USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=13 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 139:sc= 0.519 USER MOD Set 1.2: A 48 ASN : amide:sc= -1.03 K(o=-2.5,f=-6.4!) USER MOD Set 1.3: A 49 CYS SG : rot -43:sc= -0.695 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -0.197 K(o=-2.5,f=-3.9) USER MOD Set 1.5: A 65 CYS SG : rot 53:sc= -1.13 USER MOD Set 2.1: A 21 GLN : amide:sc= -1.79! C(o=-1.8!,f=-4.7!) USER MOD Set 2.2: A 22 HIS : no HD1:sc= -0.182 K(o=-1.8,f=-5) USER MOD Set 2.3: A 59 LYS NZ :NH3+ -168:sc= 0.21 (180deg=-0.0034) USER MOD Set 3.1: A 20 CYS SG : rot -164:sc= 0.312 USER MOD Set 3.2: A 23 CYS SG : rot 170:sc= -1.36 USER MOD Set 3.3: A 35 HIS : no HD1:sc= -1.57 X(o=-3.6,f=-3.8) USER MOD Set 3.4: A 39 CYS SG : rot 129:sc= -0.945 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+ -161:sc= -0.0162 (180deg=-0.282) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.3) USER MOD Single : A 56 LYS NZ :NH3+ -134:sc= -0.134 (180deg=-1.51!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.684 -9.796 3.961 1.00 0.00 N ATOM 211 CA LEU A 17 -17.777 -8.675 4.183 1.00 0.00 C ATOM 212 C LEU A 17 -16.444 -8.905 3.478 1.00 0.00 C ATOM 213 O LEU A 17 -16.075 -10.041 3.182 1.00 0.00 O ATOM 214 CB LEU A 17 -17.546 -8.470 5.681 1.00 0.00 C ATOM 215 CG LEU A 17 -18.803 -8.375 6.547 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.519 -8.873 7.956 1.00 0.00 C ATOM 217 CD2 LEU A 17 -19.321 -6.944 6.580 1.00 0.00 C ATOM 0 HA LEU A 17 -18.237 -7.779 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.936 -9.294 6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.965 -7.558 5.817 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.573 -9.009 6.107 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.425 -8.798 8.558 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.195 -9.913 7.916 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.733 -8.265 8.405 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -20.216 -6.895 7.201 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.555 -6.289 6.995 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.564 -6.622 5.568 1.00 0.00 H new ATOM 229 N ALA A 18 -15.725 -7.819 3.214 1.00 0.00 N ATOM 230 CA ALA A 18 -14.431 -7.903 2.548 1.00 0.00 C ATOM 231 C ALA A 18 -13.319 -7.360 3.439 1.00 0.00 C ATOM 232 O ALA A 18 -13.549 -6.483 4.272 1.00 0.00 O ATOM 233 CB ALA A 18 -14.468 -7.148 1.228 1.00 0.00 C ATOM 0 H ALA A 18 -16.017 -6.871 3.451 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.220 -8.953 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.495 -7.219 0.741 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.230 -7.583 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.705 -6.101 1.414 1.00 0.00 H new ATOM 239 N VAL A 19 -12.112 -7.888 3.260 1.00 0.00 N ATOM 240 CA VAL A 19 -10.964 -7.456 4.047 1.00 0.00 C ATOM 241 C VAL A 19 -9.835 -6.964 3.148 1.00 0.00 C ATOM 242 O VAL A 19 -9.570 -7.541 2.093 1.00 0.00 O ATOM 243 CB VAL A 19 -10.436 -8.594 4.940 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.261 -8.113 5.779 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.548 -9.135 5.826 1.00 0.00 C ATOM 0 H VAL A 19 -11.904 -8.616 2.576 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.304 -6.636 4.679 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.087 -9.404 4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.901 -8.931 6.404 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.458 -7.778 5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.581 -7.286 6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.157 -9.938 6.450 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.929 -8.335 6.461 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.355 -9.520 5.203 1.00 0.00 H new ATOM 255 N CYS A 20 -9.171 -5.894 3.573 1.00 0.00 N ATOM 256 CA CYS A 20 -8.069 -5.324 2.808 1.00 0.00 C ATOM 257 C CYS A 20 -6.800 -6.154 2.980 1.00 0.00 C ATOM 258 O CYS A 20 -6.679 -6.931 3.926 1.00 0.00 O ATOM 259 CB CYS A 20 -7.811 -3.880 3.245 1.00 0.00 C ATOM 260 SG CYS A 20 -6.708 -2.952 2.131 1.00 0.00 S ATOM 0 H CYS A 20 -9.377 -5.404 4.444 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.348 -5.334 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.765 -3.357 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.378 -3.886 4.245 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.279 -1.884 2.736 1.00 0.00 H new ATOM 265 N GLN A 21 -5.857 -5.981 2.059 1.00 0.00 N ATOM 266 CA GLN A 21 -4.598 -6.714 2.109 1.00 0.00 C ATOM 267 C GLN A 21 -3.479 -5.837 2.660 1.00 0.00 C ATOM 268 O GLN A 21 -2.448 -6.338 3.110 1.00 0.00 O ATOM 269 CB GLN A 21 -4.224 -7.222 0.715 1.00 0.00 C ATOM 270 CG GLN A 21 -4.203 -6.133 -0.344 1.00 0.00 C ATOM 271 CD GLN A 21 -5.574 -5.863 -0.931 1.00 0.00 C ATOM 272 OE1 GLN A 21 -6.569 -6.457 -0.514 1.00 0.00 O ATOM 273 NE2 GLN A 21 -5.635 -4.963 -1.906 1.00 0.00 N ATOM 0 H GLN A 21 -5.941 -5.340 1.270 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.729 -7.566 2.776 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.242 -7.692 0.760 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.933 -7.994 0.416 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -3.812 -5.214 0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.520 -6.422 -1.143 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.786 -4.494 -2.221 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.531 -4.741 -2.340 1.00 0.00 H new ATOM 282 N HIS A 22 -3.688 -4.525 2.621 1.00 0.00 N ATOM 283 CA HIS A 22 -2.697 -3.577 3.117 1.00 0.00 C ATOM 284 C HIS A 22 -2.881 -3.330 4.612 1.00 0.00 C ATOM 285 O HIS A 22 -1.985 -3.600 5.411 1.00 0.00 O ATOM 286 CB HIS A 22 -2.796 -2.256 2.354 1.00 0.00 C ATOM 287 CG HIS A 22 -2.797 -2.423 0.866 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.643 -2.521 0.119 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.822 -2.509 -0.015 1.00 0.00 C ATOM 290 CE1 HIS A 22 -1.956 -2.660 -1.157 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.273 -2.656 -1.265 1.00 0.00 N ATOM 0 H HIS A 22 -4.535 -4.094 2.251 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.708 -4.007 2.957 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.708 -1.740 2.654 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.960 -1.618 2.639 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.875 -2.469 0.222 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.255 -2.760 -1.973 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.797 -2.747 -2.136 1.00 0.00 H new ATOM 299 N CYS A 23 -4.049 -2.815 4.982 1.00 0.00 N ATOM 300 CA CYS A 23 -4.351 -2.530 6.379 1.00 0.00 C ATOM 301 C CYS A 23 -4.866 -3.779 7.090 1.00 0.00 C ATOM 302 O CYS A 23 -4.725 -3.916 8.305 1.00 0.00 O ATOM 303 CB CYS A 23 -5.387 -1.409 6.480 1.00 0.00 C ATOM 304 SG CYS A 23 -7.021 -1.843 5.800 1.00 0.00 S ATOM 0 H CYS A 23 -4.802 -2.587 4.333 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.430 -2.210 6.866 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.504 -1.130 7.527 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.009 -0.531 5.956 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.882 -0.923 6.119 1.00 0.00 H new ATOM 309 N ASP A 24 -5.461 -4.686 6.323 1.00 0.00 N ATOM 310 CA ASP A 24 -5.996 -5.924 6.878 1.00 0.00 C ATOM 311 C ASP A 24 -7.126 -5.635 7.862 1.00 0.00 C ATOM 312 O ASP A 24 -7.166 -6.194 8.959 1.00 0.00 O ATOM 313 CB ASP A 24 -4.888 -6.716 7.574 1.00 0.00 C ATOM 314 CG ASP A 24 -3.810 -7.172 6.610 1.00 0.00 C ATOM 315 OD1 ASP A 24 -4.161 -7.694 5.531 1.00 0.00 O ATOM 316 OD2 ASP A 24 -2.615 -7.008 6.935 1.00 0.00 O ATOM 0 H ASP A 24 -5.585 -4.587 5.315 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.397 -6.518 6.057 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.438 -6.099 8.352 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.322 -7.586 8.067 1.00 0.00 H new ATOM 321 N LEU A 25 -8.041 -4.759 7.462 1.00 0.00 N ATOM 322 CA LEU A 25 -9.172 -4.395 8.309 1.00 0.00 C ATOM 323 C LEU A 25 -10.485 -4.873 7.698 1.00 0.00 C ATOM 324 O LEU A 25 -10.614 -4.969 6.478 1.00 0.00 O ATOM 325 CB LEU A 25 -9.213 -2.880 8.515 1.00 0.00 C ATOM 326 CG LEU A 25 -10.113 -2.380 9.646 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.472 -2.653 10.998 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.402 -0.895 9.481 1.00 0.00 C ATOM 0 H LEU A 25 -8.022 -4.288 6.558 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.043 -4.883 9.275 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.198 -2.532 8.705 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.541 -2.416 7.585 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.058 -2.921 9.599 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.126 -2.291 11.791 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.317 -3.725 11.117 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.513 -2.139 11.056 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.044 -0.557 10.295 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.466 -0.338 9.502 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.904 -0.726 8.528 1.00 0.00 H new ATOM 340 N GLU A 26 -11.458 -5.168 8.555 1.00 0.00 N ATOM 341 CA GLU A 26 -12.762 -5.634 8.098 1.00 0.00 C ATOM 342 C GLU A 26 -13.654 -4.458 7.710 1.00 0.00 C ATOM 343 O GLU A 26 -13.874 -3.542 8.503 1.00 0.00 O ATOM 344 CB GLU A 26 -13.441 -6.465 9.188 1.00 0.00 C ATOM 345 CG GLU A 26 -14.777 -7.052 8.763 1.00 0.00 C ATOM 346 CD GLU A 26 -15.898 -6.031 8.793 1.00 0.00 C ATOM 347 OE1 GLU A 26 -15.863 -5.137 9.664 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.811 -6.126 7.946 1.00 0.00 O ATOM 0 H GLU A 26 -11.368 -5.093 9.568 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.609 -6.258 7.217 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.775 -7.276 9.483 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.592 -5.840 10.068 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.687 -7.458 7.756 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -15.030 -7.884 9.421 1.00 0.00 H new ATOM 355 N LEU A 27 -14.166 -4.492 6.484 1.00 0.00 N ATOM 356 CA LEU A 27 -15.034 -3.430 5.988 1.00 0.00 C ATOM 357 C LEU A 27 -16.092 -3.988 5.042 1.00 0.00 C ATOM 358 O LEU A 27 -16.040 -5.156 4.657 1.00 0.00 O ATOM 359 CB LEU A 27 -14.207 -2.360 5.273 1.00 0.00 C ATOM 360 CG LEU A 27 -13.618 -1.263 6.160 1.00 0.00 C ATOM 361 CD1 LEU A 27 -12.236 -1.661 6.655 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.555 0.057 5.404 1.00 0.00 C ATOM 0 H LEU A 27 -13.995 -5.243 5.816 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.539 -2.979 6.842 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.389 -2.853 4.747 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.835 -1.890 4.516 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.268 -1.134 7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.833 -0.868 7.285 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.308 -2.582 7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.576 -1.818 5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.133 0.827 6.050 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.927 -0.059 4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.560 0.350 5.099 1.00 0.00 H new ATOM 374 N SER A 28 -17.050 -3.145 4.670 1.00 0.00 N ATOM 375 CA SER A 28 -18.121 -3.555 3.769 1.00 0.00 C ATOM 376 C SER A 28 -17.618 -3.647 2.332 1.00 0.00 C ATOM 377 O SER A 28 -17.067 -2.687 1.793 1.00 0.00 O ATOM 378 CB SER A 28 -19.289 -2.570 3.850 1.00 0.00 C ATOM 379 OG SER A 28 -20.364 -2.985 3.026 1.00 0.00 O ATOM 0 H SER A 28 -17.106 -2.174 4.978 1.00 0.00 H new ATOM 0 HA SER A 28 -18.464 -4.542 4.079 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.629 -2.488 4.882 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.954 -1.579 3.545 1.00 0.00 H new ATOM 0 HG SER A 28 -21.098 -2.340 3.097 1.00 0.00 H new ATOM 385 N ILE A 29 -17.810 -4.810 1.718 1.00 0.00 N ATOM 386 CA ILE A 29 -17.377 -5.028 0.343 1.00 0.00 C ATOM 387 C ILE A 29 -17.697 -3.821 -0.532 1.00 0.00 C ATOM 388 O ILE A 29 -16.944 -3.487 -1.448 1.00 0.00 O ATOM 389 CB ILE A 29 -18.039 -6.279 -0.264 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.658 -6.419 -1.739 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.551 -6.207 -0.106 1.00 0.00 C ATOM 392 CD1 ILE A 29 -16.266 -6.973 -1.953 1.00 0.00 C ATOM 0 H ILE A 29 -18.262 -5.615 2.151 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.298 -5.176 0.372 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.679 -7.158 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.379 -7.070 -2.232 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -17.730 -5.443 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.005 -7.098 -0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.804 -6.150 0.953 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.929 -5.322 -0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.063 -7.045 -3.022 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -15.535 -6.310 -1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -16.195 -7.963 -1.503 1.00 0.00 H new ATOM 404 N LEU A 30 -18.818 -3.169 -0.244 1.00 0.00 N ATOM 405 CA LEU A 30 -19.238 -1.997 -1.003 1.00 0.00 C ATOM 406 C LEU A 30 -18.240 -0.855 -0.839 1.00 0.00 C ATOM 407 O LEU A 30 -17.891 -0.178 -1.806 1.00 0.00 O ATOM 408 CB LEU A 30 -20.628 -1.544 -0.552 1.00 0.00 C ATOM 409 CG LEU A 30 -21.809 -2.124 -1.331 1.00 0.00 C ATOM 410 CD1 LEU A 30 -21.847 -1.560 -2.742 1.00 0.00 C ATOM 411 CD2 LEU A 30 -21.731 -3.644 -1.364 1.00 0.00 C ATOM 0 H LEU A 30 -19.452 -3.432 0.510 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.277 -2.272 -2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.749 -1.804 0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.673 -0.457 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 30 -22.730 -1.838 -0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.694 -1.984 -3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.951 -0.476 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -20.923 -1.815 -3.261 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -22.579 -4.040 -1.922 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -20.803 -3.950 -1.848 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.754 -4.032 -0.346 1.00 0.00 H new ATOM 423 N LYS A 31 -17.783 -0.649 0.391 1.00 0.00 N ATOM 424 CA LYS A 31 -16.822 0.408 0.683 1.00 0.00 C ATOM 425 C LYS A 31 -15.415 -0.003 0.260 1.00 0.00 C ATOM 426 O LYS A 31 -14.655 0.804 -0.277 1.00 0.00 O ATOM 427 CB LYS A 31 -16.839 0.744 2.176 1.00 0.00 C ATOM 428 CG LYS A 31 -18.155 1.336 2.650 1.00 0.00 C ATOM 429 CD LYS A 31 -18.134 2.854 2.598 1.00 0.00 C ATOM 430 CE LYS A 31 -18.240 3.364 1.169 1.00 0.00 C ATOM 431 NZ LYS A 31 -18.550 4.820 1.121 1.00 0.00 N ATOM 0 H LYS A 31 -18.063 -1.200 1.202 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.110 1.292 0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.631 -0.161 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.035 1.448 2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.968 0.961 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.356 1.009 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.959 3.251 3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.213 3.222 3.049 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.303 3.175 0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.017 2.810 0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.614 5.129 0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.457 4.998 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -17.796 5.351 1.601 1.00 0.00 H new ATOM 445 N LEU A 32 -15.074 -1.264 0.503 1.00 0.00 N ATOM 446 CA LEU A 32 -13.759 -1.784 0.146 1.00 0.00 C ATOM 447 C LEU A 32 -13.245 -1.132 -1.134 1.00 0.00 C ATOM 448 O LEU A 32 -12.225 -0.443 -1.126 1.00 0.00 O ATOM 449 CB LEU A 32 -13.819 -3.302 -0.030 1.00 0.00 C ATOM 450 CG LEU A 32 -12.545 -3.968 -0.551 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.630 -4.346 0.603 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.888 -5.194 -1.385 1.00 0.00 C ATOM 0 H LEU A 32 -15.690 -1.945 0.946 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.069 -1.546 0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.072 -3.749 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.634 -3.536 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.019 -3.256 -1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.729 -4.819 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.358 -3.450 1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.147 -5.041 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.970 -5.656 -1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.436 -5.909 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.504 -4.896 -2.233 1.00 0.00 H new ATOM 464 N LYS A 33 -13.959 -1.353 -2.232 1.00 0.00 N ATOM 465 CA LYS A 33 -13.579 -0.785 -3.520 1.00 0.00 C ATOM 466 C LYS A 33 -12.962 0.599 -3.343 1.00 0.00 C ATOM 467 O LYS A 33 -11.793 0.811 -3.661 1.00 0.00 O ATOM 468 CB LYS A 33 -14.797 -0.698 -4.442 1.00 0.00 C ATOM 469 CG LYS A 33 -14.476 -0.157 -5.825 1.00 0.00 C ATOM 470 CD LYS A 33 -15.412 -0.727 -6.877 1.00 0.00 C ATOM 471 CE LYS A 33 -15.314 0.043 -8.185 1.00 0.00 C ATOM 472 NZ LYS A 33 -15.849 1.427 -8.055 1.00 0.00 N ATOM 0 H LYS A 33 -14.805 -1.922 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.835 -1.440 -3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.238 -1.690 -4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.549 -0.061 -3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -14.553 0.930 -5.818 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.445 -0.402 -6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -15.170 -1.775 -7.052 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -16.438 -0.694 -6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -14.273 0.085 -8.505 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -15.865 -0.488 -8.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -16.066 1.805 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -16.716 1.412 -7.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -15.139 2.032 -7.594 1.00 0.00 H new ATOM 486 N GLU A 34 -13.757 1.535 -2.834 1.00 0.00 N ATOM 487 CA GLU A 34 -13.287 2.898 -2.616 1.00 0.00 C ATOM 488 C GLU A 34 -12.140 2.924 -1.609 1.00 0.00 C ATOM 489 O GLU A 34 -11.068 3.462 -1.885 1.00 0.00 O ATOM 490 CB GLU A 34 -14.433 3.784 -2.122 1.00 0.00 C ATOM 491 CG GLU A 34 -15.279 4.365 -3.242 1.00 0.00 C ATOM 492 CD GLU A 34 -15.962 5.660 -2.846 1.00 0.00 C ATOM 493 OE1 GLU A 34 -16.418 5.760 -1.689 1.00 0.00 O ATOM 494 OE2 GLU A 34 -16.039 6.572 -3.695 1.00 0.00 O ATOM 0 H GLU A 34 -14.728 1.375 -2.565 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.922 3.285 -3.567 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.073 3.200 -1.460 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.020 4.600 -1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.649 4.543 -4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -16.034 3.636 -3.538 1.00 0.00 H new ATOM 501 N HIS A 35 -12.375 2.338 -0.439 1.00 0.00 N ATOM 502 CA HIS A 35 -11.363 2.293 0.610 1.00 0.00 C ATOM 503 C HIS A 35 -9.987 1.988 0.025 1.00 0.00 C ATOM 504 O HIS A 35 -9.065 2.796 0.129 1.00 0.00 O ATOM 505 CB HIS A 35 -11.729 1.240 1.657 1.00 0.00 C ATOM 506 CG HIS A 35 -10.552 0.727 2.428 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.210 1.194 3.679 1.00 0.00 N ATOM 508 CD2 HIS A 35 -9.636 -0.221 2.118 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.134 0.558 4.105 1.00 0.00 C ATOM 510 NE2 HIS A 35 -8.766 -0.307 3.177 1.00 0.00 N ATOM 0 H HIS A 35 -13.257 1.888 -0.194 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.327 3.272 1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.451 1.667 2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.221 0.403 1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.597 -0.801 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.639 0.718 5.051 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.966 -0.937 3.237 1.00 0.00 H new ATOM 518 N GLU A 36 -9.857 0.816 -0.589 1.00 0.00 N ATOM 519 CA GLU A 36 -8.593 0.404 -1.189 1.00 0.00 C ATOM 520 C GLU A 36 -7.856 1.603 -1.780 1.00 0.00 C ATOM 521 O GLU A 36 -6.691 1.845 -1.464 1.00 0.00 O ATOM 522 CB GLU A 36 -8.836 -0.645 -2.275 1.00 0.00 C ATOM 523 CG GLU A 36 -8.805 -2.074 -1.760 1.00 0.00 C ATOM 524 CD GLU A 36 -9.566 -3.033 -2.654 1.00 0.00 C ATOM 525 OE1 GLU A 36 -10.579 -2.611 -3.250 1.00 0.00 O ATOM 526 OE2 GLU A 36 -9.149 -4.206 -2.758 1.00 0.00 O ATOM 0 H GLU A 36 -10.611 0.135 -0.684 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.973 -0.032 -0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.804 -0.456 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.081 -0.532 -3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.769 -2.404 -1.678 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.230 -2.104 -0.757 1.00 0.00 H new ATOM 533 N ASP A 37 -8.543 2.348 -2.638 1.00 0.00 N ATOM 534 CA ASP A 37 -7.955 3.522 -3.273 1.00 0.00 C ATOM 535 C ASP A 37 -7.248 4.399 -2.245 1.00 0.00 C ATOM 536 O ASP A 37 -6.126 4.855 -2.469 1.00 0.00 O ATOM 537 CB ASP A 37 -9.033 4.330 -3.997 1.00 0.00 C ATOM 538 CG ASP A 37 -8.488 5.609 -4.603 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.532 5.526 -5.401 1.00 0.00 O ATOM 540 OD2 ASP A 37 -9.018 6.692 -4.278 1.00 0.00 O ATOM 0 H ASP A 37 -9.508 2.160 -2.910 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.218 3.181 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.475 3.718 -4.783 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.832 4.575 -3.297 1.00 0.00 H new ATOM 545 N TYR A 38 -7.912 4.634 -1.119 1.00 0.00 N ATOM 546 CA TYR A 38 -7.349 5.460 -0.057 1.00 0.00 C ATOM 547 C TYR A 38 -6.189 4.747 0.631 1.00 0.00 C ATOM 548 O TYR A 38 -5.107 5.311 0.794 1.00 0.00 O ATOM 549 CB TYR A 38 -8.427 5.812 0.969 1.00 0.00 C ATOM 550 CG TYR A 38 -8.040 6.949 1.888 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.987 8.257 1.423 1.00 0.00 C ATOM 552 CD2 TYR A 38 -7.725 6.714 3.221 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.633 9.298 2.259 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.371 7.750 4.064 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.327 9.040 3.579 1.00 0.00 C ATOM 556 OH TYR A 38 -6.973 10.074 4.415 1.00 0.00 O ATOM 0 H TYR A 38 -8.841 4.264 -0.918 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.971 6.378 -0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.344 6.077 0.443 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.647 4.929 1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.227 8.463 0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -7.757 5.705 3.604 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.596 10.309 1.881 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.130 7.550 5.098 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.790 9.722 5.311 1.00 0.00 H new ATOM 566 N CYS A 39 -6.423 3.502 1.032 1.00 0.00 N ATOM 567 CA CYS A 39 -5.400 2.709 1.703 1.00 0.00 C ATOM 568 C CYS A 39 -4.066 2.809 0.968 1.00 0.00 C ATOM 569 O CYS A 39 -3.042 3.143 1.562 1.00 0.00 O ATOM 570 CB CYS A 39 -5.837 1.245 1.793 1.00 0.00 C ATOM 571 SG CYS A 39 -5.178 0.361 3.243 1.00 0.00 S ATOM 0 H CYS A 39 -7.313 3.020 0.904 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.271 3.105 2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.926 1.203 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.519 0.726 0.889 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.151 -0.234 3.868 1.00 0.00 H new ATOM 576 N GLY A 40 -4.088 2.518 -0.329 1.00 0.00 N ATOM 577 CA GLY A 40 -2.875 2.581 -1.123 1.00 0.00 C ATOM 578 C GLY A 40 -2.361 3.997 -1.285 1.00 0.00 C ATOM 579 O GLY A 40 -1.153 4.234 -1.252 1.00 0.00 O ATOM 0 H GLY A 40 -4.924 2.240 -0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.105 1.970 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.066 2.152 -2.107 1.00 0.00 H new ATOM 583 N ALA A 41 -3.278 4.942 -1.461 1.00 0.00 N ATOM 584 CA ALA A 41 -2.911 6.343 -1.627 1.00 0.00 C ATOM 585 C ALA A 41 -2.634 7.002 -0.280 1.00 0.00 C ATOM 586 O ALA A 41 -2.409 8.210 -0.204 1.00 0.00 O ATOM 587 CB ALA A 41 -4.008 7.092 -2.368 1.00 0.00 C ATOM 0 H ALA A 41 -4.282 4.763 -1.492 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.995 6.385 -2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.720 8.137 -2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.154 6.644 -3.351 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.937 7.033 -1.800 1.00 0.00 H new ATOM 593 N ARG A 42 -2.652 6.200 0.780 1.00 0.00 N ATOM 594 CA ARG A 42 -2.404 6.707 2.125 1.00 0.00 C ATOM 595 C ARG A 42 -0.944 6.506 2.521 1.00 0.00 C ATOM 596 O ARG A 42 -0.317 5.517 2.142 1.00 0.00 O ATOM 597 CB ARG A 42 -3.318 6.007 3.132 1.00 0.00 C ATOM 598 CG ARG A 42 -2.678 5.803 4.496 1.00 0.00 C ATOM 599 CD ARG A 42 -3.710 5.873 5.611 1.00 0.00 C ATOM 600 NE ARG A 42 -4.295 4.566 5.898 1.00 0.00 N ATOM 601 CZ ARG A 42 -3.717 3.656 6.674 1.00 0.00 C ATOM 602 NH1 ARG A 42 -2.545 3.910 7.238 1.00 0.00 N ATOM 603 NH2 ARG A 42 -4.313 2.490 6.887 1.00 0.00 N ATOM 0 H ARG A 42 -2.835 5.198 0.734 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.620 7.775 2.130 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.229 6.593 3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.613 5.038 2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.177 4.836 4.523 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.914 6.563 4.658 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.243 6.267 6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.500 6.570 5.331 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.197 4.339 5.479 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.085 4.806 7.077 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.103 3.210 7.834 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.215 2.292 6.455 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.869 1.792 7.483 1.00 0.00 H new ATOM 617 N THR A 43 -0.409 7.452 3.286 1.00 0.00 N ATOM 618 CA THR A 43 0.977 7.381 3.732 1.00 0.00 C ATOM 619 C THR A 43 1.059 7.066 5.222 1.00 0.00 C ATOM 620 O THR A 43 0.072 7.188 5.946 1.00 0.00 O ATOM 621 CB THR A 43 1.725 8.699 3.455 1.00 0.00 C ATOM 622 OG1 THR A 43 1.072 9.783 4.125 1.00 0.00 O ATOM 623 CG2 THR A 43 1.787 8.982 1.962 1.00 0.00 C ATOM 0 H THR A 43 -0.915 8.277 3.610 1.00 0.00 H new ATOM 0 HA THR A 43 1.450 6.578 3.167 1.00 0.00 H new ATOM 0 HB THR A 43 2.743 8.600 3.832 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.555 10.617 3.945 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.320 9.917 1.791 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.311 8.169 1.459 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.775 9.063 1.565 1.00 0.00 H new ATOM 631 N GLU A 44 2.243 6.662 5.672 1.00 0.00 N ATOM 632 CA GLU A 44 2.452 6.330 7.077 1.00 0.00 C ATOM 633 C GLU A 44 3.828 6.793 7.546 1.00 0.00 C ATOM 634 O GLU A 44 4.800 6.753 6.790 1.00 0.00 O ATOM 635 CB GLU A 44 2.307 4.823 7.295 1.00 0.00 C ATOM 636 CG GLU A 44 0.875 4.378 7.539 1.00 0.00 C ATOM 637 CD GLU A 44 0.376 4.753 8.921 1.00 0.00 C ATOM 638 OE1 GLU A 44 1.145 4.597 9.893 1.00 0.00 O ATOM 639 OE2 GLU A 44 -0.784 5.203 9.030 1.00 0.00 O ATOM 0 H GLU A 44 3.071 6.557 5.085 1.00 0.00 H new ATOM 0 HA GLU A 44 1.694 6.849 7.663 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.698 4.299 6.423 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.921 4.527 8.146 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.226 4.828 6.788 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.808 3.297 7.413 1.00 0.00 H new ATOM 646 N LEU A 45 3.903 7.233 8.797 1.00 0.00 N ATOM 647 CA LEU A 45 5.160 7.705 9.368 1.00 0.00 C ATOM 648 C LEU A 45 6.043 6.532 9.784 1.00 0.00 C ATOM 649 O LEU A 45 5.751 5.835 10.756 1.00 0.00 O ATOM 650 CB LEU A 45 4.889 8.606 10.574 1.00 0.00 C ATOM 651 CG LEU A 45 5.941 9.678 10.861 1.00 0.00 C ATOM 652 CD1 LEU A 45 5.541 10.508 12.071 1.00 0.00 C ATOM 653 CD2 LEU A 45 7.306 9.040 11.077 1.00 0.00 C ATOM 0 H LEU A 45 3.109 7.273 9.435 1.00 0.00 H new ATOM 0 HA LEU A 45 5.685 8.279 8.604 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.928 9.099 10.425 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.791 7.976 11.458 1.00 0.00 H new ATOM 0 HG LEU A 45 6.003 10.340 9.997 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.302 11.266 12.260 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.584 10.994 11.879 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.450 9.860 12.943 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.043 9.817 11.280 1.00 0.00 H new ATOM 0 HD22 LEU A 45 7.258 8.356 11.924 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.596 8.490 10.182 1.00 0.00 H new ATOM 665 N CYS A 46 7.126 6.322 9.043 1.00 0.00 N ATOM 666 CA CYS A 46 8.053 5.236 9.334 1.00 0.00 C ATOM 667 C CYS A 46 8.751 5.461 10.673 1.00 0.00 C ATOM 668 O CYS A 46 8.887 6.595 11.131 1.00 0.00 O ATOM 669 CB CYS A 46 9.093 5.112 8.219 1.00 0.00 C ATOM 670 SG CYS A 46 10.234 3.705 8.419 1.00 0.00 S ATOM 0 H CYS A 46 7.383 6.890 8.236 1.00 0.00 H new ATOM 0 HA CYS A 46 7.481 4.310 9.393 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.576 5.014 7.264 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.674 6.033 8.174 1.00 0.00 H new ATOM 0 HG CYS A 46 10.433 3.140 7.265 1.00 0.00 H new ATOM 675 N GLY A 47 9.192 4.372 11.295 1.00 0.00 N ATOM 676 CA GLY A 47 9.870 4.471 12.574 1.00 0.00 C ATOM 677 C GLY A 47 11.378 4.532 12.427 1.00 0.00 C ATOM 678 O GLY A 47 12.069 5.085 13.282 1.00 0.00 O ATOM 0 H GLY A 47 9.092 3.423 10.936 1.00 0.00 H new ATOM 0 HA2 GLY A 47 9.523 5.361 13.098 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.602 3.613 13.191 1.00 0.00 H new ATOM 682 N ASN A 48 11.889 3.959 11.342 1.00 0.00 N ATOM 683 CA ASN A 48 13.325 3.949 11.088 1.00 0.00 C ATOM 684 C ASN A 48 13.814 5.333 10.672 1.00 0.00 C ATOM 685 O ASN A 48 14.633 5.945 11.357 1.00 0.00 O ATOM 686 CB ASN A 48 13.663 2.928 10.000 1.00 0.00 C ATOM 687 CG ASN A 48 15.117 2.997 9.574 1.00 0.00 C ATOM 688 OD1 ASN A 48 15.571 4.008 9.037 1.00 0.00 O ATOM 689 ND2 ASN A 48 15.856 1.920 9.813 1.00 0.00 N ATOM 0 H ASN A 48 11.330 3.496 10.625 1.00 0.00 H new ATOM 0 HA ASN A 48 13.831 3.668 12.012 1.00 0.00 H new ATOM 0 HB2 ASN A 48 13.441 1.925 10.365 1.00 0.00 H new ATOM 0 HB3 ASN A 48 13.025 3.100 9.133 1.00 0.00 H new ATOM 0 HD21 ASN A 48 16.841 1.909 9.549 1.00 0.00 H new ATOM 0 HD22 ASN A 48 15.438 1.104 10.260 1.00 0.00 H new ATOM 696 N CYS A 49 13.305 5.820 9.546 1.00 0.00 N ATOM 697 CA CYS A 49 13.689 7.132 9.037 1.00 0.00 C ATOM 698 C CYS A 49 12.852 8.232 9.683 1.00 0.00 C ATOM 699 O CYS A 49 13.387 9.216 10.192 1.00 0.00 O ATOM 700 CB CYS A 49 13.528 7.179 7.517 1.00 0.00 C ATOM 701 SG CYS A 49 11.912 6.586 6.921 1.00 0.00 S ATOM 0 H CYS A 49 12.625 5.326 8.968 1.00 0.00 H new ATOM 0 HA CYS A 49 14.736 7.301 9.290 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.674 8.205 7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.314 6.578 7.060 1.00 0.00 H new ATOM 0 HG CYS A 49 11.583 5.505 7.563 1.00 0.00 H new ATOM 706 N GLY A 50 11.534 8.057 9.658 1.00 0.00 N ATOM 707 CA GLY A 50 10.644 9.041 10.244 1.00 0.00 C ATOM 708 C GLY A 50 9.975 9.913 9.199 1.00 0.00 C ATOM 709 O GLY A 50 9.798 11.114 9.404 1.00 0.00 O ATOM 0 H GLY A 50 11.067 7.251 9.242 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.880 8.531 10.831 1.00 0.00 H new ATOM 0 HA3 GLY A 50 11.207 9.671 10.932 1.00 0.00 H new ATOM 713 N ARG A 51 9.604 9.308 8.076 1.00 0.00 N ATOM 714 CA ARG A 51 8.954 10.038 6.994 1.00 0.00 C ATOM 715 C ARG A 51 7.643 9.366 6.596 1.00 0.00 C ATOM 716 O ARG A 51 7.341 8.260 7.042 1.00 0.00 O ATOM 717 CB ARG A 51 9.883 10.128 5.781 1.00 0.00 C ATOM 718 CG ARG A 51 11.018 11.122 5.956 1.00 0.00 C ATOM 719 CD ARG A 51 12.126 10.888 4.940 1.00 0.00 C ATOM 720 NE ARG A 51 13.078 11.994 4.904 1.00 0.00 N ATOM 721 CZ ARG A 51 13.833 12.279 3.849 1.00 0.00 C ATOM 722 NH1 ARG A 51 13.746 11.544 2.749 1.00 0.00 N ATOM 723 NH2 ARG A 51 14.677 13.303 3.892 1.00 0.00 N ATOM 0 H ARG A 51 9.742 8.314 7.891 1.00 0.00 H new ATOM 0 HA ARG A 51 8.733 11.045 7.349 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.302 9.142 5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 51 9.297 10.409 4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.634 12.137 5.850 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.424 11.039 6.964 1.00 0.00 H new ATOM 0 HD2 ARG A 51 12.652 9.965 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.688 10.754 3.951 1.00 0.00 H new ATOM 0 HE ARG A 51 13.168 12.580 5.734 1.00 0.00 H new ATOM 0 HH11 ARG A 51 13.098 10.757 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.327 11.765 1.940 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.746 13.872 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.256 13.521 3.081 1.00 0.00 H new ATOM 737 N ASN A 52 6.869 10.043 5.754 1.00 0.00 N ATOM 738 CA ASN A 52 5.590 9.513 5.297 1.00 0.00 C ATOM 739 C ASN A 52 5.729 8.869 3.920 1.00 0.00 C ATOM 740 O ASN A 52 6.052 9.538 2.939 1.00 0.00 O ATOM 741 CB ASN A 52 4.541 10.625 5.248 1.00 0.00 C ATOM 742 CG ASN A 52 4.706 11.625 6.375 1.00 0.00 C ATOM 743 OD1 ASN A 52 5.634 12.434 6.372 1.00 0.00 O ATOM 744 ND2 ASN A 52 3.804 11.574 7.349 1.00 0.00 N ATOM 0 H ASN A 52 7.105 10.960 5.374 1.00 0.00 H new ATOM 0 HA ASN A 52 5.268 8.750 6.005 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.610 11.144 4.292 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.545 10.184 5.300 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.865 12.222 8.135 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.051 10.887 7.311 1.00 0.00 H new ATOM 751 N VAL A 53 5.482 7.564 3.856 1.00 0.00 N ATOM 752 CA VAL A 53 5.578 6.829 2.600 1.00 0.00 C ATOM 753 C VAL A 53 4.280 6.090 2.296 1.00 0.00 C ATOM 754 O VAL A 53 3.670 5.491 3.184 1.00 0.00 O ATOM 755 CB VAL A 53 6.738 5.816 2.630 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.787 5.023 1.333 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.059 6.527 2.881 1.00 0.00 C ATOM 0 H VAL A 53 5.214 6.995 4.659 1.00 0.00 H new ATOM 0 HA VAL A 53 5.767 7.563 1.817 1.00 0.00 H new ATOM 0 HB VAL A 53 6.567 5.117 3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.613 4.312 1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.849 4.483 1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.934 5.705 0.495 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.868 5.796 2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.240 7.249 2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.017 7.045 3.839 1.00 0.00 H new ATOM 767 N LEU A 54 3.861 6.134 1.036 1.00 0.00 N ATOM 768 CA LEU A 54 2.635 5.468 0.613 1.00 0.00 C ATOM 769 C LEU A 54 2.649 3.996 1.012 1.00 0.00 C ATOM 770 O LEU A 54 3.624 3.285 0.769 1.00 0.00 O ATOM 771 CB LEU A 54 2.458 5.596 -0.901 1.00 0.00 C ATOM 772 CG LEU A 54 2.486 7.018 -1.463 1.00 0.00 C ATOM 773 CD1 LEU A 54 3.031 7.020 -2.882 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.096 7.635 -1.422 1.00 0.00 C ATOM 0 H LEU A 54 4.353 6.624 0.289 1.00 0.00 H new ATOM 0 HA LEU A 54 1.797 5.953 1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.244 5.019 -1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.508 5.137 -1.176 1.00 0.00 H new ATOM 0 HG LEU A 54 3.147 7.621 -0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.043 8.040 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.045 6.620 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.396 6.402 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.135 8.647 -1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.412 7.032 -2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.743 7.669 -0.391 1.00 0.00 H new ATOM 786 N VAL A 55 1.560 3.544 1.626 1.00 0.00 N ATOM 787 CA VAL A 55 1.446 2.155 2.056 1.00 0.00 C ATOM 788 C VAL A 55 1.913 1.201 0.963 1.00 0.00 C ATOM 789 O VAL A 55 2.731 0.313 1.206 1.00 0.00 O ATOM 790 CB VAL A 55 -0.004 1.805 2.443 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.117 0.334 2.814 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.478 2.690 3.586 1.00 0.00 C ATOM 0 H VAL A 55 0.744 4.119 1.837 1.00 0.00 H new ATOM 0 HA VAL A 55 2.086 2.041 2.931 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.647 1.988 1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.148 0.105 3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.180 -0.280 1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.536 0.121 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.504 2.429 3.847 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.166 2.541 4.453 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.436 3.735 3.279 1.00 0.00 H new ATOM 802 N LYS A 56 1.388 1.389 -0.243 1.00 0.00 N ATOM 803 CA LYS A 56 1.752 0.547 -1.376 1.00 0.00 C ATOM 804 C LYS A 56 3.265 0.381 -1.467 1.00 0.00 C ATOM 805 O LYS A 56 3.761 -0.681 -1.845 1.00 0.00 O ATOM 806 CB LYS A 56 1.215 1.148 -2.678 1.00 0.00 C ATOM 807 CG LYS A 56 1.841 2.484 -3.034 1.00 0.00 C ATOM 808 CD LYS A 56 1.439 2.935 -4.429 1.00 0.00 C ATOM 809 CE LYS A 56 0.034 3.519 -4.442 1.00 0.00 C ATOM 810 NZ LYS A 56 -1.003 2.464 -4.614 1.00 0.00 N ATOM 0 H LYS A 56 0.708 2.118 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 56 1.305 -0.435 -1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.391 0.445 -3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.136 1.273 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.536 3.235 -2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.927 2.405 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.148 3.680 -4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.489 2.089 -5.115 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.145 4.056 -3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.050 4.246 -5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.694 2.769 -5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.551 1.580 -4.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.489 2.304 -3.709 1.00 0.00 H new ATOM 824 N ASP A 57 3.994 1.435 -1.117 1.00 0.00 N ATOM 825 CA ASP A 57 5.451 1.405 -1.157 1.00 0.00 C ATOM 826 C ASP A 57 6.019 0.846 0.144 1.00 0.00 C ATOM 827 O ASP A 57 7.020 0.129 0.140 1.00 0.00 O ATOM 828 CB ASP A 57 6.005 2.809 -1.408 1.00 0.00 C ATOM 829 CG ASP A 57 6.040 3.162 -2.882 1.00 0.00 C ATOM 830 OD1 ASP A 57 4.972 3.492 -3.438 1.00 0.00 O ATOM 831 OD2 ASP A 57 7.136 3.108 -3.479 1.00 0.00 O ATOM 0 H ASP A 57 3.599 2.321 -0.802 1.00 0.00 H new ATOM 0 HA ASP A 57 5.754 0.752 -1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.393 3.538 -0.877 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.012 2.878 -0.997 1.00 0.00 H new ATOM 836 N LEU A 58 5.373 1.179 1.256 1.00 0.00 N ATOM 837 CA LEU A 58 5.814 0.711 2.566 1.00 0.00 C ATOM 838 C LEU A 58 6.226 -0.756 2.510 1.00 0.00 C ATOM 839 O LEU A 58 7.012 -1.224 3.334 1.00 0.00 O ATOM 840 CB LEU A 58 4.701 0.901 3.598 1.00 0.00 C ATOM 841 CG LEU A 58 4.563 2.306 4.186 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.264 2.432 4.968 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.755 2.633 5.072 1.00 0.00 C ATOM 0 H LEU A 58 4.543 1.771 1.277 1.00 0.00 H new ATOM 0 HA LEU A 58 6.681 1.301 2.862 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.753 0.628 3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.869 0.201 4.417 1.00 0.00 H new ATOM 0 HG LEU A 58 4.540 3.022 3.365 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.183 3.438 5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.420 2.242 4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.257 1.706 5.781 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.639 3.637 5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.811 1.912 5.888 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.671 2.585 4.482 1.00 0.00 H new ATOM 855 N LYS A 59 5.691 -1.478 1.531 1.00 0.00 N ATOM 856 CA LYS A 59 6.005 -2.892 1.363 1.00 0.00 C ATOM 857 C LYS A 59 7.501 -3.096 1.147 1.00 0.00 C ATOM 858 O LYS A 59 8.125 -3.935 1.798 1.00 0.00 O ATOM 859 CB LYS A 59 5.225 -3.473 0.181 1.00 0.00 C ATOM 860 CG LYS A 59 3.769 -3.765 0.499 1.00 0.00 C ATOM 861 CD LYS A 59 2.999 -4.176 -0.745 1.00 0.00 C ATOM 862 CE LYS A 59 1.795 -5.038 -0.396 1.00 0.00 C ATOM 863 NZ LYS A 59 0.777 -4.279 0.382 1.00 0.00 N ATOM 0 H LYS A 59 5.037 -1.107 0.841 1.00 0.00 H new ATOM 0 HA LYS A 59 5.713 -3.413 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.273 -2.774 -0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.709 -4.394 -0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.710 -4.559 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.307 -2.881 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.668 -3.286 -1.280 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.658 -4.725 -1.417 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.343 -5.418 -1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.122 -5.903 0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.076 -4.940 0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.243 -3.769 1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.300 -3.598 -0.242 1.00 0.00 H new ATOM 877 N THR A 60 8.073 -2.321 0.230 1.00 0.00 N ATOM 878 CA THR A 60 9.496 -2.416 -0.071 1.00 0.00 C ATOM 879 C THR A 60 10.230 -1.143 0.334 1.00 0.00 C ATOM 880 O THR A 60 11.351 -0.893 -0.109 1.00 0.00 O ATOM 881 CB THR A 60 9.737 -2.679 -1.570 1.00 0.00 C ATOM 882 OG1 THR A 60 9.103 -1.661 -2.353 1.00 0.00 O ATOM 883 CG2 THR A 60 9.200 -4.044 -1.973 1.00 0.00 C ATOM 0 H THR A 60 7.572 -1.621 -0.317 1.00 0.00 H new ATOM 0 HA THR A 60 9.885 -3.256 0.505 1.00 0.00 H new ATOM 0 HB THR A 60 10.812 -2.661 -1.752 1.00 0.00 H new ATOM 0 HG1 THR A 60 9.262 -1.834 -3.304 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.382 -4.207 -3.035 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.705 -4.819 -1.395 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.128 -4.086 -1.777 1.00 0.00 H new ATOM 891 N HIS A 61 9.591 -0.341 1.180 1.00 0.00 N ATOM 892 CA HIS A 61 10.185 0.907 1.647 1.00 0.00 C ATOM 893 C HIS A 61 11.433 0.636 2.481 1.00 0.00 C ATOM 894 O HIS A 61 12.451 1.318 2.359 1.00 0.00 O ATOM 895 CB HIS A 61 9.171 1.703 2.469 1.00 0.00 C ATOM 896 CG HIS A 61 9.794 2.755 3.334 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.710 3.671 2.861 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.628 3.034 4.648 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.081 4.468 3.848 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.439 4.103 4.943 1.00 0.00 N ATOM 0 H HIS A 61 8.662 -0.533 1.556 1.00 0.00 H new ATOM 0 HA HIS A 61 10.473 1.492 0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.459 2.176 1.793 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.606 1.015 3.098 1.00 0.00 H new ATOM 0 HD2 HIS A 61 8.979 2.513 5.336 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.789 5.280 3.772 1.00 0.00 H new ATOM 0 HE2 HIS A 61 10.530 4.543 5.859 1.00 0.00 H new ATOM 908 N PRO A 62 11.356 -0.383 3.350 1.00 0.00 N ATOM 909 CA PRO A 62 12.470 -0.767 4.221 1.00 0.00 C ATOM 910 C PRO A 62 13.787 -0.881 3.461 1.00 0.00 C ATOM 911 O PRO A 62 14.844 -0.515 3.974 1.00 0.00 O ATOM 912 CB PRO A 62 12.044 -2.134 4.761 1.00 0.00 C ATOM 913 CG PRO A 62 10.555 -2.118 4.699 1.00 0.00 C ATOM 914 CD PRO A 62 10.174 -1.238 3.549 1.00 0.00 C ATOM 0 HA PRO A 62 12.654 -0.025 4.998 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.457 -2.944 4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.396 -2.284 5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 62 10.164 -3.126 4.559 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.134 -1.739 5.630 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.949 -1.822 2.657 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.287 -0.647 3.775 1.00 0.00 H new ATOM 922 N GLU A 63 13.716 -1.392 2.236 1.00 0.00 N ATOM 923 CA GLU A 63 14.904 -1.555 1.406 1.00 0.00 C ATOM 924 C GLU A 63 15.614 -0.219 1.205 1.00 0.00 C ATOM 925 O GLU A 63 16.792 -0.074 1.531 1.00 0.00 O ATOM 926 CB GLU A 63 14.527 -2.154 0.050 1.00 0.00 C ATOM 927 CG GLU A 63 14.284 -3.654 0.093 1.00 0.00 C ATOM 928 CD GLU A 63 13.085 -4.026 0.943 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.149 -3.834 2.175 1.00 0.00 O ATOM 930 OE2 GLU A 63 12.082 -4.508 0.376 1.00 0.00 O ATOM 0 H GLU A 63 12.849 -1.700 1.796 1.00 0.00 H new ATOM 0 HA GLU A 63 15.584 -2.235 1.919 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.629 -1.659 -0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.323 -1.944 -0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.134 -4.023 -0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 63 15.171 -4.151 0.485 1.00 0.00 H new ATOM 937 N VAL A 64 14.888 0.755 0.664 1.00 0.00 N ATOM 938 CA VAL A 64 15.447 2.079 0.419 1.00 0.00 C ATOM 939 C VAL A 64 15.156 3.022 1.581 1.00 0.00 C ATOM 940 O VAL A 64 15.261 4.241 1.447 1.00 0.00 O ATOM 941 CB VAL A 64 14.888 2.693 -0.878 1.00 0.00 C ATOM 942 CG1 VAL A 64 15.146 1.771 -2.060 1.00 0.00 C ATOM 943 CG2 VAL A 64 13.402 2.983 -0.732 1.00 0.00 C ATOM 0 H VAL A 64 13.912 0.652 0.387 1.00 0.00 H new ATOM 0 HA VAL A 64 16.525 1.954 0.318 1.00 0.00 H new ATOM 0 HB VAL A 64 15.402 3.636 -1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 64 14.744 2.222 -2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 64 16.219 1.619 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 64 14.660 0.811 -1.886 1.00 0.00 H new ATOM 0 HG21 VAL A 64 13.023 3.417 -1.658 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.869 2.056 -0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 64 13.247 3.685 0.087 1.00 0.00 H new ATOM 953 N CYS A 65 14.789 2.449 2.723 1.00 0.00 N ATOM 954 CA CYS A 65 14.483 3.238 3.910 1.00 0.00 C ATOM 955 C CYS A 65 15.750 3.853 4.496 1.00 0.00 C ATOM 956 O CYS A 65 16.592 3.152 5.056 1.00 0.00 O ATOM 957 CB CYS A 65 13.792 2.367 4.962 1.00 0.00 C ATOM 958 SG CYS A 65 13.573 3.183 6.575 1.00 0.00 S ATOM 0 H CYS A 65 14.696 1.441 2.851 1.00 0.00 H new ATOM 0 HA CYS A 65 13.811 4.045 3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.815 2.065 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 65 14.374 1.456 5.104 1.00 0.00 H new ATOM 0 HG CYS A 65 12.982 4.329 6.405 1.00 0.00 H new ATOM 963 N GLY A 66 15.878 5.170 4.364 1.00 0.00 N ATOM 964 CA GLY A 66 17.044 5.859 4.885 1.00 0.00 C ATOM 965 C GLY A 66 18.341 5.295 4.341 1.00 0.00 C ATOM 966 O GLY A 66 19.317 5.143 5.077 1.00 0.00 O ATOM 0 H GLY A 66 15.194 5.772 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 66 16.979 6.918 4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.048 5.788 5.973 1.00 0.00 H new