USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=12 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 32 CYS SG : rot -120:sc= -0.574 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= -0.999 USER MOD Set 1.3: A 36 SER OG : rot 95:sc= 0.482 USER MOD Set 2.1: A 18 CYS SG : rot 141:sc= -0.312 USER MOD Set 2.2: A 21 CYS SG : rot -40:sc= -1.62 USER MOD Set 2.3: A 39 CYS SG : rot 57:sc= -0.0791 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -4.75! C(o=-6.8!,f=-23!) USER MOD Single : A 16 ASN : amide:sc= 1.13 K(o=1.1,f=-0.097) USER MOD Single : A 20 SER OG : rot -130:sc= -0.537 USER MOD Single : A 22 ASN : amide:sc= -0.867 K(o=-0.87,f=-2.1!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00679) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=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 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.113 -1.222 1.033 1.00 0.00 N ATOM 198 CA ASN A 16 -5.726 -2.603 1.300 1.00 0.00 C ATOM 199 C ASN A 16 -5.087 -3.237 0.068 1.00 0.00 C ATOM 200 O ASN A 16 -5.756 -3.919 -0.708 1.00 0.00 O ATOM 201 CB ASN A 16 -6.943 -3.421 1.736 1.00 0.00 C ATOM 202 CG ASN A 16 -8.223 -2.951 1.074 1.00 0.00 C ATOM 203 OD1 ASN A 16 -9.158 -2.512 1.744 1.00 0.00 O ATOM 204 ND2 ASN A 16 -8.271 -3.040 -0.250 1.00 0.00 N ATOM 0 HA ASN A 16 -4.992 -2.599 2.106 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.777 -4.471 1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.052 -3.356 2.819 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.106 -2.738 -0.751 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.473 -3.410 -0.766 1.00 0.00 H new ATOM 211 N ARG A 17 -3.790 -3.008 -0.103 1.00 0.00 N ATOM 212 CA ARG A 17 -3.061 -3.556 -1.241 1.00 0.00 C ATOM 213 C ARG A 17 -1.557 -3.364 -1.067 1.00 0.00 C ATOM 214 O ARG A 17 -1.113 -2.441 -0.382 1.00 0.00 O ATOM 215 CB ARG A 17 -3.524 -2.891 -2.539 1.00 0.00 C ATOM 216 CG ARG A 17 -4.747 -3.548 -3.157 1.00 0.00 C ATOM 217 CD ARG A 17 -4.868 -3.220 -4.637 1.00 0.00 C ATOM 218 NE ARG A 17 -5.615 -1.986 -4.864 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.380 -1.777 -5.930 1.00 0.00 C ATOM 220 NH1 ARG A 17 -6.497 -2.714 -6.861 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.029 -0.627 -6.067 1.00 0.00 N ATOM 0 H ARG A 17 -3.222 -2.447 0.532 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.270 -4.625 -1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.746 -1.842 -2.341 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.707 -2.913 -3.260 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.686 -4.628 -3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.644 -3.214 -2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.872 -3.126 -5.070 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.363 -4.043 -5.152 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.546 -1.245 -4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.999 -3.598 -6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.085 -2.550 -7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.940 0.097 -5.354 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.616 -0.467 -6.886 1.00 0.00 H new ATOM 235 N CYS A 18 -0.778 -4.242 -1.690 1.00 0.00 N ATOM 236 CA CYS A 18 0.676 -4.170 -1.604 1.00 0.00 C ATOM 237 C CYS A 18 1.240 -3.243 -2.677 1.00 0.00 C ATOM 238 O CYS A 18 0.869 -3.333 -3.847 1.00 0.00 O ATOM 239 CB CYS A 18 1.285 -5.566 -1.749 1.00 0.00 C ATOM 240 SG CYS A 18 3.079 -5.631 -1.438 1.00 0.00 S ATOM 0 H CYS A 18 -1.129 -5.012 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 18 0.938 -3.766 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.783 -6.243 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.088 -5.934 -2.756 1.00 0.00 H new ATOM 0 HG CYS A 18 3.369 -6.723 -0.795 1.00 0.00 H new ATOM 245 N PHE A 19 2.137 -2.353 -2.269 1.00 0.00 N ATOM 246 CA PHE A 19 2.752 -1.408 -3.194 1.00 0.00 C ATOM 247 C PHE A 19 3.914 -2.057 -3.941 1.00 0.00 C ATOM 248 O PHE A 19 4.827 -1.373 -4.405 1.00 0.00 O ATOM 249 CB PHE A 19 3.244 -0.170 -2.441 1.00 0.00 C ATOM 250 CG PHE A 19 3.650 0.959 -3.344 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.700 1.813 -3.880 1.00 0.00 C ATOM 252 CD2 PHE A 19 4.984 1.166 -3.659 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.071 2.853 -4.711 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.361 2.204 -4.489 1.00 0.00 C ATOM 255 CZ PHE A 19 4.403 3.048 -5.017 1.00 0.00 C ATOM 0 H PHE A 19 2.455 -2.266 -1.304 1.00 0.00 H new ATOM 0 HA PHE A 19 1.998 -1.107 -3.921 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.456 0.176 -1.772 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.093 -0.448 -1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.656 1.664 -3.645 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.737 0.508 -3.251 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.320 3.512 -5.120 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.404 2.356 -4.725 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.696 3.859 -5.668 1.00 0.00 H new ATOM 265 N SER A 20 3.872 -3.380 -4.053 1.00 0.00 N ATOM 266 CA SER A 20 4.923 -4.123 -4.740 1.00 0.00 C ATOM 267 C SER A 20 4.325 -5.163 -5.683 1.00 0.00 C ATOM 268 O SER A 20 4.840 -5.395 -6.777 1.00 0.00 O ATOM 269 CB SER A 20 5.841 -4.806 -3.725 1.00 0.00 C ATOM 270 OG SER A 20 6.931 -3.969 -3.379 1.00 0.00 O ATOM 0 H SER A 20 3.122 -3.960 -3.677 1.00 0.00 H new ATOM 0 HA SER A 20 5.507 -3.417 -5.330 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.274 -5.059 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.215 -5.742 -4.140 1.00 0.00 H new ATOM 0 HG SER A 20 7.768 -4.472 -3.461 1.00 0.00 H new ATOM 276 N CYS A 21 3.235 -5.788 -5.249 1.00 0.00 N ATOM 277 CA CYS A 21 2.566 -6.805 -6.052 1.00 0.00 C ATOM 278 C CYS A 21 1.089 -6.469 -6.234 1.00 0.00 C ATOM 279 O CYS A 21 0.406 -7.058 -7.071 1.00 0.00 O ATOM 280 CB CYS A 21 2.711 -8.179 -5.396 1.00 0.00 C ATOM 281 SG CYS A 21 2.310 -8.201 -3.619 1.00 0.00 S ATOM 0 H CYS A 21 2.796 -5.608 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 21 3.039 -6.827 -7.034 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.063 -8.887 -5.913 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.735 -8.528 -5.531 1.00 0.00 H new ATOM 0 HG CYS A 21 2.781 -7.129 -3.055 1.00 0.00 H new ATOM 286 N ASN A 22 0.603 -5.517 -5.444 1.00 0.00 N ATOM 287 CA ASN A 22 -0.794 -5.102 -5.517 1.00 0.00 C ATOM 288 C ASN A 22 -1.705 -6.146 -4.877 1.00 0.00 C ATOM 289 O ASN A 22 -2.887 -6.242 -5.211 1.00 0.00 O ATOM 290 CB ASN A 22 -1.204 -4.874 -6.973 1.00 0.00 C ATOM 291 CG ASN A 22 -2.246 -3.782 -7.115 1.00 0.00 C ATOM 292 OD1 ASN A 22 -2.128 -2.714 -6.515 1.00 0.00 O ATOM 293 ND2 ASN A 22 -3.274 -4.045 -7.913 1.00 0.00 N ATOM 0 H ASN A 22 1.155 -5.018 -4.746 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.900 -4.167 -4.967 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.323 -4.611 -7.559 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.596 -5.803 -7.387 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.006 -3.348 -8.048 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.332 -4.944 -8.391 1.00 0.00 H new ATOM 300 N LYS A 23 -1.149 -6.925 -3.956 1.00 0.00 N ATOM 301 CA LYS A 23 -1.910 -7.960 -3.268 1.00 0.00 C ATOM 302 C LYS A 23 -2.719 -7.367 -2.119 1.00 0.00 C ATOM 303 O LYS A 23 -2.163 -6.972 -1.094 1.00 0.00 O ATOM 304 CB LYS A 23 -0.971 -9.046 -2.738 1.00 0.00 C ATOM 305 CG LYS A 23 -1.481 -9.731 -1.482 1.00 0.00 C ATOM 306 CD LYS A 23 -0.810 -11.079 -1.271 1.00 0.00 C ATOM 307 CE LYS A 23 -0.678 -11.410 0.208 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.724 -12.878 0.453 1.00 0.00 N ATOM 0 H LYS A 23 -0.173 -6.859 -3.669 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.601 -8.404 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.821 -9.796 -3.515 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.003 -8.603 -2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.297 -9.093 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.560 -9.868 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.389 -11.857 -1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.177 -11.072 -1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.261 -11.007 0.588 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.481 -10.924 0.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.631 -13.063 1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.630 -13.258 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.057 -13.339 -0.055 1.00 0.00 H new ATOM 322 N LYS A 24 -4.035 -7.310 -2.295 1.00 0.00 N ATOM 323 CA LYS A 24 -4.921 -6.768 -1.272 1.00 0.00 C ATOM 324 C LYS A 24 -4.502 -7.239 0.116 1.00 0.00 C ATOM 325 O LYS A 24 -4.615 -8.420 0.443 1.00 0.00 O ATOM 326 CB LYS A 24 -6.368 -7.186 -1.549 1.00 0.00 C ATOM 327 CG LYS A 24 -6.626 -8.665 -1.325 1.00 0.00 C ATOM 328 CD LYS A 24 -7.949 -9.099 -1.935 1.00 0.00 C ATOM 329 CE LYS A 24 -8.418 -10.428 -1.363 1.00 0.00 C ATOM 330 NZ LYS A 24 -7.490 -11.539 -1.712 1.00 0.00 N ATOM 0 H LYS A 24 -4.511 -7.633 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.850 -5.681 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.034 -6.608 -0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.620 -6.934 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.815 -9.247 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.630 -8.877 -0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.704 -8.335 -1.749 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.841 -9.185 -3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.499 -10.349 -0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.415 -10.655 -1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.870 -12.436 -1.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.393 -11.598 -2.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.558 -11.360 -1.286 1.00 0.00 H new ATOM 344 N VAL A 25 -4.018 -6.306 0.931 1.00 0.00 N ATOM 345 CA VAL A 25 -3.584 -6.626 2.286 1.00 0.00 C ATOM 346 C VAL A 25 -4.682 -6.327 3.300 1.00 0.00 C ATOM 347 O VAL A 25 -4.413 -6.135 4.485 1.00 0.00 O ATOM 348 CB VAL A 25 -2.318 -5.837 2.670 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.120 -6.325 1.869 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.536 -4.346 2.463 1.00 0.00 C ATOM 0 H VAL A 25 -3.917 -5.323 0.676 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.359 -7.692 2.303 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.112 -6.008 3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.235 -5.756 2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.952 -7.383 2.073 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.313 -6.187 0.805 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.631 -3.804 2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.768 -4.154 1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.365 -4.010 3.086 1.00 0.00 H new ATOM 360 N GLY A 26 -5.924 -6.290 2.825 1.00 0.00 N ATOM 361 CA GLY A 26 -7.046 -6.015 3.704 1.00 0.00 C ATOM 362 C GLY A 26 -6.699 -5.017 4.791 1.00 0.00 C ATOM 363 O GLY A 26 -5.954 -4.066 4.557 1.00 0.00 O ATOM 0 H GLY A 26 -6.173 -6.445 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.879 -5.632 3.115 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.381 -6.945 4.163 1.00 0.00 H new ATOM 367 N VAL A 27 -7.243 -5.234 5.985 1.00 0.00 N ATOM 368 CA VAL A 27 -6.987 -4.346 7.113 1.00 0.00 C ATOM 369 C VAL A 27 -5.832 -4.859 7.966 1.00 0.00 C ATOM 370 O VAL A 27 -5.766 -4.590 9.165 1.00 0.00 O ATOM 371 CB VAL A 27 -8.237 -4.192 8.000 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.387 -3.593 7.204 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.634 -5.533 8.599 1.00 0.00 C ATOM 0 H VAL A 27 -7.863 -6.016 6.196 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.723 -3.374 6.697 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.999 -3.511 8.817 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.261 -3.492 7.847 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.097 -2.612 6.829 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.628 -4.246 6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.519 -5.405 9.223 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.854 -6.239 7.798 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.814 -5.917 9.206 1.00 0.00 H new ATOM 383 N MET A 28 -4.924 -5.599 7.339 1.00 0.00 N ATOM 384 CA MET A 28 -3.770 -6.149 8.040 1.00 0.00 C ATOM 385 C MET A 28 -2.494 -5.948 7.229 1.00 0.00 C ATOM 386 O MET A 28 -1.623 -6.816 7.199 1.00 0.00 O ATOM 387 CB MET A 28 -3.980 -7.638 8.323 1.00 0.00 C ATOM 388 CG MET A 28 -5.203 -7.928 9.177 1.00 0.00 C ATOM 389 SD MET A 28 -5.546 -9.692 9.322 1.00 0.00 S ATOM 390 CE MET A 28 -7.087 -9.812 8.416 1.00 0.00 C ATOM 0 H MET A 28 -4.965 -5.832 6.347 1.00 0.00 H new ATOM 0 HA MET A 28 -3.665 -5.618 8.986 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.074 -8.170 7.376 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.096 -8.032 8.824 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.055 -7.508 10.172 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.070 -7.428 8.745 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.429 -10.847 8.416 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.838 -9.181 8.891 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.932 -9.481 7.389 1.00 0.00 H new ATOM 400 N GLY A 29 -2.392 -4.797 6.570 1.00 0.00 N ATOM 401 CA GLY A 29 -1.219 -4.504 5.767 1.00 0.00 C ATOM 402 C GLY A 29 -0.118 -3.839 6.570 1.00 0.00 C ATOM 403 O GLY A 29 -0.341 -3.399 7.698 1.00 0.00 O ATOM 0 H GLY A 29 -3.100 -4.063 6.578 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.840 -5.429 5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.503 -3.855 4.938 1.00 0.00 H new ATOM 407 N PHE A 30 1.074 -3.766 5.988 1.00 0.00 N ATOM 408 CA PHE A 30 2.215 -3.153 6.657 1.00 0.00 C ATOM 409 C PHE A 30 2.576 -1.820 6.007 1.00 0.00 C ATOM 410 O PHE A 30 3.264 -1.781 4.986 1.00 0.00 O ATOM 411 CB PHE A 30 3.421 -4.094 6.622 1.00 0.00 C ATOM 412 CG PHE A 30 3.389 -5.150 7.689 1.00 0.00 C ATOM 413 CD1 PHE A 30 3.888 -4.889 8.955 1.00 0.00 C ATOM 414 CD2 PHE A 30 2.860 -6.403 7.426 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.861 -5.860 9.939 1.00 0.00 C ATOM 416 CE2 PHE A 30 2.830 -7.378 8.406 1.00 0.00 C ATOM 417 CZ PHE A 30 3.330 -7.105 9.664 1.00 0.00 C ATOM 0 H PHE A 30 1.275 -4.124 5.054 1.00 0.00 H new ATOM 0 HA PHE A 30 1.938 -2.968 7.695 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.467 -4.577 5.646 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.333 -3.507 6.730 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.303 -3.916 9.176 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.466 -6.621 6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.255 -5.645 10.921 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.416 -8.351 8.188 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.306 -7.864 10.432 1.00 0.00 H new ATOM 427 N LYS A 31 2.105 -0.731 6.604 1.00 0.00 N ATOM 428 CA LYS A 31 2.377 0.605 6.084 1.00 0.00 C ATOM 429 C LYS A 31 3.767 1.077 6.498 1.00 0.00 C ATOM 430 O LYS A 31 4.078 1.159 7.687 1.00 0.00 O ATOM 431 CB LYS A 31 1.321 1.593 6.584 1.00 0.00 C ATOM 432 CG LYS A 31 1.659 3.044 6.290 1.00 0.00 C ATOM 433 CD LYS A 31 0.417 3.919 6.299 1.00 0.00 C ATOM 434 CE LYS A 31 0.547 5.081 5.326 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.761 5.751 5.085 1.00 0.00 N ATOM 0 H LYS A 31 1.533 -0.746 7.448 1.00 0.00 H new ATOM 0 HA LYS A 31 2.337 0.560 4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.363 1.351 6.124 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.199 1.468 7.660 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.369 3.411 7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.148 3.115 5.318 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.454 3.319 6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.248 4.303 7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.260 5.806 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.950 4.719 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.630 6.537 4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.434 5.066 4.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.133 6.119 5.984 1.00 0.00 H new ATOM 449 N CYS A 32 4.600 1.387 5.511 1.00 0.00 N ATOM 450 CA CYS A 32 5.957 1.852 5.771 1.00 0.00 C ATOM 451 C CYS A 32 5.971 3.350 6.065 1.00 0.00 C ATOM 452 O CYS A 32 5.008 4.060 5.777 1.00 0.00 O ATOM 453 CB CYS A 32 6.862 1.547 4.576 1.00 0.00 C ATOM 454 SG CYS A 32 8.621 1.925 4.860 1.00 0.00 S ATOM 0 H CYS A 32 4.359 1.325 4.522 1.00 0.00 H new ATOM 0 HA CYS A 32 6.334 1.323 6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.765 0.492 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.513 2.117 3.715 1.00 0.00 H new ATOM 0 HG CYS A 32 9.018 2.814 3.999 1.00 0.00 H new ATOM 459 N LYS A 33 7.071 3.823 6.641 1.00 0.00 N ATOM 460 CA LYS A 33 7.214 5.236 6.973 1.00 0.00 C ATOM 461 C LYS A 33 6.993 6.109 5.743 1.00 0.00 C ATOM 462 O LYS A 33 6.469 7.219 5.842 1.00 0.00 O ATOM 463 CB LYS A 33 8.602 5.505 7.560 1.00 0.00 C ATOM 464 CG LYS A 33 8.924 4.653 8.776 1.00 0.00 C ATOM 465 CD LYS A 33 8.154 5.116 10.001 1.00 0.00 C ATOM 466 CE LYS A 33 8.697 6.432 10.536 1.00 0.00 C ATOM 467 NZ LYS A 33 8.103 6.781 11.856 1.00 0.00 N ATOM 0 H LYS A 33 7.877 3.248 6.888 1.00 0.00 H new ATOM 0 HA LYS A 33 6.457 5.487 7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.353 5.325 6.791 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.673 6.557 7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.682 3.611 8.566 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.994 4.697 8.979 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.100 5.232 9.747 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.213 4.354 10.778 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.781 6.366 10.632 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.488 7.228 9.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.498 7.684 12.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.071 6.869 11.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.324 6.034 12.545 1.00 0.00 H new ATOM 481 N CYS A 34 7.395 5.601 4.582 1.00 0.00 N ATOM 482 CA CYS A 34 7.240 6.334 3.332 1.00 0.00 C ATOM 483 C CYS A 34 5.772 6.664 3.072 1.00 0.00 C ATOM 484 O CYS A 34 5.455 7.626 2.375 1.00 0.00 O ATOM 485 CB CYS A 34 7.804 5.520 2.166 1.00 0.00 C ATOM 486 SG CYS A 34 6.990 3.909 1.920 1.00 0.00 S ATOM 0 H CYS A 34 7.831 4.684 4.482 1.00 0.00 H new ATOM 0 HA CYS A 34 7.795 7.268 3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.712 6.105 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.868 5.355 2.333 1.00 0.00 H new ATOM 0 HG CYS A 34 7.535 3.297 0.911 1.00 0.00 H new ATOM 491 N GLY A 35 4.881 5.857 3.641 1.00 0.00 N ATOM 492 CA GLY A 35 3.458 6.079 3.460 1.00 0.00 C ATOM 493 C GLY A 35 2.855 5.158 2.418 1.00 0.00 C ATOM 494 O GLY A 35 1.917 5.534 1.716 1.00 0.00 O ATOM 0 H GLY A 35 5.119 5.054 4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.947 5.931 4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.290 7.115 3.166 1.00 0.00 H new ATOM 498 N SER A 36 3.397 3.948 2.316 1.00 0.00 N ATOM 499 CA SER A 36 2.910 2.972 1.348 1.00 0.00 C ATOM 500 C SER A 36 2.482 1.684 2.044 1.00 0.00 C ATOM 501 O SER A 36 3.038 1.306 3.075 1.00 0.00 O ATOM 502 CB SER A 36 3.992 2.669 0.309 1.00 0.00 C ATOM 503 OG SER A 36 4.480 3.861 -0.281 1.00 0.00 O ATOM 0 H SER A 36 4.173 3.621 2.891 1.00 0.00 H new ATOM 0 HA SER A 36 2.042 3.398 0.844 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.814 2.130 0.781 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.586 2.017 -0.464 1.00 0.00 H new ATOM 0 HG SER A 36 5.287 4.153 0.192 1.00 0.00 H new ATOM 509 N THR A 37 1.487 1.012 1.472 1.00 0.00 N ATOM 510 CA THR A 37 0.982 -0.233 2.036 1.00 0.00 C ATOM 511 C THR A 37 1.648 -1.441 1.388 1.00 0.00 C ATOM 512 O THR A 37 1.890 -1.456 0.181 1.00 0.00 O ATOM 513 CB THR A 37 -0.545 -0.349 1.864 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.189 0.804 2.416 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.072 -1.605 2.542 1.00 0.00 C ATOM 0 H THR A 37 1.015 1.310 0.618 1.00 0.00 H new ATOM 0 HA THR A 37 1.221 -0.218 3.099 1.00 0.00 H new ATOM 0 HB THR A 37 -0.765 -0.411 0.798 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.159 0.723 2.301 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.152 -1.665 2.407 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.601 -2.483 2.099 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.841 -1.568 3.607 1.00 0.00 H new ATOM 523 N PHE A 38 1.944 -2.453 2.197 1.00 0.00 N ATOM 524 CA PHE A 38 2.583 -3.666 1.702 1.00 0.00 C ATOM 525 C PHE A 38 1.989 -4.905 2.366 1.00 0.00 C ATOM 526 O PHE A 38 1.285 -4.806 3.372 1.00 0.00 O ATOM 527 CB PHE A 38 4.091 -3.613 1.954 1.00 0.00 C ATOM 528 CG PHE A 38 4.741 -2.359 1.443 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.175 -2.273 0.130 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.917 -1.265 2.275 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.772 -1.120 -0.344 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.513 -0.110 1.807 1.00 0.00 C ATOM 533 CZ PHE A 38 5.943 -0.037 0.496 1.00 0.00 C ATOM 0 H PHE A 38 1.751 -2.457 3.199 1.00 0.00 H new ATOM 0 HA PHE A 38 2.402 -3.729 0.629 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.275 -3.698 3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.561 -4.475 1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.045 -3.117 -0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.584 -1.316 3.301 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.104 -1.066 -1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.643 0.736 2.466 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.411 0.864 0.129 1.00 0.00 H new ATOM 543 N CYS A 39 2.276 -6.070 1.796 1.00 0.00 N ATOM 544 CA CYS A 39 1.770 -7.329 2.330 1.00 0.00 C ATOM 545 C CYS A 39 2.829 -8.022 3.183 1.00 0.00 C ATOM 546 O CYS A 39 2.944 -9.247 3.173 1.00 0.00 O ATOM 547 CB CYS A 39 1.332 -8.251 1.191 1.00 0.00 C ATOM 548 SG CYS A 39 2.713 -9.014 0.279 1.00 0.00 S ATOM 0 H CYS A 39 2.857 -6.169 0.963 1.00 0.00 H new ATOM 0 HA CYS A 39 0.909 -7.108 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.700 -9.040 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.720 -7.682 0.492 1.00 0.00 H new ATOM 0 HG CYS A 39 3.469 -9.672 1.107 1.00 0.00 H new ATOM 553 N GLY A 40 3.600 -7.229 3.920 1.00 0.00 N ATOM 554 CA GLY A 40 4.639 -7.784 4.768 1.00 0.00 C ATOM 555 C GLY A 40 5.875 -8.181 3.986 1.00 0.00 C ATOM 556 O GLY A 40 6.994 -7.835 4.364 1.00 0.00 O ATOM 0 H GLY A 40 3.524 -6.212 3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.913 -7.052 5.528 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.249 -8.656 5.292 1.00 0.00 H new ATOM 560 N SER A 41 5.673 -8.910 2.893 1.00 0.00 N ATOM 561 CA SER A 41 6.782 -9.359 2.059 1.00 0.00 C ATOM 562 C SER A 41 7.451 -8.178 1.363 1.00 0.00 C ATOM 563 O SER A 41 8.595 -8.303 0.929 1.00 0.00 O ATOM 564 CB SER A 41 6.288 -10.366 1.018 1.00 0.00 C ATOM 565 OG SER A 41 5.845 -11.562 1.636 1.00 0.00 O ATOM 0 H SER A 41 4.753 -9.202 2.564 1.00 0.00 H new ATOM 0 HA SER A 41 7.517 -9.842 2.703 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.474 -9.928 0.441 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.091 -10.591 0.316 1.00 0.00 H new ATOM 0 HG SER A 41 5.533 -12.188 0.950 1.00 0.00 H new ATOM 571 N HIS A 42 6.731 -7.070 1.272 1.00 0.00 N ATOM 572 CA HIS A 42 7.265 -5.881 0.630 1.00 0.00 C ATOM 573 C HIS A 42 7.178 -4.694 1.592 1.00 0.00 C ATOM 574 O HIS A 42 7.136 -3.531 1.191 1.00 0.00 O ATOM 575 CB HIS A 42 6.558 -5.618 -0.701 1.00 0.00 C ATOM 576 CG HIS A 42 6.484 -6.825 -1.606 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.322 -7.205 -2.254 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.439 -7.730 -1.964 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.577 -8.293 -2.967 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.890 -8.617 -2.785 1.00 0.00 N ATOM 0 H HIS A 42 5.782 -6.970 1.632 1.00 0.00 H new ATOM 0 HA HIS A 42 8.318 -6.034 0.392 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.547 -5.265 -0.500 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.078 -4.815 -1.224 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.422 -6.729 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.468 -7.726 -1.635 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.870 -8.829 -3.583 1.00 0.00 H new ATOM 588 N ARG A 43 7.153 -5.017 2.881 1.00 0.00 N ATOM 589 CA ARG A 43 7.070 -4.000 3.922 1.00 0.00 C ATOM 590 C ARG A 43 8.424 -3.332 4.138 1.00 0.00 C ATOM 591 O ARG A 43 8.516 -2.281 4.774 1.00 0.00 O ATOM 592 CB ARG A 43 6.580 -4.619 5.232 1.00 0.00 C ATOM 593 CG ARG A 43 7.646 -5.418 5.964 1.00 0.00 C ATOM 594 CD ARG A 43 7.068 -6.146 7.168 1.00 0.00 C ATOM 595 NE ARG A 43 8.070 -6.366 8.207 1.00 0.00 N ATOM 596 CZ ARG A 43 8.474 -5.423 9.051 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.963 -4.202 8.979 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.390 -5.701 9.970 1.00 0.00 N ATOM 0 H ARG A 43 7.189 -5.975 3.229 1.00 0.00 H new ATOM 0 HA ARG A 43 6.357 -3.242 3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.219 -3.825 5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.731 -5.269 5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.094 -6.140 5.281 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.443 -4.750 6.290 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.241 -5.567 7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.659 -7.105 6.850 1.00 0.00 H new ATOM 0 HE ARG A 43 8.483 -7.295 8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.258 -3.985 8.275 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.275 -3.480 9.628 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.785 -6.640 10.029 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.699 -4.976 10.617 1.00 0.00 H new ATOM 612 N TYR A 44 9.474 -3.948 3.605 1.00 0.00 N ATOM 613 CA TYR A 44 10.824 -3.415 3.742 1.00 0.00 C ATOM 614 C TYR A 44 11.037 -2.225 2.811 1.00 0.00 C ATOM 615 O TYR A 44 10.504 -2.168 1.703 1.00 0.00 O ATOM 616 CB TYR A 44 11.857 -4.502 3.443 1.00 0.00 C ATOM 617 CG TYR A 44 11.665 -5.761 4.258 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.837 -6.783 3.810 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.311 -5.928 5.477 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.658 -7.934 4.552 1.00 0.00 C ATOM 621 CE2 TYR A 44 12.139 -7.077 6.225 1.00 0.00 C ATOM 622 CZ TYR A 44 11.312 -8.077 5.758 1.00 0.00 C ATOM 623 OH TYR A 44 11.136 -9.222 6.501 1.00 0.00 O ATOM 0 H TYR A 44 9.416 -4.817 3.074 1.00 0.00 H new ATOM 0 HA TYR A 44 10.951 -3.076 4.770 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.810 -4.754 2.384 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.854 -4.105 3.632 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.325 -6.675 2.865 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.959 -5.146 5.846 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.009 -8.718 4.190 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.649 -7.191 7.170 1.00 0.00 H new ATOM 0 HH TYR A 44 11.668 -9.164 7.322 1.00 0.00 H new ATOM 633 N PRO A 45 11.835 -1.250 3.271 1.00 0.00 N ATOM 634 CA PRO A 45 12.139 -0.044 2.496 1.00 0.00 C ATOM 635 C PRO A 45 13.027 -0.337 1.292 1.00 0.00 C ATOM 636 O PRO A 45 13.044 0.422 0.323 1.00 0.00 O ATOM 637 CB PRO A 45 12.877 0.846 3.500 1.00 0.00 C ATOM 638 CG PRO A 45 13.469 -0.103 4.484 1.00 0.00 C ATOM 639 CD PRO A 45 12.504 -1.252 4.584 1.00 0.00 C ATOM 0 HA PRO A 45 11.240 0.411 2.082 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.648 1.440 3.010 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.196 1.545 3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.450 -0.445 4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.607 0.376 5.453 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.019 -2.194 4.771 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.793 -1.110 5.398 1.00 0.00 H new ATOM 647 N GLU A 46 13.763 -1.442 1.359 1.00 0.00 N ATOM 648 CA GLU A 46 14.653 -1.834 0.273 1.00 0.00 C ATOM 649 C GLU A 46 13.870 -2.481 -0.866 1.00 0.00 C ATOM 650 O GLU A 46 14.320 -2.503 -2.011 1.00 0.00 O ATOM 651 CB GLU A 46 15.723 -2.800 0.784 1.00 0.00 C ATOM 652 CG GLU A 46 15.155 -4.063 1.411 1.00 0.00 C ATOM 653 CD GLU A 46 16.190 -4.839 2.201 1.00 0.00 C ATOM 654 OE1 GLU A 46 16.704 -4.294 3.201 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.486 -5.991 1.820 1.00 0.00 O ATOM 0 H GLU A 46 13.760 -2.081 2.154 1.00 0.00 H new ATOM 0 HA GLU A 46 15.138 -0.935 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.375 -3.077 -0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.342 -2.287 1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.327 -3.797 2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.748 -4.702 0.627 1.00 0.00 H new ATOM 662 N LYS A 47 12.694 -3.010 -0.542 1.00 0.00 N ATOM 663 CA LYS A 47 11.846 -3.658 -1.535 1.00 0.00 C ATOM 664 C LYS A 47 10.790 -2.692 -2.062 1.00 0.00 C ATOM 665 O LYS A 47 9.768 -3.141 -2.578 1.00 0.00 O ATOM 666 CB LYS A 47 11.170 -4.891 -0.932 1.00 0.00 C ATOM 667 CG LYS A 47 12.148 -5.902 -0.360 1.00 0.00 C ATOM 668 CD LYS A 47 12.882 -6.651 -1.460 1.00 0.00 C ATOM 669 CE LYS A 47 14.229 -7.168 -0.978 1.00 0.00 C ATOM 670 NZ LYS A 47 15.217 -7.261 -2.088 1.00 0.00 N ATOM 0 H LYS A 47 12.307 -3.002 0.402 1.00 0.00 H new ATOM 0 HA LYS A 47 12.477 -3.969 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.488 -4.572 -0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.566 -5.376 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.869 -5.391 0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.612 -6.612 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.272 -7.487 -1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.029 -5.992 -2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.615 -6.507 -0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.100 -8.150 -0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 16.122 -7.617 -1.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.860 -7.912 -2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.360 -6.319 -2.505 1.00 0.00 H new