N GLN A 21 -6.022 -5.714 1.882 1.00 0.00 N ATOM 266 CA GLN A 21 -4.772 -6.454 1.758 1.00 0.00 C ATOM 267 C GLN A 21 -3.608 -5.656 2.335 1.00 0.00 C ATOM 268 O GLN A 21 -2.566 -6.217 2.678 1.00 0.00 O ATOM 269 CB GLN A 21 -4.498 -6.790 0.291 1.00 0.00 C ATOM 270 CG GLN A 21 -5.466 -7.807 -0.291 1.00 0.00 C ATOM 271 CD GLN A 21 -5.274 -9.195 0.288 1.00 0.00 C ATOM 272 OE1 GLN A 21 -4.424 -9.959 -0.171 1.00 0.00 O ATOM 273 NE2 GLN A 21 -6.063 -9.529 1.302 1.00 0.00 N ATOM 0 H GLN A 21 -6.161 -4.997 1.170 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.869 -7.381 2.324 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.548 -5.874 -0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.482 -7.173 0.198 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.488 -7.478 -0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.337 -7.848 -1.373 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.754 -8.865 1.651 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -5.978 -10.450 1.732 1.00 0.00 H new ATOM 282 N HIS A 22 -3.790 -4.344 2.440 1.00 0.00 N ATOM 283 CA HIS A 22 -2.754 -3.468 2.977 1.00 0.00 C ATOM 284 C HIS A 22 -2.904 -3.311 4.487 1.00 0.00 C ATOM 285 O HIS A 22 -1.998 -3.650 5.249 1.00 0.00 O ATOM 286 CB HIS A 22 -2.816 -2.098 2.301 1.00 0.00 C ATOM 287 CG HIS A 22 -2.977 -2.169 0.814 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.933 -2.441 -0.044 1.00 0.00 N ATOM 289 CD2 HIS A 22 -4.071 -2.004 0.034 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.377 -2.438 -1.289 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.671 -2.176 -1.269 1.00 0.00 N ATOM 0 H HIS A 22 -4.645 -3.863 2.160 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.785 -3.923 2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.647 -1.532 2.721 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.905 -1.546 2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.072 -1.779 0.373 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.783 -2.619 -2.172 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.276 -2.112 -2.088 1.00 0.00 H new ATOM 299 N CYS A 23 -4.052 -2.795 4.913 1.00 0.00 N ATOM 300 CA CYS A 23 -4.320 -2.592 6.331 1.00 0.00 C ATOM 301 C CYS A 23 -4.841 -3.874 6.975 1.00 0.00 C ATOM 302 O CYS A 23 -4.596 -4.133 8.154 1.00 0.00 O ATOM 303 CB CYS A 23 -5.334 -1.463 6.523 1.00 0.00 C ATOM 304 SG CYS A 23 -7.040 -1.911 6.069 1.00 0.00 S ATOM 0 H CYS A 23 -4.812 -2.510 4.295 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.384 -2.317 6.817 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.318 -1.148 7.566 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.024 -0.605 5.926 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.484 -1.078 5.175 1.00 0.00 H new ATOM 309 N ASP A 24 -5.560 -4.672 6.194 1.00 0.00 N ATOM 310 CA ASP A 24 -6.115 -5.927 6.686 1.00 0.00 C ATOM 311 C ASP A 24 -7.209 -5.670 7.718 1.00 0.00 C ATOM 312 O ASP A 24 -7.278 -6.345 8.747 1.00 0.00 O ATOM 313 CB ASP A 24 -5.012 -6.792 7.298 1.00 0.00 C ATOM 314 CG ASP A 24 -5.302 -8.274 7.175 1.00 0.00 C ATOM 315 OD1 ASP A 24 -5.354 -8.776 6.032 1.00 0.00 O ATOM 316 OD2 ASP A 24 -5.478 -8.934 8.220 1.00 0.00 O ATOM 0 H ASP A 24 -5.772 -4.472 5.217 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.555 -6.457 5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.065 -6.568 6.807 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.894 -6.534 8.350 1.00 0.00 H new ATOM 321 N LEU A 25 -8.061 -4.690 7.438 1.00 0.00 N ATOM 322 CA LEU A 25 -9.151 -4.343 8.342 1.00 0.00 C ATOM 323 C LEU A 25 -10.494 -4.790 7.774 1.00 0.00 C ATOM 324 O LEU A 25 -10.666 -4.874 6.558 1.00 0.00 O ATOM 325 CB LEU A 25 -9.169 -2.834 8.596 1.00 0.00 C ATOM 326 CG LEU A 25 -10.290 -2.318 9.498 1.00 0.00 C ATOM 327 CD1 LEU A 25 -10.053 -2.742 10.939 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.401 -0.804 9.398 1.00 0.00 C ATOM 0 H LEU A 25 -8.018 -4.122 6.592 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.986 -4.863 9.286 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.214 -2.549 9.038 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.240 -2.325 7.635 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.231 -2.754 9.162 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.861 -2.366 11.567 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.024 -3.830 10.998 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.104 -2.335 11.287 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.204 -0.454 10.047 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.460 -0.349 9.708 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.618 -0.522 8.368 1.00 0.00 H new ATOM 340 N GLU A 26 -11.442 -5.073 8.661 1.00 0.00 N ATOM 341 CA GLU A 26 -12.770 -5.510 8.246 1.00 0.00 C ATOM 342 C GLU A 26 -13.611 -4.326 7.780 1.00 0.00 C ATOM 343 O GLU A 26 -13.720 -3.315 8.474 1.00 0.00 O ATOM 344 CB GLU A 26 -13.477 -6.230 9.397 1.00 0.00 C ATOM 345 CG GLU A 26 -14.704 -7.014 8.962 1.00 0.00 C ATOM 346 CD GLU A 26 -15.161 -8.010 10.010 1.00 0.00 C ATOM 347 OE1 GLU A 26 -14.744 -7.876 11.179 1.00 0.00 O ATOM 348 OE2 GLU A 26 -15.937 -8.924 9.659 1.00 0.00 O ATOM 0 H GLU A 26 -11.316 -5.008 9.671 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.653 -6.201 7.411 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.773 -6.910 9.876 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.772 -5.496 10.147 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.517 -6.320 8.747 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.483 -7.543 8.035 1.00 0.00 H new ATOM 355 N LEU A 27 -14.205 -4.459 6.599 1.00 0.00 N ATOM 356 CA LEU A 27 -15.037 -3.400 6.037 1.00 0.00 C ATOM 357 C LEU A 27 -16.057 -3.971 5.058 1.00 0.00 C ATOM 358 O LEU A 27 -15.976 -5.137 4.671 1.00 0.00 O ATOM 359 CB LEU A 27 -14.165 -2.358 5.334 1.00 0.00 C ATOM 360 CG LEU A 27 -13.617 -1.236 6.216 1.00 0.00 C ATOM 361 CD1 LEU A 27 -12.259 -1.619 6.784 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.520 0.062 5.428 1.00 0.00 C ATOM 0 H LEU A 27 -14.126 -5.289 6.012 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.575 -2.921 6.855 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.323 -2.872 4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.748 -1.909 4.530 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.306 -1.083 7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.884 -0.808 7.409 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.357 -2.524 7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.561 -1.799 5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.128 0.850 6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.853 -0.078 4.578 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.510 0.345 5.070 1.00 0.00 H new ATOM 374 N SER A 28 -17.016 -3.141 4.659 1.00 0.00 N ATOM 375 CA SER A 28 -18.054 -3.564 3.726 1.00 0.00 C ATOM 376 C SER A 28 -17.511 -3.625 2.301 1.00 0.00 C ATOM 377 O SER A 28 -16.906 -2.669 1.814 1.00 0.00 O ATOM 378 CB SER A 28 -19.246 -2.607 3.789 1.00 0.00 C ATOM 379 OG SER A 28 -20.066 -2.887 4.910 1.00 0.00 O ATOM 0 H SER A 28 -17.096 -2.172 4.967 1.00 0.00 H new ATOM 0 HA SER A 28 -18.383 -4.562 4.014 1.00 0.00 H new ATOM 0 HB2 SER A 28 -18.888 -1.579 3.844 1.00 0.00 H new ATOM 0 HB3 SER A 28 -19.833 -2.692 2.875 1.00 0.00 H new ATOM 0 HG SER A 28 -20.820 -2.261 4.929 1.00 0.00 H new ATOM 385 N ILE A 29 -17.731 -4.756 1.639 1.00 0.00 N ATOM 386 CA ILE A 29 -17.265 -4.942 0.271 1.00 0.00 C ATOM 387 C ILE A 29 -17.672 -3.768 -0.613 1.00 0.00 C ATOM 388 O ILE A 29 -16.937 -3.376 -1.521 1.00 0.00 O ATOM 389 CB ILE A 29 -17.816 -6.245 -0.339 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.279 -6.436 -1.759 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.337 -6.227 -0.340 1.00 0.00 C ATOM 392 CD1 ILE A 29 -17.501 -7.828 -2.306 1.00 0.00 C ATOM 0 H ILE A 29 -18.229 -5.557 2.028 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.177 -5.002 0.313 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.482 -7.084 0.271 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -17.758 -5.714 -2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.211 -6.217 -1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -19.712 -7.154 -0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.700 -6.132 0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.690 -5.381 -0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -17.095 -7.891 -3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -16.999 -8.554 -1.667 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.569 -8.043 -2.330 1.00 0.00 H new ATOM 404 N LEU A 30 -18.846 -3.209 -0.341 1.00 0.00 N ATOM 405 CA LEU A 30 -19.351 -2.077 -1.110 1.00 0.00 C ATOM 406 C LEU A 30 -18.400 -0.889 -1.019 1.00 0.00 C ATOM 407 O LEU A 30 -18.321 -0.071 -1.936 1.00 0.00 O ATOM 408 CB LEU A 30 -20.739 -1.674 -0.610 1.00 0.00 C ATOM 409 CG LEU A 30 -21.922 -2.401 -1.251 1.00 0.00 C ATOM 410 CD1 LEU A 30 -21.938 -2.170 -2.754 1.00 0.00 C ATOM 411 CD2 LEU A 30 -21.866 -3.889 -0.939 1.00 0.00 C ATOM 0 H LEU A 30 -19.466 -3.521 0.406 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.422 -2.382 -2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.777 -1.839 0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.865 -0.604 -0.773 1.00 0.00 H new ATOM 0 HG LEU A 30 -22.843 -1.997 -0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.786 -2.695 -3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -22.026 -1.103 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -21.013 -2.547 -3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -22.715 -4.390 -1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -20.939 -4.308 -1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.903 -4.036 0.140 1.00 0.00 H new ATOM 423 N LYS A 31 -17.677 -0.800 0.093 1.00 0.00 N ATOM 424 CA LYS A 31 -16.727 0.286 0.304 1.00 0.00 C ATOM 425 C LYS A 31 -15.306 -0.164 -0.020 1.00 0.00 C ATOM 426 O LYS A 31 -14.500 0.613 -0.533 1.00 0.00 O ATOM 427 CB LYS A 31 -16.800 0.781 1.750 1.00 0.00 C ATOM 428 CG LYS A 31 -18.179 1.273 2.155 1.00 0.00 C ATOM 429 CD LYS A 31 -18.120 2.121 3.415 1.00 0.00 C ATOM 430 CE LYS A 31 -18.041 1.258 4.665 1.00 0.00 C ATOM 431 NZ LYS A 31 -18.569 1.967 5.863 1.00 0.00 N ATOM 0 H LYS A 31 -17.731 -1.468 0.862 1.00 0.00 H new ATOM 0 HA LYS A 31 -16.992 1.103 -0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.501 -0.027 2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.081 1.589 1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.611 1.857 1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.837 0.420 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.253 2.780 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.002 2.759 3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.606 0.339 4.508 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.005 0.969 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.498 1.345 6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.014 2.831 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.565 2.221 5.705 1.00 0.00 H new ATOM 445 N LEU A 32 -15.005 -1.422 0.282 1.00 0.00 N ATOM 446 CA LEU A 32 -13.681 -1.975 0.022 1.00 0.00 C ATOM 447 C LEU A 32 -13.117 -1.444 -1.292 1.00 0.00 C ATOM 448 O LEU A 32 -11.902 -1.340 -1.462 1.00 0.00 O ATOM 449 CB LEU A 32 -13.744 -3.503 -0.017 1.00 0.00 C ATOM 450 CG LEU A 32 -12.465 -4.217 -0.458 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.463 -4.271 0.685 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.782 -5.618 -0.959 1.00 0.00 C ATOM 0 H LEU A 32 -15.660 -2.078 0.707 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.020 -1.665 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.012 -3.861 0.977 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.550 -3.796 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.020 -3.652 -1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.559 -4.782 0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.212 -3.257 0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.898 -4.812 1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.860 -6.111 -1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.250 -6.193 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.463 -5.555 -1.808 1.00 0.00 H new ATOM 464 N LYS A 33 -14.008 -1.108 -2.219 1.00 0.00 N ATOM 465 CA LYS A 33 -13.601 -0.584 -3.517 1.00 0.00 C ATOM 466 C LYS A 33 -13.069 0.840 -3.387 1.00 0.00 C ATOM 467 O LYS A 33 -12.040 1.183 -3.968 1.00 0.00 O ATOM 468 CB LYS A 33 -14.779 -0.612 -4.493 1.00 0.00 C ATOM 469 CG LYS A 33 -15.946 0.261 -4.064 1.00 0.00 C ATOM 470 CD LYS A 33 -17.023 0.319 -5.135 1.00 0.00 C ATOM 471 CE LYS A 33 -18.155 1.253 -4.736 1.00 0.00 C ATOM 472 NZ LYS A 33 -17.651 2.591 -4.320 1.00 0.00 N ATOM 0 H LYS A 33 -15.017 -1.189 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.802 -1.218 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -14.434 -0.287 -5.475 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.126 -1.640 -4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -16.372 -0.128 -3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -15.589 1.269 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.586 0.656 -6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -17.419 -0.681 -5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -18.843 1.369 -5.574 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -18.721 0.808 -3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -18.437 3.273 -4.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -17.245 2.527 -3.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -16.919 2.909 -4.987 1.00 0.00 H new ATOM 486 N GLU A 34 -13.777 1.663 -2.619 1.00 0.00 N ATOM 487 CA GLU A 34 -13.374 3.049 -2.413 1.00 0.00 C ATOM 488 C GLU A 34 -12.264 3.144 -1.370 1.00 0.00 C ATOM 489 O GLU A 34 -11.295 3.884 -1.543 1.00 0.00 O ATOM 490 CB GLU A 34 -14.573 3.893 -1.976 1.00 0.00 C ATOM 491 CG GLU A 34 -14.965 3.687 -0.523 1.00 0.00 C ATOM 492 CD GLU A 34 -16.096 4.599 -0.089 1.00 0.00 C ATOM 493 OE1 GLU A 34 -15.828 5.785 0.193 1.00 0.00 O ATOM 494 OE2 GLU A 34 -17.251 4.125 -0.031 1.00 0.00 O ATOM 0 H GLU A 34 -14.631 1.394 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.994 3.434 -3.359 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -14.343 4.946 -2.136 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -15.426 3.654 -2.611 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.263 2.649 -0.375 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -14.097 3.863 0.112 1.00 0.00 H new ATOM 501 N HIS A 35 -12.414 2.390 -0.285 1.00 0.00 N ATOM 502 CA HIS A 35 -11.426 2.389 0.787 1.00 0.00 C ATOM 503 C HIS A 35 -10.050 1.994 0.258 1.00 0.00 C ATOM 504 O HIS A 35 -9.089 2.753 0.373 1.00 0.00 O ATOM 505 CB HIS A 35 -11.851 1.430 1.900 1.00 0.00 C ATOM 506 CG HIS A 35 -10.706 0.912 2.714 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.073 1.659 3.685 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.081 -0.289 2.699 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.107 0.941 4.230 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.091 -0.245 3.650 1.00 0.00 N ATOM 0 H HIS A 35 -13.210 1.772 -0.126 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.364 3.399 1.191 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.553 1.940 2.559 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.383 0.587 1.459 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.313 2.616 3.942 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.317 -1.126 2.058 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.443 1.269 5.016 1.00 0.00 H new ATOM 518 N GLU A 36 -9.965 0.800 -0.322 1.00 0.00 N ATOM 519 CA GLU A 36 -8.707 0.305 -0.867 1.00 0.00 C ATOM 520 C GLU A 36 -7.966 1.409 -1.616 1.00 0.00 C ATOM 521 O GLU A 36 -6.768 1.612 -1.418 1.00 0.00 O ATOM 522 CB GLU A 36 -8.962 -0.879 -1.803 1.00 0.00 C ATOM 523 CG GLU A 36 -8.940 -2.226 -1.100 1.00 0.00 C ATOM 524 CD GLU A 36 -8.520 -3.356 -2.019 1.00 0.00 C ATOM 525 OE1 GLU A 36 -7.365 -3.340 -2.492 1.00 0.00 O ATOM 526 OE2 GLU A 36 -9.348 -4.258 -2.266 1.00 0.00 O ATOM 0 H GLU A 36 -10.752 0.159 -0.426 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.085 -0.026 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.930 -0.747 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.209 -0.877 -2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.256 -2.178 -0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.931 -2.438 -0.698 1.00 0.00 H new ATOM 533 N ASP A 37 -8.688 2.119 -2.477 1.00 0.00 N ATOM 534 CA ASP A 37 -8.100 3.203 -3.256 1.00 0.00 C ATOM 535 C ASP A 37 -7.345 4.173 -2.353 1.00 0.00 C ATOM 536 O ASP A 37 -6.239 4.607 -2.678 1.00 0.00 O ATOM 537 CB ASP A 37 -9.187 3.949 -4.031 1.00 0.00 C ATOM 538 CG ASP A 37 -9.645 3.191 -5.261 1.00 0.00 C ATOM 539 OD1 ASP A 37 -9.619 1.943 -5.232 1.00 0.00 O ATOM 540 OD2 ASP A 37 -10.029 3.845 -6.253 1.00 0.00 O ATOM 0 H ASP A 37 -9.681 1.963 -2.653 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.393 2.768 -3.963 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.041 4.123 -3.376 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.810 4.927 -4.330 1.00 0.00 H new ATOM 545 N TYR A 38 -7.949 4.510 -1.219 1.00 0.00 N ATOM 546 CA TYR A 38 -7.334 5.432 -0.271 1.00 0.00 C ATOM 547 C TYR A 38 -6.234 4.739 0.528 1.00 0.00 C ATOM 548 O TYR A 38 -5.103 5.222 0.596 1.00 0.00 O ATOM 549 CB TYR A 38 -8.391 5.997 0.680 1.00 0.00 C ATOM 550 CG TYR A 38 -8.014 7.333 1.279 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.563 8.374 0.476 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.107 7.555 2.647 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.217 9.596 1.018 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.764 8.775 3.198 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.319 9.792 2.380 1.00 0.00 C ATOM 556 OH TYR A 38 -6.976 11.008 2.925 1.00 0.00 O ATOM 0 H TYR A 38 -8.863 4.159 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.887 6.250 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.333 6.102 0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.562 5.283 1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.482 8.225 -0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.453 6.760 3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.868 10.394 0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.844 8.931 4.264 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.107 10.980 3.896 1.00 0.00 H new ATOM 566 N CYS A 39 -6.574 3.605 1.129 1.00 0.00 N ATOM 567 CA CYS A 39 -5.617 2.843 1.923 1.00 0.00 C ATOM 568 C CYS A 39 -4.231 2.879 1.285 1.00 0.00 C ATOM 569 O CYS A 39 -3.261 3.311 1.906 1.00 0.00 O ATOM 570 CB CYS A 39 -6.085 1.394 2.073 1.00 0.00 C ATOM 571 SG CYS A 39 -5.538 0.592 3.614 1.00 0.00 S ATOM 0 H CYS A 39 -7.506 3.192 1.082 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.555 3.301 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.174 1.369 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.719 0.815 1.225 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.424 0.790 4.544 1.00 0.00 H new ATOM 576 N GLY A 40 -4.146 2.419 0.040 1.00 0.00 N ATOM 577 CA GLY A 40 -2.876 2.407 -0.661 1.00 0.00 C ATOM 578 C GLY A 40 -2.345 3.803 -0.923 1.00 0.00 C ATOM 579 O GLY A 40 -1.192 4.103 -0.614 1.00 0.00 O ATOM 0 H GLY A 40 -4.934 2.055 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.146 1.848 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.993 1.882 -1.609 1.00 0.00 H new ATOM 583 N ALA A 41 -3.186 4.657 -1.496 1.00 0.00 N ATOM 584 CA ALA A 41 -2.795 6.028 -1.799 1.00 0.00 C ATOM 585 C ALA A 41 -2.078 6.668 -0.615 1.00 0.00 C ATOM 586 O ALA A 41 -1.172 7.482 -0.793 1.00 0.00 O ATOM 587 CB ALA A 41 -4.014 6.851 -2.189 1.00 0.00 C ATOM 0 H ALA A 41 -4.143 4.423 -1.760 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.102 6.005 -2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.707 7.873 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.483 6.412 -3.070 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.727 6.859 -1.364 1.00 0.00 H new ATOM 593 N ARG A 42 -2.491 6.297 0.592 1.00 0.00 N ATOM 594 CA ARG A 42 -1.889 6.837 1.805 1.00 0.00 C ATOM 595 C ARG A 42 -0.371 6.690 1.771 1.00 0.00 C ATOM 596 O ARG A 42 0.171 5.906 0.992 1.00 0.00 O ATOM 597 CB ARG A 42 -2.453 6.128 3.039 1.00 0.00 C ATOM 598 CG ARG A 42 -3.908 6.464 3.322 1.00 0.00 C ATOM 599 CD ARG A 42 -4.033 7.662 4.250 1.00 0.00 C ATOM 600 NE ARG A 42 -3.679 7.327 5.627 1.00 0.00 N ATOM 601 CZ ARG A 42 -3.226 8.214 6.506 1.00 0.00 C ATOM 602 NH1 ARG A 42 -3.074 9.483 6.154 1.00 0.00 N ATOM 603 NH2 ARG A 42 -2.925 7.833 7.741 1.00 0.00 N ATOM 0 H ARG A 42 -3.240 5.625 0.756 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.133 7.898 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.357 5.051 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.851 6.395 3.908 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.423 6.673 2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.401 5.602 3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.387 8.465 3.895 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.055 8.039 4.220 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.785 6.359 5.930 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.305 9.781 5.206 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.726 10.162 6.831 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.041 6.858 8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.577 8.515 8.415 1.00 0.00 H new ATOM 617 N THR A 43 0.312 7.452 2.620 1.00 0.00 N ATOM 618 CA THR A 43 1.767 7.409 2.686 1.00 0.00 C ATOM 619 C THR A 43 2.248 7.253 4.124 1.00 0.00 C ATOM 620 O THR A 43 1.569 7.666 5.063 1.00 0.00 O ATOM 621 CB THR A 43 2.394 8.680 2.082 1.00 0.00 C ATOM 622 OG1 THR A 43 1.851 9.843 2.716 1.00 0.00 O ATOM 623 CG2 THR A 43 2.142 8.748 0.583 1.00 0.00 C ATOM 0 H THR A 43 -0.120 8.107 3.272 1.00 0.00 H new ATOM 0 HA THR A 43 2.084 6.544 2.104 1.00 0.00 H new ATOM 0 HB THR A 43 3.470 8.644 2.252 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.994 10.625 2.143 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.594 9.654 0.179 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.583 7.876 0.100 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.068 8.763 0.395 1.00 0.00 H new ATOM 631 N GLU A 44 3.423 6.654 4.288 1.00 0.00 N ATOM 632 CA GLU A 44 3.994 6.444 5.613 1.00 0.00 C ATOM 633 C GLU A 44 5.408 7.013 5.693 1.00 0.00 C ATOM 634 O GLU A 44 6.272 6.676 4.882 1.00 0.00 O ATOM 635 CB GLU A 44 4.013 4.952 5.954 1.00 0.00 C ATOM 636 CG GLU A 44 2.697 4.439 6.514 1.00 0.00 C ATOM 637 CD GLU A 44 2.859 3.151 7.298 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.970 2.907 7.812 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.875 2.389 7.396 1.00 0.00 O ATOM 0 H GLU A 44 3.998 6.306 3.521 1.00 0.00 H new ATOM 0 HA GLU A 44 3.369 6.967 6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.262 4.386 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.805 4.764 6.679 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.260 5.200 7.160 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.997 4.276 5.695 1.00 0.00 H new ATOM 646 N LEU A 45 5.637 7.877 6.676 1.00 0.00 N ATOM 647 CA LEU A 45 6.946 8.494 6.863 1.00 0.00 C ATOM 648 C LEU A 45 7.997 7.445 7.212 1.00 0.00 C ATOM 649 O LEU A 45 7.929 6.809 8.265 1.00 0.00 O ATOM 650 CB LEU A 45 6.879 9.553 7.964 1.00 0.00 C ATOM 651 CG LEU A 45 8.050 10.534 8.023 1.00 0.00 C ATOM 652 CD1 LEU A 45 8.131 11.346 6.740 1.00 0.00 C ATOM 653 CD2 LEU A 45 7.917 11.452 9.230 1.00 0.00 C ATOM 0 H LEU A 45 4.934 8.166 7.356 1.00 0.00 H new ATOM 0 HA LEU A 45 7.234 8.971 5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.959 10.124 7.836 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.808 9.045 8.926 1.00 0.00 H new ATOM 0 HG LEU A 45 8.973 9.963 8.126 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.970 12.039 6.800 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.274 10.675 5.893 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.206 11.907 6.606 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.759 12.143 9.256 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.987 12.016 9.158 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.910 10.855 10.142 1.00 0.00 H new ATOM 665 N CYS A 46 8.970 7.271 6.324 1.00 0.00 N ATOM 666 CA CYS A 46 10.037 6.302 6.539 1.00 0.00 C ATOM 667 C CYS A 46 10.985 6.771 7.639 1.00 0.00 C ATOM 668 O CYS A 46 11.109 7.967 7.898 1.00 0.00 O ATOM 669 CB CYS A 46 10.817 6.075 5.242 1.00 0.00 C ATOM 670 SG CYS A 46 11.709 4.489 5.178 1.00 0.00 S ATOM 0 H CYS A 46 9.041 7.789 5.448 1.00 0.00 H new ATOM 0 HA CYS A 46 9.582 5.362 6.852 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.125 6.124 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.533 6.887 5.114 1.00 0.00 H new ATOM 0 HG CYS A 46 12.625 4.543 4.257 1.00 0.00 H new ATOM 675 N GLY A 47 11.652 5.818 8.284 1.00 0.00 N ATOM 676 CA GLY A 47 12.579 6.152 9.349 1.00 0.00 C ATOM 677 C GLY A 47 14.001 6.318 8.849 1.00 0.00 C ATOM 678 O GLY A 47 14.782 7.077 9.421 1.00 0.00 O ATOM 0 H GLY A 47 11.567 4.821 8.088 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.257 7.075 9.831 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.553 5.370 10.108 1.00 0.00 H new ATOM 682 N ASN A 48 14.337 5.603 7.780 1.00 0.00 N ATOM 683 CA ASN A 48 15.675 5.673 7.205 1.00 0.00 C ATOM 684 C ASN A 48 15.877 6.985 6.454 1.00 0.00 C ATOM 685 O ASN A 48 16.702 7.814 6.841 1.00 0.00 O ATOM 686 CB ASN A 48 15.909 4.491 6.261 1.00 0.00 C ATOM 687 CG ASN A 48 17.280 4.531 5.614 1.00 0.00 C ATOM 688 OD1 ASN A 48 18.097 5.400 5.918 1.00 0.00 O ATOM 689 ND2 ASN A 48 17.538 3.587 4.717 1.00 0.00 N ATOM 0 H ASN A 48 13.702 4.969 7.295 1.00 0.00 H new ATOM 0 HA ASN A 48 16.397 5.627 8.021 1.00 0.00 H new ATOM 0 HB2 ASN A 48 15.799 3.559 6.816 1.00 0.00 H new ATOM 0 HB3 ASN A 48 15.144 4.492 5.485 1.00 0.00 H new ATOM 0 HD21 ASN A 48 18.444 3.562 4.249 1.00 0.00 H new ATOM 0 HD22 ASN A 48 16.830 2.886 4.496 1.00 0.00 H new ATOM 696 N CYS A 49 15.118 7.169 5.379 1.00 0.00 N ATOM 697 CA CYS A 49 15.213 8.380 4.573 1.00 0.00 C ATOM 698 C CYS A 49 14.402 9.512 5.197 1.00 0.00 C ATOM 699 O CYS A 49 14.935 10.580 5.496 1.00 0.00 O ATOM 700 CB CYS A 49 14.721 8.110 3.150 1.00 0.00 C ATOM 701 SG CYS A 49 13.217 7.086 3.064 1.00 0.00 S ATOM 0 H CYS A 49 14.430 6.494 5.046 1.00 0.00 H new ATOM 0 HA CYS A 49 16.260 8.682 4.537 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.527 9.063 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.516 7.617 2.590 1.00 0.00 H new ATOM 0 HG CYS A 49 12.843 6.967 1.825 1.00 0.00 H new ATOM 706 N GLY A 50 13.109 9.271 5.389 1.00 0.00 N ATOM 707 CA GLY A 50 12.245 10.279 5.976 1.00 0.00 C ATOM 708 C GLY A 50 11.360 10.954 4.947 1.00 0.00 C ATOM 709 O GLY A 50 11.190 12.173 4.970 1.00 0.00 O ATOM 0 H GLY A 50 12.644 8.396 5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.621 9.817 6.741 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.856 11.031 6.475 1.00 0.00 H new ATOM 713 N ARG A 51 10.798 10.161 4.041 1.00 0.00 N ATOM 714 CA ARG A 51 9.928 10.691 2.997 1.00 0.00 C ATOM 715 C ARG A 51 8.596 9.948 2.970 1.00 0.00 C ATOM 716 O ARG A 51 8.501 8.807 3.418 1.00 0.00 O ATOM 717 CB ARG A 51 10.611 10.584 1.632 1.00 0.00 C ATOM 718 CG ARG A 51 10.653 9.168 1.082 1.00 0.00 C ATOM 719 CD ARG A 51 10.646 9.161 -0.439 1.00 0.00 C ATOM 720 NE ARG A 51 11.959 9.479 -0.994 1.00 0.00 N ATOM 721 CZ ARG A 51 12.139 10.001 -2.202 1.00 0.00 C ATOM 722 NH1 ARG A 51 11.096 10.262 -2.978 1.00 0.00 N ATOM 723 NH2 ARG A 51 13.366 10.263 -2.637 1.00 0.00 N ATOM 0 H ARG A 51 10.929 9.150 4.008 1.00 0.00 H new ATOM 0 HA ARG A 51 9.735 11.741 3.218 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.088 11.225 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.630 10.963 1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.547 8.662 1.445 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.796 8.607 1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.330 8.181 -0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 51 9.915 9.883 -0.801 1.00 0.00 H new ATOM 0 HE ARG A 51 12.783 9.290 -0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.152 10.062 -2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.238 10.663 -3.905 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.171 10.063 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.503 10.664 -3.565 1.00 0.00 H new ATOM 737 N ASN A 52 7.568 10.606 2.443 1.00 0.00 N ATOM 738 CA ASN A 52 6.240 10.008 2.359 1.00 0.00 C ATOM 739 C ASN A 52 6.122 9.117 1.127 1.00 0.00 C ATOM 740 O ASN A 52 6.010 9.605 0.002 1.00 0.00 O ATOM 741 CB ASN A 52 5.169 11.100 2.318 1.00 0.00 C ATOM 742 CG ASN A 52 5.018 11.812 3.648 1.00 0.00 C ATOM 743 OD1 ASN A 52 5.797 11.592 4.575 1.00 0.00 O ATOM 744 ND2 ASN A 52 4.010 12.672 3.747 1.00 0.00 N ATOM 0 H ASN A 52 7.629 11.553 2.068 1.00 0.00 H new ATOM 0 HA ASN A 52 6.088 9.393 3.246 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.424 11.827 1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.214 10.658 2.035 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.858 13.181 4.618 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.389 12.823 2.952 1.00 0.00 H new ATOM 751 N VAL A 53 6.146 7.806 1.347 1.00 0.00 N ATOM 752 CA VAL A 53 6.040 6.845 0.255 1.00 0.00 C ATOM 753 C VAL A 53 4.693 6.132 0.280 1.00 0.00 C ATOM 754 O VAL A 53 4.197 5.755 1.343 1.00 0.00 O ATOM 755 CB VAL A 53 7.165 5.796 0.319 1.00 0.00 C ATOM 756 CG1 VAL A 53 7.071 4.840 -0.860 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.525 6.477 0.357 1.00 0.00 C ATOM 0 H VAL A 53 6.238 7.385 2.272 1.00 0.00 H new ATOM 0 HA VAL A 53 6.132 7.409 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 53 7.048 5.217 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.874 4.106 -0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.109 4.328 -0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 53 7.163 5.400 -1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.309 5.721 0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.655 7.081 -0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.587 7.117 1.237 1.00 0.00 H new ATOM 767 N LEU A 54 4.104 5.948 -0.896 1.00 0.00 N ATOM 768 CA LEU A 54 2.814 5.278 -1.010 1.00 0.00 C ATOM 769 C LEU A 54 2.887 3.857 -0.462 1.00 0.00 C ATOM 770 O LEU A 54 3.842 3.126 -0.728 1.00 0.00 O ATOM 771 CB LEU A 54 2.358 5.250 -2.470 1.00 0.00 C ATOM 772 CG LEU A 54 2.311 6.602 -3.185 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.203 6.407 -4.689 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.149 7.438 -2.668 1.00 0.00 C ATOM 0 H LEU A 54 4.500 6.254 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 54 2.089 5.839 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.025 4.591 -3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.364 4.805 -2.511 1.00 0.00 H new ATOM 0 HG LEU A 54 3.238 7.135 -2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.171 7.379 -5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.068 5.848 -5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.293 5.854 -4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.131 8.396 -3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.213 6.910 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.270 7.608 -1.598 1.00 0.00 H new ATOM 786 N VAL A 55 1.872 3.470 0.305 1.00 0.00 N ATOM 787 CA VAL A 55 1.820 2.135 0.888 1.00 0.00 C ATOM 788 C VAL A 55 2.129 1.067 -0.155 1.00 0.00 C ATOM 789 O VAL A 55 2.919 0.154 0.089 1.00 0.00 O ATOM 790 CB VAL A 55 0.440 1.847 1.509 1.00 0.00 C ATOM 791 CG1 VAL A 55 0.387 0.430 2.059 1.00 0.00 C ATOM 792 CG2 VAL A 55 0.123 2.863 2.596 1.00 0.00 C ATOM 0 H VAL A 55 1.075 4.063 0.537 1.00 0.00 H new ATOM 0 HA VAL A 55 2.577 2.102 1.672 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.316 1.936 0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.595 0.245 2.494 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.567 -0.280 1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.152 0.309 2.826 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.855 2.645 3.024 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.881 2.808 3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.116 3.865 2.167 1.00 0.00 H new ATOM 802 N LYS A 56 1.502 1.187 -1.320 1.00 0.00 N ATOM 803 CA LYS A 56 1.710 0.233 -2.403 1.00 0.00 C ATOM 804 C LYS A 56 3.165 0.238 -2.861 1.00 0.00 C ATOM 805 O LYS A 56 3.680 -0.774 -3.336 1.00 0.00 O ATOM 806 CB LYS A 56 0.792 0.562 -3.583 1.00 0.00 C ATOM 807 CG LYS A 56 1.059 1.923 -4.201 1.00 0.00 C ATOM 808 CD LYS A 56 0.418 2.049 -5.573 1.00 0.00 C ATOM 809 CE LYS A 56 0.703 3.405 -6.199 1.00 0.00 C ATOM 810 NZ LYS A 56 0.475 3.395 -7.671 1.00 0.00 N ATOM 0 H LYS A 56 0.845 1.936 -1.539 1.00 0.00 H new ATOM 0 HA LYS A 56 1.469 -0.762 -2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.910 -0.205 -4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.245 0.521 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.673 2.703 -3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.134 2.081 -4.285 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.793 1.260 -6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.659 1.906 -5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.065 4.159 -5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.735 3.691 -5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.680 4.337 -8.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.101 2.693 -8.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.516 3.147 -7.867 1.00 0.00 H new ATOM 824 N ASP A 57 3.823 1.383 -2.713 1.00 0.00 N ATOM 825 CA ASP A 57 5.220 1.519 -3.109 1.00 0.00 C ATOM 826 C ASP A 57 6.145 0.937 -2.045 1.00 0.00 C ATOM 827 O ASP A 57 7.167 0.326 -2.362 1.00 0.00 O ATOM 828 CB ASP A 57 5.562 2.990 -3.352 1.00 0.00 C ATOM 829 CG ASP A 57 6.712 3.163 -4.325 1.00 0.00 C ATOM 830 OD1 ASP A 57 6.644 2.588 -5.431 1.00 0.00 O ATOM 831 OD2 ASP A 57 7.680 3.873 -3.980 1.00 0.00 O ATOM 0 H ASP A 57 3.411 2.230 -2.322 1.00 0.00 H new ATOM 0 HA ASP A 57 5.366 0.963 -4.035 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.683 3.506 -3.738 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.818 3.462 -2.404 1.00 0.00 H new ATOM 836 N LEU A 58 5.781 1.131 -0.782 1.00 0.00 N ATOM 837 CA LEU A 58 6.579 0.627 0.330 1.00 0.00 C ATOM 838 C LEU A 58 7.117 -0.768 0.026 1.00 0.00 C ATOM 839 O LEU A 58 8.139 -1.184 0.572 1.00 0.00 O ATOM 840 CB LEU A 58 5.743 0.596 1.611 1.00 0.00 C ATOM 841 CG LEU A 58 5.771 1.865 2.462 1.00 0.00 C ATOM 842 CD1 LEU A 58 4.856 1.720 3.668 1.00 0.00 C ATOM 843 CD2 LEU A 58 7.193 2.180 2.904 1.00 0.00 C ATOM 0 H LEU A 58 4.939 1.634 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 58 7.425 1.300 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.708 0.387 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.086 -0.237 2.225 1.00 0.00 H new ATOM 0 HG LEU A 58 5.408 2.694 1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.889 2.633 4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.835 1.543 3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.187 0.879 4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.194 3.087 3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 58 7.583 1.350 3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.822 2.329 2.026 1.00 0.00 H new ATOM 855 N LYS A 59 6.423 -1.486 -0.850 1.00 0.00 N ATOM 856 CA LYS A 59 6.831 -2.833 -1.231 1.00 0.00 C ATOM 857 C LYS A 59 8.199 -2.816 -1.905 1.00 0.00 C ATOM 858 O LYS A 59 9.071 -3.625 -1.584 1.00 0.00 O ATOM 859 CB LYS A 59 5.795 -3.455 -2.170 1.00 0.00 C ATOM 860 CG LYS A 59 4.681 -4.190 -1.445 1.00 0.00 C ATOM 861 CD LYS A 59 3.791 -3.231 -0.673 1.00 0.00 C ATOM 862 CE LYS A 59 2.508 -3.908 -0.214 1.00 0.00 C ATOM 863 NZ LYS A 59 1.682 -3.010 0.640 1.00 0.00 N ATOM 0 H LYS A 59 5.574 -1.157 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 59 6.899 -3.436 -0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.359 -2.670 -2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.298 -4.148 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.081 -4.745 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.111 -4.920 -0.760 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.332 -2.848 0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.547 -2.374 -1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.928 -4.216 -1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.754 -4.813 0.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.817 -3.508 0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.226 -2.736 1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.426 -2.158 0.102 1.00 0.00 H new ATOM 877 N THR A 60 8.382 -1.889 -2.840 1.00 0.00 N ATOM 878 CA THR A 60 9.644 -1.767 -3.558 1.00 0.00 C ATOM 879 C THR A 60 10.358 -0.469 -3.199 1.00 0.00 C ATOM 880 O THR A 60 11.257 -0.025 -3.915 1.00 0.00 O ATOM 881 CB THR A 60 9.430 -1.817 -5.083 1.00 0.00 C ATOM 882 OG1 THR A 60 8.486 -0.816 -5.478 1.00 0.00 O ATOM 883 CG2 THR A 60 8.933 -3.189 -5.515 1.00 0.00 C ATOM 0 H THR A 60 7.672 -1.212 -3.118 1.00 0.00 H new ATOM 0 HA THR A 60 10.262 -2.613 -3.257 1.00 0.00 H new ATOM 0 HB THR A 60 10.387 -1.625 -5.569 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.357 -0.853 -6.449 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.789 -3.200 -6.595 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.667 -3.946 -5.239 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.986 -3.405 -5.021 1.00 0.00 H new ATOM 891 N HIS A 61 9.954 0.135 -2.087 1.00 0.00 N ATOM 892 CA HIS A 61 10.557 1.383 -1.632 1.00 0.00 C ATOM 893 C HIS A 61 11.965 1.143 -1.095 1.00 0.00 C ATOM 894 O HIS A 61 12.891 1.914 -1.345 1.00 0.00 O ATOM 895 CB HIS A 61 9.690 2.029 -0.551 1.00 0.00 C ATOM 896 CG HIS A 61 10.390 3.113 0.210 1.00 0.00 C ATOM 897 ND1 HIS A 61 11.087 4.133 -0.402 1.00 0.00 N ATOM 898 CD2 HIS A 61 10.495 3.333 1.541 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.593 4.932 0.519 1.00 0.00 C ATOM 900 NE2 HIS A 61 11.248 4.470 1.707 1.00 0.00 N ATOM 0 H HIS A 61 9.212 -0.219 -1.484 1.00 0.00 H new ATOM 0 HA HIS A 61 10.623 2.058 -2.486 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.794 2.442 -1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 61 9.362 1.260 0.148 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.067 2.728 2.326 1.00 0.00 H new ATOM 0 HE1 HIS A 61 12.188 5.814 0.333 1.00 0.00 H new ATOM 0 HE2 HIS A 61 11.500 4.889 2.602 1.00 0.00 H new ATOM 908 N PRO A 62 12.131 0.047 -0.339 1.00 0.00 N ATOM 909 CA PRO A 62 13.423 -0.320 0.248 1.00 0.00 C ATOM 910 C PRO A 62 14.560 -0.257 -0.765 1.00 0.00 C ATOM 911 O PRO A 62 15.704 0.024 -0.411 1.00 0.00 O ATOM 912 CB PRO A 62 13.203 -1.761 0.717 1.00 0.00 C ATOM 913 CG PRO A 62 11.735 -1.862 0.954 1.00 0.00 C ATOM 914 CD PRO A 62 11.071 -0.917 -0.001 1.00 0.00 C ATOM 0 HA PRO A 62 13.716 0.363 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.533 -2.477 -0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 62 13.766 -1.972 1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 62 11.387 -2.882 0.791 1.00 0.00 H new ATOM 0 HG3 PRO A 62 11.492 -1.603 1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 62 10.705 -1.436 -0.887 1.00 0.00 H new ATOM 0 HD3 PRO A 62 10.213 -0.424 0.456 1.00 0.00 H new ATOM 922 N GLU A 63 14.237 -0.521 -2.028 1.00 0.00 N ATOM 923 CA GLU A 63 15.233 -0.495 -3.092 1.00 0.00 C ATOM 924 C GLU A 63 15.727 0.928 -3.339 1.00 0.00 C ATOM 925 O GLU A 63 16.929 1.168 -3.456 1.00 0.00 O ATOM 926 CB GLU A 63 14.649 -1.075 -4.382 1.00 0.00 C ATOM 927 CG GLU A 63 14.118 -2.490 -4.227 1.00 0.00 C ATOM 928 CD GLU A 63 15.226 -3.518 -4.106 1.00 0.00 C ATOM 929 OE1 GLU A 63 15.815 -3.629 -3.011 1.00 0.00 O ATOM 930 OE2 GLU A 63 15.502 -4.213 -5.106 1.00 0.00 O ATOM 0 H GLU A 63 13.294 -0.755 -2.338 1.00 0.00 H new ATOM 0 HA GLU A 63 16.079 -1.106 -2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.842 -0.429 -4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.418 -1.067 -5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.482 -2.541 -3.343 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.492 -2.735 -5.085 1.00 0.00 H new ATOM 937 N VAL A 64 14.791 1.868 -3.419 1.00 0.00 N ATOM 938 CA VAL A 64 15.130 3.267 -3.652 1.00 0.00 C ATOM 939 C VAL A 64 15.084 4.067 -2.355 1.00 0.00 C ATOM 940 O VAL A 64 15.047 5.297 -2.373 1.00 0.00 O ATOM 941 CB VAL A 64 14.177 3.913 -4.675 1.00 0.00 C ATOM 942 CG1 VAL A 64 14.236 3.171 -6.002 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.756 3.942 -4.134 1.00 0.00 C ATOM 0 H VAL A 64 13.792 1.686 -3.326 1.00 0.00 H new ATOM 0 HA VAL A 64 16.144 3.285 -4.051 1.00 0.00 H new ATOM 0 HB VAL A 64 14.497 4.941 -4.846 1.00 0.00 H new ATOM 0 HG11 VAL A 64 13.556 3.641 -6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 64 15.252 3.207 -6.394 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.942 2.132 -5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.096 4.402 -4.870 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.422 2.924 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.730 4.521 -3.211 1.00 0.00 H new ATOM 953 N CYS A 65 15.086 3.360 -1.230 1.00 0.00 N ATOM 954 CA CYS A 65 15.044 4.003 0.078 1.00 0.00 C ATOM 955 C CYS A 65 16.452 4.312 0.578 1.00 0.00 C ATOM 956 O CYS A 65 17.354 3.480 0.479 1.00 0.00 O ATOM 957 CB CYS A 65 14.318 3.109 1.086 1.00 0.00 C ATOM 958 SG CYS A 65 14.609 3.562 2.826 1.00 0.00 S ATOM 0 H CYS A 65 15.116 2.341 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 65 14.499 4.942 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.247 3.149 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 65 14.633 2.077 0.933 1.00 0.00 H new ATOM 0 HG CYS A 65 14.171 4.767 3.040 1.00 0.00 H new ATOM 963 N GLY A 66 16.633 5.514 1.115 1.00 0.00 N ATOM 964 CA GLY A 66 17.933 5.913 1.622 1.00 0.00 C ATOM 965 C GLY A 66 18.905 6.265 0.513 1.00 0.00 C ATOM 966 O GLY A 66 19.928 5.602 0.341 1.00 0.00 O ATOM 0 H GLY A 66 15.902 6.219 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.814 6.772 2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.349 5.104 2.223 1.00 0.00 H new