USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 CYS SG : rot 120:sc= 0.415 USER MOD Set 1.2: A 49 CYS SG : rot -37:sc= -0.371 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -6.31! C(o=-7.3!,f=-7.9!) USER MOD Set 1.4: A 65 CYS SG : rot 84:sc= -0.998 USER MOD Set 2.1: A 21 GLN : amide:sc= -3.74! C(o=-3.8!,f=-7.5!) USER MOD Set 2.2: A 22 HIS : no HD1:sc= -0.0988 K(o=-3.8,f=-4.6) USER MOD Set 2.3: A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 20 CYS SG : rot -166:sc= 0.399 USER MOD Set 3.2: A 23 CYS SG : rot 180:sc= -1.28 USER MOD Set 3.3: A 35 HIS : no HD1:sc= -1.58 X(o=-3.2,f=-3.5) USER MOD Set 3.4: A 39 CYS SG : rot 128:sc= -0.775 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+ 180:sc= 0 (180deg=0) 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.717 -9.524 4.323 1.00 0.00 N ATOM 211 CA LEU A 17 -17.741 -8.449 4.464 1.00 0.00 C ATOM 212 C LEU A 17 -16.389 -8.862 3.891 1.00 0.00 C ATOM 213 O LEU A 17 -16.012 -10.032 3.945 1.00 0.00 O ATOM 214 CB LEU A 17 -17.588 -8.063 5.936 1.00 0.00 C ATOM 215 CG LEU A 17 -18.808 -7.414 6.591 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.696 -7.474 8.106 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.962 -5.974 6.122 1.00 0.00 C ATOM 0 HA LEU A 17 -18.103 -7.587 3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.331 -8.959 6.501 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.745 -7.378 6.025 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.696 -7.970 6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.573 -7.007 8.554 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.635 -8.514 8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.799 -6.943 8.426 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.835 -5.528 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.072 -5.406 6.392 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.090 -5.956 5.040 1.00 0.00 H new ATOM 229 N ALA A 18 -15.663 -7.892 3.345 1.00 0.00 N ATOM 230 CA ALA A 18 -14.351 -8.154 2.766 1.00 0.00 C ATOM 231 C ALA A 18 -13.250 -7.469 3.570 1.00 0.00 C ATOM 232 O ALA A 18 -13.473 -6.425 4.183 1.00 0.00 O ATOM 233 CB ALA A 18 -14.312 -7.694 1.316 1.00 0.00 C ATOM 0 H ALA A 18 -15.961 -6.918 3.291 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.175 -9.229 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.326 -7.896 0.897 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.067 -8.232 0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.514 -6.624 1.268 1.00 0.00 H new ATOM 239 N VAL A 19 -12.061 -8.064 3.563 1.00 0.00 N ATOM 240 CA VAL A 19 -10.925 -7.511 4.290 1.00 0.00 C ATOM 241 C VAL A 19 -9.867 -6.975 3.332 1.00 0.00 C ATOM 242 O VAL A 19 -9.512 -7.630 2.353 1.00 0.00 O ATOM 243 CB VAL A 19 -10.282 -8.565 5.211 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.073 -7.982 5.927 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.301 -9.092 6.210 1.00 0.00 C ATOM 0 H VAL A 19 -11.860 -8.929 3.062 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.307 -6.692 4.899 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.943 -9.400 4.598 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.632 -8.741 6.573 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.336 -7.658 5.192 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.384 -7.129 6.530 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.830 -9.836 6.853 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.672 -8.268 6.820 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.132 -9.550 5.674 1.00 0.00 H new ATOM 255 N CYS A 20 -9.367 -5.778 3.622 1.00 0.00 N ATOM 256 CA CYS A 20 -8.349 -5.152 2.787 1.00 0.00 C ATOM 257 C CYS A 20 -7.050 -5.953 2.821 1.00 0.00 C ATOM 258 O CYS A 20 -6.832 -6.761 3.723 1.00 0.00 O ATOM 259 CB CYS A 20 -8.089 -3.718 3.252 1.00 0.00 C ATOM 260 SG CYS A 20 -7.085 -2.732 2.096 1.00 0.00 S ATOM 0 H CYS A 20 -9.651 -5.222 4.429 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.717 -5.133 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.045 -3.218 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.587 -3.746 4.219 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.668 -1.655 2.693 1.00 0.00 H new ATOM 265 N GLN A 21 -6.193 -5.721 1.832 1.00 0.00 N ATOM 266 CA GLN A 21 -4.916 -6.421 1.748 1.00 0.00 C ATOM 267 C GLN A 21 -3.773 -5.525 2.215 1.00 0.00 C ATOM 268 O GLN A 21 -2.700 -6.009 2.578 1.00 0.00 O ATOM 269 CB GLN A 21 -4.660 -6.889 0.315 1.00 0.00 C ATOM 270 CG GLN A 21 -4.366 -5.754 -0.653 1.00 0.00 C ATOM 271 CD GLN A 21 -2.886 -5.437 -0.747 1.00 0.00 C ATOM 272 OE1 GLN A 21 -2.152 -5.548 0.235 1.00 0.00 O ATOM 273 NE2 GLN A 21 -2.440 -5.039 -1.933 1.00 0.00 N ATOM 0 H GLN A 21 -6.359 -5.054 1.078 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.963 -7.291 2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.820 -7.584 0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.531 -7.441 -0.039 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.741 -6.018 -1.642 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.906 -4.862 -0.336 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.084 -4.961 -2.720 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.453 -4.811 -2.057 1.00 0.00 H new ATOM 282 N HIS A 22 -4.010 -4.217 2.203 1.00 0.00 N ATOM 283 CA HIS A 22 -2.999 -3.254 2.626 1.00 0.00 C ATOM 284 C HIS A 22 -3.024 -3.070 4.140 1.00 0.00 C ATOM 285 O HIS A 22 -2.023 -3.296 4.820 1.00 0.00 O ATOM 286 CB HIS A 22 -3.225 -1.910 1.933 1.00 0.00 C ATOM 287 CG HIS A 22 -3.059 -1.967 0.445 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.839 -1.829 -0.181 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.968 -2.150 -0.540 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.005 -1.923 -1.489 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.288 -2.119 -1.733 1.00 0.00 N ATOM 0 H HIS A 22 -4.892 -3.800 1.905 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.021 -3.642 2.341 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.229 -1.555 2.165 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.527 -1.179 2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.031 -2.294 -0.412 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.224 -1.852 -2.232 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.706 -2.229 -2.657 1.00 0.00 H new ATOM 299 N CYS A 23 -4.174 -2.656 4.662 1.00 0.00 N ATOM 300 CA CYS A 23 -4.329 -2.440 6.096 1.00 0.00 C ATOM 301 C CYS A 23 -4.735 -3.732 6.800 1.00 0.00 C ATOM 302 O CYS A 23 -4.420 -3.937 7.972 1.00 0.00 O ATOM 303 CB CYS A 23 -5.374 -1.354 6.358 1.00 0.00 C ATOM 304 SG CYS A 23 -7.060 -1.801 5.833 1.00 0.00 S ATOM 0 H CYS A 23 -5.012 -2.463 4.114 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.368 -2.116 6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.386 -1.126 7.424 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.073 -0.443 5.840 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.871 -0.820 6.097 1.00 0.00 H new ATOM 309 N ASP A 24 -5.435 -4.599 6.076 1.00 0.00 N ATOM 310 CA ASP A 24 -5.883 -5.871 6.630 1.00 0.00 C ATOM 311 C ASP A 24 -6.942 -5.653 7.706 1.00 0.00 C ATOM 312 O ASP A 24 -6.915 -6.293 8.758 1.00 0.00 O ATOM 313 CB ASP A 24 -4.698 -6.643 7.213 1.00 0.00 C ATOM 314 CG ASP A 24 -4.956 -8.135 7.281 1.00 0.00 C ATOM 315 OD1 ASP A 24 -5.824 -8.551 8.078 1.00 0.00 O ATOM 316 OD2 ASP A 24 -4.291 -8.888 6.539 1.00 0.00 O ATOM 0 H ASP A 24 -5.704 -4.444 5.104 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.326 -6.454 5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.813 -6.458 6.605 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.481 -6.269 8.214 1.00 0.00 H new ATOM 321 N LEU A 25 -7.874 -4.745 7.436 1.00 0.00 N ATOM 322 CA LEU A 25 -8.943 -4.441 8.381 1.00 0.00 C ATOM 323 C LEU A 25 -10.295 -4.892 7.837 1.00 0.00 C ATOM 324 O LEU A 25 -10.485 -4.992 6.626 1.00 0.00 O ATOM 325 CB LEU A 25 -8.975 -2.941 8.679 1.00 0.00 C ATOM 326 CG LEU A 25 -9.599 -2.536 10.015 1.00 0.00 C ATOM 327 CD1 LEU A 25 -8.716 -2.976 11.172 1.00 0.00 C ATOM 328 CD2 LEU A 25 -9.831 -1.032 10.061 1.00 0.00 C ATOM 0 H LEU A 25 -7.911 -4.207 6.570 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.744 -4.985 9.305 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.953 -2.563 8.648 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.523 -2.443 7.879 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.563 -3.036 10.110 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.176 -2.679 12.114 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.601 -4.060 11.150 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.737 -2.505 11.082 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.276 -0.762 11.019 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.880 -0.513 9.943 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.504 -0.743 9.254 1.00 0.00 H new ATOM 340 N GLU A 26 -11.231 -5.161 8.742 1.00 0.00 N ATOM 341 CA GLU A 26 -12.565 -5.600 8.353 1.00 0.00 C ATOM 342 C GLU A 26 -13.403 -4.423 7.861 1.00 0.00 C ATOM 343 O GLU A 26 -13.590 -3.438 8.576 1.00 0.00 O ATOM 344 CB GLU A 26 -13.266 -6.283 9.529 1.00 0.00 C ATOM 345 CG GLU A 26 -14.531 -7.026 9.136 1.00 0.00 C ATOM 346 CD GLU A 26 -15.136 -7.801 10.291 1.00 0.00 C ATOM 347 OE1 GLU A 26 -14.975 -7.362 11.449 1.00 0.00 O ATOM 348 OE2 GLU A 26 -15.770 -8.846 10.036 1.00 0.00 O ATOM 0 H GLU A 26 -11.090 -5.082 9.749 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.460 -6.316 7.538 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.574 -6.983 9.996 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.514 -5.532 10.279 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.264 -6.313 8.758 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.306 -7.713 8.321 1.00 0.00 H new ATOM 355 N LEU A 27 -13.905 -4.533 6.636 1.00 0.00 N ATOM 356 CA LEU A 27 -14.723 -3.478 6.047 1.00 0.00 C ATOM 357 C LEU A 27 -15.779 -4.064 5.115 1.00 0.00 C ATOM 358 O LEU A 27 -15.757 -5.256 4.808 1.00 0.00 O ATOM 359 CB LEU A 27 -13.842 -2.490 5.281 1.00 0.00 C ATOM 360 CG LEU A 27 -13.270 -1.329 6.096 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.921 -1.707 6.688 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.146 -0.082 5.233 1.00 0.00 C ATOM 0 H LEU A 27 -13.760 -5.342 6.031 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.230 -2.952 6.855 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.012 -3.041 4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.425 -2.077 4.458 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.955 -1.112 6.915 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.529 -0.869 7.265 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.039 -2.572 7.340 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.226 -1.951 5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.737 0.734 5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.482 -0.285 4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.130 0.200 4.858 1.00 0.00 H new ATOM 374 N SER A 28 -16.701 -3.218 4.667 1.00 0.00 N ATOM 375 CA SER A 28 -17.766 -3.652 3.771 1.00 0.00 C ATOM 376 C SER A 28 -17.259 -3.757 2.336 1.00 0.00 C ATOM 377 O SER A 28 -16.325 -3.058 1.943 1.00 0.00 O ATOM 378 CB SER A 28 -18.946 -2.680 3.838 1.00 0.00 C ATOM 379 OG SER A 28 -20.029 -3.138 3.047 1.00 0.00 O ATOM 0 H SER A 28 -16.732 -2.228 4.910 1.00 0.00 H new ATOM 0 HA SER A 28 -18.099 -4.639 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.270 -2.567 4.873 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.630 -1.695 3.493 1.00 0.00 H new ATOM 0 HG SER A 28 -20.771 -2.501 3.108 1.00 0.00 H new ATOM 385 N ILE A 29 -17.883 -4.635 1.557 1.00 0.00 N ATOM 386 CA ILE A 29 -17.497 -4.830 0.165 1.00 0.00 C ATOM 387 C ILE A 29 -17.880 -3.625 -0.686 1.00 0.00 C ATOM 388 O ILE A 29 -17.216 -3.314 -1.676 1.00 0.00 O ATOM 389 CB ILE A 29 -18.151 -6.092 -0.428 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.585 -6.380 -1.820 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.662 -5.927 -0.489 1.00 0.00 C ATOM 392 CD1 ILE A 29 -16.368 -7.278 -1.804 1.00 0.00 C ATOM 0 H ILE A 29 -18.658 -5.222 1.866 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.414 -4.951 0.152 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.923 -6.939 0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.360 -6.844 -2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -17.324 -5.437 -2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.110 -6.827 -0.910 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -20.051 -5.765 0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.909 -5.071 -1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.021 -7.439 -2.825 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -15.576 -6.807 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -16.629 -8.236 -1.354 1.00 0.00 H new ATOM 404 N LEU A 30 -18.954 -2.948 -0.294 1.00 0.00 N ATOM 405 CA LEU A 30 -19.425 -1.774 -1.020 1.00 0.00 C ATOM 406 C LEU A 30 -18.388 -0.656 -0.980 1.00 0.00 C ATOM 407 O LEU A 30 -18.113 -0.012 -1.993 1.00 0.00 O ATOM 408 CB LEU A 30 -20.747 -1.280 -0.429 1.00 0.00 C ATOM 409 CG LEU A 30 -22.018 -1.872 -1.039 1.00 0.00 C ATOM 410 CD1 LEU A 30 -21.948 -1.835 -2.558 1.00 0.00 C ATOM 411 CD2 LEU A 30 -22.233 -3.296 -0.547 1.00 0.00 C ATOM 0 H LEU A 30 -19.515 -3.192 0.522 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.583 -2.061 -2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.747 -1.495 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.787 -0.196 -0.536 1.00 0.00 H new ATOM 0 HG LEU A 30 -22.867 -1.267 -0.720 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.861 -2.260 -2.975 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.843 -0.803 -2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -21.090 -2.415 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -23.142 -3.701 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -21.382 -3.913 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -22.329 -3.295 0.539 1.00 0.00 H new ATOM 423 N LYS A 31 -17.813 -0.431 0.196 1.00 0.00 N ATOM 424 CA LYS A 31 -16.803 0.606 0.370 1.00 0.00 C ATOM 425 C LYS A 31 -15.426 0.100 -0.048 1.00 0.00 C ATOM 426 O LYS A 31 -14.649 0.825 -0.670 1.00 0.00 O ATOM 427 CB LYS A 31 -16.766 1.073 1.826 1.00 0.00 C ATOM 428 CG LYS A 31 -17.970 1.908 2.228 1.00 0.00 C ATOM 429 CD LYS A 31 -18.182 1.893 3.732 1.00 0.00 C ATOM 430 CE LYS A 31 -19.175 2.961 4.166 1.00 0.00 C ATOM 431 NZ LYS A 31 -19.920 2.561 5.392 1.00 0.00 N ATOM 0 H LYS A 31 -18.030 -0.954 1.045 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.070 1.448 -0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.706 0.201 2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -15.859 1.656 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.831 2.935 1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.861 1.526 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.544 0.912 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.229 2.054 4.236 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.645 3.895 4.352 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.881 3.150 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -20.586 3.315 5.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.446 1.683 5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.249 2.405 6.171 1.00 0.00 H new ATOM 445 N LEU A 32 -15.131 -1.149 0.297 1.00 0.00 N ATOM 446 CA LEU A 32 -13.847 -1.753 -0.044 1.00 0.00 C ATOM 447 C LEU A 32 -13.343 -1.239 -1.388 1.00 0.00 C ATOM 448 O LEU A 32 -12.198 -0.801 -1.508 1.00 0.00 O ATOM 449 CB LEU A 32 -13.973 -3.277 -0.083 1.00 0.00 C ATOM 450 CG LEU A 32 -12.758 -4.038 -0.614 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.690 -4.157 0.462 1.00 0.00 C ATOM 452 CD2 LEU A 32 -13.168 -5.415 -1.116 1.00 0.00 C ATOM 0 H LEU A 32 -15.763 -1.763 0.812 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.126 -1.473 0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.185 -3.630 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.835 -3.535 -0.698 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.340 -3.478 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.833 -4.702 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.375 -3.161 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.096 -4.694 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.290 -5.942 -1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.611 -5.983 -0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.896 -5.307 -1.920 1.00 0.00 H new ATOM 464 N LYS A 33 -14.205 -1.293 -2.398 1.00 0.00 N ATOM 465 CA LYS A 33 -13.850 -0.830 -3.734 1.00 0.00 C ATOM 466 C LYS A 33 -13.108 0.502 -3.669 1.00 0.00 C ATOM 467 O LYS A 33 -12.017 0.642 -4.219 1.00 0.00 O ATOM 468 CB LYS A 33 -15.105 -0.685 -4.597 1.00 0.00 C ATOM 469 CG LYS A 33 -14.814 -0.593 -6.084 1.00 0.00 C ATOM 470 CD LYS A 33 -14.560 -1.964 -6.689 1.00 0.00 C ATOM 471 CE LYS A 33 -15.858 -2.637 -7.108 1.00 0.00 C ATOM 472 NZ LYS A 33 -16.267 -2.244 -8.485 1.00 0.00 N ATOM 0 H LYS A 33 -15.156 -1.653 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.191 -1.572 -4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.761 -1.537 -4.416 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.648 0.207 -4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -15.655 -0.121 -6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.945 0.044 -6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -13.904 -1.865 -7.554 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -14.040 -2.592 -5.965 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -15.738 -3.719 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -16.648 -2.372 -6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -17.156 -2.724 -8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -16.406 -1.214 -8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -15.525 -2.519 -9.160 1.00 0.00 H new ATOM 486 N GLU A 34 -13.709 1.476 -2.992 1.00 0.00 N ATOM 487 CA GLU A 34 -13.103 2.795 -2.855 1.00 0.00 C ATOM 488 C GLU A 34 -12.000 2.781 -1.801 1.00 0.00 C ATOM 489 O GLU A 34 -10.881 3.230 -2.052 1.00 0.00 O ATOM 490 CB GLU A 34 -14.166 3.832 -2.483 1.00 0.00 C ATOM 491 CG GLU A 34 -13.678 5.267 -2.585 1.00 0.00 C ATOM 492 CD GLU A 34 -13.714 5.796 -4.006 1.00 0.00 C ATOM 493 OE1 GLU A 34 -14.702 5.516 -4.717 1.00 0.00 O ATOM 494 OE2 GLU A 34 -12.755 6.489 -4.406 1.00 0.00 O ATOM 0 H GLU A 34 -14.613 1.376 -2.531 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.661 3.065 -3.814 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.030 3.704 -3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.504 3.644 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.294 5.902 -1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.658 5.328 -2.204 1.00 0.00 H new ATOM 501 N HIS A 35 -12.323 2.263 -0.621 1.00 0.00 N ATOM 502 CA HIS A 35 -11.360 2.190 0.472 1.00 0.00 C ATOM 503 C HIS A 35 -10.020 1.652 -0.020 1.00 0.00 C ATOM 504 O HIS A 35 -9.011 2.357 0.007 1.00 0.00 O ATOM 505 CB HIS A 35 -11.898 1.302 1.596 1.00 0.00 C ATOM 506 CG HIS A 35 -10.831 0.772 2.503 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.501 1.364 3.704 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.017 -0.303 2.379 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.531 0.677 4.279 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.219 -0.339 3.496 1.00 0.00 N ATOM 0 H HIS A 35 -13.244 1.887 -0.397 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.208 3.198 0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.615 1.872 2.187 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.440 0.464 1.158 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.999 -1.002 1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.071 0.907 5.229 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.501 -1.038 3.689 1.00 0.00 H new ATOM 518 N GLU A 36 -10.018 0.400 -0.467 1.00 0.00 N ATOM 519 CA GLU A 36 -8.801 -0.231 -0.963 1.00 0.00 C ATOM 520 C GLU A 36 -7.913 0.785 -1.676 1.00 0.00 C ATOM 521 O GLU A 36 -6.698 0.812 -1.475 1.00 0.00 O ATOM 522 CB GLU A 36 -9.146 -1.379 -1.914 1.00 0.00 C ATOM 523 CG GLU A 36 -8.121 -2.500 -1.913 1.00 0.00 C ATOM 524 CD GLU A 36 -8.079 -3.254 -3.228 1.00 0.00 C ATOM 525 OE1 GLU A 36 -9.104 -3.257 -3.942 1.00 0.00 O ATOM 526 OE2 GLU A 36 -7.023 -3.841 -3.543 1.00 0.00 O ATOM 0 H GLU A 36 -10.845 -0.197 -0.496 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.254 -0.629 -0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -10.119 -1.787 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.240 -0.985 -2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.135 -2.085 -1.705 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.351 -3.196 -1.106 1.00 0.00 H new ATOM 533 N ASP A 37 -8.527 1.617 -2.509 1.00 0.00 N ATOM 534 CA ASP A 37 -7.794 2.635 -3.252 1.00 0.00 C ATOM 535 C ASP A 37 -7.144 3.638 -2.303 1.00 0.00 C ATOM 536 O ASP A 37 -5.924 3.805 -2.301 1.00 0.00 O ATOM 537 CB ASP A 37 -8.728 3.362 -4.220 1.00 0.00 C ATOM 538 CG ASP A 37 -7.982 4.292 -5.156 1.00 0.00 C ATOM 539 OD1 ASP A 37 -6.882 4.752 -4.784 1.00 0.00 O ATOM 540 OD2 ASP A 37 -8.497 4.560 -6.262 1.00 0.00 O ATOM 0 H ASP A 37 -9.531 1.607 -2.687 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.008 2.139 -3.821 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.281 2.628 -4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.461 3.935 -3.652 1.00 0.00 H new ATOM 545 N TYR A 38 -7.966 4.303 -1.500 1.00 0.00 N ATOM 546 CA TYR A 38 -7.472 5.291 -0.549 1.00 0.00 C ATOM 547 C TYR A 38 -6.396 4.692 0.351 1.00 0.00 C ATOM 548 O TYR A 38 -5.316 5.261 0.512 1.00 0.00 O ATOM 549 CB TYR A 38 -8.623 5.830 0.303 1.00 0.00 C ATOM 550 CG TYR A 38 -8.404 7.245 0.791 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.289 7.574 1.550 1.00 0.00 C ATOM 552 CD2 TYR A 38 -9.313 8.252 0.491 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.086 8.865 1.999 1.00 0.00 C ATOM 554 CE2 TYR A 38 -9.118 9.546 0.933 1.00 0.00 C ATOM 555 CZ TYR A 38 -8.003 9.847 1.687 1.00 0.00 C ATOM 556 OH TYR A 38 -7.803 11.135 2.131 1.00 0.00 O ATOM 0 H TYR A 38 -8.978 4.176 -1.489 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.031 6.112 -1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.543 5.794 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.765 5.176 1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.568 6.808 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.188 8.019 -0.098 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.215 9.104 2.591 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.834 10.317 0.690 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.539 11.705 1.824 1.00 0.00 H new ATOM 566 N CYS A 39 -6.699 3.537 0.935 1.00 0.00 N ATOM 567 CA CYS A 39 -5.759 2.857 1.819 1.00 0.00 C ATOM 568 C CYS A 39 -4.321 3.082 1.360 1.00 0.00 C ATOM 569 O CYS A 39 -3.492 3.596 2.110 1.00 0.00 O ATOM 570 CB CYS A 39 -6.063 1.359 1.865 1.00 0.00 C ATOM 571 SG CYS A 39 -5.630 0.560 3.444 1.00 0.00 S ATOM 0 H CYS A 39 -7.588 3.052 0.812 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.872 3.275 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.125 1.209 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.521 0.864 1.059 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.658 -0.095 3.895 1.00 0.00 H new ATOM 576 N GLY A 40 -4.033 2.692 0.122 1.00 0.00 N ATOM 577 CA GLY A 40 -2.695 2.859 -0.416 1.00 0.00 C ATOM 578 C GLY A 40 -2.200 4.287 -0.305 1.00 0.00 C ATOM 579 O GLY A 40 -1.088 4.531 0.164 1.00 0.00 O ATOM 0 H GLY A 40 -4.702 2.264 -0.518 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.009 2.198 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.687 2.555 -1.463 1.00 0.00 H new ATOM 583 N ALA A 41 -3.026 5.233 -0.739 1.00 0.00 N ATOM 584 CA ALA A 41 -2.665 6.645 -0.686 1.00 0.00 C ATOM 585 C ALA A 41 -2.178 7.035 0.705 1.00 0.00 C ATOM 586 O ALA A 41 -1.228 7.804 0.847 1.00 0.00 O ATOM 587 CB ALA A 41 -3.850 7.507 -1.094 1.00 0.00 C ATOM 0 H ALA A 41 -3.949 5.048 -1.131 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.848 6.813 -1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.567 8.559 -1.050 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.151 7.254 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.682 7.327 -0.414 1.00 0.00 H new ATOM 593 N ARG A 42 -2.837 6.501 1.729 1.00 0.00 N ATOM 594 CA ARG A 42 -2.471 6.796 3.109 1.00 0.00 C ATOM 595 C ARG A 42 -0.990 6.520 3.351 1.00 0.00 C ATOM 596 O ARG A 42 -0.351 5.790 2.592 1.00 0.00 O ATOM 597 CB ARG A 42 -3.320 5.963 4.073 1.00 0.00 C ATOM 598 CG ARG A 42 -4.798 6.316 4.043 1.00 0.00 C ATOM 599 CD ARG A 42 -5.148 7.340 5.111 1.00 0.00 C ATOM 600 NE ARG A 42 -4.829 6.861 6.454 1.00 0.00 N ATOM 601 CZ ARG A 42 -4.748 7.654 7.517 1.00 0.00 C ATOM 602 NH1 ARG A 42 -4.962 8.956 7.394 1.00 0.00 N ATOM 603 NH2 ARG A 42 -4.453 7.143 8.705 1.00 0.00 N ATOM 0 H ARG A 42 -3.626 5.863 1.629 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.659 7.854 3.290 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.202 4.907 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.943 6.099 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.059 6.709 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.392 5.414 4.193 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.605 8.265 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.211 7.576 5.053 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.659 5.863 6.583 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.190 9.351 6.482 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.899 9.563 8.212 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.288 6.141 8.803 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.391 7.752 9.521 1.00 0.00 H new ATOM 617 N THR A 43 -0.449 7.109 4.412 1.00 0.00 N ATOM 618 CA THR A 43 0.956 6.929 4.753 1.00 0.00 C ATOM 619 C THR A 43 1.111 6.262 6.115 1.00 0.00 C ATOM 620 O THR A 43 0.214 6.330 6.954 1.00 0.00 O ATOM 621 CB THR A 43 1.709 8.273 4.764 1.00 0.00 C ATOM 622 OG1 THR A 43 1.037 9.204 5.621 1.00 0.00 O ATOM 623 CG2 THR A 43 1.808 8.850 3.360 1.00 0.00 C ATOM 0 H THR A 43 -0.963 7.716 5.051 1.00 0.00 H new ATOM 0 HA THR A 43 1.387 6.286 3.985 1.00 0.00 H new ATOM 0 HB THR A 43 2.717 8.096 5.139 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.523 10.055 5.624 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.344 9.799 3.393 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.345 8.153 2.717 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.806 9.013 2.962 1.00 0.00 H new ATOM 631 N GLU A 44 2.255 5.619 6.328 1.00 0.00 N ATOM 632 CA GLU A 44 2.525 4.940 7.589 1.00 0.00 C ATOM 633 C GLU A 44 3.959 5.193 8.047 1.00 0.00 C ATOM 634 O GLU A 44 4.903 5.067 7.266 1.00 0.00 O ATOM 635 CB GLU A 44 2.282 3.436 7.447 1.00 0.00 C ATOM 636 CG GLU A 44 0.811 3.062 7.377 1.00 0.00 C ATOM 637 CD GLU A 44 0.577 1.576 7.569 1.00 0.00 C ATOM 638 OE1 GLU A 44 0.625 1.113 8.729 1.00 0.00 O ATOM 639 OE2 GLU A 44 0.348 0.875 6.561 1.00 0.00 O ATOM 0 H GLU A 44 3.009 5.554 5.644 1.00 0.00 H new ATOM 0 HA GLU A 44 1.845 5.341 8.341 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.782 3.079 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.740 2.921 8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.263 3.614 8.141 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.408 3.368 6.412 1.00 0.00 H new ATOM 646 N LEU A 45 4.114 5.550 9.317 1.00 0.00 N ATOM 647 CA LEU A 45 5.432 5.822 9.880 1.00 0.00 C ATOM 648 C LEU A 45 6.299 4.567 9.868 1.00 0.00 C ATOM 649 O LEU A 45 5.841 3.480 10.221 1.00 0.00 O ATOM 650 CB LEU A 45 5.299 6.349 11.310 1.00 0.00 C ATOM 651 CG LEU A 45 6.403 7.295 11.782 1.00 0.00 C ATOM 652 CD1 LEU A 45 7.757 6.605 11.725 1.00 0.00 C ATOM 653 CD2 LEU A 45 6.414 8.564 10.943 1.00 0.00 C ATOM 0 H LEU A 45 3.343 5.658 9.977 1.00 0.00 H new ATOM 0 HA LEU A 45 5.914 6.580 9.263 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.343 6.866 11.398 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.264 5.496 11.988 1.00 0.00 H new ATOM 0 HG LEU A 45 6.201 7.570 12.817 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.531 7.294 12.065 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.745 5.726 12.370 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.967 6.300 10.700 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.206 9.225 11.294 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.591 8.308 9.898 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.453 9.069 11.035 1.00 0.00 H new ATOM 665 N CYS A 46 7.553 4.724 9.460 1.00 0.00 N ATOM 666 CA CYS A 46 8.486 3.605 9.403 1.00 0.00 C ATOM 667 C CYS A 46 9.291 3.501 10.695 1.00 0.00 C ATOM 668 O CYS A 46 9.479 4.490 11.403 1.00 0.00 O ATOM 669 CB CYS A 46 9.432 3.763 8.211 1.00 0.00 C ATOM 670 SG CYS A 46 10.568 2.359 7.972 1.00 0.00 S ATOM 0 H CYS A 46 7.947 5.617 9.163 1.00 0.00 H new ATOM 0 HA CYS A 46 7.908 2.689 9.281 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.840 3.895 7.306 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.018 4.672 8.344 1.00 0.00 H new ATOM 0 HG CYS A 46 10.368 1.833 6.800 1.00 0.00 H new ATOM 675 N GLY A 47 9.764 2.296 10.996 1.00 0.00 N ATOM 676 CA GLY A 47 10.543 2.084 12.202 1.00 0.00 C ATOM 677 C GLY A 47 12.034 2.201 11.956 1.00 0.00 C ATOM 678 O GLY A 47 12.796 2.523 12.867 1.00 0.00 O ATOM 0 H GLY A 47 9.622 1.462 10.426 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.244 2.811 12.957 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.321 1.096 12.606 1.00 0.00 H new ATOM 682 N ASN A 48 12.452 1.935 10.723 1.00 0.00 N ATOM 683 CA ASN A 48 13.863 2.010 10.361 1.00 0.00 C ATOM 684 C ASN A 48 14.327 3.461 10.275 1.00 0.00 C ATOM 685 O ASN A 48 15.232 3.879 10.997 1.00 0.00 O ATOM 686 CB ASN A 48 14.106 1.304 9.025 1.00 0.00 C ATOM 687 CG ASN A 48 14.164 -0.204 9.170 1.00 0.00 C ATOM 688 OD1 ASN A 48 15.238 -0.804 9.118 1.00 0.00 O ATOM 689 ND2 ASN A 48 13.004 -0.825 9.353 1.00 0.00 N ATOM 0 H ASN A 48 11.834 1.666 9.958 1.00 0.00 H new ATOM 0 HA ASN A 48 14.439 1.509 11.139 1.00 0.00 H new ATOM 0 HB2 ASN A 48 13.311 1.569 8.327 1.00 0.00 H new ATOM 0 HB3 ASN A 48 15.041 1.661 8.593 1.00 0.00 H new ATOM 0 HD21 ASN A 48 12.979 -1.839 9.457 1.00 0.00 H new ATOM 0 HD22 ASN A 48 12.138 -0.287 9.390 1.00 0.00 H new ATOM 696 N CYS A 49 13.700 4.224 9.386 1.00 0.00 N ATOM 697 CA CYS A 49 14.047 5.629 9.204 1.00 0.00 C ATOM 698 C CYS A 49 13.232 6.516 10.141 1.00 0.00 C ATOM 699 O CYS A 49 13.786 7.309 10.901 1.00 0.00 O ATOM 700 CB CYS A 49 13.812 6.049 7.752 1.00 0.00 C ATOM 701 SG CYS A 49 12.217 5.497 7.066 1.00 0.00 S ATOM 0 H CYS A 49 12.949 3.893 8.780 1.00 0.00 H new ATOM 0 HA CYS A 49 15.103 5.752 9.444 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.867 7.136 7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.618 5.651 7.135 1.00 0.00 H new ATOM 0 HG CYS A 49 11.939 4.310 7.516 1.00 0.00 H new ATOM 706 N GLY A 50 11.911 6.376 10.080 1.00 0.00 N ATOM 707 CA GLY A 50 11.040 7.170 10.927 1.00 0.00 C ATOM 708 C GLY A 50 10.292 8.236 10.151 1.00 0.00 C ATOM 709 O GLY A 50 10.107 9.352 10.637 1.00 0.00 O ATOM 0 H GLY A 50 11.428 5.727 9.459 1.00 0.00 H new ATOM 0 HA2 GLY A 50 10.323 6.515 11.422 1.00 0.00 H new ATOM 0 HA3 GLY A 50 11.632 7.643 11.710 1.00 0.00 H new ATOM 713 N ARG A 51 9.861 7.893 8.941 1.00 0.00 N ATOM 714 CA ARG A 51 9.131 8.829 8.096 1.00 0.00 C ATOM 715 C ARG A 51 7.814 8.221 7.622 1.00 0.00 C ATOM 716 O ARG A 51 7.611 7.011 7.710 1.00 0.00 O ATOM 717 CB ARG A 51 9.983 9.232 6.891 1.00 0.00 C ATOM 718 CG ARG A 51 11.353 9.772 7.266 1.00 0.00 C ATOM 719 CD ARG A 51 12.109 10.271 6.045 1.00 0.00 C ATOM 720 NE ARG A 51 12.670 9.174 5.262 1.00 0.00 N ATOM 721 CZ ARG A 51 11.993 8.516 4.328 1.00 0.00 C ATOM 722 NH1 ARG A 51 10.736 8.843 4.061 1.00 0.00 N ATOM 723 NH2 ARG A 51 12.573 7.528 3.658 1.00 0.00 N ATOM 0 H ARG A 51 10.005 6.973 8.524 1.00 0.00 H new ATOM 0 HA ARG A 51 8.908 9.717 8.688 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.109 8.367 6.240 1.00 0.00 H new ATOM 0 HB3 ARG A 51 9.449 9.988 6.316 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.241 10.585 7.983 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.931 8.990 7.759 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.438 10.858 5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.911 10.937 6.363 1.00 0.00 H new ATOM 0 HE ARG A 51 13.635 8.898 5.442 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.287 9.602 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.219 8.336 3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 51 13.540 7.273 3.860 1.00 0.00 H new ATOM 0 HH22 ARG A 51 12.052 7.023 2.941 1.00 0.00 H new ATOM 737 N ASN A 52 6.924 9.070 7.119 1.00 0.00 N ATOM 738 CA ASN A 52 5.626 8.617 6.631 1.00 0.00 C ATOM 739 C ASN A 52 5.700 8.246 5.153 1.00 0.00 C ATOM 740 O ASN A 52 5.932 9.101 4.298 1.00 0.00 O ATOM 741 CB ASN A 52 4.570 9.703 6.845 1.00 0.00 C ATOM 742 CG ASN A 52 4.191 9.862 8.304 1.00 0.00 C ATOM 743 OD1 ASN A 52 4.694 10.748 8.995 1.00 0.00 O ATOM 744 ND2 ASN A 52 3.299 9.000 8.781 1.00 0.00 N ATOM 0 H ASN A 52 7.077 10.075 7.039 1.00 0.00 H new ATOM 0 HA ASN A 52 5.343 7.729 7.196 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.947 10.652 6.465 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.679 9.459 6.266 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.005 9.057 9.756 1.00 0.00 H new ATOM 0 HD22 ASN A 52 2.908 8.281 8.172 1.00 0.00 H new ATOM 751 N VAL A 53 5.498 6.965 4.859 1.00 0.00 N ATOM 752 CA VAL A 53 5.540 6.481 3.484 1.00 0.00 C ATOM 753 C VAL A 53 4.206 5.863 3.079 1.00 0.00 C ATOM 754 O VAL A 53 3.504 5.279 3.905 1.00 0.00 O ATOM 755 CB VAL A 53 6.657 5.439 3.290 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.666 4.927 1.857 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.008 6.031 3.662 1.00 0.00 C ATOM 0 H VAL A 53 5.304 6.244 5.554 1.00 0.00 H new ATOM 0 HA VAL A 53 5.745 7.344 2.850 1.00 0.00 H new ATOM 0 HB VAL A 53 6.462 4.595 3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.462 4.192 1.738 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.706 4.463 1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.837 5.759 1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.786 5.281 3.519 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.214 6.893 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 53 7.993 6.344 4.706 1.00 0.00 H new ATOM 767 N LEU A 54 3.863 5.995 1.803 1.00 0.00 N ATOM 768 CA LEU A 54 2.613 5.448 1.286 1.00 0.00 C ATOM 769 C LEU A 54 2.485 3.966 1.625 1.00 0.00 C ATOM 770 O LEU A 54 3.448 3.207 1.510 1.00 0.00 O ATOM 771 CB LEU A 54 2.535 5.645 -0.229 1.00 0.00 C ATOM 772 CG LEU A 54 2.743 7.074 -0.732 1.00 0.00 C ATOM 773 CD1 LEU A 54 3.377 7.066 -2.114 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.423 7.830 -0.752 1.00 0.00 C ATOM 0 H LEU A 54 4.433 6.476 1.107 1.00 0.00 H new ATOM 0 HA LEU A 54 1.789 5.982 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.282 5.004 -0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.559 5.299 -0.570 1.00 0.00 H new ATOM 0 HG LEU A 54 3.420 7.585 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.517 8.091 -2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.343 6.563 -2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.726 6.538 -2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.590 8.845 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.722 7.321 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.009 7.867 0.256 1.00 0.00 H new ATOM 786 N VAL A 55 1.290 3.561 2.042 1.00 0.00 N ATOM 787 CA VAL A 55 1.035 2.169 2.395 1.00 0.00 C ATOM 788 C VAL A 55 1.437 1.232 1.261 1.00 0.00 C ATOM 789 O VAL A 55 1.961 0.144 1.496 1.00 0.00 O ATOM 790 CB VAL A 55 -0.450 1.939 2.735 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.699 0.479 3.080 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.881 2.847 3.876 1.00 0.00 C ATOM 0 H VAL A 55 0.483 4.177 2.144 1.00 0.00 H new ATOM 0 HA VAL A 55 1.639 1.950 3.275 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.049 2.187 1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.753 0.336 3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.430 -0.147 2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.092 0.200 3.941 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.933 2.672 4.103 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -0.278 2.633 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.742 3.888 3.585 1.00 0.00 H new ATOM 802 N LYS A 56 1.188 1.663 0.029 1.00 0.00 N ATOM 803 CA LYS A 56 1.525 0.865 -1.144 1.00 0.00 C ATOM 804 C LYS A 56 3.036 0.803 -1.344 1.00 0.00 C ATOM 805 O LYS A 56 3.594 -0.263 -1.605 1.00 0.00 O ATOM 806 CB LYS A 56 0.857 1.447 -2.391 1.00 0.00 C ATOM 807 CG LYS A 56 1.211 2.902 -2.648 1.00 0.00 C ATOM 808 CD LYS A 56 0.281 3.530 -3.672 1.00 0.00 C ATOM 809 CE LYS A 56 0.633 4.988 -3.925 1.00 0.00 C ATOM 810 NZ LYS A 56 0.005 5.502 -5.173 1.00 0.00 N ATOM 0 H LYS A 56 0.754 2.561 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 56 1.156 -0.148 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.146 0.853 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.225 1.358 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.156 3.461 -1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.240 2.970 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.339 2.973 -4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.749 3.459 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.307 5.592 -3.079 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.716 5.094 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.269 6.499 -5.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.336 4.942 -5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.029 5.425 -5.098 1.00 0.00 H new ATOM 824 N ASP A 57 3.691 1.952 -1.220 1.00 0.00 N ATOM 825 CA ASP A 57 5.138 2.028 -1.385 1.00 0.00 C ATOM 826 C ASP A 57 5.850 1.173 -0.341 1.00 0.00 C ATOM 827 O ASP A 57 6.844 0.510 -0.639 1.00 0.00 O ATOM 828 CB ASP A 57 5.609 3.479 -1.281 1.00 0.00 C ATOM 829 CG ASP A 57 6.933 3.710 -1.984 1.00 0.00 C ATOM 830 OD1 ASP A 57 7.984 3.396 -1.388 1.00 0.00 O ATOM 831 OD2 ASP A 57 6.916 4.204 -3.131 1.00 0.00 O ATOM 0 H ASP A 57 3.243 2.843 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 57 5.387 1.643 -2.374 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.853 4.135 -1.712 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.706 3.752 -0.230 1.00 0.00 H new ATOM 836 N LEU A 58 5.336 1.194 0.884 1.00 0.00 N ATOM 837 CA LEU A 58 5.923 0.422 1.973 1.00 0.00 C ATOM 838 C LEU A 58 6.441 -0.922 1.471 1.00 0.00 C ATOM 839 O LEU A 58 7.393 -1.477 2.020 1.00 0.00 O ATOM 840 CB LEU A 58 4.891 0.202 3.082 1.00 0.00 C ATOM 841 CG LEU A 58 4.767 1.322 4.115 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.434 1.232 4.842 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.921 1.264 5.105 1.00 0.00 C ATOM 0 H LEU A 58 4.514 1.737 1.148 1.00 0.00 H new ATOM 0 HA LEU A 58 6.764 0.987 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.916 0.053 2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.140 -0.721 3.605 1.00 0.00 H new ATOM 0 HG LEU A 58 4.809 2.278 3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.363 2.037 5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.620 1.323 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.362 0.271 5.352 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.817 2.068 5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.910 0.304 5.621 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.864 1.378 4.571 1.00 0.00 H new ATOM 855 N LYS A 59 5.810 -1.438 0.422 1.00 0.00 N ATOM 856 CA LYS A 59 6.209 -2.715 -0.158 1.00 0.00 C ATOM 857 C LYS A 59 7.691 -2.710 -0.518 1.00 0.00 C ATOM 858 O LYS A 59 8.451 -3.574 -0.078 1.00 0.00 O ATOM 859 CB LYS A 59 5.372 -3.016 -1.404 1.00 0.00 C ATOM 860 CG LYS A 59 3.960 -3.478 -1.091 1.00 0.00 C ATOM 861 CD LYS A 59 3.361 -4.264 -2.245 1.00 0.00 C ATOM 862 CE LYS A 59 2.237 -5.175 -1.775 1.00 0.00 C ATOM 863 NZ LYS A 59 1.056 -4.401 -1.302 1.00 0.00 N ATOM 0 H LYS A 59 5.020 -0.992 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 59 6.036 -3.493 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.323 -2.121 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.875 -3.784 -1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.969 -4.097 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.333 -2.613 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.981 -3.574 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.138 -4.860 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.937 -5.832 -2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.600 -5.813 -0.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.312 -5.058 -0.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.336 -3.792 -0.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.694 -3.811 -2.078 1.00 0.00 H new ATOM 877 N THR A 60 8.098 -1.731 -1.319 1.00 0.00 N ATOM 878 CA THR A 60 9.490 -1.613 -1.737 1.00 0.00 C ATOM 879 C THR A 60 10.163 -0.416 -1.076 1.00 0.00 C ATOM 880 O THR A 60 11.209 0.050 -1.530 1.00 0.00 O ATOM 881 CB THR A 60 9.607 -1.474 -3.267 1.00 0.00 C ATOM 882 OG1 THR A 60 8.916 -0.299 -3.706 1.00 0.00 O ATOM 883 CG2 THR A 60 9.034 -2.697 -3.967 1.00 0.00 C ATOM 0 H THR A 60 7.483 -1.007 -1.692 1.00 0.00 H new ATOM 0 HA THR A 60 9.993 -2.528 -1.423 1.00 0.00 H new ATOM 0 HB THR A 60 10.663 -1.391 -3.523 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.996 -0.217 -4.679 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.128 -2.576 -5.046 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.581 -3.586 -3.653 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.982 -2.807 -3.704 1.00 0.00 H new ATOM 891 N HIS A 61 9.558 0.078 0.000 1.00 0.00 N ATOM 892 CA HIS A 61 10.102 1.221 0.725 1.00 0.00 C ATOM 893 C HIS A 61 11.454 0.879 1.343 1.00 0.00 C ATOM 894 O HIS A 61 12.392 1.676 1.323 1.00 0.00 O ATOM 895 CB HIS A 61 9.128 1.669 1.815 1.00 0.00 C ATOM 896 CG HIS A 61 9.753 2.555 2.849 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.349 3.761 2.546 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.871 2.404 4.189 1.00 0.00 C ATOM 899 CE1 HIS A 61 10.808 4.313 3.655 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.530 3.510 4.666 1.00 0.00 N ATOM 0 H HIS A 61 8.692 -0.295 0.389 1.00 0.00 H new ATOM 0 HA HIS A 61 10.243 2.037 0.016 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.295 2.197 1.352 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.714 0.788 2.305 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.514 1.569 4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.323 5.260 3.723 1.00 0.00 H new ATOM 0 HE2 HIS A 61 10.767 3.683 5.643 1.00 0.00 H new ATOM 908 N PRO A 62 11.558 -0.333 1.908 1.00 0.00 N ATOM 909 CA PRO A 62 12.791 -0.807 2.543 1.00 0.00 C ATOM 910 C PRO A 62 14.019 -0.576 1.669 1.00 0.00 C ATOM 911 O PRO A 62 15.106 -0.295 2.173 1.00 0.00 O ATOM 912 CB PRO A 62 12.541 -2.306 2.728 1.00 0.00 C ATOM 913 CG PRO A 62 11.059 -2.436 2.802 1.00 0.00 C ATOM 914 CD PRO A 62 10.480 -1.334 1.969 1.00 0.00 C ATOM 0 HA PRO A 62 13.000 -0.278 3.473 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.948 -2.881 1.896 1.00 0.00 H new ATOM 0 HB3 PRO A 62 13.017 -2.678 3.635 1.00 0.00 H new ATOM 0 HG2 PRO A 62 10.738 -3.409 2.431 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.716 -2.360 3.834 1.00 0.00 H new ATOM 0 HD2 PRO A 62 10.205 -1.687 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.578 -0.923 2.422 1.00 0.00 H new ATOM 922 N GLU A 63 13.838 -0.696 0.358 1.00 0.00 N ATOM 923 CA GLU A 63 14.933 -0.500 -0.585 1.00 0.00 C ATOM 924 C GLU A 63 15.607 0.851 -0.362 1.00 0.00 C ATOM 925 O GLU A 63 16.797 0.920 -0.054 1.00 0.00 O ATOM 926 CB GLU A 63 14.420 -0.594 -2.023 1.00 0.00 C ATOM 927 CG GLU A 63 13.981 -1.994 -2.422 1.00 0.00 C ATOM 928 CD GLU A 63 15.137 -2.856 -2.891 1.00 0.00 C ATOM 929 OE1 GLU A 63 15.766 -3.520 -2.041 1.00 0.00 O ATOM 930 OE2 GLU A 63 15.412 -2.866 -4.109 1.00 0.00 O ATOM 0 H GLU A 63 12.944 -0.928 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 63 15.669 -1.287 -0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.580 0.090 -2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.205 -0.261 -2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.496 -2.474 -1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.238 -1.925 -3.217 1.00 0.00 H new ATOM 937 N VAL A 64 14.838 1.923 -0.521 1.00 0.00 N ATOM 938 CA VAL A 64 15.360 3.272 -0.337 1.00 0.00 C ATOM 939 C VAL A 64 15.550 3.591 1.142 1.00 0.00 C ATOM 940 O VAL A 64 16.496 4.281 1.523 1.00 0.00 O ATOM 941 CB VAL A 64 14.426 4.326 -0.962 1.00 0.00 C ATOM 942 CG1 VAL A 64 14.207 4.035 -2.439 1.00 0.00 C ATOM 943 CG2 VAL A 64 13.101 4.371 -0.217 1.00 0.00 C ATOM 0 H VAL A 64 13.851 1.884 -0.777 1.00 0.00 H new ATOM 0 HA VAL A 64 16.326 3.309 -0.841 1.00 0.00 H new ATOM 0 HB VAL A 64 14.899 5.304 -0.875 1.00 0.00 H new ATOM 0 HG11 VAL A 64 13.545 4.789 -2.864 1.00 0.00 H new ATOM 0 HG12 VAL A 64 15.164 4.057 -2.960 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.755 3.050 -2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.453 5.121 -0.672 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.620 3.395 -0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 64 13.279 4.630 0.827 1.00 0.00 H new ATOM 953 N CYS A 65 14.644 3.084 1.972 1.00 0.00 N ATOM 954 CA CYS A 65 14.710 3.314 3.410 1.00 0.00 C ATOM 955 C CYS A 65 16.089 2.954 3.955 1.00 0.00 C ATOM 956 O CYS A 65 16.734 2.022 3.476 1.00 0.00 O ATOM 957 CB CYS A 65 13.636 2.496 4.128 1.00 0.00 C ATOM 958 SG CYS A 65 13.837 2.430 5.938 1.00 0.00 S ATOM 0 H CYS A 65 13.855 2.511 1.673 1.00 0.00 H new ATOM 0 HA CYS A 65 14.532 4.374 3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.658 2.918 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.645 1.479 3.735 1.00 0.00 H new ATOM 0 HG CYS A 65 13.296 3.484 6.473 1.00 0.00 H new ATOM 963 N GLY A 66 16.535 3.700 4.962 1.00 0.00 N ATOM 964 CA GLY A 66 17.834 3.444 5.556 1.00 0.00 C ATOM 965 C GLY A 66 18.969 3.623 4.568 1.00 0.00 C ATOM 966 O GLY A 66 19.854 2.773 4.467 1.00 0.00 O ATOM 0 H GLY A 66 16.020 4.477 5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.983 4.116 6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.856 2.428 5.950 1.00 0.00 H new