USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 CYS SG : rot 120:sc= 0.323 USER MOD Set 1.2: A 48 ASN : amide:sc= -0.052 K(o=-6.3,f=-7.1) USER MOD Set 1.3: A 49 CYS SG : rot -61:sc= -1.28 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -5.11! C(o=-6.3!,f=-7!) USER MOD Set 1.5: A 65 CYS SG : rot 81:sc= -0.187 USER MOD Set 2.1: A 21 GLN : amide:sc= 0.0383 K(o=0.1,f=-0.97) USER MOD Set 2.2: A 22 HIS : no HE2:sc= 0.0652 K(o=0.1,f=-0.97) USER MOD Set 3.1: A 20 CYS SG : rot -170:sc= 0.332 USER MOD Set 3.2: A 23 CYS SG : rot 180:sc= -1.42 USER MOD Set 3.3: A 35 HIS : no HD1:sc= -2.19! C(o=-3.2!,f=-3.9!) USER MOD Set 3.4: A 39 CYS SG : rot 128:sc= 0.059 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.36) 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 52 ASN : amide:sc= -0.594 K(o=-0.59,f=-3.4!) 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 -55:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.892 -9.312 4.730 1.00 0.00 N ATOM 211 CA LEU A 17 -17.945 -8.203 4.703 1.00 0.00 C ATOM 212 C LEU A 17 -16.646 -8.612 4.015 1.00 0.00 C ATOM 213 O LEU A 17 -16.340 -9.798 3.901 1.00 0.00 O ATOM 214 CB LEU A 17 -17.652 -7.722 6.126 1.00 0.00 C ATOM 215 CG LEU A 17 -18.742 -6.879 6.787 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.730 -7.077 8.295 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.564 -5.408 6.439 1.00 0.00 C ATOM 0 HA LEU A 17 -18.394 -7.388 4.135 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.466 -8.595 6.752 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.731 -7.140 6.109 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.709 -7.207 6.406 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.513 -6.469 8.748 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.907 -8.127 8.525 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.761 -6.777 8.694 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.349 -4.823 6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.591 -5.066 6.791 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -18.625 -5.280 5.358 1.00 0.00 H new ATOM 229 N ALA A 18 -15.886 -7.621 3.560 1.00 0.00 N ATOM 230 CA ALA A 18 -14.619 -7.878 2.888 1.00 0.00 C ATOM 231 C ALA A 18 -13.442 -7.398 3.731 1.00 0.00 C ATOM 232 O ALA A 18 -13.616 -6.630 4.677 1.00 0.00 O ATOM 233 CB ALA A 18 -14.600 -7.206 1.522 1.00 0.00 C ATOM 0 H ALA A 18 -16.126 -6.633 3.645 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.520 -8.955 2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.648 -7.406 1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.413 -7.600 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.726 -6.130 1.644 1.00 0.00 H new ATOM 239 N VAL A 19 -12.244 -7.856 3.383 1.00 0.00 N ATOM 240 CA VAL A 19 -11.039 -7.473 4.108 1.00 0.00 C ATOM 241 C VAL A 19 -9.967 -6.952 3.156 1.00 0.00 C ATOM 242 O VAL A 19 -9.827 -7.440 2.034 1.00 0.00 O ATOM 243 CB VAL A 19 -10.466 -8.657 4.909 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.188 -8.249 5.626 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.497 -9.179 5.898 1.00 0.00 C ATOM 0 H VAL A 19 -12.082 -8.493 2.603 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.324 -6.680 4.799 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.223 -9.460 4.213 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.798 -9.099 6.186 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.447 -7.926 4.894 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.401 -7.429 6.312 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.075 -10.015 6.456 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.772 -8.383 6.590 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.383 -9.513 5.358 1.00 0.00 H new ATOM 255 N CYS A 20 -9.212 -5.958 3.612 1.00 0.00 N ATOM 256 CA CYS A 20 -8.152 -5.369 2.803 1.00 0.00 C ATOM 257 C CYS A 20 -6.915 -6.262 2.793 1.00 0.00 C ATOM 258 O CYS A 20 -6.752 -7.122 3.659 1.00 0.00 O ATOM 259 CB CYS A 20 -7.789 -3.981 3.332 1.00 0.00 C ATOM 260 SG CYS A 20 -6.725 -3.013 2.214 1.00 0.00 S ATOM 0 H CYS A 20 -9.315 -5.543 4.538 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.519 -5.276 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.707 -3.423 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.284 -4.090 4.292 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.298 -1.952 2.832 1.00 0.00 H new ATOM 265 N GLN A 21 -6.047 -6.052 1.809 1.00 0.00 N ATOM 266 CA GLN A 21 -4.825 -6.838 1.687 1.00 0.00 C ATOM 267 C GLN A 21 -3.619 -6.049 2.186 1.00 0.00 C ATOM 268 O GLN A 21 -2.580 -6.625 2.514 1.00 0.00 O ATOM 269 CB GLN A 21 -4.608 -7.259 0.233 1.00 0.00 C ATOM 270 CG GLN A 21 -4.457 -6.088 -0.724 1.00 0.00 C ATOM 271 CD GLN A 21 -4.870 -6.435 -2.141 1.00 0.00 C ATOM 272 OE1 GLN A 21 -5.015 -7.608 -2.488 1.00 0.00 O ATOM 273 NE2 GLN A 21 -5.062 -5.415 -2.968 1.00 0.00 N ATOM 0 H GLN A 21 -6.167 -5.344 1.085 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.933 -7.730 2.304 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.716 -7.883 0.174 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.449 -7.873 -0.088 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.060 -5.253 -0.368 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.419 -5.755 -0.723 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.930 -4.459 -2.638 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -5.341 -5.587 -3.934 1.00 0.00 H new ATOM 282 N HIS A 22 -3.762 -4.729 2.241 1.00 0.00 N ATOM 283 CA HIS A 22 -2.684 -3.861 2.701 1.00 0.00 C ATOM 284 C HIS A 22 -2.788 -3.614 4.203 1.00 0.00 C ATOM 285 O HIS A 22 -1.855 -3.897 4.955 1.00 0.00 O ATOM 286 CB HIS A 22 -2.717 -2.530 1.949 1.00 0.00 C ATOM 287 CG HIS A 22 -2.849 -2.682 0.465 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.790 -3.013 -0.354 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.923 -2.549 -0.346 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.208 -3.075 -1.606 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.499 -2.798 -1.628 1.00 0.00 N ATOM 0 H HIS A 22 -4.614 -4.237 1.973 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.737 -4.361 2.498 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.550 -1.933 2.320 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.805 -1.975 2.169 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -0.834 -3.183 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.927 -2.294 -0.042 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.598 -3.312 -2.465 1.00 0.00 H new ATOM 299 N CYS A 23 -3.928 -3.084 4.633 1.00 0.00 N ATOM 300 CA CYS A 23 -4.154 -2.797 6.044 1.00 0.00 C ATOM 301 C CYS A 23 -4.724 -4.017 6.762 1.00 0.00 C ATOM 302 O CYS A 23 -4.488 -4.215 7.954 1.00 0.00 O ATOM 303 CB CYS A 23 -5.106 -1.609 6.198 1.00 0.00 C ATOM 304 SG CYS A 23 -6.831 -1.975 5.740 1.00 0.00 S ATOM 0 H CYS A 23 -4.710 -2.844 4.024 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.195 -2.546 6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.081 -1.268 7.233 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.745 -0.785 5.582 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.559 -0.911 5.905 1.00 0.00 H new ATOM 309 N ASP A 24 -5.475 -4.831 6.029 1.00 0.00 N ATOM 310 CA ASP A 24 -6.078 -6.032 6.595 1.00 0.00 C ATOM 311 C ASP A 24 -7.149 -5.672 7.619 1.00 0.00 C ATOM 312 O ASP A 24 -7.248 -6.297 8.676 1.00 0.00 O ATOM 313 CB ASP A 24 -5.006 -6.909 7.245 1.00 0.00 C ATOM 314 CG ASP A 24 -5.382 -8.377 7.247 1.00 0.00 C ATOM 315 OD1 ASP A 24 -5.834 -8.876 6.195 1.00 0.00 O ATOM 316 OD2 ASP A 24 -5.223 -9.029 8.300 1.00 0.00 O ATOM 0 H ASP A 24 -5.681 -4.681 5.041 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.549 -6.589 5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.063 -6.779 6.714 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.842 -6.578 8.270 1.00 0.00 H new ATOM 321 N LEU A 25 -7.948 -4.659 7.301 1.00 0.00 N ATOM 322 CA LEU A 25 -9.011 -4.214 8.194 1.00 0.00 C ATOM 323 C LEU A 25 -10.377 -4.657 7.678 1.00 0.00 C ATOM 324 O LEU A 25 -10.565 -4.845 6.477 1.00 0.00 O ATOM 325 CB LEU A 25 -8.978 -2.692 8.341 1.00 0.00 C ATOM 326 CG LEU A 25 -9.849 -2.105 9.452 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.323 -2.520 10.818 1.00 0.00 C ATOM 328 CD2 LEU A 25 -9.907 -0.589 9.340 1.00 0.00 C ATOM 0 H LEU A 25 -7.879 -4.131 6.431 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.846 -4.670 9.170 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.946 -2.386 8.516 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.285 -2.249 7.394 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.860 -2.497 9.340 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.955 -2.093 11.596 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.334 -3.607 10.897 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.302 -2.158 10.940 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.531 -0.189 10.139 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.901 -0.179 9.426 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.331 -0.311 8.375 1.00 0.00 H new ATOM 340 N GLU A 26 -11.326 -4.819 8.595 1.00 0.00 N ATOM 341 CA GLU A 26 -12.675 -5.238 8.230 1.00 0.00 C ATOM 342 C GLU A 26 -13.473 -4.068 7.662 1.00 0.00 C ATOM 343 O GLU A 26 -13.632 -3.035 8.314 1.00 0.00 O ATOM 344 CB GLU A 26 -13.398 -5.819 9.447 1.00 0.00 C ATOM 345 CG GLU A 26 -14.551 -6.740 9.087 1.00 0.00 C ATOM 346 CD GLU A 26 -15.058 -7.533 10.276 1.00 0.00 C ATOM 347 OE1 GLU A 26 -14.254 -7.810 11.190 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.259 -7.876 10.292 1.00 0.00 O ATOM 0 H GLU A 26 -11.186 -4.667 9.594 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.594 -6.007 7.462 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.681 -6.369 10.057 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.776 -5.000 10.060 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.368 -6.148 8.675 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.230 -7.429 8.306 1.00 0.00 H new ATOM 355 N LEU A 27 -13.973 -4.238 6.443 1.00 0.00 N ATOM 356 CA LEU A 27 -14.754 -3.196 5.785 1.00 0.00 C ATOM 357 C LEU A 27 -15.846 -3.806 4.910 1.00 0.00 C ATOM 358 O LEU A 27 -15.780 -4.980 4.547 1.00 0.00 O ATOM 359 CB LEU A 27 -13.844 -2.306 4.937 1.00 0.00 C ATOM 360 CG LEU A 27 -12.914 -1.369 5.709 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.580 -2.046 5.981 1.00 0.00 C ATOM 362 CD2 LEU A 27 -12.709 -0.071 4.941 1.00 0.00 C ATOM 0 H LEU A 27 -13.852 -5.087 5.890 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.227 -2.589 6.557 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.234 -2.946 4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.470 -1.703 4.279 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.379 -1.133 6.666 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.931 -1.364 6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.743 -2.947 6.572 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.108 -2.312 5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.045 0.584 5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.265 -0.289 3.970 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.670 0.423 4.798 1.00 0.00 H new ATOM 374 N SER A 28 -16.848 -2.999 4.575 1.00 0.00 N ATOM 375 CA SER A 28 -17.954 -3.459 3.745 1.00 0.00 C ATOM 376 C SER A 28 -17.491 -3.711 2.313 1.00 0.00 C ATOM 377 O SER A 28 -16.813 -2.877 1.713 1.00 0.00 O ATOM 378 CB SER A 28 -19.087 -2.431 3.752 1.00 0.00 C ATOM 379 OG SER A 28 -20.004 -2.690 4.801 1.00 0.00 O ATOM 0 H SER A 28 -16.916 -2.024 4.866 1.00 0.00 H new ATOM 0 HA SER A 28 -18.321 -4.397 4.161 1.00 0.00 H new ATOM 0 HB2 SER A 28 -18.673 -1.429 3.866 1.00 0.00 H new ATOM 0 HB3 SER A 28 -19.608 -2.453 2.795 1.00 0.00 H new ATOM 0 HG SER A 28 -20.717 -2.018 4.785 1.00 0.00 H new ATOM 385 N ILE A 29 -17.862 -4.867 1.773 1.00 0.00 N ATOM 386 CA ILE A 29 -17.486 -5.230 0.412 1.00 0.00 C ATOM 387 C ILE A 29 -17.744 -4.079 -0.554 1.00 0.00 C ATOM 388 O ILE A 29 -17.037 -3.920 -1.551 1.00 0.00 O ATOM 389 CB ILE A 29 -18.253 -6.474 -0.071 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.909 -6.777 -1.531 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.752 -6.269 0.094 1.00 0.00 C ATOM 392 CD1 ILE A 29 -18.419 -8.119 -2.006 1.00 0.00 C ATOM 0 H ILE A 29 -18.423 -5.568 2.257 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.420 -5.455 0.428 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.953 -7.327 0.538 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.326 -5.994 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.827 -6.744 -1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.281 -7.157 -0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.982 -6.096 1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -20.068 -5.407 -0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -18.139 -8.266 -3.049 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -17.982 -8.911 -1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.505 -8.149 -1.914 1.00 0.00 H new ATOM 404 N LEU A 30 -18.760 -3.278 -0.253 1.00 0.00 N ATOM 405 CA LEU A 30 -19.111 -2.139 -1.095 1.00 0.00 C ATOM 406 C LEU A 30 -18.076 -1.026 -0.965 1.00 0.00 C ATOM 407 O LEU A 30 -17.750 -0.349 -1.940 1.00 0.00 O ATOM 408 CB LEU A 30 -20.496 -1.610 -0.718 1.00 0.00 C ATOM 409 CG LEU A 30 -21.679 -2.242 -1.452 1.00 0.00 C ATOM 410 CD1 LEU A 30 -22.130 -3.510 -0.746 1.00 0.00 C ATOM 411 CD2 LEU A 30 -22.830 -1.252 -1.561 1.00 0.00 C ATOM 0 H LEU A 30 -19.355 -3.396 0.567 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.127 -2.475 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.639 -1.755 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.514 -0.535 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.357 -2.507 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.973 -3.945 -1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.307 -4.225 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -22.434 -3.271 0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -23.663 -1.719 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -23.151 -0.956 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -22.501 -0.371 -2.113 1.00 0.00 H new ATOM 423 N LYS A 31 -17.561 -0.842 0.246 1.00 0.00 N ATOM 424 CA LYS A 31 -16.560 0.186 0.505 1.00 0.00 C ATOM 425 C LYS A 31 -15.181 -0.269 0.040 1.00 0.00 C ATOM 426 O LYS A 31 -14.404 0.521 -0.499 1.00 0.00 O ATOM 427 CB LYS A 31 -16.521 0.525 1.997 1.00 0.00 C ATOM 428 CG LYS A 31 -17.809 1.140 2.515 1.00 0.00 C ATOM 429 CD LYS A 31 -17.614 1.773 3.883 1.00 0.00 C ATOM 430 CE LYS A 31 -17.293 3.256 3.770 1.00 0.00 C ATOM 431 NZ LYS A 31 -15.826 3.503 3.717 1.00 0.00 N ATOM 0 H LYS A 31 -17.821 -1.392 1.065 1.00 0.00 H new ATOM 0 HA LYS A 31 -16.838 1.078 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.309 -0.383 2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -15.698 1.215 2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.162 1.894 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.581 0.373 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.517 1.639 4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -16.806 1.264 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.762 3.662 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.720 3.786 4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.633 4.499 3.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.346 2.890 4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.473 3.292 2.762 1.00 0.00 H new ATOM 445 N LEU A 32 -14.882 -1.546 0.249 1.00 0.00 N ATOM 446 CA LEU A 32 -13.596 -2.107 -0.150 1.00 0.00 C ATOM 447 C LEU A 32 -13.092 -1.453 -1.433 1.00 0.00 C ATOM 448 O LEU A 32 -11.985 -0.914 -1.475 1.00 0.00 O ATOM 449 CB LEU A 32 -13.716 -3.619 -0.348 1.00 0.00 C ATOM 450 CG LEU A 32 -12.427 -4.350 -0.725 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.456 -4.358 0.446 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.732 -5.771 -1.176 1.00 0.00 C ATOM 0 H LEU A 32 -15.513 -2.213 0.693 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.878 -1.907 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.102 -4.056 0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.457 -3.806 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.960 -3.819 -1.555 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.545 -4.882 0.159 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.213 -3.332 0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.914 -4.865 1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.803 -6.276 -1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.222 -6.312 -0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.390 -5.744 -2.045 1.00 0.00 H new ATOM 464 N LYS A 33 -13.911 -1.502 -2.478 1.00 0.00 N ATOM 465 CA LYS A 33 -13.552 -0.911 -3.761 1.00 0.00 C ATOM 466 C LYS A 33 -12.950 0.477 -3.572 1.00 0.00 C ATOM 467 O LYS A 33 -11.808 0.726 -3.957 1.00 0.00 O ATOM 468 CB LYS A 33 -14.781 -0.827 -4.669 1.00 0.00 C ATOM 469 CG LYS A 33 -14.442 -0.582 -6.130 1.00 0.00 C ATOM 470 CD LYS A 33 -15.695 -0.395 -6.969 1.00 0.00 C ATOM 471 CE LYS A 33 -15.441 -0.725 -8.431 1.00 0.00 C ATOM 472 NZ LYS A 33 -16.578 -0.311 -9.299 1.00 0.00 N ATOM 0 H LYS A 33 -14.829 -1.946 -2.461 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.804 -1.550 -4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.347 -1.755 -4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.429 -0.025 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -13.811 0.303 -6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.866 -1.423 -6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.491 -1.033 -6.584 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -16.042 0.635 -6.882 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -14.530 -0.226 -8.763 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -15.274 -1.797 -8.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -16.366 -0.553 -10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -17.442 -0.806 -8.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -16.721 0.716 -9.217 1.00 0.00 H new ATOM 486 N GLU A 34 -13.726 1.378 -2.976 1.00 0.00 N ATOM 487 CA GLU A 34 -13.267 2.741 -2.736 1.00 0.00 C ATOM 488 C GLU A 34 -12.131 2.761 -1.718 1.00 0.00 C ATOM 489 O GLU A 34 -11.021 3.201 -2.018 1.00 0.00 O ATOM 490 CB GLU A 34 -14.424 3.612 -2.243 1.00 0.00 C ATOM 491 CG GLU A 34 -14.194 5.100 -2.445 1.00 0.00 C ATOM 492 CD GLU A 34 -15.468 5.912 -2.306 1.00 0.00 C ATOM 493 OE1 GLU A 34 -16.028 5.948 -1.190 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.904 6.509 -3.312 1.00 0.00 O ATOM 0 H GLU A 34 -14.674 1.188 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.894 3.143 -3.678 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.336 3.320 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.587 3.419 -1.183 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.462 5.453 -1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.767 5.267 -3.434 1.00 0.00 H new ATOM 501 N HIS A 35 -12.417 2.282 -0.511 1.00 0.00 N ATOM 502 CA HIS A 35 -11.420 2.245 0.553 1.00 0.00 C ATOM 503 C HIS A 35 -10.044 1.891 -0.004 1.00 0.00 C ATOM 504 O HIS A 35 -9.113 2.693 0.062 1.00 0.00 O ATOM 505 CB HIS A 35 -11.825 1.233 1.625 1.00 0.00 C ATOM 506 CG HIS A 35 -10.664 0.669 2.385 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.054 1.333 3.429 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.002 -0.504 2.249 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.067 0.593 3.901 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.014 -0.527 3.203 1.00 0.00 N ATOM 0 H HIS A 35 -13.331 1.914 -0.246 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.367 3.237 1.002 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.509 1.712 2.325 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.372 0.416 1.154 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.212 -1.278 1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.414 0.859 4.719 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.348 -1.286 3.349 1.00 0.00 H new ATOM 518 N GLU A 36 -9.925 0.685 -0.551 1.00 0.00 N ATOM 519 CA GLU A 36 -8.662 0.226 -1.118 1.00 0.00 C ATOM 520 C GLU A 36 -7.899 1.383 -1.756 1.00 0.00 C ATOM 521 O GLU A 36 -6.700 1.549 -1.531 1.00 0.00 O ATOM 522 CB GLU A 36 -8.912 -0.869 -2.157 1.00 0.00 C ATOM 523 CG GLU A 36 -8.931 -2.271 -1.571 1.00 0.00 C ATOM 524 CD GLU A 36 -9.268 -3.330 -2.603 1.00 0.00 C ATOM 525 OE1 GLU A 36 -10.244 -3.133 -3.356 1.00 0.00 O ATOM 526 OE2 GLU A 36 -8.556 -4.355 -2.657 1.00 0.00 O ATOM 0 H GLU A 36 -10.686 0.009 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.057 -0.182 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.864 -0.678 -2.652 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.138 -0.815 -2.923 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.957 -2.491 -1.134 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.660 -2.313 -0.762 1.00 0.00 H new ATOM 533 N ASP A 37 -8.602 2.180 -2.552 1.00 0.00 N ATOM 534 CA ASP A 37 -7.993 3.322 -3.223 1.00 0.00 C ATOM 535 C ASP A 37 -7.285 4.228 -2.220 1.00 0.00 C ATOM 536 O ASP A 37 -6.070 4.413 -2.285 1.00 0.00 O ATOM 537 CB ASP A 37 -9.052 4.117 -3.988 1.00 0.00 C ATOM 538 CG ASP A 37 -8.443 5.118 -4.950 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.988 4.698 -6.034 1.00 0.00 O ATOM 540 OD2 ASP A 37 -8.420 6.322 -4.618 1.00 0.00 O ATOM 0 H ASP A 37 -9.595 2.056 -2.749 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.254 2.944 -3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.690 3.428 -4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.691 4.642 -3.278 1.00 0.00 H new ATOM 545 N TYR A 38 -8.054 4.790 -1.294 1.00 0.00 N ATOM 546 CA TYR A 38 -7.502 5.679 -0.279 1.00 0.00 C ATOM 547 C TYR A 38 -6.444 4.963 0.555 1.00 0.00 C ATOM 548 O TYR A 38 -5.334 5.466 0.736 1.00 0.00 O ATOM 549 CB TYR A 38 -8.615 6.204 0.629 1.00 0.00 C ATOM 550 CG TYR A 38 -8.340 7.580 1.191 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.539 7.746 2.315 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.880 8.715 0.598 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.286 9.002 2.832 1.00 0.00 C ATOM 554 CE2 TYR A 38 -8.631 9.974 1.108 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.833 10.113 2.225 1.00 0.00 C ATOM 556 OH TYR A 38 -7.582 11.365 2.736 1.00 0.00 O ATOM 0 H TYR A 38 -9.061 4.646 -1.225 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.030 6.520 -0.787 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.549 6.230 0.067 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.759 5.506 1.454 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.107 6.879 2.792 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.505 8.611 -0.277 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.663 9.113 3.707 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.059 10.846 0.635 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.040 12.039 2.191 1.00 0.00 H new ATOM 566 N CYS A 39 -6.796 3.786 1.061 1.00 0.00 N ATOM 567 CA CYS A 39 -5.879 2.999 1.876 1.00 0.00 C ATOM 568 C CYS A 39 -4.440 3.172 1.398 1.00 0.00 C ATOM 569 O CYS A 39 -3.581 3.648 2.139 1.00 0.00 O ATOM 570 CB CYS A 39 -6.267 1.519 1.833 1.00 0.00 C ATOM 571 SG CYS A 39 -5.492 0.509 3.136 1.00 0.00 S ATOM 0 H CYS A 39 -7.710 3.356 0.921 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.948 3.357 2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.350 1.436 1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.993 1.111 0.860 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.409 -0.159 3.771 1.00 0.00 H new ATOM 576 N GLY A 40 -4.185 2.783 0.152 1.00 0.00 N ATOM 577 CA GLY A 40 -2.850 2.903 -0.404 1.00 0.00 C ATOM 578 C GLY A 40 -2.345 4.332 -0.395 1.00 0.00 C ATOM 579 O GLY A 40 -1.192 4.588 -0.048 1.00 0.00 O ATOM 0 H GLY A 40 -4.879 2.387 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.165 2.275 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.851 2.528 -1.427 1.00 0.00 H new ATOM 583 N ALA A 41 -3.209 5.266 -0.780 1.00 0.00 N ATOM 584 CA ALA A 41 -2.844 6.677 -0.815 1.00 0.00 C ATOM 585 C ALA A 41 -2.154 7.097 0.479 1.00 0.00 C ATOM 586 O ALA A 41 -1.260 7.944 0.470 1.00 0.00 O ATOM 587 CB ALA A 41 -4.076 7.535 -1.061 1.00 0.00 C ATOM 0 H ALA A 41 -4.167 5.071 -1.072 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.142 6.825 -1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.789 8.586 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.526 7.260 -2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.797 7.374 -0.260 1.00 0.00 H new ATOM 593 N ARG A 42 -2.576 6.502 1.589 1.00 0.00 N ATOM 594 CA ARG A 42 -2.000 6.816 2.891 1.00 0.00 C ATOM 595 C ARG A 42 -0.524 6.431 2.940 1.00 0.00 C ATOM 596 O ARG A 42 -0.124 5.393 2.412 1.00 0.00 O ATOM 597 CB ARG A 42 -2.764 6.091 4.000 1.00 0.00 C ATOM 598 CG ARG A 42 -4.210 6.540 4.136 1.00 0.00 C ATOM 599 CD ARG A 42 -5.069 5.463 4.781 1.00 0.00 C ATOM 600 NE ARG A 42 -4.619 5.141 6.133 1.00 0.00 N ATOM 601 CZ ARG A 42 -5.369 4.504 7.025 1.00 0.00 C ATOM 602 NH1 ARG A 42 -6.599 4.122 6.710 1.00 0.00 N ATOM 603 NH2 ARG A 42 -4.889 4.247 8.235 1.00 0.00 N ATOM 0 H ARG A 42 -3.315 5.799 1.613 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.083 7.892 3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.742 5.019 3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.251 6.252 4.948 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.255 7.450 4.735 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.610 6.786 3.152 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.106 5.798 4.814 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.044 4.563 4.167 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.677 5.421 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.971 4.317 5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.173 3.633 7.397 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.943 4.539 8.481 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.466 3.758 8.919 1.00 0.00 H new ATOM 617 N THR A 43 0.282 7.274 3.577 1.00 0.00 N ATOM 618 CA THR A 43 1.713 7.024 3.694 1.00 0.00 C ATOM 619 C THR A 43 2.099 6.701 5.133 1.00 0.00 C ATOM 620 O THR A 43 1.427 7.122 6.074 1.00 0.00 O ATOM 621 CB THR A 43 2.536 8.233 3.212 1.00 0.00 C ATOM 622 OG1 THR A 43 2.178 9.399 3.961 1.00 0.00 O ATOM 623 CG2 THR A 43 2.308 8.486 1.730 1.00 0.00 C ATOM 0 H THR A 43 -0.032 8.137 4.020 1.00 0.00 H new ATOM 0 HA THR A 43 1.937 6.166 3.060 1.00 0.00 H new ATOM 0 HB THR A 43 3.592 8.012 3.368 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.707 10.163 3.650 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.900 9.345 1.412 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.609 7.607 1.160 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.252 8.688 1.554 1.00 0.00 H new ATOM 631 N GLU A 44 3.186 5.954 5.296 1.00 0.00 N ATOM 632 CA GLU A 44 3.660 5.575 6.622 1.00 0.00 C ATOM 633 C GLU A 44 5.135 5.930 6.794 1.00 0.00 C ATOM 634 O GLU A 44 5.891 5.975 5.823 1.00 0.00 O ATOM 635 CB GLU A 44 3.455 4.077 6.854 1.00 0.00 C ATOM 636 CG GLU A 44 2.106 3.735 7.465 1.00 0.00 C ATOM 637 CD GLU A 44 1.965 2.258 7.777 1.00 0.00 C ATOM 638 OE1 GLU A 44 2.868 1.703 8.438 1.00 0.00 O ATOM 639 OE2 GLU A 44 0.952 1.657 7.362 1.00 0.00 O ATOM 0 H GLU A 44 3.755 5.599 4.527 1.00 0.00 H new ATOM 0 HA GLU A 44 3.081 6.131 7.359 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.557 3.553 5.904 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.245 3.708 7.508 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.970 4.311 8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.314 4.035 6.779 1.00 0.00 H new ATOM 646 N LEU A 45 5.536 6.182 8.035 1.00 0.00 N ATOM 647 CA LEU A 45 6.919 6.533 8.336 1.00 0.00 C ATOM 648 C LEU A 45 7.749 5.285 8.618 1.00 0.00 C ATOM 649 O LEU A 45 7.506 4.572 9.593 1.00 0.00 O ATOM 650 CB LEU A 45 6.976 7.480 9.536 1.00 0.00 C ATOM 651 CG LEU A 45 8.354 7.681 10.168 1.00 0.00 C ATOM 652 CD1 LEU A 45 9.212 8.589 9.300 1.00 0.00 C ATOM 653 CD2 LEU A 45 8.220 8.253 11.571 1.00 0.00 C ATOM 0 H LEU A 45 4.923 6.150 8.849 1.00 0.00 H new ATOM 0 HA LEU A 45 7.338 7.036 7.464 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.596 8.453 9.224 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.298 7.104 10.302 1.00 0.00 H new ATOM 0 HG LEU A 45 8.844 6.710 10.239 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.189 8.721 9.766 1.00 0.00 H new ATOM 0 HD12 LEU A 45 9.337 8.139 8.315 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.726 9.559 9.196 1.00 0.00 H new ATOM 0 HD21 LEU A 45 9.211 8.389 12.005 1.00 0.00 H new ATOM 0 HD22 LEU A 45 7.709 9.215 11.525 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.644 7.566 12.191 1.00 0.00 H new ATOM 665 N CYS A 46 8.731 5.027 7.761 1.00 0.00 N ATOM 666 CA CYS A 46 9.599 3.866 7.918 1.00 0.00 C ATOM 667 C CYS A 46 10.582 4.074 9.066 1.00 0.00 C ATOM 668 O CYS A 46 10.874 5.205 9.451 1.00 0.00 O ATOM 669 CB CYS A 46 10.363 3.595 6.620 1.00 0.00 C ATOM 670 SG CYS A 46 11.362 2.072 6.650 1.00 0.00 S ATOM 0 H CYS A 46 8.946 5.607 6.950 1.00 0.00 H new ATOM 0 HA CYS A 46 8.973 3.004 8.150 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.650 3.533 5.798 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.017 4.442 6.412 1.00 0.00 H new ATOM 0 HG CYS A 46 10.956 1.268 5.712 1.00 0.00 H new ATOM 675 N GLY A 47 11.090 2.971 9.610 1.00 0.00 N ATOM 676 CA GLY A 47 12.034 3.054 10.708 1.00 0.00 C ATOM 677 C GLY A 47 13.467 2.851 10.257 1.00 0.00 C ATOM 678 O GLY A 47 14.398 3.365 10.876 1.00 0.00 O ATOM 0 H GLY A 47 10.864 2.023 9.309 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.942 4.028 11.189 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.782 2.303 11.457 1.00 0.00 H new ATOM 682 N ASN A 48 13.645 2.100 9.176 1.00 0.00 N ATOM 683 CA ASN A 48 14.975 1.829 8.643 1.00 0.00 C ATOM 684 C ASN A 48 15.561 3.074 7.984 1.00 0.00 C ATOM 685 O ASN A 48 16.574 3.610 8.434 1.00 0.00 O ATOM 686 CB ASN A 48 14.919 0.681 7.633 1.00 0.00 C ATOM 687 CG ASN A 48 16.284 0.344 7.064 1.00 0.00 C ATOM 688 OD1 ASN A 48 16.789 1.036 6.180 1.00 0.00 O ATOM 689 ND2 ASN A 48 16.888 -0.725 7.571 1.00 0.00 N ATOM 0 H ASN A 48 12.885 1.668 8.651 1.00 0.00 H new ATOM 0 HA ASN A 48 15.620 1.542 9.473 1.00 0.00 H new ATOM 0 HB2 ASN A 48 14.501 -0.203 8.115 1.00 0.00 H new ATOM 0 HB3 ASN A 48 14.245 0.949 6.819 1.00 0.00 H new ATOM 0 HD21 ASN A 48 17.808 -1.001 7.228 1.00 0.00 H new ATOM 0 HD22 ASN A 48 16.432 -1.269 8.303 1.00 0.00 H new ATOM 696 N CYS A 49 14.917 3.529 6.915 1.00 0.00 N ATOM 697 CA CYS A 49 15.372 4.711 6.193 1.00 0.00 C ATOM 698 C CYS A 49 14.898 5.987 6.882 1.00 0.00 C ATOM 699 O CYS A 49 15.676 6.916 7.095 1.00 0.00 O ATOM 700 CB CYS A 49 14.865 4.679 4.750 1.00 0.00 C ATOM 701 SG CYS A 49 13.049 4.700 4.599 1.00 0.00 S ATOM 0 H CYS A 49 14.078 3.097 6.529 1.00 0.00 H new ATOM 0 HA CYS A 49 16.462 4.706 6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.273 5.536 4.214 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.249 3.784 4.261 1.00 0.00 H new ATOM 0 HG CYS A 49 12.553 3.649 5.181 1.00 0.00 H new ATOM 706 N GLY A 50 13.615 6.023 7.230 1.00 0.00 N ATOM 707 CA GLY A 50 13.059 7.189 7.892 1.00 0.00 C ATOM 708 C GLY A 50 12.325 8.105 6.933 1.00 0.00 C ATOM 709 O GLY A 50 12.339 9.325 7.096 1.00 0.00 O ATOM 0 H GLY A 50 12.951 5.266 7.065 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.375 6.866 8.676 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.861 7.744 8.378 1.00 0.00 H new ATOM 713 N ARG A 51 11.683 7.517 5.930 1.00 0.00 N ATOM 714 CA ARG A 51 10.942 8.289 4.939 1.00 0.00 C ATOM 715 C ARG A 51 9.489 7.828 4.866 1.00 0.00 C ATOM 716 O ARG A 51 9.147 6.744 5.336 1.00 0.00 O ATOM 717 CB ARG A 51 11.600 8.159 3.564 1.00 0.00 C ATOM 718 CG ARG A 51 12.991 8.766 3.495 1.00 0.00 C ATOM 719 CD ARG A 51 14.045 7.805 4.022 1.00 0.00 C ATOM 720 NE ARG A 51 15.392 8.363 3.927 1.00 0.00 N ATOM 721 CZ ARG A 51 16.141 8.291 2.833 1.00 0.00 C ATOM 722 NH1 ARG A 51 15.679 7.689 1.747 1.00 0.00 N ATOM 723 NH2 ARG A 51 17.357 8.824 2.824 1.00 0.00 N ATOM 0 H ARG A 51 11.661 6.508 5.781 1.00 0.00 H new ATOM 0 HA ARG A 51 10.958 9.335 5.244 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.660 7.104 3.297 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.965 8.640 2.820 1.00 0.00 H new ATOM 0 HG2 ARG A 51 13.222 9.032 2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 51 13.016 9.689 4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.826 7.562 5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.999 6.872 3.460 1.00 0.00 H new ATOM 0 HE ARG A 51 15.778 8.833 4.746 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.745 7.279 1.749 1.00 0.00 H new ATOM 0 HH12 ARG A 51 16.257 7.636 0.908 1.00 0.00 H new ATOM 0 HH21 ARG A 51 17.716 9.289 3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 51 17.932 8.768 1.983 1.00 0.00 H new ATOM 737 N ASN A 52 8.639 8.660 4.273 1.00 0.00 N ATOM 738 CA ASN A 52 7.223 8.338 4.139 1.00 0.00 C ATOM 739 C ASN A 52 6.950 7.625 2.818 1.00 0.00 C ATOM 740 O ASN A 52 7.226 8.158 1.743 1.00 0.00 O ATOM 741 CB ASN A 52 6.379 9.611 4.228 1.00 0.00 C ATOM 742 CG ASN A 52 6.665 10.408 5.486 1.00 0.00 C ATOM 743 OD1 ASN A 52 7.822 10.659 5.825 1.00 0.00 O ATOM 744 ND2 ASN A 52 5.610 10.810 6.184 1.00 0.00 N ATOM 0 H ASN A 52 8.906 9.562 3.878 1.00 0.00 H new ATOM 0 HA ASN A 52 6.949 7.670 4.956 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.573 10.234 3.355 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.322 9.345 4.202 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.740 11.350 7.039 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.669 10.579 5.865 1.00 0.00 H new ATOM 751 N VAL A 53 6.405 6.416 2.906 1.00 0.00 N ATOM 752 CA VAL A 53 6.092 5.629 1.719 1.00 0.00 C ATOM 753 C VAL A 53 4.646 5.148 1.743 1.00 0.00 C ATOM 754 O VAL A 53 4.133 4.740 2.786 1.00 0.00 O ATOM 755 CB VAL A 53 7.025 4.410 1.591 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.713 3.629 0.324 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.481 4.850 1.611 1.00 0.00 C ATOM 0 H VAL A 53 6.171 5.960 3.788 1.00 0.00 H new ATOM 0 HA VAL A 53 6.240 6.282 0.859 1.00 0.00 H new ATOM 0 HB VAL A 53 6.856 3.753 2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.382 2.772 0.251 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.680 3.282 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.853 4.273 -0.544 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.126 3.976 1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.668 5.528 0.778 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.694 5.362 2.550 1.00 0.00 H new ATOM 767 N LEU A 54 3.992 5.199 0.588 1.00 0.00 N ATOM 768 CA LEU A 54 2.603 4.767 0.475 1.00 0.00 C ATOM 769 C LEU A 54 2.442 3.324 0.941 1.00 0.00 C ATOM 770 O LEU A 54 3.323 2.490 0.731 1.00 0.00 O ATOM 771 CB LEU A 54 2.121 4.906 -0.970 1.00 0.00 C ATOM 772 CG LEU A 54 2.280 6.290 -1.601 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.429 6.175 -3.110 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.094 7.176 -1.247 1.00 0.00 C ATOM 0 H LEU A 54 4.401 5.535 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 54 1.996 5.406 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.662 4.185 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.067 4.630 -1.008 1.00 0.00 H new ATOM 0 HG LEU A 54 3.184 6.749 -1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.541 7.170 -3.541 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.310 5.577 -3.344 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.543 5.696 -3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.223 8.157 -1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.176 6.721 -1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.032 7.286 -0.164 1.00 0.00 H new ATOM 786 N VAL A 55 1.308 3.034 1.572 1.00 0.00 N ATOM 787 CA VAL A 55 1.029 1.691 2.065 1.00 0.00 C ATOM 788 C VAL A 55 1.253 0.648 0.975 1.00 0.00 C ATOM 789 O VAL A 55 1.847 -0.402 1.218 1.00 0.00 O ATOM 790 CB VAL A 55 -0.416 1.572 2.585 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.739 0.129 2.939 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.627 2.485 3.783 1.00 0.00 C ATOM 0 H VAL A 55 0.568 3.712 1.754 1.00 0.00 H new ATOM 0 HA VAL A 55 1.719 1.507 2.888 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.096 1.887 1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.764 0.065 3.304 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.630 -0.496 2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.055 -0.217 3.714 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.653 2.388 4.138 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.061 2.204 4.581 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.440 3.518 3.490 1.00 0.00 H new ATOM 802 N LYS A 56 0.773 0.946 -0.228 1.00 0.00 N ATOM 803 CA LYS A 56 0.922 0.036 -1.357 1.00 0.00 C ATOM 804 C LYS A 56 2.392 -0.279 -1.613 1.00 0.00 C ATOM 805 O LYS A 56 2.743 -1.403 -1.971 1.00 0.00 O ATOM 806 CB LYS A 56 0.293 0.644 -2.614 1.00 0.00 C ATOM 807 CG LYS A 56 0.946 1.943 -3.053 1.00 0.00 C ATOM 808 CD LYS A 56 0.166 2.607 -4.175 1.00 0.00 C ATOM 809 CE LYS A 56 -0.956 3.481 -3.634 1.00 0.00 C ATOM 810 NZ LYS A 56 -1.915 3.875 -4.702 1.00 0.00 N ATOM 0 H LYS A 56 0.278 1.811 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 56 0.408 -0.893 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.357 -0.078 -3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.766 0.824 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.013 2.623 -2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.965 1.745 -3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.841 3.213 -4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.251 1.843 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.488 2.944 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.532 4.376 -3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.664 4.470 -4.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.413 4.409 -5.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.339 3.022 -5.120 1.00 0.00 H new ATOM 824 N ASP A 57 3.247 0.720 -1.426 1.00 0.00 N ATOM 825 CA ASP A 57 4.680 0.549 -1.634 1.00 0.00 C ATOM 826 C ASP A 57 5.296 -0.284 -0.514 1.00 0.00 C ATOM 827 O ASP A 57 6.112 -1.173 -0.763 1.00 0.00 O ATOM 828 CB ASP A 57 5.372 1.911 -1.714 1.00 0.00 C ATOM 829 CG ASP A 57 5.184 2.578 -3.062 1.00 0.00 C ATOM 830 OD1 ASP A 57 5.228 1.867 -4.088 1.00 0.00 O ATOM 831 OD2 ASP A 57 4.991 3.811 -3.091 1.00 0.00 O ATOM 0 H ASP A 57 2.973 1.657 -1.131 1.00 0.00 H new ATOM 0 HA ASP A 57 4.825 0.021 -2.577 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.979 2.561 -0.932 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.437 1.786 -1.519 1.00 0.00 H new ATOM 836 N LEU A 58 4.902 0.010 0.720 1.00 0.00 N ATOM 837 CA LEU A 58 5.416 -0.710 1.879 1.00 0.00 C ATOM 838 C LEU A 58 5.663 -2.178 1.543 1.00 0.00 C ATOM 839 O LEU A 58 6.599 -2.794 2.053 1.00 0.00 O ATOM 840 CB LEU A 58 4.436 -0.601 3.048 1.00 0.00 C ATOM 841 CG LEU A 58 4.354 0.765 3.731 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.226 0.785 4.751 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.680 1.110 4.392 1.00 0.00 C ATOM 0 H LEU A 58 4.228 0.742 0.944 1.00 0.00 H new ATOM 0 HA LEU A 58 6.365 -0.257 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.442 -0.865 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.711 -1.343 3.797 1.00 0.00 H new ATOM 0 HG LEU A 58 4.142 1.518 2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.183 1.765 5.227 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.279 0.583 4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.406 0.022 5.508 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.604 2.085 4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.921 0.354 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.466 1.138 3.638 1.00 0.00 H new ATOM 855 N LYS A 59 4.819 -2.731 0.679 1.00 0.00 N ATOM 856 CA LYS A 59 4.946 -4.125 0.271 1.00 0.00 C ATOM 857 C LYS A 59 6.339 -4.405 -0.283 1.00 0.00 C ATOM 858 O LYS A 59 7.011 -5.346 0.141 1.00 0.00 O ATOM 859 CB LYS A 59 3.889 -4.468 -0.781 1.00 0.00 C ATOM 860 CG LYS A 59 3.655 -5.960 -0.945 1.00 0.00 C ATOM 861 CD LYS A 59 3.232 -6.306 -2.363 1.00 0.00 C ATOM 862 CE LYS A 59 3.029 -7.804 -2.534 1.00 0.00 C ATOM 863 NZ LYS A 59 3.193 -8.227 -3.953 1.00 0.00 N ATOM 0 H LYS A 59 4.039 -2.235 0.247 1.00 0.00 H new ATOM 0 HA LYS A 59 4.791 -4.750 1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.949 -3.989 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.194 -4.049 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.567 -6.502 -0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.886 -6.288 -0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.307 -5.782 -2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.990 -5.958 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.743 -8.341 -1.910 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.033 -8.078 -2.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.047 -9.254 -4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.495 -7.734 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.152 -7.989 -4.278 1.00 0.00 H new ATOM 877 N THR A 60 6.770 -3.581 -1.234 1.00 0.00 N ATOM 878 CA THR A 60 8.083 -3.739 -1.845 1.00 0.00 C ATOM 879 C THR A 60 8.980 -2.545 -1.539 1.00 0.00 C ATOM 880 O THR A 60 9.987 -2.323 -2.212 1.00 0.00 O ATOM 881 CB THR A 60 7.975 -3.907 -3.373 1.00 0.00 C ATOM 882 OG1 THR A 60 9.276 -4.105 -3.937 1.00 0.00 O ATOM 883 CG2 THR A 60 7.321 -2.688 -4.006 1.00 0.00 C ATOM 0 H THR A 60 6.228 -2.797 -1.597 1.00 0.00 H new ATOM 0 HA THR A 60 8.524 -4.640 -1.418 1.00 0.00 H new ATOM 0 HB THR A 60 7.355 -4.779 -3.578 1.00 0.00 H new ATOM 0 HG1 THR A 60 9.866 -3.371 -3.665 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.255 -2.829 -5.085 1.00 0.00 H new ATOM 0 HG22 THR A 60 6.320 -2.558 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.919 -1.802 -3.792 1.00 0.00 H new ATOM 891 N HIS A 61 8.609 -1.778 -0.518 1.00 0.00 N ATOM 892 CA HIS A 61 9.382 -0.606 -0.122 1.00 0.00 C ATOM 893 C HIS A 61 10.782 -1.007 0.333 1.00 0.00 C ATOM 894 O HIS A 61 11.776 -0.358 0.008 1.00 0.00 O ATOM 895 CB HIS A 61 8.665 0.148 0.998 1.00 0.00 C ATOM 896 CG HIS A 61 9.552 1.097 1.744 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.379 2.005 1.116 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.737 1.277 3.073 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.036 2.701 2.027 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.664 2.280 3.222 1.00 0.00 N ATOM 0 H HIS A 61 7.779 -1.947 0.050 1.00 0.00 H new ATOM 0 HA HIS A 61 9.475 0.048 -0.989 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.828 0.703 0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.246 -0.573 1.700 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.247 0.734 3.868 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.755 3.482 1.828 1.00 0.00 H new ATOM 0 HE2 HIS A 61 11.009 2.641 4.111 1.00 0.00 H new ATOM 908 N PRO A 62 10.863 -2.102 1.103 1.00 0.00 N ATOM 909 CA PRO A 62 12.137 -2.614 1.619 1.00 0.00 C ATOM 910 C PRO A 62 13.206 -2.706 0.536 1.00 0.00 C ATOM 911 O PRO A 62 14.360 -2.344 0.759 1.00 0.00 O ATOM 912 CB PRO A 62 11.775 -4.009 2.135 1.00 0.00 C ATOM 913 CG PRO A 62 10.325 -3.928 2.464 1.00 0.00 C ATOM 914 CD PRO A 62 9.719 -2.925 1.530 1.00 0.00 C ATOM 0 HA PRO A 62 12.561 -1.960 2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 62 11.968 -4.772 1.381 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.366 -4.272 3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.848 -4.901 2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.181 -3.625 3.501 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.237 -3.410 0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 62 8.958 -2.324 2.028 1.00 0.00 H new ATOM 922 N GLU A 63 12.813 -3.193 -0.637 1.00 0.00 N ATOM 923 CA GLU A 63 13.740 -3.333 -1.754 1.00 0.00 C ATOM 924 C GLU A 63 14.577 -2.069 -1.928 1.00 0.00 C ATOM 925 O GLU A 63 15.804 -2.105 -1.828 1.00 0.00 O ATOM 926 CB GLU A 63 12.975 -3.633 -3.045 1.00 0.00 C ATOM 927 CG GLU A 63 12.638 -5.104 -3.225 1.00 0.00 C ATOM 928 CD GLU A 63 13.723 -5.865 -3.961 1.00 0.00 C ATOM 929 OE1 GLU A 63 14.700 -6.287 -3.308 1.00 0.00 O ATOM 930 OE2 GLU A 63 13.594 -6.040 -5.191 1.00 0.00 O ATOM 0 H GLU A 63 11.860 -3.497 -0.838 1.00 0.00 H new ATOM 0 HA GLU A 63 14.410 -4.164 -1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 63 12.052 -3.054 -3.053 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.569 -3.298 -3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.480 -5.559 -2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.700 -5.194 -3.774 1.00 0.00 H new ATOM 937 N VAL A 64 13.905 -0.952 -2.189 1.00 0.00 N ATOM 938 CA VAL A 64 14.585 0.324 -2.376 1.00 0.00 C ATOM 939 C VAL A 64 15.113 0.865 -1.052 1.00 0.00 C ATOM 940 O VAL A 64 16.206 1.429 -0.991 1.00 0.00 O ATOM 941 CB VAL A 64 13.650 1.371 -3.010 1.00 0.00 C ATOM 942 CG1 VAL A 64 13.153 0.892 -4.365 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.484 1.674 -2.081 1.00 0.00 C ATOM 0 H VAL A 64 12.890 -0.905 -2.276 1.00 0.00 H new ATOM 0 HA VAL A 64 15.422 0.141 -3.050 1.00 0.00 H new ATOM 0 HB VAL A 64 14.213 2.292 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 64 12.494 1.645 -4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 64 14.003 0.730 -5.028 1.00 0.00 H new ATOM 0 HG13 VAL A 64 12.605 -0.042 -4.242 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.833 2.416 -2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 64 11.919 0.760 -1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.863 2.064 -1.136 1.00 0.00 H new ATOM 953 N CYS A 65 14.331 0.688 0.007 1.00 0.00 N ATOM 954 CA CYS A 65 14.718 1.158 1.331 1.00 0.00 C ATOM 955 C CYS A 65 16.112 0.658 1.700 1.00 0.00 C ATOM 956 O CYS A 65 16.475 -0.478 1.399 1.00 0.00 O ATOM 957 CB CYS A 65 13.704 0.692 2.378 1.00 0.00 C ATOM 958 SG CYS A 65 14.095 1.215 4.078 1.00 0.00 S ATOM 0 H CYS A 65 13.424 0.222 -0.026 1.00 0.00 H new ATOM 0 HA CYS A 65 14.735 2.248 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.719 1.074 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.642 -0.396 2.349 1.00 0.00 H new ATOM 0 HG CYS A 65 13.703 2.442 4.256 1.00 0.00 H new ATOM 963 N GLY A 66 16.889 1.516 2.354 1.00 0.00 N ATOM 964 CA GLY A 66 18.233 1.144 2.753 1.00 0.00 C ATOM 965 C GLY A 66 18.896 0.212 1.758 1.00 0.00 C ATOM 966 O GLY A 66 19.331 -0.882 2.117 1.00 0.00 O ATOM 0 H GLY A 66 16.611 2.462 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 66 18.838 2.044 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.198 0.662 3.730 1.00 0.00 H new