USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 240 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 18 CYS SG : rot 158:sc= -0.596 USER MOD Set 1.2: A 21 CYS SG : rot -49:sc= 0.651 USER MOD Set 1.3: A 37 CYS SG : rot -124:sc= -0.183 USER MOD Set 1.4: A 40 CYS SG : rot 92:sc= 0.222 USER MOD Set 2.1: A 19 CYS SG : rot 180:sc= 0.0975 USER MOD Set 2.2: A 35 SER OG : rot -157:sc= 0.171 USER MOD Set 3.1: A 32 CYS SG : rot 97:sc= 0.2 USER MOD Set 3.2: A 34 HIS : no HD1:sc= -0.69 K(o=-0.9,f=-1.9) USER MOD Set 3.3: A 51 CYS SG : rot -148:sc= -0.327 USER MOD Set 3.4: A 54 CYS SG : rot 124:sc= -0.0847 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.434 X(o=-0.43,f=-0.057) USER MOD Single : A 39 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00651) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.130 -9.448 1.019 1.00 0.00 N ATOM 206 CA GLU A 16 -8.801 -9.030 1.450 1.00 0.00 C ATOM 207 C GLU A 16 -8.892 -8.008 2.579 1.00 0.00 C ATOM 208 O GLU A 16 -9.912 -7.339 2.744 1.00 0.00 O ATOM 209 CB GLU A 16 -8.022 -8.438 0.273 1.00 0.00 C ATOM 210 CG GLU A 16 -7.857 -9.398 -0.893 1.00 0.00 C ATOM 211 CD GLU A 16 -9.021 -9.341 -1.864 1.00 0.00 C ATOM 212 OE1 GLU A 16 -10.155 -9.073 -1.416 1.00 0.00 O ATOM 213 OE2 GLU A 16 -8.796 -9.566 -3.072 1.00 0.00 O ATOM 0 HA GLU A 16 -8.274 -9.909 1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.534 -7.541 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.036 -8.128 0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.934 -9.164 -1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.756 -10.414 -0.511 1.00 0.00 H new ATOM 220 N GLU A 17 -7.818 -7.894 3.354 1.00 0.00 N ATOM 221 CA GLU A 17 -7.777 -6.955 4.469 1.00 0.00 C ATOM 222 C GLU A 17 -6.384 -6.350 4.621 1.00 0.00 C ATOM 223 O GLU A 17 -5.377 -7.052 4.528 1.00 0.00 O ATOM 224 CB GLU A 17 -8.186 -7.653 5.768 1.00 0.00 C ATOM 225 CG GLU A 17 -9.376 -8.584 5.610 1.00 0.00 C ATOM 226 CD GLU A 17 -9.906 -9.085 6.939 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.430 -10.139 7.409 1.00 0.00 O ATOM 228 OE2 GLU A 17 -10.797 -8.421 7.510 1.00 0.00 O ATOM 0 H GLU A 17 -6.965 -8.440 3.230 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.482 -6.151 4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.338 -8.223 6.147 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.423 -6.898 6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.172 -8.062 5.079 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.087 -9.436 4.994 1.00 0.00 H new ATOM 235 N CYS A 18 -6.336 -5.043 4.854 1.00 0.00 N ATOM 236 CA CYS A 18 -5.068 -4.342 5.018 1.00 0.00 C ATOM 237 C CYS A 18 -4.166 -5.072 6.008 1.00 0.00 C ATOM 238 O CYS A 18 -4.644 -5.808 6.873 1.00 0.00 O ATOM 239 CB CYS A 18 -5.312 -2.908 5.494 1.00 0.00 C ATOM 240 SG CYS A 18 -3.790 -1.946 5.767 1.00 0.00 S ATOM 0 H CYS A 18 -7.160 -4.448 4.934 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.568 -4.316 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.928 -2.392 4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.882 -2.937 6.422 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.062 -0.676 5.707 1.00 0.00 H new ATOM 245 N CYS A 19 -2.861 -4.863 5.877 1.00 0.00 N ATOM 246 CA CYS A 19 -1.891 -5.502 6.760 1.00 0.00 C ATOM 247 C CYS A 19 -1.318 -4.498 7.755 1.00 0.00 C ATOM 248 O CYS A 19 -1.019 -4.844 8.898 1.00 0.00 O ATOM 249 CB CYS A 19 -0.762 -6.130 5.942 1.00 0.00 C ATOM 250 SG CYS A 19 -1.246 -7.616 5.033 1.00 0.00 S ATOM 0 H CYS A 19 -2.450 -4.256 5.168 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.404 -6.285 7.317 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.386 -5.391 5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.062 -6.379 6.611 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.224 -8.072 4.371 1.00 0.00 H new ATOM 256 N ILE A 20 -1.167 -3.255 7.312 1.00 0.00 N ATOM 257 CA ILE A 20 -0.629 -2.201 8.163 1.00 0.00 C ATOM 258 C ILE A 20 -1.529 -1.957 9.370 1.00 0.00 C ATOM 259 O ILE A 20 -1.059 -1.898 10.507 1.00 0.00 O ATOM 260 CB ILE A 20 -0.461 -0.881 7.388 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.710 -0.986 6.408 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.249 0.276 8.352 1.00 0.00 C ATOM 263 CD1 ILE A 20 1.069 0.329 5.752 1.00 0.00 C ATOM 0 H ILE A 20 -1.410 -2.953 6.368 1.00 0.00 H new ATOM 0 HA ILE A 20 0.350 -2.540 8.503 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.371 -0.692 6.819 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.583 -1.369 6.937 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.462 -1.713 5.634 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.132 1.202 7.789 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.111 0.360 9.014 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.648 0.096 8.945 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.907 0.179 5.071 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.211 0.704 5.195 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.349 1.053 6.517 1.00 0.00 H new ATOM 275 N CYS A 21 -2.826 -1.817 9.116 1.00 0.00 N ATOM 276 CA CYS A 21 -3.793 -1.581 10.181 1.00 0.00 C ATOM 277 C CYS A 21 -4.787 -2.734 10.278 1.00 0.00 C ATOM 278 O CYS A 21 -5.195 -3.125 11.372 1.00 0.00 O ATOM 279 CB CYS A 21 -4.540 -0.268 9.937 1.00 0.00 C ATOM 280 SG CYS A 21 -5.732 -0.335 8.561 1.00 0.00 S ATOM 0 H CYS A 21 -3.231 -1.863 8.181 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.250 -1.513 11.123 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.069 0.011 10.848 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.813 0.519 9.736 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.161 -0.859 7.517 1.00 0.00 H new ATOM 285 N MET A 22 -5.173 -3.274 9.127 1.00 0.00 N ATOM 286 CA MET A 22 -6.118 -4.384 9.082 1.00 0.00 C ATOM 287 C MET A 22 -7.495 -3.945 9.572 1.00 0.00 C ATOM 288 O MET A 22 -8.135 -4.641 10.360 1.00 0.00 O ATOM 289 CB MET A 22 -5.610 -5.550 9.933 1.00 0.00 C ATOM 290 CG MET A 22 -6.041 -6.912 9.416 1.00 0.00 C ATOM 291 SD MET A 22 -6.236 -8.126 10.735 1.00 0.00 S ATOM 292 CE MET A 22 -4.724 -9.068 10.554 1.00 0.00 C ATOM 0 H MET A 22 -4.846 -2.961 8.213 1.00 0.00 H new ATOM 0 HA MET A 22 -6.207 -4.711 8.046 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.521 -5.513 9.972 1.00 0.00 H new ATOM 0 HB3 MET A 22 -5.970 -5.428 10.954 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.984 -6.811 8.879 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.303 -7.275 8.700 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.697 -9.860 11.303 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.687 -9.509 9.558 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.866 -8.409 10.691 1.00 0.00 H new ATOM 302 N ASP A 23 -7.945 -2.788 9.099 1.00 0.00 N ATOM 303 CA ASP A 23 -9.246 -2.257 9.489 1.00 0.00 C ATOM 304 C ASP A 23 -10.374 -3.113 8.920 1.00 0.00 C ATOM 305 O ASP A 23 -11.037 -3.848 9.650 1.00 0.00 O ATOM 306 CB ASP A 23 -9.395 -0.812 9.011 1.00 0.00 C ATOM 307 CG ASP A 23 -10.752 -0.227 9.348 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.265 -0.514 10.450 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.302 0.518 8.510 1.00 0.00 O ATOM 0 H ASP A 23 -7.428 -2.200 8.445 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.309 -2.280 10.577 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.616 -0.200 9.466 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.243 -0.772 7.932 1.00 0.00 H new ATOM 314 N GLY A 24 -10.586 -3.010 7.611 1.00 0.00 N ATOM 315 CA GLY A 24 -11.635 -3.779 6.967 1.00 0.00 C ATOM 316 C GLY A 24 -11.153 -4.480 5.713 1.00 0.00 C ATOM 317 O GLY A 24 -10.925 -5.690 5.719 1.00 0.00 O ATOM 0 H GLY A 24 -10.050 -2.408 6.986 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.021 -4.519 7.668 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.463 -3.117 6.714 1.00 0.00 H new ATOM 321 N ARG A 25 -10.999 -3.719 4.634 1.00 0.00 N ATOM 322 CA ARG A 25 -10.544 -4.276 3.366 1.00 0.00 C ATOM 323 C ARG A 25 -9.329 -3.515 2.842 1.00 0.00 C ATOM 324 O ARG A 25 -9.005 -2.433 3.330 1.00 0.00 O ATOM 325 CB ARG A 25 -11.671 -4.232 2.332 1.00 0.00 C ATOM 326 CG ARG A 25 -12.017 -2.827 1.867 1.00 0.00 C ATOM 327 CD ARG A 25 -11.204 -2.429 0.645 1.00 0.00 C ATOM 328 NE ARG A 25 -11.531 -3.246 -0.520 1.00 0.00 N ATOM 329 CZ ARG A 25 -11.354 -2.843 -1.773 1.00 0.00 C ATOM 330 NH1 ARG A 25 -10.855 -1.640 -2.022 1.00 0.00 N ATOM 331 NH2 ARG A 25 -11.675 -3.644 -2.781 1.00 0.00 N ATOM 0 H ARG A 25 -11.183 -2.716 4.613 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.256 -5.313 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.383 -4.831 1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.562 -4.694 2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.080 -2.772 1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.832 -2.119 2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.387 -1.379 0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.142 -2.526 0.869 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.916 -4.177 -0.363 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.606 -1.021 -1.250 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.720 -1.333 -2.985 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.058 -4.571 -2.594 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.539 -3.333 -3.743 1.00 0.00 H new ATOM 345 N ALA A 26 -8.662 -4.089 1.847 1.00 0.00 N ATOM 346 CA ALA A 26 -7.484 -3.465 1.257 1.00 0.00 C ATOM 347 C ALA A 26 -7.810 -2.851 -0.101 1.00 0.00 C ATOM 348 O ALA A 26 -8.685 -3.337 -0.818 1.00 0.00 O ATOM 349 CB ALA A 26 -6.360 -4.480 1.122 1.00 0.00 C ATOM 0 H ALA A 26 -8.917 -4.985 1.432 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.158 -2.664 1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.487 -4.000 0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.101 -4.869 2.107 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.685 -5.300 0.482 1.00 0.00 H new ATOM 355 N ASP A 27 -7.103 -1.781 -0.447 1.00 0.00 N ATOM 356 CA ASP A 27 -7.317 -1.101 -1.719 1.00 0.00 C ATOM 357 C ASP A 27 -6.465 -1.727 -2.819 1.00 0.00 C ATOM 358 O ASP A 27 -6.837 -1.707 -3.993 1.00 0.00 O ATOM 359 CB ASP A 27 -6.990 0.387 -1.587 1.00 0.00 C ATOM 360 CG ASP A 27 -5.539 0.631 -1.224 1.00 0.00 C ATOM 361 OD1 ASP A 27 -4.653 0.126 -1.945 1.00 0.00 O ATOM 362 OD2 ASP A 27 -5.289 1.329 -0.218 1.00 0.00 O ATOM 0 H ASP A 27 -6.376 -1.366 0.136 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.367 -1.211 -1.991 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.216 0.890 -2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.631 0.831 -0.826 1.00 0.00 H new ATOM 367 N LEU A 28 -5.321 -2.279 -2.432 1.00 0.00 N ATOM 368 CA LEU A 28 -4.414 -2.909 -3.386 1.00 0.00 C ATOM 369 C LEU A 28 -3.585 -3.997 -2.712 1.00 0.00 C ATOM 370 O LEU A 28 -3.596 -4.131 -1.488 1.00 0.00 O ATOM 371 CB LEU A 28 -3.491 -1.862 -4.011 1.00 0.00 C ATOM 372 CG LEU A 28 -2.460 -1.232 -3.074 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.182 -2.057 -3.055 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.165 0.201 -3.492 1.00 0.00 C ATOM 0 H LEU A 28 -4.999 -2.303 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.014 -3.369 -4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.961 -2.325 -4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.108 -1.066 -4.428 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.874 -1.218 -2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.460 -1.594 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.405 -3.066 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.764 -2.104 -4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.429 0.634 -2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.771 0.210 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.083 0.788 -3.453 1.00 0.00 H new ATOM 386 N ILE A 29 -2.866 -4.771 -3.518 1.00 0.00 N ATOM 387 CA ILE A 29 -2.028 -5.845 -2.999 1.00 0.00 C ATOM 388 C ILE A 29 -0.683 -5.889 -3.716 1.00 0.00 C ATOM 389 O ILE A 29 -0.622 -5.875 -4.947 1.00 0.00 O ATOM 390 CB ILE A 29 -2.718 -7.215 -3.140 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.185 -7.118 -2.717 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.989 -8.262 -2.311 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.056 -8.206 -3.304 1.00 0.00 C ATOM 0 H ILE A 29 -2.847 -4.674 -4.533 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.866 -5.636 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.681 -7.518 -4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.245 -7.163 -1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.578 -6.147 -3.018 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.488 -9.225 -2.421 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.958 -8.346 -2.656 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.998 -7.966 -1.262 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.082 -8.075 -2.962 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.026 -8.148 -4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.688 -9.180 -2.982 1.00 0.00 H new ATOM 405 N LEU A 30 0.393 -5.943 -2.940 1.00 0.00 N ATOM 406 CA LEU A 30 1.739 -5.991 -3.501 1.00 0.00 C ATOM 407 C LEU A 30 2.122 -7.420 -3.875 1.00 0.00 C ATOM 408 O LEU A 30 1.586 -8.392 -3.343 1.00 0.00 O ATOM 409 CB LEU A 30 2.750 -5.425 -2.502 1.00 0.00 C ATOM 410 CG LEU A 30 2.751 -3.905 -2.337 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.800 -3.478 -1.322 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.993 -3.223 -3.676 1.00 0.00 C ATOM 0 H LEU A 30 0.360 -5.955 -1.921 1.00 0.00 H new ATOM 0 HA LEU A 30 1.751 -5.382 -4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.560 -5.876 -1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.748 -5.738 -2.809 1.00 0.00 H new ATOM 0 HG LEU A 30 1.772 -3.599 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.786 -2.393 -1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.582 -3.938 -0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.786 -3.797 -1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.990 -2.142 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.958 -3.536 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.204 -3.502 -4.374 1.00 0.00 H new ATOM 424 N PRO A 31 3.075 -7.551 -4.810 1.00 0.00 N ATOM 425 CA PRO A 31 3.554 -8.857 -5.273 1.00 0.00 C ATOM 426 C PRO A 31 4.361 -9.590 -4.208 1.00 0.00 C ATOM 427 O PRO A 31 4.883 -10.679 -4.450 1.00 0.00 O ATOM 428 CB PRO A 31 4.442 -8.505 -6.469 1.00 0.00 C ATOM 429 CG PRO A 31 4.893 -7.109 -6.208 1.00 0.00 C ATOM 430 CD PRO A 31 3.759 -6.436 -5.486 1.00 0.00 C ATOM 0 HA PRO A 31 2.732 -9.529 -5.518 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.289 -9.187 -6.547 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.890 -8.574 -7.406 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.801 -7.098 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.124 -6.593 -7.140 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.120 -5.695 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.095 -5.917 -6.177 1.00 0.00 H new ATOM 438 N CYS A 32 4.459 -8.988 -3.028 1.00 0.00 N ATOM 439 CA CYS A 32 5.203 -9.584 -1.924 1.00 0.00 C ATOM 440 C CYS A 32 4.258 -10.045 -0.818 1.00 0.00 C ATOM 441 O CYS A 32 4.673 -10.247 0.323 1.00 0.00 O ATOM 442 CB CYS A 32 6.213 -8.581 -1.362 1.00 0.00 C ATOM 443 SG CYS A 32 5.537 -6.908 -1.108 1.00 0.00 S ATOM 0 H CYS A 32 4.032 -8.087 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 32 5.738 -10.453 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.591 -8.957 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.063 -8.518 -2.041 1.00 0.00 H new ATOM 0 HG CYS A 32 5.188 -6.765 0.136 1.00 0.00 H new ATOM 448 N ALA A 33 2.986 -10.210 -1.165 1.00 0.00 N ATOM 449 CA ALA A 33 1.983 -10.649 -0.203 1.00 0.00 C ATOM 450 C ALA A 33 1.762 -9.598 0.880 1.00 0.00 C ATOM 451 O ALA A 33 1.872 -9.887 2.072 1.00 0.00 O ATOM 452 CB ALA A 33 2.395 -11.974 0.422 1.00 0.00 C ATOM 0 H ALA A 33 2.626 -10.046 -2.105 1.00 0.00 H new ATOM 0 HA ALA A 33 1.042 -10.787 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.637 -12.290 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.494 -12.729 -0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.350 -11.854 0.934 1.00 0.00 H new ATOM 458 N HIS A 34 1.451 -8.376 0.457 1.00 0.00 N ATOM 459 CA HIS A 34 1.215 -7.281 1.391 1.00 0.00 C ATOM 460 C HIS A 34 0.103 -6.367 0.887 1.00 0.00 C ATOM 461 O HIS A 34 0.220 -5.758 -0.176 1.00 0.00 O ATOM 462 CB HIS A 34 2.498 -6.475 1.599 1.00 0.00 C ATOM 463 CG HIS A 34 3.524 -7.186 2.427 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.880 -7.078 2.201 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.386 -8.017 3.487 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.531 -7.813 3.085 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.647 -8.393 3.877 1.00 0.00 N ATOM 0 H HIS A 34 1.357 -8.120 -0.526 1.00 0.00 H new ATOM 0 HA HIS A 34 0.905 -7.710 2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.929 -6.237 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.249 -5.528 2.078 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.456 -8.326 3.941 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.604 -7.921 3.149 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.866 -9.019 4.652 1.00 0.00 H new ATOM 475 N SER A 35 -0.978 -6.278 1.656 1.00 0.00 N ATOM 476 CA SER A 35 -2.113 -5.442 1.285 1.00 0.00 C ATOM 477 C SER A 35 -2.119 -4.145 2.089 1.00 0.00 C ATOM 478 O SER A 35 -1.540 -4.070 3.173 1.00 0.00 O ATOM 479 CB SER A 35 -3.424 -6.198 1.508 1.00 0.00 C ATOM 480 OG SER A 35 -3.837 -6.116 2.861 1.00 0.00 O ATOM 0 H SER A 35 -1.091 -6.775 2.540 1.00 0.00 H new ATOM 0 HA SER A 35 -2.019 -5.194 0.228 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.199 -5.786 0.862 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.297 -7.243 1.226 1.00 0.00 H new ATOM 0 HG SER A 35 -4.429 -6.869 3.068 1.00 0.00 H new ATOM 486 N PHE A 36 -2.776 -3.124 1.548 1.00 0.00 N ATOM 487 CA PHE A 36 -2.857 -1.829 2.212 1.00 0.00 C ATOM 488 C PHE A 36 -4.139 -1.097 1.825 1.00 0.00 C ATOM 489 O PHE A 36 -4.548 -1.111 0.663 1.00 0.00 O ATOM 490 CB PHE A 36 -1.640 -0.972 1.856 1.00 0.00 C ATOM 491 CG PHE A 36 -0.337 -1.713 1.952 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.026 -2.632 0.981 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.525 -1.490 3.014 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.225 -3.315 1.067 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.725 -2.169 3.105 1.00 0.00 C ATOM 496 CZ PHE A 36 2.075 -3.084 2.131 1.00 0.00 C ATOM 0 H PHE A 36 -3.260 -3.169 0.651 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.869 -2.002 3.288 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.758 -0.591 0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.607 -0.108 2.520 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.635 -2.817 0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.256 -0.777 3.779 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.497 -4.028 0.303 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.389 -1.985 3.937 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.011 -3.618 2.201 1.00 0.00 H new ATOM 506 N CYS A 37 -4.769 -0.460 2.806 1.00 0.00 N ATOM 507 CA CYS A 37 -6.005 0.276 2.570 1.00 0.00 C ATOM 508 C CYS A 37 -5.717 1.750 2.302 1.00 0.00 C ATOM 509 O CYS A 37 -4.696 2.282 2.736 1.00 0.00 O ATOM 510 CB CYS A 37 -6.943 0.138 3.771 1.00 0.00 C ATOM 511 SG CYS A 37 -6.346 0.967 5.279 1.00 0.00 S ATOM 0 H CYS A 37 -4.444 -0.439 3.772 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.489 -0.148 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.918 0.547 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.089 -0.921 3.985 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.292 0.108 6.254 1.00 0.00 H new ATOM 516 N GLN A 38 -6.625 2.404 1.584 1.00 0.00 N ATOM 517 CA GLN A 38 -6.468 3.817 1.259 1.00 0.00 C ATOM 518 C GLN A 38 -6.050 4.616 2.488 1.00 0.00 C ATOM 519 O GLN A 38 -5.100 5.397 2.440 1.00 0.00 O ATOM 520 CB GLN A 38 -7.773 4.378 0.690 1.00 0.00 C ATOM 521 CG GLN A 38 -7.983 4.057 -0.781 1.00 0.00 C ATOM 522 CD GLN A 38 -7.097 4.884 -1.691 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.491 5.953 -2.157 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.891 4.392 -1.950 1.00 0.00 N ATOM 0 H GLN A 38 -7.476 1.978 1.217 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.683 3.906 0.508 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.610 3.980 1.263 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.782 5.460 0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.784 2.999 -0.950 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.027 4.230 -1.041 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.605 3.502 -1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.251 4.904 -2.556 1.00 0.00 H new ATOM 533 N LYS A 39 -6.766 4.415 3.590 1.00 0.00 N ATOM 534 CA LYS A 39 -6.469 5.116 4.834 1.00 0.00 C ATOM 535 C LYS A 39 -4.971 5.105 5.120 1.00 0.00 C ATOM 536 O LYS A 39 -4.387 6.132 5.468 1.00 0.00 O ATOM 537 CB LYS A 39 -7.227 4.474 5.998 1.00 0.00 C ATOM 538 CG LYS A 39 -8.632 5.019 6.184 1.00 0.00 C ATOM 539 CD LYS A 39 -8.612 6.442 6.717 1.00 0.00 C ATOM 540 CE LYS A 39 -10.013 7.027 6.799 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.820 6.385 7.873 1.00 0.00 N ATOM 0 H LYS A 39 -7.556 3.772 3.647 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.792 6.151 4.725 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.283 3.398 5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.662 4.628 6.917 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.162 4.994 5.232 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.183 4.379 6.873 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.153 6.455 7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.994 7.065 6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.949 8.099 6.985 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.517 6.899 5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.751 6.846 7.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.946 5.376 7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.328 6.485 8.784 1.00 0.00 H new ATOM 555 N CYS A 40 -4.353 3.938 4.972 1.00 0.00 N ATOM 556 CA CYS A 40 -2.923 3.793 5.214 1.00 0.00 C ATOM 557 C CYS A 40 -2.115 4.337 4.040 1.00 0.00 C ATOM 558 O CYS A 40 -1.440 5.361 4.159 1.00 0.00 O ATOM 559 CB CYS A 40 -2.571 2.323 5.451 1.00 0.00 C ATOM 560 SG CYS A 40 -3.138 1.672 7.055 1.00 0.00 S ATOM 0 H CYS A 40 -4.821 3.078 4.685 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.671 4.369 6.105 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.007 1.723 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.490 2.204 5.385 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.314 1.135 6.914 1.00 0.00 H new ATOM 565 N ILE A 41 -2.189 3.647 2.907 1.00 0.00 N ATOM 566 CA ILE A 41 -1.466 4.062 1.711 1.00 0.00 C ATOM 567 C ILE A 41 -1.519 5.576 1.535 1.00 0.00 C ATOM 568 O ILE A 41 -0.595 6.181 0.990 1.00 0.00 O ATOM 569 CB ILE A 41 -2.033 3.389 0.448 1.00 0.00 C ATOM 570 CG1 ILE A 41 -1.894 1.869 0.547 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.326 3.911 -0.794 1.00 0.00 C ATOM 572 CD1 ILE A 41 -2.502 1.129 -0.624 1.00 0.00 C ATOM 0 H ILE A 41 -2.742 2.798 2.792 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.430 3.750 1.844 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.092 3.634 0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.837 1.613 0.619 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.368 1.528 1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.738 3.425 -1.678 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.472 4.988 -0.870 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.260 3.694 -0.724 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.366 0.056 -0.487 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.567 1.355 -0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.012 1.441 -1.546 1.00 0.00 H new ATOM 584 N ASP A 42 -2.605 6.183 2.000 1.00 0.00 N ATOM 585 CA ASP A 42 -2.778 7.627 1.897 1.00 0.00 C ATOM 586 C ASP A 42 -1.955 8.350 2.959 1.00 0.00 C ATOM 587 O ASP A 42 -1.289 9.346 2.673 1.00 0.00 O ATOM 588 CB ASP A 42 -4.255 7.997 2.039 1.00 0.00 C ATOM 589 CG ASP A 42 -4.531 9.437 1.654 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.970 10.343 2.304 1.00 0.00 O ATOM 591 OD2 ASP A 42 -5.308 9.657 0.701 1.00 0.00 O ATOM 0 H ASP A 42 -3.379 5.697 2.452 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.426 7.941 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.854 7.336 1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.570 7.833 3.069 1.00 0.00 H new ATOM 596 N LYS A 43 -2.007 7.844 4.186 1.00 0.00 N ATOM 597 CA LYS A 43 -1.267 8.440 5.292 1.00 0.00 C ATOM 598 C LYS A 43 0.224 8.503 4.978 1.00 0.00 C ATOM 599 O LYS A 43 0.827 9.576 4.995 1.00 0.00 O ATOM 600 CB LYS A 43 -1.495 7.640 6.576 1.00 0.00 C ATOM 601 CG LYS A 43 -1.260 8.443 7.843 1.00 0.00 C ATOM 602 CD LYS A 43 -1.835 7.742 9.063 1.00 0.00 C ATOM 603 CE LYS A 43 -1.008 6.525 9.448 1.00 0.00 C ATOM 604 NZ LYS A 43 -1.652 5.739 10.537 1.00 0.00 N ATOM 0 H LYS A 43 -2.554 7.022 4.440 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.634 9.456 5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.517 7.260 6.581 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.833 6.774 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.190 8.599 7.983 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.715 9.428 7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.871 8.438 9.901 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.861 7.436 8.858 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.869 5.889 8.574 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.017 6.846 9.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.058 4.918 10.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.761 6.338 11.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.587 5.411 10.222 1.00 0.00 H new ATOM 744 N CYS A 51 7.972 -1.041 -1.000 1.00 0.00 N ATOM 745 CA CYS A 51 7.101 -1.574 0.040 1.00 0.00 C ATOM 746 C CYS A 51 7.542 -1.092 1.419 1.00 0.00 C ATOM 747 O CYS A 51 8.715 -1.167 1.784 1.00 0.00 O ATOM 748 CB CYS A 51 7.099 -3.103 -0.001 1.00 0.00 C ATOM 749 SG CYS A 51 5.997 -3.879 1.224 1.00 0.00 S ATOM 0 HA CYS A 51 6.090 -1.211 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.802 -3.429 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.115 -3.461 0.162 1.00 0.00 H new ATOM 0 HG CYS A 51 6.497 -5.020 1.596 1.00 0.00 H new ATOM 754 N PRO A 52 6.580 -0.584 2.204 1.00 0.00 N ATOM 755 CA PRO A 52 6.844 -0.081 3.555 1.00 0.00 C ATOM 756 C PRO A 52 7.189 -1.199 4.533 1.00 0.00 C ATOM 757 O PRO A 52 8.186 -1.121 5.252 1.00 0.00 O ATOM 758 CB PRO A 52 5.524 0.587 3.949 1.00 0.00 C ATOM 759 CG PRO A 52 4.490 -0.107 3.131 1.00 0.00 C ATOM 760 CD PRO A 52 5.160 -0.464 1.833 1.00 0.00 C ATOM 0 HA PRO A 52 7.701 0.591 3.579 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.326 0.475 5.015 1.00 0.00 H new ATOM 0 HB3 PRO A 52 5.543 1.656 3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.124 -0.999 3.640 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.629 0.539 2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.771 -1.396 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.006 0.305 1.076 1.00 0.00 H new ATOM 768 N ILE A 53 6.360 -2.236 4.554 1.00 0.00 N ATOM 769 CA ILE A 53 6.579 -3.370 5.444 1.00 0.00 C ATOM 770 C ILE A 53 7.948 -3.999 5.206 1.00 0.00 C ATOM 771 O ILE A 53 8.799 -4.017 6.096 1.00 0.00 O ATOM 772 CB ILE A 53 5.493 -4.447 5.261 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.112 -3.868 5.573 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.783 -5.648 6.149 1.00 0.00 C ATOM 775 CD1 ILE A 53 2.972 -4.690 5.014 1.00 0.00 C ATOM 0 H ILE A 53 5.531 -2.315 3.965 1.00 0.00 H new ATOM 0 HA ILE A 53 6.530 -2.986 6.463 1.00 0.00 H new ATOM 0 HB ILE A 53 5.501 -4.777 4.222 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.996 -3.788 6.654 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.052 -2.857 5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.007 -6.400 6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.751 -6.072 5.883 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.799 -5.334 7.193 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.023 -4.220 5.274 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.063 -4.748 3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.007 -5.695 5.436 1.00 0.00 H new ATOM 787 N CYS A 54 8.155 -4.513 3.998 1.00 0.00 N ATOM 788 CA CYS A 54 9.420 -5.142 3.641 1.00 0.00 C ATOM 789 C CYS A 54 10.599 -4.271 4.065 1.00 0.00 C ATOM 790 O CYS A 54 11.604 -4.772 4.571 1.00 0.00 O ATOM 791 CB CYS A 54 9.479 -5.399 2.134 1.00 0.00 C ATOM 792 SG CYS A 54 8.441 -6.789 1.575 1.00 0.00 S ATOM 0 H CYS A 54 7.462 -4.506 3.250 1.00 0.00 H new ATOM 0 HA CYS A 54 9.485 -6.094 4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.170 -4.495 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.513 -5.594 1.850 1.00 0.00 H new ATOM 0 HG CYS A 54 7.619 -6.375 0.656 1.00 0.00 H new ATOM 797 N ARG A 55 10.469 -2.966 3.856 1.00 0.00 N ATOM 798 CA ARG A 55 11.523 -2.025 4.216 1.00 0.00 C ATOM 799 C ARG A 55 11.964 -2.230 5.662 1.00 0.00 C ATOM 800 O ARG A 55 13.159 -2.294 5.955 1.00 0.00 O ATOM 801 CB ARG A 55 11.042 -0.586 4.017 1.00 0.00 C ATOM 802 CG ARG A 55 12.164 0.395 3.718 1.00 0.00 C ATOM 803 CD ARG A 55 12.453 0.472 2.227 1.00 0.00 C ATOM 804 NE ARG A 55 13.464 1.480 1.917 1.00 0.00 N ATOM 805 CZ ARG A 55 14.769 1.283 2.073 1.00 0.00 C ATOM 806 NH1 ARG A 55 15.218 0.123 2.531 1.00 0.00 N ATOM 807 NH2 ARG A 55 15.627 2.249 1.769 1.00 0.00 N ATOM 0 H ARG A 55 9.644 -2.535 3.439 1.00 0.00 H new ATOM 0 HA ARG A 55 12.377 -2.208 3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.322 -0.562 3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.515 -0.260 4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 55 11.893 1.384 4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 55 13.066 0.091 4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.791 -0.502 1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.533 0.704 1.691 1.00 0.00 H new ATOM 0 HE ARG A 55 13.151 2.384 1.562 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.561 -0.622 2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 55 16.220 -0.025 2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.285 3.143 1.416 1.00 0.00 H new ATOM 0 HH22 ARG A 55 16.629 2.098 1.889 1.00 0.00 H new