USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=15 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 -168:sc= 0.0869 USER MOD Set 1.2: A 48 ASN : amide:sc= 0.318 K(o=-11,f=-12) USER MOD Set 1.3: A 49 CYS SG : rot 180:sc= -0.187 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -10.5! C(o=-11!,f=-12!) USER MOD Set 1.5: A 65 CYS SG : rot 58:sc= -0.53 USER MOD Set 2.1: A 21 GLN : amide:sc= -1.88 K(o=-1.8,f=-2.9!) USER MOD Set 2.2: A 22 HIS : no HD1:sc= 0.0757 K(o=-1.8,f=-2.9) USER MOD Set 3.1: A 20 CYS SG : rot 130:sc= 0.584 USER MOD Set 3.2: A 23 CYS SG : rot -111:sc= -1.47 USER MOD Set 3.3: A 35 HIS : no HE2:sc= -2.18! C(o=-3.2!,f=-4.1!) USER MOD Set 3.4: A 39 CYS SG : rot -159:sc= -0.171 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 154:sc= -1.19 (180deg=-2.96!) USER MOD Single : A 33 LYS NZ :NH3+ -116:sc= -0.014 (180deg=-1.01) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 32:sc= 0.0897 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 161:sc= -0.0505 (180deg=-0.319) USER MOD Single : A 59 LYS NZ :NH3+ -125:sc= 0.168 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.358 -9.041 3.844 1.00 0.00 N ATOM 211 CA LEU A 17 -17.365 -7.973 3.784 1.00 0.00 C ATOM 212 C LEU A 17 -16.023 -8.504 3.291 1.00 0.00 C ATOM 213 O LEU A 17 -15.753 -9.702 3.366 1.00 0.00 O ATOM 214 CB LEU A 17 -17.197 -7.328 5.161 1.00 0.00 C ATOM 215 CG LEU A 17 -16.088 -7.905 6.041 1.00 0.00 C ATOM 216 CD1 LEU A 17 -16.170 -9.424 6.076 1.00 0.00 C ATOM 217 CD2 LEU A 17 -14.723 -7.454 5.543 1.00 0.00 C ATOM 0 HA LEU A 17 -17.718 -7.221 3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.006 -6.264 5.021 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.142 -7.414 5.698 1.00 0.00 H new ATOM 0 HG LEU A 17 -16.224 -7.531 7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.373 -9.817 6.707 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -17.136 -9.727 6.480 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.060 -9.818 5.066 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -13.946 -7.874 6.181 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -14.577 -7.798 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -14.667 -6.366 5.571 1.00 0.00 H new ATOM 229 N ALA A 18 -15.185 -7.603 2.789 1.00 0.00 N ATOM 230 CA ALA A 18 -13.869 -7.980 2.288 1.00 0.00 C ATOM 231 C ALA A 18 -12.761 -7.360 3.133 1.00 0.00 C ATOM 232 O ALA A 18 -12.782 -6.163 3.420 1.00 0.00 O ATOM 233 CB ALA A 18 -13.720 -7.565 0.832 1.00 0.00 C ATOM 0 H ALA A 18 -15.394 -6.607 2.718 1.00 0.00 H new ATOM 0 HA ALA A 18 -13.778 -9.064 2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.733 -7.853 0.471 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.484 -8.060 0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.836 -6.485 0.748 1.00 0.00 H new ATOM 239 N VAL A 19 -11.795 -8.182 3.529 1.00 0.00 N ATOM 240 CA VAL A 19 -10.678 -7.714 4.341 1.00 0.00 C ATOM 241 C VAL A 19 -9.545 -7.188 3.467 1.00 0.00 C ATOM 242 O VAL A 19 -9.085 -7.871 2.551 1.00 0.00 O ATOM 243 CB VAL A 19 -10.135 -8.834 5.247 1.00 0.00 C ATOM 244 CG1 VAL A 19 -8.982 -8.322 6.098 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.245 -9.396 6.123 1.00 0.00 C ATOM 0 H VAL A 19 -11.763 -9.176 3.301 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.058 -6.904 4.964 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.759 -9.638 4.614 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.612 -9.128 6.732 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.179 -7.972 5.450 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.329 -7.499 6.723 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.843 -10.187 6.757 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.653 -8.602 6.748 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.035 -9.803 5.492 1.00 0.00 H new ATOM 255 N CYS A 20 -9.099 -5.970 3.755 1.00 0.00 N ATOM 256 CA CYS A 20 -8.019 -5.351 2.996 1.00 0.00 C ATOM 257 C CYS A 20 -6.751 -6.196 3.066 1.00 0.00 C ATOM 258 O CYS A 20 -6.604 -7.040 3.950 1.00 0.00 O ATOM 259 CB CYS A 20 -7.737 -3.943 3.525 1.00 0.00 C ATOM 260 SG CYS A 20 -6.658 -2.946 2.448 1.00 0.00 S ATOM 0 H CYS A 20 -9.469 -5.392 4.509 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.333 -5.284 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.684 -3.420 3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.276 -4.022 4.510 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.206 -1.786 2.240 1.00 0.00 H new ATOM 265 N GLN A 21 -5.838 -5.963 2.129 1.00 0.00 N ATOM 266 CA GLN A 21 -4.582 -6.703 2.085 1.00 0.00 C ATOM 267 C GLN A 21 -3.437 -5.867 2.648 1.00 0.00 C ATOM 268 O GLN A 21 -2.392 -6.400 3.023 1.00 0.00 O ATOM 269 CB GLN A 21 -4.264 -7.124 0.649 1.00 0.00 C ATOM 270 CG GLN A 21 -4.221 -5.961 -0.330 1.00 0.00 C ATOM 271 CD GLN A 21 -5.571 -5.679 -0.960 1.00 0.00 C ATOM 272 OE1 GLN A 21 -6.477 -6.511 -0.912 1.00 0.00 O ATOM 273 NE2 GLN A 21 -5.711 -4.501 -1.557 1.00 0.00 N ATOM 0 H GLN A 21 -5.944 -5.268 1.390 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.693 -7.595 2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.302 -7.637 0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.013 -7.842 0.315 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -3.872 -5.068 0.188 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.496 -6.178 -1.115 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.933 -3.842 -1.573 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.597 -4.256 -2.000 1.00 0.00 H new ATOM 282 N HIS A 22 -3.641 -4.555 2.704 1.00 0.00 N ATOM 283 CA HIS A 22 -2.626 -3.645 3.222 1.00 0.00 C ATOM 284 C HIS A 22 -2.834 -3.390 4.712 1.00 0.00 C ATOM 285 O HIS A 22 -1.932 -3.607 5.522 1.00 0.00 O ATOM 286 CB HIS A 22 -2.658 -2.322 2.457 1.00 0.00 C ATOM 287 CG HIS A 22 -2.608 -2.489 0.969 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.488 -2.934 0.299 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.549 -2.270 0.022 1.00 0.00 C ATOM 290 CE1 HIS A 22 -1.742 -2.980 -0.996 1.00 0.00 C ATOM 291 NE2 HIS A 22 -2.986 -2.582 -1.191 1.00 0.00 N ATOM 0 H HIS A 22 -4.500 -4.098 2.397 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.651 -4.112 3.084 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.565 -1.780 2.723 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.815 -1.708 2.774 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.556 -1.916 0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.050 -3.290 -1.765 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.453 -2.517 -2.096 1.00 0.00 H new ATOM 299 N CYS A 23 -4.028 -2.926 5.067 1.00 0.00 N ATOM 300 CA CYS A 23 -4.355 -2.640 6.458 1.00 0.00 C ATOM 301 C CYS A 23 -4.928 -3.875 7.148 1.00 0.00 C ATOM 302 O CYS A 23 -4.772 -4.053 8.356 1.00 0.00 O ATOM 303 CB CYS A 23 -5.355 -1.485 6.542 1.00 0.00 C ATOM 304 SG CYS A 23 -7.057 -1.941 6.078 1.00 0.00 S ATOM 0 H CYS A 23 -4.785 -2.740 4.409 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.436 -2.354 6.969 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.359 -1.095 7.560 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.017 -0.677 5.893 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.373 -1.359 4.959 1.00 0.00 H new ATOM 309 N ASP A 24 -5.591 -4.724 6.371 1.00 0.00 N ATOM 310 CA ASP A 24 -6.187 -5.943 6.906 1.00 0.00 C ATOM 311 C ASP A 24 -7.317 -5.616 7.876 1.00 0.00 C ATOM 312 O ASP A 24 -7.427 -6.218 8.945 1.00 0.00 O ATOM 313 CB ASP A 24 -5.124 -6.790 7.608 1.00 0.00 C ATOM 314 CG ASP A 24 -5.528 -8.247 7.723 1.00 0.00 C ATOM 315 OD1 ASP A 24 -6.381 -8.560 8.579 1.00 0.00 O ATOM 316 OD2 ASP A 24 -4.989 -9.074 6.957 1.00 0.00 O ATOM 0 H ASP A 24 -5.729 -4.591 5.369 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.601 -6.511 6.073 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.185 -6.718 7.058 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.942 -6.387 8.604 1.00 0.00 H new ATOM 321 N LEU A 25 -8.155 -4.657 7.498 1.00 0.00 N ATOM 322 CA LEU A 25 -9.278 -4.247 8.335 1.00 0.00 C ATOM 323 C LEU A 25 -10.601 -4.715 7.739 1.00 0.00 C ATOM 324 O LEU A 25 -10.703 -4.942 6.534 1.00 0.00 O ATOM 325 CB LEU A 25 -9.288 -2.726 8.500 1.00 0.00 C ATOM 326 CG LEU A 25 -10.096 -2.185 9.680 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.341 -2.392 10.984 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.417 -0.711 9.476 1.00 0.00 C ATOM 0 H LEU A 25 -8.078 -4.148 6.617 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.158 -4.711 9.314 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.258 -2.385 8.604 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.679 -2.284 7.584 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.034 -2.737 9.736 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.932 -2.001 11.812 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.163 -3.457 11.136 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.387 -1.867 10.939 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.992 -0.343 10.325 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.489 -0.145 9.393 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.999 -0.588 8.563 1.00 0.00 H new ATOM 340 N GLU A 26 -11.613 -4.853 8.590 1.00 0.00 N ATOM 341 CA GLU A 26 -12.930 -5.292 8.146 1.00 0.00 C ATOM 342 C GLU A 26 -13.680 -4.154 7.461 1.00 0.00 C ATOM 343 O GLU A 26 -13.849 -3.075 8.031 1.00 0.00 O ATOM 344 CB GLU A 26 -13.745 -5.815 9.331 1.00 0.00 C ATOM 345 CG GLU A 26 -14.890 -6.728 8.927 1.00 0.00 C ATOM 346 CD GLU A 26 -15.605 -7.330 10.121 1.00 0.00 C ATOM 347 OE1 GLU A 26 -15.084 -8.310 10.692 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.686 -6.821 10.484 1.00 0.00 O ATOM 0 H GLU A 26 -11.546 -4.667 9.591 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.792 -6.099 7.426 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.082 -6.355 10.007 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.146 -4.968 9.887 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.604 -6.165 8.326 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.505 -7.530 8.296 1.00 0.00 H new ATOM 355 N LEU A 27 -14.128 -4.401 6.235 1.00 0.00 N ATOM 356 CA LEU A 27 -14.860 -3.398 5.470 1.00 0.00 C ATOM 357 C LEU A 27 -15.742 -4.054 4.413 1.00 0.00 C ATOM 358 O LEU A 27 -15.275 -4.873 3.622 1.00 0.00 O ATOM 359 CB LEU A 27 -13.886 -2.424 4.805 1.00 0.00 C ATOM 360 CG LEU A 27 -13.223 -1.401 5.728 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.860 -1.897 6.183 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.097 -0.055 5.030 1.00 0.00 C ATOM 0 H LEU A 27 -13.997 -5.288 5.749 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.500 -2.848 6.160 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.103 -3.003 4.315 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.420 -1.885 4.023 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.853 -1.273 6.608 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.403 -1.156 6.839 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.976 -2.837 6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.221 -2.055 5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.623 0.660 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.490 -0.166 4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.088 0.307 4.755 1.00 0.00 H new ATOM 374 N SER A 28 -17.020 -3.688 4.405 1.00 0.00 N ATOM 375 CA SER A 28 -17.968 -4.243 3.446 1.00 0.00 C ATOM 376 C SER A 28 -17.531 -3.945 2.015 1.00 0.00 C ATOM 377 O SER A 28 -17.193 -2.808 1.682 1.00 0.00 O ATOM 378 CB SER A 28 -19.367 -3.675 3.693 1.00 0.00 C ATOM 379 OG SER A 28 -20.330 -4.317 2.875 1.00 0.00 O ATOM 0 H SER A 28 -17.423 -3.010 5.052 1.00 0.00 H new ATOM 0 HA SER A 28 -17.993 -5.324 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.634 -3.801 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 28 -19.369 -2.604 3.490 1.00 0.00 H new ATOM 0 HG SER A 28 -21.216 -3.937 3.053 1.00 0.00 H new ATOM 385 N ILE A 29 -17.540 -4.973 1.174 1.00 0.00 N ATOM 386 CA ILE A 29 -17.146 -4.822 -0.221 1.00 0.00 C ATOM 387 C ILE A 29 -17.619 -3.486 -0.784 1.00 0.00 C ATOM 388 O ILE A 29 -16.888 -2.813 -1.512 1.00 0.00 O ATOM 389 CB ILE A 29 -17.708 -5.961 -1.092 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.226 -5.814 -2.537 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.228 -5.973 -1.033 1.00 0.00 C ATOM 392 CD1 ILE A 29 -17.258 -7.108 -3.319 1.00 0.00 C ATOM 0 H ILE A 29 -17.816 -5.920 1.434 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.057 -4.860 -0.247 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.342 -6.911 -0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -17.847 -5.076 -3.045 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.207 -5.426 -2.534 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -19.610 -6.784 -1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.551 -6.122 -0.003 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.614 -5.022 -1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.903 -6.929 -4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -16.615 -7.842 -2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.279 -7.487 -3.353 1.00 0.00 H new ATOM 404 N LEU A 30 -18.845 -3.107 -0.442 1.00 0.00 N ATOM 405 CA LEU A 30 -19.417 -1.850 -0.912 1.00 0.00 C ATOM 406 C LEU A 30 -18.467 -0.687 -0.645 1.00 0.00 C ATOM 407 O LEU A 30 -18.247 0.161 -1.510 1.00 0.00 O ATOM 408 CB LEU A 30 -20.762 -1.592 -0.231 1.00 0.00 C ATOM 409 CG LEU A 30 -21.838 -2.657 -0.446 1.00 0.00 C ATOM 410 CD1 LEU A 30 -23.034 -2.397 0.456 1.00 0.00 C ATOM 411 CD2 LEU A 30 -22.267 -2.694 -1.906 1.00 0.00 C ATOM 0 H LEU A 30 -19.463 -3.652 0.159 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.572 -1.929 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.590 -1.489 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -21.149 -0.637 -0.585 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.418 -3.629 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -23.789 -3.165 0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -22.716 -2.421 1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -23.455 -1.418 0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -23.033 -3.457 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -22.669 -1.722 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.406 -2.929 -2.532 1.00 0.00 H new ATOM 423 N LYS A 31 -17.906 -0.653 0.559 1.00 0.00 N ATOM 424 CA LYS A 31 -16.977 0.404 0.941 1.00 0.00 C ATOM 425 C LYS A 31 -15.554 0.058 0.514 1.00 0.00 C ATOM 426 O LYS A 31 -14.824 0.909 0.004 1.00 0.00 O ATOM 427 CB LYS A 31 -17.026 0.632 2.454 1.00 0.00 C ATOM 428 CG LYS A 31 -18.420 0.926 2.980 1.00 0.00 C ATOM 429 CD LYS A 31 -18.424 1.084 4.491 1.00 0.00 C ATOM 430 CE LYS A 31 -18.464 -0.265 5.192 1.00 0.00 C ATOM 431 NZ LYS A 31 -17.097 -0.794 5.455 1.00 0.00 N ATOM 0 H LYS A 31 -18.079 -1.346 1.287 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.278 1.320 0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.635 -0.251 2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.368 1.462 2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.800 1.837 2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -19.095 0.119 2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.534 1.631 4.803 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.286 1.678 4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -19.004 -0.169 6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.017 -0.977 4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.125 -1.436 6.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.759 -1.312 4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.452 -0.004 5.657 1.00 0.00 H new ATOM 445 N LEU A 32 -15.167 -1.195 0.724 1.00 0.00 N ATOM 446 CA LEU A 32 -13.831 -1.655 0.359 1.00 0.00 C ATOM 447 C LEU A 32 -13.323 -0.923 -0.879 1.00 0.00 C ATOM 448 O LEU A 32 -12.322 -0.208 -0.824 1.00 0.00 O ATOM 449 CB LEU A 32 -13.840 -3.163 0.106 1.00 0.00 C ATOM 450 CG LEU A 32 -12.541 -3.761 -0.434 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.653 -4.229 0.709 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.837 -4.910 -1.386 1.00 0.00 C ATOM 0 H LEU A 32 -15.759 -1.911 1.145 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.159 -1.437 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.087 -3.666 1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.641 -3.388 -0.599 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.010 -2.986 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.733 -4.652 0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.412 -3.383 1.352 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.177 -4.988 1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.900 -5.323 -1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.391 -5.686 -0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.432 -4.545 -2.223 1.00 0.00 H new ATOM 464 N LYS A 33 -14.021 -1.104 -1.995 1.00 0.00 N ATOM 465 CA LYS A 33 -13.644 -0.458 -3.247 1.00 0.00 C ATOM 466 C LYS A 33 -13.064 0.929 -2.991 1.00 0.00 C ATOM 467 O LYS A 33 -11.889 1.179 -3.259 1.00 0.00 O ATOM 468 CB LYS A 33 -14.856 -0.353 -4.175 1.00 0.00 C ATOM 469 CG LYS A 33 -15.246 -1.672 -4.818 1.00 0.00 C ATOM 470 CD LYS A 33 -16.580 -1.569 -5.538 1.00 0.00 C ATOM 471 CE LYS A 33 -16.424 -0.935 -6.912 1.00 0.00 C ATOM 472 NZ LYS A 33 -16.530 0.549 -6.854 1.00 0.00 N ATOM 0 H LYS A 33 -14.851 -1.693 -2.058 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.879 -1.069 -3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.705 0.030 -3.608 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.641 0.374 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -14.473 -1.976 -5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -15.303 -2.447 -4.054 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -17.016 -2.562 -5.642 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -17.273 -0.977 -4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -15.458 -1.214 -7.333 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -17.189 -1.328 -7.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -17.365 0.859 -7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -16.623 0.852 -5.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -15.676 0.974 -7.267 1.00 0.00 H new ATOM 486 N GLU A 34 -13.895 1.826 -2.469 1.00 0.00 N ATOM 487 CA GLU A 34 -13.463 3.188 -2.177 1.00 0.00 C ATOM 488 C GLU A 34 -12.331 3.191 -1.153 1.00 0.00 C ATOM 489 O GLU A 34 -11.358 3.934 -1.288 1.00 0.00 O ATOM 490 CB GLU A 34 -14.638 4.019 -1.658 1.00 0.00 C ATOM 491 CG GLU A 34 -15.488 4.626 -2.761 1.00 0.00 C ATOM 492 CD GLU A 34 -14.705 5.576 -3.646 1.00 0.00 C ATOM 493 OE1 GLU A 34 -14.277 6.637 -3.145 1.00 0.00 O ATOM 494 OE2 GLU A 34 -14.520 5.258 -4.839 1.00 0.00 O ATOM 0 H GLU A 34 -14.870 1.634 -2.240 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.095 3.632 -3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.268 3.389 -1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.255 4.819 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.907 3.827 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -16.328 5.159 -2.315 1.00 0.00 H new ATOM 501 N HIS A 35 -12.466 2.355 -0.128 1.00 0.00 N ATOM 502 CA HIS A 35 -11.455 2.262 0.920 1.00 0.00 C ATOM 503 C HIS A 35 -10.082 1.962 0.325 1.00 0.00 C ATOM 504 O HIS A 35 -9.186 2.805 0.354 1.00 0.00 O ATOM 505 CB HIS A 35 -11.835 1.177 1.928 1.00 0.00 C ATOM 506 CG HIS A 35 -10.664 0.618 2.675 1.00 0.00 C ATOM 507 ND1 HIS A 35 -9.995 1.316 3.658 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.044 -0.582 2.581 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.013 0.571 4.134 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.021 -0.586 3.497 1.00 0.00 N ATOM 0 H HIS A 35 -13.264 1.733 -0.001 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.407 3.223 1.432 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.548 1.589 2.642 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.342 0.367 1.404 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.223 2.260 3.969 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.306 -1.387 1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.321 0.859 4.912 1.00 0.00 H new ATOM 518 N GLU A 36 -9.926 0.756 -0.212 1.00 0.00 N ATOM 519 CA GLU A 36 -8.661 0.346 -0.812 1.00 0.00 C ATOM 520 C GLU A 36 -8.049 1.485 -1.622 1.00 0.00 C ATOM 521 O GLU A 36 -6.893 1.856 -1.416 1.00 0.00 O ATOM 522 CB GLU A 36 -8.869 -0.877 -1.707 1.00 0.00 C ATOM 523 CG GLU A 36 -8.738 -2.200 -0.970 1.00 0.00 C ATOM 524 CD GLU A 36 -8.778 -3.394 -1.904 1.00 0.00 C ATOM 525 OE1 GLU A 36 -8.384 -3.243 -3.079 1.00 0.00 O ATOM 526 OE2 GLU A 36 -9.203 -4.481 -1.458 1.00 0.00 O ATOM 0 H GLU A 36 -10.658 0.047 -0.244 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.974 0.086 -0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.858 -0.820 -2.161 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.143 -0.850 -2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.801 -2.210 -0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.543 -2.287 -0.241 1.00 0.00 H new ATOM 533 N ASP A 37 -8.831 2.034 -2.544 1.00 0.00 N ATOM 534 CA ASP A 37 -8.367 3.131 -3.386 1.00 0.00 C ATOM 535 C ASP A 37 -7.488 4.092 -2.591 1.00 0.00 C ATOM 536 O ASP A 37 -6.448 4.540 -3.073 1.00 0.00 O ATOM 537 CB ASP A 37 -9.558 3.884 -3.982 1.00 0.00 C ATOM 538 CG ASP A 37 -9.166 5.238 -4.540 1.00 0.00 C ATOM 539 OD1 ASP A 37 -8.125 5.319 -5.224 1.00 0.00 O ATOM 540 OD2 ASP A 37 -9.901 6.217 -4.291 1.00 0.00 O ATOM 0 H ASP A 37 -9.790 1.738 -2.728 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.772 2.708 -4.196 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.004 3.283 -4.774 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.321 4.017 -3.215 1.00 0.00 H new ATOM 545 N TYR A 38 -7.915 4.405 -1.373 1.00 0.00 N ATOM 546 CA TYR A 38 -7.169 5.315 -0.513 1.00 0.00 C ATOM 547 C TYR A 38 -6.125 4.560 0.305 1.00 0.00 C ATOM 548 O TYR A 38 -4.940 4.895 0.283 1.00 0.00 O ATOM 549 CB TYR A 38 -8.121 6.063 0.422 1.00 0.00 C ATOM 550 CG TYR A 38 -7.414 6.894 1.468 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.025 6.337 2.680 1.00 0.00 C ATOM 552 CD2 TYR A 38 -7.135 8.237 1.246 1.00 0.00 C ATOM 553 CE1 TYR A 38 -6.379 7.092 3.639 1.00 0.00 C ATOM 554 CE2 TYR A 38 -6.489 9.000 2.199 1.00 0.00 C ATOM 555 CZ TYR A 38 -6.114 8.423 3.394 1.00 0.00 C ATOM 556 OH TYR A 38 -5.470 9.179 4.347 1.00 0.00 O ATOM 0 H TYR A 38 -8.774 4.042 -0.959 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.655 6.035 -1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.764 6.712 -0.172 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.769 5.342 0.920 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.232 5.295 2.876 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -7.428 8.692 0.312 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.083 6.643 4.575 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.279 10.042 2.009 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.359 10.095 4.018 1.00 0.00 H new ATOM 566 N CYS A 39 -6.575 3.538 1.026 1.00 0.00 N ATOM 567 CA CYS A 39 -5.682 2.733 1.852 1.00 0.00 C ATOM 568 C CYS A 39 -4.312 2.595 1.196 1.00 0.00 C ATOM 569 O CYS A 39 -3.286 2.575 1.875 1.00 0.00 O ATOM 570 CB CYS A 39 -6.287 1.349 2.092 1.00 0.00 C ATOM 571 SG CYS A 39 -5.515 0.428 3.462 1.00 0.00 S ATOM 0 H CYS A 39 -7.552 3.248 1.055 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.557 3.239 2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.352 1.460 2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.198 0.762 1.178 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.761 -0.841 3.324 1.00 0.00 H new ATOM 576 N GLY A 40 -4.303 2.500 -0.131 1.00 0.00 N ATOM 577 CA GLY A 40 -3.054 2.365 -0.856 1.00 0.00 C ATOM 578 C GLY A 40 -2.454 3.705 -1.234 1.00 0.00 C ATOM 579 O GLY A 40 -1.254 3.923 -1.073 1.00 0.00 O ATOM 0 H GLY A 40 -5.139 2.514 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.341 1.811 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.223 1.779 -1.759 1.00 0.00 H new ATOM 583 N ALA A 41 -3.292 4.605 -1.739 1.00 0.00 N ATOM 584 CA ALA A 41 -2.838 5.930 -2.141 1.00 0.00 C ATOM 585 C ALA A 41 -2.692 6.849 -0.933 1.00 0.00 C ATOM 586 O ALA A 41 -2.411 8.039 -1.077 1.00 0.00 O ATOM 587 CB ALA A 41 -3.800 6.534 -3.153 1.00 0.00 C ATOM 0 H ALA A 41 -4.289 4.440 -1.879 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.858 5.826 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.448 7.524 -3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.851 5.894 -4.034 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.791 6.618 -2.708 1.00 0.00 H new ATOM 593 N ARG A 42 -2.886 6.290 0.257 1.00 0.00 N ATOM 594 CA ARG A 42 -2.778 7.061 1.490 1.00 0.00 C ATOM 595 C ARG A 42 -1.317 7.254 1.884 1.00 0.00 C ATOM 596 O ARG A 42 -0.427 6.578 1.366 1.00 0.00 O ATOM 597 CB ARG A 42 -3.535 6.362 2.621 1.00 0.00 C ATOM 598 CG ARG A 42 -2.677 5.395 3.421 1.00 0.00 C ATOM 599 CD ARG A 42 -3.457 4.780 4.572 1.00 0.00 C ATOM 600 NE ARG A 42 -3.656 5.727 5.666 1.00 0.00 N ATOM 601 CZ ARG A 42 -3.809 5.364 6.934 1.00 0.00 C ATOM 602 NH1 ARG A 42 -3.786 4.081 7.267 1.00 0.00 N ATOM 603 NH2 ARG A 42 -3.986 6.285 7.873 1.00 0.00 N ATOM 0 H ARG A 42 -3.119 5.306 0.394 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.222 8.041 1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.942 7.116 3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -4.382 5.820 2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.310 4.605 2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.804 5.918 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.426 4.435 4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.925 3.904 4.943 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.679 6.722 5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.650 3.370 6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.904 3.805 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.005 7.273 7.621 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.103 6.005 8.847 1.00 0.00 H new ATOM 617 N THR A 43 -1.075 8.182 2.805 1.00 0.00 N ATOM 618 CA THR A 43 0.278 8.466 3.268 1.00 0.00 C ATOM 619 C THR A 43 0.355 8.440 4.790 1.00 0.00 C ATOM 620 O THR A 43 -0.459 9.062 5.471 1.00 0.00 O ATOM 621 CB THR A 43 0.769 9.835 2.763 1.00 0.00 C ATOM 622 OG1 THR A 43 -0.132 10.865 3.186 1.00 0.00 O ATOM 623 CG2 THR A 43 0.881 9.845 1.246 1.00 0.00 C ATOM 0 H THR A 43 -1.799 8.750 3.245 1.00 0.00 H new ATOM 0 HA THR A 43 0.921 7.686 2.861 1.00 0.00 H new ATOM 0 HB THR A 43 1.757 10.020 3.185 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.527 10.620 4.049 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.230 10.823 0.913 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.589 9.080 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 43 -0.096 9.640 0.808 1.00 0.00 H new ATOM 631 N GLU A 44 1.340 7.718 5.316 1.00 0.00 N ATOM 632 CA GLU A 44 1.522 7.613 6.759 1.00 0.00 C ATOM 633 C GLU A 44 2.953 7.964 7.154 1.00 0.00 C ATOM 634 O GLU A 44 3.909 7.559 6.491 1.00 0.00 O ATOM 635 CB GLU A 44 1.181 6.200 7.237 1.00 0.00 C ATOM 636 CG GLU A 44 2.180 5.148 6.787 1.00 0.00 C ATOM 637 CD GLU A 44 2.032 4.791 5.321 1.00 0.00 C ATOM 638 OE1 GLU A 44 0.884 4.756 4.831 1.00 0.00 O ATOM 639 OE2 GLU A 44 3.065 4.548 4.663 1.00 0.00 O ATOM 0 H GLU A 44 2.023 7.198 4.765 1.00 0.00 H new ATOM 0 HA GLU A 44 0.847 8.323 7.237 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.128 6.197 8.326 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.191 5.930 6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.191 5.512 6.968 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.052 4.249 7.390 1.00 0.00 H new ATOM 646 N LEU A 45 3.094 8.719 8.237 1.00 0.00 N ATOM 647 CA LEU A 45 4.408 9.126 8.722 1.00 0.00 C ATOM 648 C LEU A 45 5.223 7.915 9.167 1.00 0.00 C ATOM 649 O LEU A 45 4.705 7.013 9.825 1.00 0.00 O ATOM 650 CB LEU A 45 4.264 10.112 9.882 1.00 0.00 C ATOM 651 CG LEU A 45 5.385 11.141 10.032 1.00 0.00 C ATOM 652 CD1 LEU A 45 6.729 10.447 10.190 1.00 0.00 C ATOM 653 CD2 LEU A 45 5.407 12.084 8.838 1.00 0.00 C ATOM 0 H LEU A 45 2.314 9.062 8.797 1.00 0.00 H new ATOM 0 HA LEU A 45 4.935 9.615 7.902 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.321 10.646 9.763 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.194 9.543 10.809 1.00 0.00 H new ATOM 0 HG LEU A 45 5.195 11.729 10.930 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.515 11.195 10.295 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.709 9.814 11.077 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.927 9.834 9.311 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.211 12.809 8.962 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.572 11.512 7.925 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.453 12.607 8.770 1.00 0.00 H new ATOM 665 N CYS A 46 6.502 7.904 8.805 1.00 0.00 N ATOM 666 CA CYS A 46 7.389 6.806 9.168 1.00 0.00 C ATOM 667 C CYS A 46 8.138 7.116 10.461 1.00 0.00 C ATOM 668 O CYS A 46 8.423 8.274 10.763 1.00 0.00 O ATOM 669 CB CYS A 46 8.387 6.535 8.040 1.00 0.00 C ATOM 670 SG CYS A 46 9.240 4.931 8.171 1.00 0.00 S ATOM 0 H CYS A 46 6.947 8.643 8.261 1.00 0.00 H new ATOM 0 HA CYS A 46 6.779 5.917 9.327 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.861 6.578 7.086 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.132 7.331 8.029 1.00 0.00 H new ATOM 0 HG CYS A 46 10.234 4.898 7.334 1.00 0.00 H new ATOM 675 N GLY A 47 8.454 6.072 11.221 1.00 0.00 N ATOM 676 CA GLY A 47 9.167 6.254 12.472 1.00 0.00 C ATOM 677 C GLY A 47 10.671 6.177 12.299 1.00 0.00 C ATOM 678 O GLY A 47 11.423 6.718 13.108 1.00 0.00 O ATOM 0 H GLY A 47 8.229 5.104 10.993 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.903 7.221 12.900 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.847 5.493 13.183 1.00 0.00 H new ATOM 682 N ASN A 48 11.109 5.501 11.242 1.00 0.00 N ATOM 683 CA ASN A 48 12.534 5.353 10.967 1.00 0.00 C ATOM 684 C ASN A 48 13.113 6.641 10.387 1.00 0.00 C ATOM 685 O ASN A 48 13.967 7.281 11.000 1.00 0.00 O ATOM 686 CB ASN A 48 12.770 4.193 9.998 1.00 0.00 C ATOM 687 CG ASN A 48 14.234 3.812 9.898 1.00 0.00 C ATOM 688 OD1 ASN A 48 15.063 4.274 10.683 1.00 0.00 O ATOM 689 ND2 ASN A 48 14.560 2.963 8.930 1.00 0.00 N ATOM 0 H ASN A 48 10.499 5.047 10.562 1.00 0.00 H new ATOM 0 HA ASN A 48 13.040 5.140 11.909 1.00 0.00 H new ATOM 0 HB2 ASN A 48 12.194 3.327 10.325 1.00 0.00 H new ATOM 0 HB3 ASN A 48 12.401 4.468 9.010 1.00 0.00 H new ATOM 0 HD21 ASN A 48 15.530 2.669 8.815 1.00 0.00 H new ATOM 0 HD22 ASN A 48 13.840 2.605 8.302 1.00 0.00 H new ATOM 696 N CYS A 49 12.640 7.014 9.203 1.00 0.00 N ATOM 697 CA CYS A 49 13.109 8.224 8.539 1.00 0.00 C ATOM 698 C CYS A 49 12.323 9.444 9.012 1.00 0.00 C ATOM 699 O CYS A 49 12.901 10.429 9.468 1.00 0.00 O ATOM 700 CB CYS A 49 12.983 8.080 7.021 1.00 0.00 C ATOM 701 SG CYS A 49 11.399 7.369 6.471 1.00 0.00 S ATOM 0 H CYS A 49 11.932 6.495 8.683 1.00 0.00 H new ATOM 0 HA CYS A 49 14.158 8.367 8.798 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.108 9.061 6.562 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.797 7.452 6.657 1.00 0.00 H new ATOM 0 HG CYS A 49 11.387 7.288 5.174 1.00 0.00 H new ATOM 706 N GLY A 50 11.000 9.368 8.900 1.00 0.00 N ATOM 707 CA GLY A 50 10.156 10.471 9.321 1.00 0.00 C ATOM 708 C GLY A 50 9.600 11.256 8.148 1.00 0.00 C ATOM 709 O GLY A 50 9.481 12.479 8.212 1.00 0.00 O ATOM 0 H GLY A 50 10.498 8.563 8.525 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.331 10.085 9.920 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.730 11.140 9.962 1.00 0.00 H new ATOM 713 N ARG A 51 9.260 10.550 7.075 1.00 0.00 N ATOM 714 CA ARG A 51 8.717 11.188 5.882 1.00 0.00 C ATOM 715 C ARG A 51 7.406 10.530 5.462 1.00 0.00 C ATOM 716 O ARG A 51 7.126 9.391 5.833 1.00 0.00 O ATOM 717 CB ARG A 51 9.726 11.117 4.734 1.00 0.00 C ATOM 718 CG ARG A 51 9.815 9.744 4.086 1.00 0.00 C ATOM 719 CD ARG A 51 8.842 9.613 2.925 1.00 0.00 C ATOM 720 NE ARG A 51 9.352 10.243 1.710 1.00 0.00 N ATOM 721 CZ ARG A 51 8.968 9.897 0.486 1.00 0.00 C ATOM 722 NH1 ARG A 51 8.073 8.934 0.316 1.00 0.00 N ATOM 723 NH2 ARG A 51 9.477 10.517 -0.571 1.00 0.00 N ATOM 0 H ARG A 51 9.351 9.536 7.007 1.00 0.00 H new ATOM 0 HA ARG A 51 8.520 12.234 6.119 1.00 0.00 H new ATOM 0 HB2 ARG A 51 9.453 11.851 3.975 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.710 11.397 5.109 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.831 9.573 3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.603 8.975 4.829 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.648 8.558 2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.890 10.068 3.197 1.00 0.00 H new ATOM 0 HE ARG A 51 10.041 10.989 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.677 8.457 1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.780 8.670 -0.625 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.164 11.260 -0.444 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.181 10.250 -1.510 1.00 0.00 H new ATOM 737 N ASN A 52 6.606 11.256 4.688 1.00 0.00 N ATOM 738 CA ASN A 52 5.324 10.743 4.219 1.00 0.00 C ATOM 739 C ASN A 52 5.525 9.604 3.224 1.00 0.00 C ATOM 740 O ASN A 52 6.018 9.814 2.115 1.00 0.00 O ATOM 741 CB ASN A 52 4.509 11.864 3.570 1.00 0.00 C ATOM 742 CG ASN A 52 4.210 12.995 4.536 1.00 0.00 C ATOM 743 OD1 ASN A 52 4.657 14.125 4.343 1.00 0.00 O ATOM 744 ND2 ASN A 52 3.451 12.693 5.583 1.00 0.00 N ATOM 0 H ASN A 52 6.823 12.201 4.372 1.00 0.00 H new ATOM 0 HA ASN A 52 4.778 10.358 5.080 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.055 12.257 2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.572 11.456 3.191 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.217 13.412 6.267 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.102 11.742 5.703 1.00 0.00 H new ATOM 751 N VAL A 53 5.139 8.398 3.627 1.00 0.00 N ATOM 752 CA VAL A 53 5.274 7.226 2.771 1.00 0.00 C ATOM 753 C VAL A 53 3.915 6.604 2.472 1.00 0.00 C ATOM 754 O VAL A 53 3.031 6.574 3.329 1.00 0.00 O ATOM 755 CB VAL A 53 6.183 6.162 3.416 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.437 5.018 2.446 1.00 0.00 C ATOM 757 CG2 VAL A 53 7.493 6.786 3.871 1.00 0.00 C ATOM 0 H VAL A 53 4.730 8.207 4.542 1.00 0.00 H new ATOM 0 HA VAL A 53 5.728 7.565 1.840 1.00 0.00 H new ATOM 0 HB VAL A 53 5.676 5.758 4.292 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.081 4.276 2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.489 4.555 2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.924 5.402 1.550 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.123 6.020 4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.008 7.218 3.013 1.00 0.00 H new ATOM 0 HG23 VAL A 53 7.289 7.568 4.603 1.00 0.00 H new ATOM 767 N LEU A 54 3.755 6.106 1.251 1.00 0.00 N ATOM 768 CA LEU A 54 2.502 5.483 0.837 1.00 0.00 C ATOM 769 C LEU A 54 2.435 4.032 1.305 1.00 0.00 C ATOM 770 O LEU A 54 3.426 3.304 1.248 1.00 0.00 O ATOM 771 CB LEU A 54 2.356 5.547 -0.684 1.00 0.00 C ATOM 772 CG LEU A 54 2.351 6.947 -1.299 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.940 6.915 -2.701 1.00 0.00 C ATOM 774 CD2 LEU A 54 0.940 7.514 -1.324 1.00 0.00 C ATOM 0 H LEU A 54 4.477 6.121 0.530 1.00 0.00 H new ATOM 0 HA LEU A 54 1.682 6.033 1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.171 4.978 -1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.428 5.047 -0.961 1.00 0.00 H new ATOM 0 HG LEU A 54 2.970 7.597 -0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.929 7.920 -3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.967 6.552 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.347 6.250 -3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.956 8.511 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.297 6.865 -1.918 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.554 7.574 -0.306 1.00 0.00 H new ATOM 786 N VAL A 55 1.259 3.618 1.766 1.00 0.00 N ATOM 787 CA VAL A 55 1.062 2.254 2.241 1.00 0.00 C ATOM 788 C VAL A 55 1.472 1.238 1.180 1.00 0.00 C ATOM 789 O VAL A 55 2.120 0.236 1.482 1.00 0.00 O ATOM 790 CB VAL A 55 -0.406 2.004 2.635 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.666 0.516 2.810 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.755 2.768 3.903 1.00 0.00 C ATOM 0 H VAL A 55 0.429 4.208 1.821 1.00 0.00 H new ATOM 0 HA VAL A 55 1.693 2.131 3.121 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.047 2.368 1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.708 0.359 3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.458 -0.002 1.874 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.018 0.123 3.594 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.796 2.580 4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -0.109 2.437 4.716 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.610 3.835 3.736 1.00 0.00 H new ATOM 802 N LYS A 56 1.090 1.504 -0.064 1.00 0.00 N ATOM 803 CA LYS A 56 1.420 0.615 -1.172 1.00 0.00 C ATOM 804 C LYS A 56 2.927 0.565 -1.401 1.00 0.00 C ATOM 805 O LYS A 56 3.458 -0.434 -1.885 1.00 0.00 O ATOM 806 CB LYS A 56 0.714 1.076 -2.450 1.00 0.00 C ATOM 807 CG LYS A 56 1.230 2.401 -2.985 1.00 0.00 C ATOM 808 CD LYS A 56 0.484 2.824 -4.239 1.00 0.00 C ATOM 809 CE LYS A 56 1.253 3.882 -5.015 1.00 0.00 C ATOM 810 NZ LYS A 56 2.501 3.334 -5.614 1.00 0.00 N ATOM 0 H LYS A 56 0.551 2.328 -0.331 1.00 0.00 H new ATOM 0 HA LYS A 56 1.077 -0.387 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.835 0.312 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.354 1.164 -2.253 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.123 3.170 -2.220 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.294 2.316 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.317 1.955 -4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.497 3.213 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.619 4.286 -5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.502 4.710 -4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.824 3.961 -6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.238 3.271 -4.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.314 2.386 -6.000 1.00 0.00 H new ATOM 824 N ASP A 57 3.610 1.649 -1.048 1.00 0.00 N ATOM 825 CA ASP A 57 5.057 1.727 -1.212 1.00 0.00 C ATOM 826 C ASP A 57 5.774 1.054 -0.046 1.00 0.00 C ATOM 827 O ASP A 57 6.837 0.457 -0.218 1.00 0.00 O ATOM 828 CB ASP A 57 5.500 3.186 -1.325 1.00 0.00 C ATOM 829 CG ASP A 57 6.899 3.324 -1.895 1.00 0.00 C ATOM 830 OD1 ASP A 57 7.095 2.970 -3.076 1.00 0.00 O ATOM 831 OD2 ASP A 57 7.796 3.785 -1.159 1.00 0.00 O ATOM 0 H ASP A 57 3.185 2.485 -0.647 1.00 0.00 H new ATOM 0 HA ASP A 57 5.323 1.202 -2.130 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.798 3.728 -1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.465 3.651 -0.340 1.00 0.00 H new ATOM 836 N LEU A 58 5.185 1.154 1.141 1.00 0.00 N ATOM 837 CA LEU A 58 5.767 0.556 2.337 1.00 0.00 C ATOM 838 C LEU A 58 6.367 -0.811 2.025 1.00 0.00 C ATOM 839 O LEU A 58 7.280 -1.272 2.711 1.00 0.00 O ATOM 840 CB LEU A 58 4.708 0.422 3.432 1.00 0.00 C ATOM 841 CG LEU A 58 4.361 1.704 4.190 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.240 1.449 5.186 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.590 2.254 4.898 1.00 0.00 C ATOM 0 H LEU A 58 4.305 1.644 1.300 1.00 0.00 H new ATOM 0 HA LEU A 58 6.564 1.211 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.795 0.032 2.981 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.051 -0.321 4.152 1.00 0.00 H new ATOM 0 HG LEU A 58 4.018 2.447 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.007 2.373 5.716 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.354 1.102 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.555 0.690 5.902 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.324 3.166 5.432 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.963 1.514 5.606 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.364 2.476 4.163 1.00 0.00 H new ATOM 855 N LYS A 59 5.850 -1.455 0.984 1.00 0.00 N ATOM 856 CA LYS A 59 6.336 -2.768 0.577 1.00 0.00 C ATOM 857 C LYS A 59 7.840 -2.736 0.321 1.00 0.00 C ATOM 858 O LYS A 59 8.580 -3.597 0.797 1.00 0.00 O ATOM 859 CB LYS A 59 5.604 -3.239 -0.681 1.00 0.00 C ATOM 860 CG LYS A 59 5.944 -2.431 -1.922 1.00 0.00 C ATOM 861 CD LYS A 59 5.131 -2.883 -3.123 1.00 0.00 C ATOM 862 CE LYS A 59 5.635 -2.246 -4.409 1.00 0.00 C ATOM 863 NZ LYS A 59 5.279 -0.802 -4.490 1.00 0.00 N ATOM 0 H LYS A 59 5.094 -1.088 0.406 1.00 0.00 H new ATOM 0 HA LYS A 59 6.138 -3.468 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.847 -4.286 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.529 -3.187 -0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 59 5.756 -1.374 -1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 59 7.007 -2.531 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.181 -3.968 -3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.083 -2.623 -2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.718 -2.357 -4.469 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.213 -2.773 -5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.761 -0.621 -5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.680 -0.546 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.147 -0.229 -4.474 1.00 0.00 H new ATOM 877 N THR A 60 8.286 -1.737 -0.434 1.00 0.00 N ATOM 878 CA THR A 60 9.701 -1.593 -0.753 1.00 0.00 C ATOM 879 C THR A 60 10.262 -0.292 -0.191 1.00 0.00 C ATOM 880 O THR A 60 11.320 0.174 -0.614 1.00 0.00 O ATOM 881 CB THR A 60 9.940 -1.626 -2.275 1.00 0.00 C ATOM 882 OG1 THR A 60 9.054 -0.712 -2.930 1.00 0.00 O ATOM 883 CG2 THR A 60 9.728 -3.028 -2.826 1.00 0.00 C ATOM 0 H THR A 60 7.688 -1.015 -0.836 1.00 0.00 H new ATOM 0 HA THR A 60 10.216 -2.436 -0.293 1.00 0.00 H new ATOM 0 HB THR A 60 10.972 -1.330 -2.465 1.00 0.00 H new ATOM 0 HG1 THR A 60 9.213 -0.738 -3.897 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.902 -3.026 -3.902 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.424 -3.716 -2.347 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.705 -3.347 -2.625 1.00 0.00 H new ATOM 891 N HIS A 61 9.547 0.290 0.767 1.00 0.00 N ATOM 892 CA HIS A 61 9.975 1.537 1.390 1.00 0.00 C ATOM 893 C HIS A 61 11.225 1.321 2.238 1.00 0.00 C ATOM 894 O HIS A 61 12.146 2.137 2.248 1.00 0.00 O ATOM 895 CB HIS A 61 8.852 2.113 2.253 1.00 0.00 C ATOM 896 CG HIS A 61 9.258 3.324 3.035 1.00 0.00 C ATOM 897 ND1 HIS A 61 9.952 4.379 2.481 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.062 3.646 4.335 1.00 0.00 C ATOM 899 CE1 HIS A 61 10.167 5.296 3.407 1.00 0.00 C ATOM 900 NE2 HIS A 61 9.636 4.876 4.541 1.00 0.00 N ATOM 0 H HIS A 61 8.669 -0.082 1.128 1.00 0.00 H new ATOM 0 HA HIS A 61 10.214 2.246 0.597 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.008 2.370 1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.505 1.344 2.944 1.00 0.00 H new ATOM 0 HD2 HIS A 61 8.549 3.047 5.073 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.688 6.231 3.262 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.650 5.383 5.426 1.00 0.00 H new ATOM 908 N PRO A 62 11.258 0.196 2.967 1.00 0.00 N ATOM 909 CA PRO A 62 12.389 -0.154 3.831 1.00 0.00 C ATOM 910 C PRO A 62 13.730 0.001 3.122 1.00 0.00 C ATOM 911 O PRO A 62 14.748 0.279 3.755 1.00 0.00 O ATOM 912 CB PRO A 62 12.132 -1.624 4.174 1.00 0.00 C ATOM 913 CG PRO A 62 10.657 -1.790 4.049 1.00 0.00 C ATOM 914 CD PRO A 62 10.195 -0.823 3.002 1.00 0.00 C ATOM 0 HA PRO A 62 12.452 0.497 4.703 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.664 -2.288 3.493 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.473 -1.861 5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 62 10.406 -2.813 3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.165 -1.592 5.001 1.00 0.00 H new ATOM 0 HD2 PRO A 62 10.076 -1.309 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.231 -0.386 3.260 1.00 0.00 H new ATOM 922 N GLU A 63 13.723 -0.182 1.806 1.00 0.00 N ATOM 923 CA GLU A 63 14.941 -0.062 1.012 1.00 0.00 C ATOM 924 C GLU A 63 15.413 1.388 0.956 1.00 0.00 C ATOM 925 O GLU A 63 16.564 1.690 1.273 1.00 0.00 O ATOM 926 CB GLU A 63 14.706 -0.589 -0.405 1.00 0.00 C ATOM 927 CG GLU A 63 14.560 -2.099 -0.477 1.00 0.00 C ATOM 928 CD GLU A 63 15.887 -2.804 -0.688 1.00 0.00 C ATOM 929 OE1 GLU A 63 16.698 -2.309 -1.499 1.00 0.00 O ATOM 930 OE2 GLU A 63 16.114 -3.848 -0.043 1.00 0.00 O ATOM 0 H GLU A 63 12.889 -0.414 1.267 1.00 0.00 H new ATOM 0 HA GLU A 63 15.717 -0.660 1.490 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.807 -0.126 -0.811 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.537 -0.282 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.103 -2.460 0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.882 -2.356 -1.291 1.00 0.00 H new ATOM 937 N VAL A 64 14.517 2.281 0.549 1.00 0.00 N ATOM 938 CA VAL A 64 14.840 3.699 0.452 1.00 0.00 C ATOM 939 C VAL A 64 14.413 4.449 1.709 1.00 0.00 C ATOM 940 O VAL A 64 14.383 5.679 1.731 1.00 0.00 O ATOM 941 CB VAL A 64 14.166 4.346 -0.773 1.00 0.00 C ATOM 942 CG1 VAL A 64 14.556 3.613 -2.047 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.655 4.365 -0.600 1.00 0.00 C ATOM 0 H VAL A 64 13.561 2.047 0.281 1.00 0.00 H new ATOM 0 HA VAL A 64 15.922 3.769 0.342 1.00 0.00 H new ATOM 0 HB VAL A 64 14.513 5.376 -0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 64 14.070 4.084 -2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 64 15.638 3.656 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 64 14.240 2.572 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.194 4.825 -1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.288 3.344 -0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.398 4.939 0.290 1.00 0.00 H new ATOM 953 N CYS A 65 14.083 3.698 2.754 1.00 0.00 N ATOM 954 CA CYS A 65 13.656 4.290 4.017 1.00 0.00 C ATOM 955 C CYS A 65 14.851 4.534 4.934 1.00 0.00 C ATOM 956 O CYS A 65 15.524 3.595 5.358 1.00 0.00 O ATOM 957 CB CYS A 65 12.642 3.381 4.713 1.00 0.00 C ATOM 958 SG CYS A 65 12.477 3.684 6.502 1.00 0.00 S ATOM 0 H CYS A 65 14.103 2.678 2.752 1.00 0.00 H new ATOM 0 HA CYS A 65 13.185 5.249 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 65 11.668 3.513 4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.934 2.342 4.557 1.00 0.00 H new ATOM 0 HG CYS A 65 12.130 4.921 6.702 1.00 0.00 H new ATOM 963 N GLY A 66 15.108 5.803 5.237 1.00 0.00 N ATOM 964 CA GLY A 66 16.221 6.148 6.102 1.00 0.00 C ATOM 965 C GLY A 66 17.257 7.005 5.401 1.00 0.00 C ATOM 966 O GLY A 66 17.718 8.006 5.950 1.00 0.00 O ATOM 0 H GLY A 66 14.565 6.598 4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 66 15.846 6.680 6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 66 16.694 5.234 6.463 1.00 0.00 H new