USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=11 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 110:sc= 0.192 USER MOD Set 1.2: A 49 CYS SG : rot -43:sc= 0.652 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -5.64! C(o=-4!,f=-4.5!) USER MOD Set 1.4: A 65 CYS SG : rot 51:sc= 0.749 USER MOD Set 2.1: A 20 CYS SG : rot -174:sc= 0.426 USER MOD Set 2.2: A 23 CYS SG : rot -130:sc= -1.62 USER MOD Set 2.3: A 35 HIS : no HE2:sc= -1.63 K(o=-2.6,f=-4) USER MOD Set 2.4: A 39 CYS SG : rot 96:sc= 0.26 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) 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=-0.0028) USER MOD Single : A 52 ASN : amide:sc= -0.142 K(o=-0.14,f=-4.1!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot -44:sc= 0.652 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.844 -9.324 4.380 1.00 0.00 N ATOM 211 CA LEU A 17 -17.806 -8.324 4.605 1.00 0.00 C ATOM 212 C LEU A 17 -16.524 -8.694 3.865 1.00 0.00 C ATOM 213 O LEU A 17 -16.269 -9.867 3.594 1.00 0.00 O ATOM 214 CB LEU A 17 -17.522 -8.184 6.102 1.00 0.00 C ATOM 215 CG LEU A 17 -18.725 -7.854 6.985 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.446 -8.234 8.431 1.00 0.00 C ATOM 217 CD2 LEU A 17 -19.077 -6.378 6.878 1.00 0.00 C ATOM 0 HA LEU A 17 -18.164 -7.370 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.081 -9.116 6.456 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.772 -7.405 6.238 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.578 -8.436 6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.314 -7.992 9.045 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.244 -9.303 8.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.580 -7.680 8.792 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.936 -6.162 7.513 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.227 -5.777 7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.321 -6.136 5.844 1.00 0.00 H new ATOM 229 N ALA A 18 -15.721 -7.685 3.543 1.00 0.00 N ATOM 230 CA ALA A 18 -14.464 -7.904 2.839 1.00 0.00 C ATOM 231 C ALA A 18 -13.285 -7.360 3.638 1.00 0.00 C ATOM 232 O ALA A 18 -13.391 -6.321 4.290 1.00 0.00 O ATOM 233 CB ALA A 18 -14.512 -7.262 1.461 1.00 0.00 C ATOM 0 H ALA A 18 -15.919 -6.708 3.759 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.324 -8.979 2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.566 -7.434 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.325 -7.702 0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.679 -6.190 1.565 1.00 0.00 H new ATOM 239 N VAL A 19 -12.161 -8.068 3.583 1.00 0.00 N ATOM 240 CA VAL A 19 -10.961 -7.655 4.301 1.00 0.00 C ATOM 241 C VAL A 19 -9.907 -7.113 3.344 1.00 0.00 C ATOM 242 O VAL A 19 -9.710 -7.647 2.251 1.00 0.00 O ATOM 243 CB VAL A 19 -10.358 -8.823 5.104 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.085 -8.384 5.811 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.372 -9.364 6.101 1.00 0.00 C ATOM 0 H VAL A 19 -12.057 -8.930 3.048 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.261 -6.866 4.991 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.102 -9.624 4.410 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.673 -9.222 6.373 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.356 -8.049 5.073 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.312 -7.566 6.494 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.929 -10.189 6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.661 -8.572 6.792 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.253 -9.720 5.567 1.00 0.00 H new ATOM 255 N CYS A 20 -9.229 -6.048 3.760 1.00 0.00 N ATOM 256 CA CYS A 20 -8.193 -5.432 2.940 1.00 0.00 C ATOM 257 C CYS A 20 -6.919 -6.271 2.952 1.00 0.00 C ATOM 258 O CYS A 20 -6.722 -7.105 3.835 1.00 0.00 O ATOM 259 CB CYS A 20 -7.891 -4.018 3.441 1.00 0.00 C ATOM 260 SG CYS A 20 -7.086 -2.948 2.206 1.00 0.00 S ATOM 0 H CYS A 20 -9.379 -5.594 4.661 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.560 -5.377 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.823 -3.550 3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.251 -4.085 4.321 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.759 -1.818 2.759 1.00 0.00 H new ATOM 265 N GLN A 21 -6.058 -6.044 1.965 1.00 0.00 N ATOM 266 CA GLN A 21 -4.803 -6.779 1.862 1.00 0.00 C ATOM 267 C GLN A 21 -3.632 -5.928 2.342 1.00 0.00 C ATOM 268 O GLN A 21 -2.579 -6.452 2.709 1.00 0.00 O ATOM 269 CB GLN A 21 -4.566 -7.226 0.418 1.00 0.00 C ATOM 270 CG GLN A 21 -4.458 -6.072 -0.565 1.00 0.00 C ATOM 271 CD GLN A 21 -4.793 -6.482 -1.986 1.00 0.00 C ATOM 272 OE1 GLN A 21 -5.936 -6.824 -2.292 1.00 0.00 O ATOM 273 NE2 GLN A 21 -3.796 -6.451 -2.862 1.00 0.00 N ATOM 0 H GLN A 21 -6.207 -5.357 1.226 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.874 -7.660 2.501 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.651 -7.816 0.375 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.382 -7.880 0.110 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.129 -5.271 -0.254 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.446 -5.669 -0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.864 -6.161 -2.564 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.962 -6.717 -3.833 1.00 0.00 H new ATOM 282 N HIS A 22 -3.822 -4.612 2.338 1.00 0.00 N ATOM 283 CA HIS A 22 -2.781 -3.688 2.773 1.00 0.00 C ATOM 284 C HIS A 22 -2.891 -3.412 4.270 1.00 0.00 C ATOM 285 O HIS A 22 -1.939 -3.624 5.022 1.00 0.00 O ATOM 286 CB HIS A 22 -2.875 -2.376 1.993 1.00 0.00 C ATOM 287 CG HIS A 22 -3.085 -2.568 0.522 1.00 0.00 C ATOM 288 ND1 HIS A 22 -2.066 -2.894 -0.347 1.00 0.00 N ATOM 289 CD2 HIS A 22 -4.207 -2.480 -0.231 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.551 -2.996 -1.572 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.848 -2.750 -1.528 1.00 0.00 N ATOM 0 H HIS A 22 -4.687 -4.162 2.038 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.814 -4.150 2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.696 -1.782 2.395 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.961 -1.803 2.150 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.199 -2.242 0.123 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.984 -3.239 -2.458 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.480 -2.759 -2.328 1.00 0.00 H new ATOM 299 N CYS A 23 -4.057 -2.938 4.695 1.00 0.00 N ATOM 300 CA CYS A 23 -4.292 -2.632 6.101 1.00 0.00 C ATOM 301 C CYS A 23 -4.781 -3.867 6.852 1.00 0.00 C ATOM 302 O CYS A 23 -4.547 -4.010 8.053 1.00 0.00 O ATOM 303 CB CYS A 23 -5.314 -1.502 6.235 1.00 0.00 C ATOM 304 SG CYS A 23 -7.021 -1.992 5.830 1.00 0.00 S ATOM 0 H CYS A 23 -4.855 -2.757 4.085 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.347 -2.312 6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.289 -1.123 7.257 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.019 -0.680 5.583 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.527 -1.144 4.985 1.00 0.00 H new ATOM 309 N ASP A 24 -5.461 -4.757 6.138 1.00 0.00 N ATOM 310 CA ASP A 24 -5.983 -5.980 6.735 1.00 0.00 C ATOM 311 C ASP A 24 -7.057 -5.664 7.771 1.00 0.00 C ATOM 312 O ASP A 24 -7.093 -6.263 8.847 1.00 0.00 O ATOM 313 CB ASP A 24 -4.851 -6.779 7.384 1.00 0.00 C ATOM 314 CG ASP A 24 -5.169 -8.258 7.482 1.00 0.00 C ATOM 315 OD1 ASP A 24 -5.026 -8.965 6.462 1.00 0.00 O ATOM 316 OD2 ASP A 24 -5.559 -8.709 8.579 1.00 0.00 O ATOM 0 H ASP A 24 -5.664 -4.654 5.144 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.433 -6.578 5.943 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.937 -6.644 6.805 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.658 -6.385 8.382 1.00 0.00 H new ATOM 321 N LEU A 25 -7.930 -4.718 7.441 1.00 0.00 N ATOM 322 CA LEU A 25 -9.005 -4.321 8.343 1.00 0.00 C ATOM 323 C LEU A 25 -10.355 -4.815 7.833 1.00 0.00 C ATOM 324 O LEU A 25 -10.544 -5.001 6.631 1.00 0.00 O ATOM 325 CB LEU A 25 -9.032 -2.799 8.497 1.00 0.00 C ATOM 326 CG LEU A 25 -9.677 -2.265 9.777 1.00 0.00 C ATOM 327 CD1 LEU A 25 -8.848 -2.649 10.993 1.00 0.00 C ATOM 328 CD2 LEU A 25 -9.846 -0.755 9.699 1.00 0.00 C ATOM 0 H LEU A 25 -7.914 -4.212 6.556 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.816 -4.776 9.315 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.007 -2.431 8.450 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.562 -2.377 7.643 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.664 -2.716 9.879 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.322 -2.260 11.894 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.779 -3.735 11.058 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.847 -2.227 10.899 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.306 -0.392 10.618 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.870 -0.286 9.572 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.483 -0.503 8.851 1.00 0.00 H new ATOM 340 N GLU A 26 -11.290 -5.024 8.754 1.00 0.00 N ATOM 341 CA GLU A 26 -12.622 -5.496 8.396 1.00 0.00 C ATOM 342 C GLU A 26 -13.485 -4.348 7.880 1.00 0.00 C ATOM 343 O GLU A 26 -13.716 -3.364 8.585 1.00 0.00 O ATOM 344 CB GLU A 26 -13.296 -6.153 9.603 1.00 0.00 C ATOM 345 CG GLU A 26 -14.439 -7.083 9.230 1.00 0.00 C ATOM 346 CD GLU A 26 -15.095 -7.716 10.442 1.00 0.00 C ATOM 347 OE1 GLU A 26 -14.963 -7.155 11.549 1.00 0.00 O ATOM 348 OE2 GLU A 26 -15.741 -8.772 10.281 1.00 0.00 O ATOM 0 H GLU A 26 -11.150 -4.874 9.753 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.517 -6.235 7.601 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.550 -6.715 10.164 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.674 -5.375 10.266 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.187 -6.525 8.666 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.064 -7.868 8.573 1.00 0.00 H new ATOM 355 N LEU A 27 -13.960 -4.481 6.647 1.00 0.00 N ATOM 356 CA LEU A 27 -14.797 -3.455 6.035 1.00 0.00 C ATOM 357 C LEU A 27 -15.830 -4.080 5.102 1.00 0.00 C ATOM 358 O LEU A 27 -15.828 -5.291 4.880 1.00 0.00 O ATOM 359 CB LEU A 27 -13.933 -2.457 5.262 1.00 0.00 C ATOM 360 CG LEU A 27 -13.430 -1.250 6.054 1.00 0.00 C ATOM 361 CD1 LEU A 27 -12.099 -1.566 6.720 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.300 -0.034 5.148 1.00 0.00 C ATOM 0 H LEU A 27 -13.780 -5.289 6.051 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.324 -2.929 6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.070 -2.988 4.861 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.507 -2.093 4.410 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.158 -1.021 6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.756 -0.695 7.279 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.224 -2.408 7.400 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.362 -1.821 5.958 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.941 0.816 5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.593 -0.251 4.347 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.273 0.205 4.718 1.00 0.00 H new ATOM 374 N SER A 28 -16.710 -3.246 4.558 1.00 0.00 N ATOM 375 CA SER A 28 -17.749 -3.717 3.650 1.00 0.00 C ATOM 376 C SER A 28 -17.198 -3.898 2.239 1.00 0.00 C ATOM 377 O SER A 28 -16.234 -3.238 1.849 1.00 0.00 O ATOM 378 CB SER A 28 -18.922 -2.734 3.629 1.00 0.00 C ATOM 379 OG SER A 28 -20.020 -3.264 2.907 1.00 0.00 O ATOM 0 H SER A 28 -16.724 -2.241 4.730 1.00 0.00 H new ATOM 0 HA SER A 28 -18.100 -4.684 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.229 -2.508 4.650 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.605 -1.794 3.176 1.00 0.00 H new ATOM 0 HG SER A 28 -20.756 -2.617 2.910 1.00 0.00 H new ATOM 385 N ILE A 29 -17.816 -4.795 1.480 1.00 0.00 N ATOM 386 CA ILE A 29 -17.388 -5.063 0.112 1.00 0.00 C ATOM 387 C ILE A 29 -17.704 -3.885 -0.803 1.00 0.00 C ATOM 388 O ILE A 29 -16.932 -3.561 -1.707 1.00 0.00 O ATOM 389 CB ILE A 29 -18.059 -6.330 -0.450 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.618 -6.568 -1.896 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.573 -6.209 -0.366 1.00 0.00 C ATOM 392 CD1 ILE A 29 -16.379 -7.428 -2.015 1.00 0.00 C ATOM 0 H ILE A 29 -18.615 -5.349 1.788 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.309 -5.217 0.143 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.748 -7.185 0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.433 -7.042 -2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -17.430 -5.606 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.033 -7.112 -0.767 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.871 -6.082 0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.902 -5.346 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.124 -7.555 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -15.550 -6.946 -1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -16.569 -8.403 -1.567 1.00 0.00 H new ATOM 404 N LEU A 30 -18.844 -3.245 -0.563 1.00 0.00 N ATOM 405 CA LEU A 30 -19.262 -2.101 -1.364 1.00 0.00 C ATOM 406 C LEU A 30 -18.273 -0.948 -1.225 1.00 0.00 C ATOM 407 O LEU A 30 -17.896 -0.315 -2.212 1.00 0.00 O ATOM 408 CB LEU A 30 -20.660 -1.642 -0.944 1.00 0.00 C ATOM 409 CG LEU A 30 -21.744 -2.721 -0.931 1.00 0.00 C ATOM 410 CD1 LEU A 30 -22.962 -2.244 -0.155 1.00 0.00 C ATOM 411 CD2 LEU A 30 -22.131 -3.104 -2.352 1.00 0.00 C ATOM 0 H LEU A 30 -19.495 -3.500 0.180 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.287 -2.411 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.594 -1.209 0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.977 -0.845 -1.617 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.345 -3.605 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -23.723 -3.025 -0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -22.674 -2.020 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -23.363 -1.345 -0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -22.903 -3.873 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -22.511 -2.226 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.256 -3.488 -2.877 1.00 0.00 H new ATOM 423 N LYS A 31 -17.854 -0.680 0.007 1.00 0.00 N ATOM 424 CA LYS A 31 -16.906 0.394 0.277 1.00 0.00 C ATOM 425 C LYS A 31 -15.483 -0.039 -0.058 1.00 0.00 C ATOM 426 O LYS A 31 -14.678 0.758 -0.544 1.00 0.00 O ATOM 427 CB LYS A 31 -16.989 0.818 1.745 1.00 0.00 C ATOM 428 CG LYS A 31 -18.355 1.345 2.150 1.00 0.00 C ATOM 429 CD LYS A 31 -18.347 1.878 3.574 1.00 0.00 C ATOM 430 CE LYS A 31 -18.230 0.752 4.589 1.00 0.00 C ATOM 431 NZ LYS A 31 -18.496 1.225 5.976 1.00 0.00 N ATOM 0 H LYS A 31 -18.157 -1.193 0.835 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.167 1.242 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.736 -0.035 2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.241 1.588 1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.658 2.137 1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -19.094 0.548 2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.515 2.571 3.700 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.262 2.442 3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.934 -0.041 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.231 0.320 4.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.406 0.428 6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -17.809 1.964 6.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.459 1.614 6.031 1.00 0.00 H new ATOM 445 N LEU A 32 -15.178 -1.306 0.201 1.00 0.00 N ATOM 446 CA LEU A 32 -13.852 -1.846 -0.075 1.00 0.00 C ATOM 447 C LEU A 32 -13.250 -1.203 -1.321 1.00 0.00 C ATOM 448 O LEU A 32 -12.169 -0.617 -1.270 1.00 0.00 O ATOM 449 CB LEU A 32 -13.924 -3.363 -0.255 1.00 0.00 C ATOM 450 CG LEU A 32 -12.614 -4.059 -0.626 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.737 -4.236 0.603 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.892 -5.403 -1.284 1.00 0.00 C ATOM 0 H LEU A 32 -15.832 -1.979 0.602 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.210 -1.617 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.295 -3.801 0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.660 -3.582 -1.028 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.081 -3.431 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.809 -4.733 0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.509 -3.260 1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.263 -4.842 1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.948 -5.884 -1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.447 -6.038 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.480 -5.250 -2.189 1.00 0.00 H new ATOM 464 N LYS A 33 -13.959 -1.316 -2.439 1.00 0.00 N ATOM 465 CA LYS A 33 -13.499 -0.743 -3.698 1.00 0.00 C ATOM 466 C LYS A 33 -12.887 0.637 -3.477 1.00 0.00 C ATOM 467 O LYS A 33 -11.765 0.904 -3.906 1.00 0.00 O ATOM 468 CB LYS A 33 -14.659 -0.645 -4.692 1.00 0.00 C ATOM 469 CG LYS A 33 -14.869 -1.910 -5.507 1.00 0.00 C ATOM 470 CD LYS A 33 -15.493 -1.604 -6.859 1.00 0.00 C ATOM 471 CE LYS A 33 -14.439 -1.212 -7.883 1.00 0.00 C ATOM 472 NZ LYS A 33 -14.990 -1.194 -9.266 1.00 0.00 N ATOM 0 H LYS A 33 -14.855 -1.800 -2.499 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.732 -1.400 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.575 -0.417 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.476 0.188 -5.370 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -13.913 -2.414 -5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -15.511 -2.597 -4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.040 -2.477 -7.214 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -16.217 -0.796 -6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -14.042 -0.227 -7.637 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -13.606 -1.913 -7.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -14.241 -0.922 -9.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -15.346 -2.140 -9.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -15.769 -0.507 -9.321 1.00 0.00 H new ATOM 486 N GLU A 34 -13.632 1.508 -2.805 1.00 0.00 N ATOM 487 CA GLU A 34 -13.162 2.860 -2.527 1.00 0.00 C ATOM 488 C GLU A 34 -12.112 2.854 -1.419 1.00 0.00 C ATOM 489 O GLU A 34 -10.989 3.322 -1.609 1.00 0.00 O ATOM 490 CB GLU A 34 -14.333 3.761 -2.130 1.00 0.00 C ATOM 491 CG GLU A 34 -13.908 5.143 -1.664 1.00 0.00 C ATOM 492 CD GLU A 34 -15.032 5.902 -0.985 1.00 0.00 C ATOM 493 OE1 GLU A 34 -15.975 5.248 -0.493 1.00 0.00 O ATOM 494 OE2 GLU A 34 -14.969 7.148 -0.947 1.00 0.00 O ATOM 0 H GLU A 34 -14.563 1.302 -2.443 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.705 3.251 -3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.005 3.865 -2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.899 3.277 -1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.070 5.048 -0.973 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.552 5.717 -2.519 1.00 0.00 H new ATOM 501 N HIS A 35 -12.487 2.321 -0.260 1.00 0.00 N ATOM 502 CA HIS A 35 -11.579 2.253 0.879 1.00 0.00 C ATOM 503 C HIS A 35 -10.157 1.938 0.423 1.00 0.00 C ATOM 504 O HIS A 35 -9.202 2.587 0.847 1.00 0.00 O ATOM 505 CB HIS A 35 -12.054 1.195 1.875 1.00 0.00 C ATOM 506 CG HIS A 35 -10.957 0.643 2.732 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.580 1.213 3.930 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.155 -0.433 2.561 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.592 0.511 4.457 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.316 -0.494 3.646 1.00 0.00 N ATOM 0 H HIS A 35 -13.413 1.930 -0.085 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.577 3.227 1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.821 1.630 2.516 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.523 0.377 1.328 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.998 2.046 4.344 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.172 -1.117 1.726 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.095 0.723 5.392 1.00 0.00 H new ATOM 518 N GLU A 36 -10.027 0.937 -0.442 1.00 0.00 N ATOM 519 CA GLU A 36 -8.722 0.535 -0.953 1.00 0.00 C ATOM 520 C GLU A 36 -8.026 1.703 -1.647 1.00 0.00 C ATOM 521 O GLU A 36 -6.907 2.072 -1.293 1.00 0.00 O ATOM 522 CB GLU A 36 -8.869 -0.636 -1.926 1.00 0.00 C ATOM 523 CG GLU A 36 -8.779 -1.998 -1.257 1.00 0.00 C ATOM 524 CD GLU A 36 -8.225 -3.066 -2.181 1.00 0.00 C ATOM 525 OE1 GLU A 36 -7.227 -2.788 -2.878 1.00 0.00 O ATOM 526 OE2 GLU A 36 -8.789 -4.179 -2.205 1.00 0.00 O ATOM 0 H GLU A 36 -10.809 0.390 -0.803 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.111 0.220 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.828 -0.554 -2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.094 -0.563 -2.689 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.146 -1.923 -0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.770 -2.297 -0.915 1.00 0.00 H new ATOM 533 N ASP A 37 -8.698 2.279 -2.637 1.00 0.00 N ATOM 534 CA ASP A 37 -8.147 3.405 -3.382 1.00 0.00 C ATOM 535 C ASP A 37 -7.392 4.353 -2.454 1.00 0.00 C ATOM 536 O ASP A 37 -6.255 4.734 -2.730 1.00 0.00 O ATOM 537 CB ASP A 37 -9.262 4.161 -4.106 1.00 0.00 C ATOM 538 CG ASP A 37 -8.725 5.169 -5.103 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.952 4.765 -5.997 1.00 0.00 O ATOM 540 OD2 ASP A 37 -9.078 6.362 -4.989 1.00 0.00 O ATOM 0 H ASP A 37 -9.626 1.985 -2.943 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.447 3.013 -4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.903 3.448 -4.624 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.884 4.675 -3.373 1.00 0.00 H new ATOM 545 N TYR A 38 -8.034 4.730 -1.354 1.00 0.00 N ATOM 546 CA TYR A 38 -7.425 5.636 -0.387 1.00 0.00 C ATOM 547 C TYR A 38 -6.407 4.903 0.481 1.00 0.00 C ATOM 548 O TYR A 38 -5.361 5.450 0.828 1.00 0.00 O ATOM 549 CB TYR A 38 -8.501 6.272 0.496 1.00 0.00 C ATOM 550 CG TYR A 38 -8.137 7.651 0.997 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.069 7.836 1.866 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.860 8.769 0.600 1.00 0.00 C ATOM 553 CE1 TYR A 38 -6.733 9.094 2.327 1.00 0.00 C ATOM 554 CE2 TYR A 38 -8.530 10.031 1.055 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.466 10.188 1.918 1.00 0.00 C ATOM 556 OH TYR A 38 -7.134 11.443 2.374 1.00 0.00 O ATOM 0 H TYR A 38 -8.975 4.423 -1.110 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.907 6.420 -0.939 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.432 6.334 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.688 5.622 1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.492 6.982 2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.694 8.649 -0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.901 9.220 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.102 10.890 0.737 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.748 12.103 1.990 1.00 0.00 H new ATOM 566 N CYS A 39 -6.722 3.659 0.828 1.00 0.00 N ATOM 567 CA CYS A 39 -5.837 2.848 1.654 1.00 0.00 C ATOM 568 C CYS A 39 -4.387 2.989 1.200 1.00 0.00 C ATOM 569 O CYS A 39 -3.525 3.419 1.965 1.00 0.00 O ATOM 570 CB CYS A 39 -6.259 1.378 1.600 1.00 0.00 C ATOM 571 SG CYS A 39 -5.827 0.425 3.092 1.00 0.00 S ATOM 0 H CYS A 39 -7.584 3.191 0.549 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.914 3.204 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.337 1.326 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.792 0.909 0.734 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.850 0.385 3.893 1.00 0.00 H new ATOM 576 N GLY A 40 -4.127 2.624 -0.052 1.00 0.00 N ATOM 577 CA GLY A 40 -2.781 2.718 -0.587 1.00 0.00 C ATOM 578 C GLY A 40 -2.244 4.135 -0.563 1.00 0.00 C ATOM 579 O GLY A 40 -1.196 4.399 0.024 1.00 0.00 O ATOM 0 H GLY A 40 -4.824 2.265 -0.705 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.119 2.072 -0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.774 2.348 -1.612 1.00 0.00 H new ATOM 583 N ALA A 41 -2.965 5.050 -1.204 1.00 0.00 N ATOM 584 CA ALA A 41 -2.555 6.448 -1.254 1.00 0.00 C ATOM 585 C ALA A 41 -1.915 6.879 0.061 1.00 0.00 C ATOM 586 O ALA A 41 -0.903 7.579 0.070 1.00 0.00 O ATOM 587 CB ALA A 41 -3.747 7.336 -1.579 1.00 0.00 C ATOM 0 H ALA A 41 -3.836 4.848 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.810 6.555 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.426 8.377 -1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.160 7.051 -2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.510 7.216 -0.810 1.00 0.00 H new ATOM 593 N ARG A 42 -2.513 6.458 1.171 1.00 0.00 N ATOM 594 CA ARG A 42 -2.002 6.803 2.492 1.00 0.00 C ATOM 595 C ARG A 42 -0.519 6.462 2.608 1.00 0.00 C ATOM 596 O ARG A 42 -0.034 5.527 1.970 1.00 0.00 O ATOM 597 CB ARG A 42 -2.792 6.067 3.576 1.00 0.00 C ATOM 598 CG ARG A 42 -4.198 6.607 3.778 1.00 0.00 C ATOM 599 CD ARG A 42 -5.110 5.565 4.406 1.00 0.00 C ATOM 600 NE ARG A 42 -4.887 5.438 5.844 1.00 0.00 N ATOM 601 CZ ARG A 42 -4.035 4.573 6.382 1.00 0.00 C ATOM 602 NH1 ARG A 42 -3.328 3.763 5.605 1.00 0.00 N ATOM 603 NH2 ARG A 42 -3.887 4.516 7.699 1.00 0.00 N ATOM 0 H ARG A 42 -3.352 5.878 1.182 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.122 7.877 2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.852 5.010 3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.248 6.133 4.518 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.161 7.491 4.415 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.609 6.922 2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.150 5.836 4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.943 4.601 3.927 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.415 6.047 6.469 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.438 3.804 4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.674 3.100 6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.428 5.137 8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.232 3.851 8.110 1.00 0.00 H new ATOM 617 N THR A 43 0.197 7.228 3.426 1.00 0.00 N ATOM 618 CA THR A 43 1.624 7.008 3.624 1.00 0.00 C ATOM 619 C THR A 43 1.916 6.541 5.045 1.00 0.00 C ATOM 620 O THR A 43 1.342 7.052 6.006 1.00 0.00 O ATOM 621 CB THR A 43 2.434 8.287 3.339 1.00 0.00 C ATOM 622 OG1 THR A 43 1.956 9.362 4.156 1.00 0.00 O ATOM 623 CG2 THR A 43 2.333 8.676 1.872 1.00 0.00 C ATOM 0 H THR A 43 -0.188 8.006 3.962 1.00 0.00 H new ATOM 0 HA THR A 43 1.925 6.232 2.921 1.00 0.00 H new ATOM 0 HB THR A 43 3.479 8.088 3.575 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.477 10.171 3.970 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.913 9.582 1.695 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.724 7.868 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.289 8.857 1.615 1.00 0.00 H new ATOM 631 N GLU A 44 2.814 5.568 5.170 1.00 0.00 N ATOM 632 CA GLU A 44 3.182 5.033 6.476 1.00 0.00 C ATOM 633 C GLU A 44 4.641 5.341 6.799 1.00 0.00 C ATOM 634 O GLU A 44 5.484 5.418 5.904 1.00 0.00 O ATOM 635 CB GLU A 44 2.947 3.522 6.516 1.00 0.00 C ATOM 636 CG GLU A 44 2.654 2.988 7.909 1.00 0.00 C ATOM 637 CD GLU A 44 2.775 1.479 7.993 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.597 0.908 7.246 1.00 0.00 O ATOM 639 OE2 GLU A 44 2.047 0.869 8.804 1.00 0.00 O ATOM 0 H GLU A 44 3.299 5.135 4.384 1.00 0.00 H new ATOM 0 HA GLU A 44 2.553 5.512 7.227 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.113 3.275 5.859 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.827 3.015 6.119 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.342 3.444 8.621 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.647 3.285 8.204 1.00 0.00 H new ATOM 646 N LEU A 45 4.932 5.518 8.083 1.00 0.00 N ATOM 647 CA LEU A 45 6.289 5.818 8.526 1.00 0.00 C ATOM 648 C LEU A 45 7.097 4.538 8.712 1.00 0.00 C ATOM 649 O LEU A 45 6.853 3.766 9.640 1.00 0.00 O ATOM 650 CB LEU A 45 6.256 6.609 9.834 1.00 0.00 C ATOM 651 CG LEU A 45 7.591 6.754 10.565 1.00 0.00 C ATOM 652 CD1 LEU A 45 8.582 7.536 9.716 1.00 0.00 C ATOM 653 CD2 LEU A 45 7.391 7.431 11.913 1.00 0.00 C ATOM 0 H LEU A 45 4.246 5.459 8.836 1.00 0.00 H new ATOM 0 HA LEU A 45 6.771 6.421 7.756 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.870 7.606 9.622 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.546 6.129 10.508 1.00 0.00 H new ATOM 0 HG LEU A 45 7.998 5.758 10.738 1.00 0.00 H new ATOM 0 HD11 LEU A 45 9.526 7.629 10.252 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.749 7.011 8.776 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.182 8.529 9.511 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.352 7.526 12.419 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.961 8.421 11.763 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.717 6.832 12.525 1.00 0.00 H new ATOM 665 N CYS A 46 8.062 4.320 7.825 1.00 0.00 N ATOM 666 CA CYS A 46 8.909 3.135 7.892 1.00 0.00 C ATOM 667 C CYS A 46 9.656 3.074 9.221 1.00 0.00 C ATOM 668 O CYS A 46 9.742 4.066 9.943 1.00 0.00 O ATOM 669 CB CYS A 46 9.907 3.129 6.733 1.00 0.00 C ATOM 670 SG CYS A 46 10.824 1.566 6.548 1.00 0.00 S ATOM 0 H CYS A 46 8.277 4.949 7.051 1.00 0.00 H new ATOM 0 HA CYS A 46 8.268 2.257 7.815 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.372 3.336 5.806 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.620 3.941 6.877 1.00 0.00 H new ATOM 0 HG CYS A 46 10.426 0.954 5.472 1.00 0.00 H new ATOM 675 N GLY A 47 10.195 1.900 9.538 1.00 0.00 N ATOM 676 CA GLY A 47 10.928 1.731 10.779 1.00 0.00 C ATOM 677 C GLY A 47 12.426 1.644 10.561 1.00 0.00 C ATOM 678 O GLY A 47 13.209 2.001 11.439 1.00 0.00 O ATOM 0 H GLY A 47 10.137 1.063 8.957 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.709 2.567 11.444 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.584 0.826 11.280 1.00 0.00 H new ATOM 682 N ASN A 48 12.824 1.167 9.386 1.00 0.00 N ATOM 683 CA ASN A 48 14.238 1.032 9.056 1.00 0.00 C ATOM 684 C ASN A 48 14.844 2.385 8.694 1.00 0.00 C ATOM 685 O ASN A 48 15.767 2.861 9.355 1.00 0.00 O ATOM 686 CB ASN A 48 14.421 0.052 7.895 1.00 0.00 C ATOM 687 CG ASN A 48 13.909 -1.337 8.226 1.00 0.00 C ATOM 688 OD1 ASN A 48 14.303 -1.934 9.228 1.00 0.00 O ATOM 689 ND2 ASN A 48 13.027 -1.859 7.381 1.00 0.00 N ATOM 0 H ASN A 48 12.188 0.868 8.647 1.00 0.00 H new ATOM 0 HA ASN A 48 14.755 0.645 9.934 1.00 0.00 H new ATOM 0 HB2 ASN A 48 13.897 0.430 7.017 1.00 0.00 H new ATOM 0 HB3 ASN A 48 15.478 -0.006 7.635 1.00 0.00 H new ATOM 0 HD21 ASN A 48 12.648 -2.791 7.550 1.00 0.00 H new ATOM 0 HD22 ASN A 48 12.729 -1.328 6.563 1.00 0.00 H new ATOM 696 N CYS A 49 14.318 2.999 7.639 1.00 0.00 N ATOM 697 CA CYS A 49 14.806 4.297 7.188 1.00 0.00 C ATOM 698 C CYS A 49 14.049 5.431 7.874 1.00 0.00 C ATOM 699 O CYS A 49 14.648 6.400 8.336 1.00 0.00 O ATOM 700 CB CYS A 49 14.663 4.419 5.670 1.00 0.00 C ATOM 701 SG CYS A 49 12.956 4.219 5.065 1.00 0.00 S ATOM 0 H CYS A 49 13.554 2.618 7.081 1.00 0.00 H new ATOM 0 HA CYS A 49 15.860 4.374 7.455 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.036 5.395 5.358 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.296 3.669 5.195 1.00 0.00 H new ATOM 0 HG CYS A 49 12.387 3.231 5.689 1.00 0.00 H new ATOM 706 N GLY A 50 12.727 5.300 7.936 1.00 0.00 N ATOM 707 CA GLY A 50 11.910 6.320 8.567 1.00 0.00 C ATOM 708 C GLY A 50 11.508 7.419 7.603 1.00 0.00 C ATOM 709 O GLY A 50 11.672 8.603 7.897 1.00 0.00 O ATOM 0 H GLY A 50 12.208 4.506 7.561 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.014 5.858 8.981 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.459 6.756 9.402 1.00 0.00 H new ATOM 713 N ARG A 51 10.981 7.027 6.447 1.00 0.00 N ATOM 714 CA ARG A 51 10.557 7.988 5.436 1.00 0.00 C ATOM 715 C ARG A 51 9.087 7.791 5.081 1.00 0.00 C ATOM 716 O ARG A 51 8.587 6.666 5.065 1.00 0.00 O ATOM 717 CB ARG A 51 11.419 7.851 4.179 1.00 0.00 C ATOM 718 CG ARG A 51 12.650 8.742 4.185 1.00 0.00 C ATOM 719 CD ARG A 51 12.367 10.088 3.535 1.00 0.00 C ATOM 720 NE ARG A 51 11.749 11.026 4.468 1.00 0.00 N ATOM 721 CZ ARG A 51 12.381 11.544 5.516 1.00 0.00 C ATOM 722 NH1 ARG A 51 13.641 11.217 5.762 1.00 0.00 N ATOM 723 NH2 ARG A 51 11.751 12.392 6.319 1.00 0.00 N ATOM 0 H ARG A 51 10.838 6.051 6.188 1.00 0.00 H new ATOM 0 HA ARG A 51 10.682 8.990 5.848 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.733 6.812 4.076 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.813 8.089 3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.984 8.895 5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 51 13.463 8.245 3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.298 10.512 3.158 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.711 9.945 2.676 1.00 0.00 H new ATOM 0 HE ARG A 51 10.779 11.298 4.307 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.129 10.566 5.146 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.124 11.616 6.567 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.781 12.647 6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 51 12.237 12.789 7.123 1.00 0.00 H new ATOM 737 N ASN A 52 8.399 8.892 4.798 1.00 0.00 N ATOM 738 CA ASN A 52 6.985 8.840 4.445 1.00 0.00 C ATOM 739 C ASN A 52 6.789 8.193 3.077 1.00 0.00 C ATOM 740 O ASN A 52 7.011 8.823 2.043 1.00 0.00 O ATOM 741 CB ASN A 52 6.386 10.248 4.445 1.00 0.00 C ATOM 742 CG ASN A 52 6.690 11.006 5.724 1.00 0.00 C ATOM 743 OD1 ASN A 52 7.852 11.195 6.084 1.00 0.00 O ATOM 744 ND2 ASN A 52 5.644 11.442 6.416 1.00 0.00 N ATOM 0 H ASN A 52 8.797 9.831 4.806 1.00 0.00 H new ATOM 0 HA ASN A 52 6.472 8.233 5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.776 10.806 3.594 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.306 10.180 4.314 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.786 11.957 7.285 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.698 11.262 6.079 1.00 0.00 H new ATOM 751 N VAL A 53 6.371 6.931 3.080 1.00 0.00 N ATOM 752 CA VAL A 53 6.144 6.198 1.840 1.00 0.00 C ATOM 753 C VAL A 53 4.723 5.648 1.780 1.00 0.00 C ATOM 754 O VAL A 53 4.126 5.325 2.808 1.00 0.00 O ATOM 755 CB VAL A 53 7.140 5.034 1.686 1.00 0.00 C ATOM 756 CG1 VAL A 53 7.001 4.390 0.315 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.564 5.518 1.914 1.00 0.00 C ATOM 0 H VAL A 53 6.183 6.395 3.927 1.00 0.00 H new ATOM 0 HA VAL A 53 6.293 6.904 1.023 1.00 0.00 H new ATOM 0 HB VAL A 53 6.911 4.281 2.440 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.713 3.570 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.988 4.006 0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 53 7.203 5.132 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.255 4.682 1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.807 6.291 1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.652 5.928 2.920 1.00 0.00 H new ATOM 767 N LEU A 54 4.186 5.544 0.569 1.00 0.00 N ATOM 768 CA LEU A 54 2.834 5.033 0.373 1.00 0.00 C ATOM 769 C LEU A 54 2.681 3.647 0.993 1.00 0.00 C ATOM 770 O LEU A 54 3.667 3.005 1.355 1.00 0.00 O ATOM 771 CB LEU A 54 2.501 4.976 -1.119 1.00 0.00 C ATOM 772 CG LEU A 54 2.687 6.278 -1.898 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.899 5.989 -3.376 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.489 7.195 -1.699 1.00 0.00 C ATOM 0 H LEU A 54 4.666 5.807 -0.292 1.00 0.00 H new ATOM 0 HA LEU A 54 2.140 5.712 0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.122 4.208 -1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.465 4.656 -1.228 1.00 0.00 H new ATOM 0 HG LEU A 54 3.574 6.784 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.030 6.927 -3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.788 5.371 -3.502 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.031 5.461 -3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.639 8.117 -2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.587 6.697 -2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.382 7.429 -0.640 1.00 0.00 H new ATOM 786 N VAL A 55 1.438 3.192 1.112 1.00 0.00 N ATOM 787 CA VAL A 55 1.156 1.881 1.685 1.00 0.00 C ATOM 788 C VAL A 55 1.107 0.807 0.604 1.00 0.00 C ATOM 789 O VAL A 55 1.546 -0.323 0.815 1.00 0.00 O ATOM 790 CB VAL A 55 -0.179 1.881 2.454 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.540 0.471 2.896 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.106 2.821 3.648 1.00 0.00 C ATOM 0 H VAL A 55 0.610 3.711 0.819 1.00 0.00 H new ATOM 0 HA VAL A 55 1.967 1.657 2.378 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.963 2.239 1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.486 0.490 3.438 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.636 -0.171 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.243 0.082 3.547 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.057 2.809 4.180 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.689 2.496 4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.103 3.833 3.302 1.00 0.00 H new ATOM 802 N LYS A 56 0.570 1.168 -0.557 1.00 0.00 N ATOM 803 CA LYS A 56 0.465 0.237 -1.674 1.00 0.00 C ATOM 804 C LYS A 56 1.824 0.020 -2.332 1.00 0.00 C ATOM 805 O LYS A 56 2.069 -1.019 -2.945 1.00 0.00 O ATOM 806 CB LYS A 56 -0.536 0.759 -2.708 1.00 0.00 C ATOM 807 CG LYS A 56 -0.063 2.006 -3.436 1.00 0.00 C ATOM 808 CD LYS A 56 0.704 1.656 -4.700 1.00 0.00 C ATOM 809 CE LYS A 56 1.269 2.898 -5.371 1.00 0.00 C ATOM 810 NZ LYS A 56 1.591 2.656 -6.805 1.00 0.00 N ATOM 0 H LYS A 56 0.201 2.099 -0.749 1.00 0.00 H new ATOM 0 HA LYS A 56 0.112 -0.718 -1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.733 -0.025 -3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.481 0.976 -2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.921 2.628 -3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.572 2.595 -2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.516 0.972 -4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.045 1.134 -5.394 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.549 3.712 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.169 3.217 -4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.974 3.526 -7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.297 1.896 -6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.727 2.376 -7.312 1.00 0.00 H new ATOM 824 N ASP A 57 2.705 1.006 -2.198 1.00 0.00 N ATOM 825 CA ASP A 57 4.040 0.921 -2.777 1.00 0.00 C ATOM 826 C ASP A 57 5.001 0.213 -1.827 1.00 0.00 C ATOM 827 O ASP A 57 6.114 -0.151 -2.210 1.00 0.00 O ATOM 828 CB ASP A 57 4.567 2.320 -3.105 1.00 0.00 C ATOM 829 CG ASP A 57 5.152 3.017 -1.892 1.00 0.00 C ATOM 830 OD1 ASP A 57 4.762 2.664 -0.759 1.00 0.00 O ATOM 831 OD2 ASP A 57 6.000 3.914 -2.076 1.00 0.00 O ATOM 0 H ASP A 57 2.518 1.873 -1.694 1.00 0.00 H new ATOM 0 HA ASP A 57 3.973 0.340 -3.697 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.329 2.245 -3.880 1.00 0.00 H new ATOM 0 HB3 ASP A 57 3.756 2.924 -3.512 1.00 0.00 H new ATOM 836 N LEU A 58 4.563 0.019 -0.588 1.00 0.00 N ATOM 837 CA LEU A 58 5.384 -0.645 0.418 1.00 0.00 C ATOM 838 C LEU A 58 5.958 -1.951 -0.123 1.00 0.00 C ATOM 839 O LEU A 58 6.920 -2.492 0.422 1.00 0.00 O ATOM 840 CB LEU A 58 4.560 -0.921 1.677 1.00 0.00 C ATOM 841 CG LEU A 58 4.576 0.176 2.743 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.553 -0.120 3.828 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.968 0.316 3.342 1.00 0.00 C ATOM 0 H LEU A 58 3.644 0.312 -0.256 1.00 0.00 H new ATOM 0 HA LEU A 58 6.212 0.018 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.526 -1.096 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.922 -1.844 2.129 1.00 0.00 H new ATOM 0 HG LEU A 58 4.309 1.121 2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.579 0.671 4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.558 -0.169 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.788 -1.074 4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.961 1.101 4.098 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.263 -0.628 3.801 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.678 0.575 2.556 1.00 0.00 H new ATOM 855 N LYS A 59 5.363 -2.451 -1.201 1.00 0.00 N ATOM 856 CA LYS A 59 5.815 -3.691 -1.819 1.00 0.00 C ATOM 857 C LYS A 59 7.170 -3.500 -2.494 1.00 0.00 C ATOM 858 O LYS A 59 8.009 -4.401 -2.492 1.00 0.00 O ATOM 859 CB LYS A 59 4.788 -4.179 -2.844 1.00 0.00 C ATOM 860 CG LYS A 59 3.673 -5.013 -2.237 1.00 0.00 C ATOM 861 CD LYS A 59 4.026 -6.490 -2.222 1.00 0.00 C ATOM 862 CE LYS A 59 2.795 -7.355 -1.997 1.00 0.00 C ATOM 863 NZ LYS A 59 3.158 -8.752 -1.631 1.00 0.00 N ATOM 0 H LYS A 59 4.566 -2.015 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 59 5.921 -4.440 -1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.352 -3.317 -3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.299 -4.769 -3.605 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.477 -4.675 -1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.755 -4.863 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.496 -6.763 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.756 -6.683 -1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.185 -6.919 -1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.187 -7.363 -2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.292 -9.309 -1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.719 -9.177 -2.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.717 -8.747 -0.754 1.00 0.00 H new ATOM 877 N THR A 60 7.378 -2.320 -3.069 1.00 0.00 N ATOM 878 CA THR A 60 8.631 -2.010 -3.747 1.00 0.00 C ATOM 879 C THR A 60 9.466 -1.026 -2.936 1.00 0.00 C ATOM 880 O THR A 60 10.543 -0.611 -3.364 1.00 0.00 O ATOM 881 CB THR A 60 8.381 -1.421 -5.148 1.00 0.00 C ATOM 882 OG1 THR A 60 9.617 -1.318 -5.863 1.00 0.00 O ATOM 883 CG2 THR A 60 7.729 -0.050 -5.050 1.00 0.00 C ATOM 0 H THR A 60 6.695 -1.563 -3.079 1.00 0.00 H new ATOM 0 HA THR A 60 9.176 -2.948 -3.848 1.00 0.00 H new ATOM 0 HB THR A 60 7.706 -2.088 -5.684 1.00 0.00 H new ATOM 0 HG1 THR A 60 10.308 -0.953 -5.271 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.562 0.346 -6.052 1.00 0.00 H new ATOM 0 HG22 THR A 60 6.775 -0.137 -4.531 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.382 0.625 -4.497 1.00 0.00 H new ATOM 891 N HIS A 61 8.963 -0.656 -1.762 1.00 0.00 N ATOM 892 CA HIS A 61 9.664 0.279 -0.890 1.00 0.00 C ATOM 893 C HIS A 61 11.014 -0.287 -0.460 1.00 0.00 C ATOM 894 O HIS A 61 12.024 0.416 -0.418 1.00 0.00 O ATOM 895 CB HIS A 61 8.815 0.596 0.341 1.00 0.00 C ATOM 896 CG HIS A 61 9.516 1.457 1.347 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.075 2.677 1.033 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.745 1.268 2.668 1.00 0.00 C ATOM 899 CE1 HIS A 61 10.619 3.201 2.117 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.432 2.366 3.123 1.00 0.00 N ATOM 0 H HIS A 61 8.073 -0.990 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 61 9.837 1.199 -1.449 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.900 1.095 0.022 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.519 -0.338 0.818 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.443 0.413 3.255 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.130 4.151 2.171 1.00 0.00 H new ATOM 0 HE2 HIS A 61 10.747 2.513 4.082 1.00 0.00 H new ATOM 908 N PRO A 62 11.034 -1.587 -0.131 1.00 0.00 N ATOM 909 CA PRO A 62 12.253 -2.276 0.302 1.00 0.00 C ATOM 910 C PRO A 62 13.436 -1.994 -0.618 1.00 0.00 C ATOM 911 O PRO A 62 14.570 -1.856 -0.160 1.00 0.00 O ATOM 912 CB PRO A 62 11.867 -3.756 0.237 1.00 0.00 C ATOM 913 CG PRO A 62 10.387 -3.769 0.412 1.00 0.00 C ATOM 914 CD PRO A 62 9.867 -2.485 -0.158 1.00 0.00 C ATOM 0 HA PRO A 62 12.576 -1.949 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.157 -4.199 -0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.363 -4.329 1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.946 -4.625 -0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.124 -3.857 1.466 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.491 -2.621 -1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.044 -2.088 0.436 1.00 0.00 H new ATOM 922 N GLU A 63 13.163 -1.908 -1.916 1.00 0.00 N ATOM 923 CA GLU A 63 14.207 -1.642 -2.899 1.00 0.00 C ATOM 924 C GLU A 63 14.691 -0.198 -2.802 1.00 0.00 C ATOM 925 O GLU A 63 15.860 0.095 -3.052 1.00 0.00 O ATOM 926 CB GLU A 63 13.692 -1.925 -4.312 1.00 0.00 C ATOM 927 CG GLU A 63 14.277 -1.004 -5.369 1.00 0.00 C ATOM 928 CD GLU A 63 14.326 -1.648 -6.741 1.00 0.00 C ATOM 929 OE1 GLU A 63 14.297 -2.894 -6.812 1.00 0.00 O ATOM 930 OE2 GLU A 63 14.395 -0.906 -7.743 1.00 0.00 O ATOM 0 H GLU A 63 12.229 -2.018 -2.311 1.00 0.00 H new ATOM 0 HA GLU A 63 15.047 -2.303 -2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.923 -2.958 -4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 63 12.606 -1.830 -4.320 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.682 -0.092 -5.421 1.00 0.00 H new ATOM 0 HG3 GLU A 63 15.284 -0.711 -5.073 1.00 0.00 H new ATOM 937 N VAL A 64 13.782 0.701 -2.438 1.00 0.00 N ATOM 938 CA VAL A 64 14.115 2.115 -2.308 1.00 0.00 C ATOM 939 C VAL A 64 14.142 2.540 -0.844 1.00 0.00 C ATOM 940 O VAL A 64 14.176 3.730 -0.532 1.00 0.00 O ATOM 941 CB VAL A 64 13.111 3.000 -3.069 1.00 0.00 C ATOM 942 CG1 VAL A 64 13.119 2.663 -4.552 1.00 0.00 C ATOM 943 CG2 VAL A 64 11.714 2.845 -2.486 1.00 0.00 C ATOM 0 H VAL A 64 12.810 0.476 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 64 15.106 2.248 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 64 13.413 4.041 -2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 64 12.403 3.299 -5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 64 14.117 2.831 -4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 64 12.843 1.617 -4.689 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.018 3.478 -3.036 1.00 0.00 H new ATOM 0 HG22 VAL A 64 11.400 1.804 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.722 3.142 -1.437 1.00 0.00 H new ATOM 953 N CYS A 65 14.128 1.558 0.052 1.00 0.00 N ATOM 954 CA CYS A 65 14.151 1.829 1.484 1.00 0.00 C ATOM 955 C CYS A 65 15.585 1.938 1.994 1.00 0.00 C ATOM 956 O CYS A 65 16.348 0.974 1.945 1.00 0.00 O ATOM 957 CB CYS A 65 13.410 0.727 2.245 1.00 0.00 C ATOM 958 SG CYS A 65 13.647 0.782 4.050 1.00 0.00 S ATOM 0 H CYS A 65 14.101 0.567 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 65 13.649 2.781 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.345 0.803 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.743 -0.243 1.875 1.00 0.00 H new ATOM 0 HG CYS A 65 13.397 1.982 4.484 1.00 0.00 H new ATOM 963 N GLY A 66 15.945 3.121 2.483 1.00 0.00 N ATOM 964 CA GLY A 66 17.286 3.336 2.995 1.00 0.00 C ATOM 965 C GLY A 66 18.353 3.078 1.950 1.00 0.00 C ATOM 966 O GLY A 66 19.371 2.448 2.235 1.00 0.00 O ATOM 0 H GLY A 66 15.332 3.934 2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.374 4.361 3.355 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.454 2.682 3.851 1.00 0.00 H new