USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 191 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 15 CYS SG : rot -151:sc= -0.786 USER MOD Set 1.2: A 18 CYS SG : rot -130:sc= -0.894 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.1! K(o=-8.2!,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.37! K(o=-8.2!,f=-11) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.0353 (180deg=-0.321) USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000222 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.268 USER MOD Single : A 25 SER OG : rot 180:sc= -0.189 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 74:sc= 0.411 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.729 -3.586 -4.906 1.00 0.00 N ATOM 154 CA PHE A 13 -4.450 -2.172 -4.687 1.00 0.00 C ATOM 155 C PHE A 13 -3.178 -1.749 -5.417 1.00 0.00 C ATOM 156 O PHE A 13 -2.081 -2.205 -5.091 1.00 0.00 O ATOM 157 CB PHE A 13 -4.313 -1.884 -3.191 1.00 0.00 C ATOM 158 CG PHE A 13 -5.448 -2.425 -2.369 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.666 -1.768 -2.329 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.295 -3.592 -1.637 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.713 -2.263 -1.574 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.338 -4.092 -0.881 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.548 -3.427 -0.849 1.00 0.00 C ATOM 0 HA PHE A 13 -5.285 -1.596 -5.086 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.378 -2.313 -2.831 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.248 -0.806 -3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.800 -0.858 -2.895 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.351 -4.116 -1.658 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.658 -1.741 -1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.207 -5.003 -0.315 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.364 -3.816 -0.258 1.00 0.00 H new ATOM 173 N LYS A 14 -3.333 -0.876 -6.406 1.00 0.00 N ATOM 174 CA LYS A 14 -2.199 -0.389 -7.182 1.00 0.00 C ATOM 175 C LYS A 14 -1.776 1.000 -6.717 1.00 0.00 C ATOM 176 O LYS A 14 -2.596 1.780 -6.231 1.00 0.00 O ATOM 177 CB LYS A 14 -2.551 -0.355 -8.671 1.00 0.00 C ATOM 178 CG LYS A 14 -1.337 -0.329 -9.583 1.00 0.00 C ATOM 179 CD LYS A 14 -1.725 -0.557 -11.035 1.00 0.00 C ATOM 180 CE LYS A 14 -0.693 0.029 -11.986 1.00 0.00 C ATOM 181 NZ LYS A 14 -1.149 -0.029 -13.403 1.00 0.00 N ATOM 0 H LYS A 14 -4.234 -0.491 -6.689 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.365 -1.073 -7.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.157 -1.228 -8.912 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.164 0.524 -8.871 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.830 0.631 -9.487 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.629 -1.096 -9.270 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.828 -1.626 -11.222 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.698 -0.105 -11.228 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.492 1.064 -11.711 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.246 -0.516 -11.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.418 0.380 -14.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.316 -1.019 -13.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.031 0.512 -13.506 1.00 0.00 H new ATOM 195 N CYS A 15 -0.491 1.305 -6.868 1.00 0.00 N ATOM 196 CA CYS A 15 0.041 2.600 -6.464 1.00 0.00 C ATOM 197 C CYS A 15 -0.026 3.599 -7.616 1.00 0.00 C ATOM 198 O CYS A 15 -0.461 3.263 -8.717 1.00 0.00 O ATOM 199 CB CYS A 15 1.486 2.454 -5.984 1.00 0.00 C ATOM 200 SG CYS A 15 1.988 3.694 -4.747 1.00 0.00 S ATOM 0 H CYS A 15 0.201 0.671 -7.268 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.571 2.976 -5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.618 1.459 -5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.152 2.524 -6.844 1.00 0.00 H new ATOM 0 HG CYS A 15 3.266 3.911 -4.844 1.00 0.00 H new ATOM 205 N ASN A 16 0.409 4.827 -7.354 1.00 0.00 N ATOM 206 CA ASN A 16 0.398 5.875 -8.368 1.00 0.00 C ATOM 207 C ASN A 16 1.816 6.202 -8.827 1.00 0.00 C ATOM 208 O ASN A 16 2.163 6.008 -9.992 1.00 0.00 O ATOM 209 CB ASN A 16 -0.276 7.135 -7.822 1.00 0.00 C ATOM 210 CG ASN A 16 -0.963 7.940 -8.909 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.095 7.646 -9.293 1.00 0.00 O ATOM 212 ND2 ASN A 16 -0.279 8.962 -9.410 1.00 0.00 N ATOM 0 H ASN A 16 0.774 5.121 -6.448 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.168 5.511 -9.225 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.008 6.853 -7.065 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.470 7.758 -7.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.690 9.540 -10.143 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.657 9.169 -9.061 1.00 0.00 H new ATOM 219 N LYS A 17 2.632 6.698 -7.903 1.00 0.00 N ATOM 220 CA LYS A 17 4.013 7.050 -8.210 1.00 0.00 C ATOM 221 C LYS A 17 4.734 5.887 -8.884 1.00 0.00 C ATOM 222 O LYS A 17 5.106 5.969 -10.055 1.00 0.00 O ATOM 223 CB LYS A 17 4.754 7.453 -6.934 1.00 0.00 C ATOM 224 CG LYS A 17 5.856 8.471 -7.166 1.00 0.00 C ATOM 225 CD LYS A 17 7.186 7.797 -7.459 1.00 0.00 C ATOM 226 CE LYS A 17 8.126 8.723 -8.215 1.00 0.00 C ATOM 227 NZ LYS A 17 8.541 9.889 -7.387 1.00 0.00 N ATOM 0 H LYS A 17 2.360 6.865 -6.934 1.00 0.00 H new ATOM 0 HA LYS A 17 4.002 7.895 -8.898 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.037 7.862 -6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.185 6.562 -6.477 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.584 9.119 -7.999 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.956 9.107 -6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.652 7.488 -6.523 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.016 6.893 -8.044 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.010 8.167 -8.528 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.635 9.078 -9.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.181 10.496 -7.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.700 10.434 -7.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.032 9.552 -6.534 1.00 0.00 H new ATOM 241 N CYS A 18 4.927 4.805 -8.139 1.00 0.00 N ATOM 242 CA CYS A 18 5.602 3.624 -8.664 1.00 0.00 C ATOM 243 C CYS A 18 4.668 2.816 -9.560 1.00 0.00 C ATOM 244 O CYS A 18 5.090 2.266 -10.577 1.00 0.00 O ATOM 245 CB CYS A 18 6.109 2.748 -7.516 1.00 0.00 C ATOM 246 SG CYS A 18 4.792 2.089 -6.445 1.00 0.00 S ATOM 0 H CYS A 18 4.625 4.721 -7.168 1.00 0.00 H new ATOM 0 HA CYS A 18 6.451 3.957 -9.261 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.675 1.915 -7.932 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.800 3.330 -6.907 1.00 0.00 H new ATOM 0 HG CYS A 18 5.088 2.321 -5.201 1.00 0.00 H new ATOM 251 N GLU A 19 3.397 2.751 -9.174 1.00 0.00 N ATOM 252 CA GLU A 19 2.404 2.010 -9.943 1.00 0.00 C ATOM 253 C GLU A 19 2.577 0.506 -9.749 1.00 0.00 C ATOM 254 O GLU A 19 2.527 -0.265 -10.707 1.00 0.00 O ATOM 255 CB GLU A 19 2.512 2.359 -11.429 1.00 0.00 C ATOM 256 CG GLU A 19 2.704 3.843 -11.693 1.00 0.00 C ATOM 257 CD GLU A 19 3.006 4.143 -13.148 1.00 0.00 C ATOM 258 OE1 GLU A 19 4.197 4.117 -13.525 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.052 4.403 -13.911 1.00 0.00 O ATOM 0 H GLU A 19 3.032 3.202 -8.335 1.00 0.00 H new ATOM 0 HA GLU A 19 1.416 2.295 -9.581 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.348 1.810 -11.863 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.610 2.021 -11.939 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.804 4.381 -11.394 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.519 4.216 -11.072 1.00 0.00 H new ATOM 266 N LYS A 20 2.780 0.096 -8.502 1.00 0.00 N ATOM 267 CA LYS A 20 2.960 -1.314 -8.179 1.00 0.00 C ATOM 268 C LYS A 20 1.706 -1.887 -7.526 1.00 0.00 C ATOM 269 O LYS A 20 1.070 -1.233 -6.699 1.00 0.00 O ATOM 270 CB LYS A 20 4.161 -1.497 -7.249 1.00 0.00 C ATOM 271 CG LYS A 20 5.488 -1.597 -7.982 1.00 0.00 C ATOM 272 CD LYS A 20 6.602 -2.059 -7.057 1.00 0.00 C ATOM 273 CE LYS A 20 6.703 -3.577 -7.022 1.00 0.00 C ATOM 274 NZ LYS A 20 7.197 -4.130 -8.313 1.00 0.00 N ATOM 0 H LYS A 20 2.824 0.721 -7.697 1.00 0.00 H new ATOM 0 HA LYS A 20 3.143 -1.853 -9.109 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.202 -0.659 -6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.015 -2.399 -6.654 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.393 -2.294 -8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.745 -0.626 -8.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.551 -1.638 -7.389 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.421 -1.682 -6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.374 -3.878 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.725 -4.001 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.617 -5.067 -8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.404 -4.217 -8.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.916 -3.493 -8.711 1.00 0.00 H new ATOM 288 N THR A 21 1.356 -3.114 -7.901 1.00 0.00 N ATOM 289 CA THR A 21 0.179 -3.774 -7.352 1.00 0.00 C ATOM 290 C THR A 21 0.505 -4.476 -6.039 1.00 0.00 C ATOM 291 O THR A 21 1.581 -5.055 -5.883 1.00 0.00 O ATOM 292 CB THR A 21 -0.400 -4.803 -8.341 1.00 0.00 C ATOM 293 OG1 THR A 21 0.631 -5.692 -8.784 1.00 0.00 O ATOM 294 CG2 THR A 21 -1.027 -4.108 -9.540 1.00 0.00 C ATOM 0 H THR A 21 1.872 -3.670 -8.583 1.00 0.00 H new ATOM 0 HA THR A 21 -0.564 -2.997 -7.171 1.00 0.00 H new ATOM 0 HB THR A 21 -1.173 -5.373 -7.826 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.254 -6.344 -9.411 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.429 -4.855 -10.224 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.832 -3.455 -9.202 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.270 -3.515 -10.054 1.00 0.00 H new ATOM 302 N PHE A 22 -0.430 -4.423 -5.096 1.00 0.00 N ATOM 303 CA PHE A 22 -0.242 -5.054 -3.795 1.00 0.00 C ATOM 304 C PHE A 22 -1.349 -6.066 -3.516 1.00 0.00 C ATOM 305 O PHE A 22 -2.247 -6.261 -4.335 1.00 0.00 O ATOM 306 CB PHE A 22 -0.212 -3.996 -2.691 1.00 0.00 C ATOM 307 CG PHE A 22 0.929 -3.027 -2.820 1.00 0.00 C ATOM 308 CD1 PHE A 22 0.905 -2.032 -3.784 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.025 -3.110 -1.976 1.00 0.00 C ATOM 310 CE1 PHE A 22 1.953 -1.140 -3.905 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.076 -2.221 -2.092 1.00 0.00 C ATOM 312 CZ PHE A 22 3.040 -1.234 -3.057 1.00 0.00 C ATOM 0 H PHE A 22 -1.326 -3.949 -5.209 1.00 0.00 H new ATOM 0 HA PHE A 22 0.712 -5.581 -3.809 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.151 -3.443 -2.703 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.148 -4.494 -1.723 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.057 -1.953 -4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.058 -3.879 -1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.923 -0.370 -4.662 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.925 -2.298 -1.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.860 -0.537 -3.149 1.00 0.00 H new ATOM 322 N SER A 23 -1.278 -6.706 -2.354 1.00 0.00 N ATOM 323 CA SER A 23 -2.271 -7.702 -1.967 1.00 0.00 C ATOM 324 C SER A 23 -3.304 -7.099 -1.020 1.00 0.00 C ATOM 325 O SER A 23 -4.507 -7.157 -1.277 1.00 0.00 O ATOM 326 CB SER A 23 -1.591 -8.900 -1.303 1.00 0.00 C ATOM 327 OG SER A 23 -0.659 -9.509 -2.180 1.00 0.00 O ATOM 0 H SER A 23 -0.543 -6.553 -1.663 1.00 0.00 H new ATOM 0 HA SER A 23 -2.783 -8.038 -2.869 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.082 -8.576 -0.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.344 -9.629 -1.004 1.00 0.00 H new ATOM 0 HG SER A 23 -0.237 -10.271 -1.731 1.00 0.00 H new ATOM 333 N CYS A 24 -2.825 -6.520 0.076 1.00 0.00 N ATOM 334 CA CYS A 24 -3.706 -5.907 1.064 1.00 0.00 C ATOM 335 C CYS A 24 -3.665 -4.386 0.958 1.00 0.00 C ATOM 336 O CYS A 24 -2.694 -3.813 0.464 1.00 0.00 O ATOM 337 CB CYS A 24 -3.306 -6.342 2.474 1.00 0.00 C ATOM 338 SG CYS A 24 -4.480 -5.850 3.759 1.00 0.00 S ATOM 0 H CYS A 24 -1.832 -6.462 0.303 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.724 -6.241 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.198 -7.427 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.329 -5.921 2.709 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.056 -6.265 4.916 1.00 0.00 H new ATOM 344 N SER A 25 -4.728 -3.737 1.422 1.00 0.00 N ATOM 345 CA SER A 25 -4.817 -2.282 1.375 1.00 0.00 C ATOM 346 C SER A 25 -3.783 -1.644 2.297 1.00 0.00 C ATOM 347 O SER A 25 -3.056 -0.733 1.899 1.00 0.00 O ATOM 348 CB SER A 25 -6.222 -1.822 1.770 1.00 0.00 C ATOM 349 OG SER A 25 -6.461 -2.043 3.149 1.00 0.00 O ATOM 0 H SER A 25 -5.540 -4.196 1.835 1.00 0.00 H new ATOM 0 HA SER A 25 -4.612 -1.964 0.353 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.339 -0.762 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.964 -2.359 1.178 1.00 0.00 H new ATOM 0 HG SER A 25 -7.364 -1.739 3.377 1.00 0.00 H new ATOM 355 N LYS A 26 -3.722 -2.130 3.532 1.00 0.00 N ATOM 356 CA LYS A 26 -2.776 -1.610 4.513 1.00 0.00 C ATOM 357 C LYS A 26 -1.362 -1.580 3.943 1.00 0.00 C ATOM 358 O LYS A 26 -0.699 -0.543 3.954 1.00 0.00 O ATOM 359 CB LYS A 26 -2.808 -2.462 5.784 1.00 0.00 C ATOM 360 CG LYS A 26 -1.839 -1.993 6.855 1.00 0.00 C ATOM 361 CD LYS A 26 -0.483 -2.663 6.713 1.00 0.00 C ATOM 362 CE LYS A 26 -0.514 -4.097 7.220 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.417 -4.163 8.704 1.00 0.00 N ATOM 0 H LYS A 26 -4.316 -2.883 3.878 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.070 -0.590 4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.819 -2.454 6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.577 -3.495 5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.720 -0.911 6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.252 -2.210 7.840 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.179 -2.652 5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.264 -2.096 7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.437 -4.577 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.310 -4.657 6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.442 -5.157 9.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.475 -3.728 9.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.217 -3.651 9.127 1.00 0.00 H new ATOM 377 N TYR A 27 -0.906 -2.724 3.445 1.00 0.00 N ATOM 378 CA TYR A 27 0.430 -2.829 2.872 1.00 0.00 C ATOM 379 C TYR A 27 0.721 -1.651 1.947 1.00 0.00 C ATOM 380 O TYR A 27 1.800 -1.058 1.997 1.00 0.00 O ATOM 381 CB TYR A 27 0.576 -4.143 2.102 1.00 0.00 C ATOM 382 CG TYR A 27 0.942 -5.321 2.978 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.244 -5.583 4.150 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.985 -6.171 2.632 1.00 0.00 C ATOM 385 CE1 TYR A 27 0.576 -6.657 4.953 1.00 0.00 C ATOM 386 CE2 TYR A 27 2.322 -7.248 3.428 1.00 0.00 C ATOM 387 CZ TYR A 27 1.615 -7.487 4.588 1.00 0.00 C ATOM 388 OH TYR A 27 1.948 -8.558 5.385 1.00 0.00 O ATOM 0 H TYR A 27 -1.442 -3.592 3.427 1.00 0.00 H new ATOM 0 HA TYR A 27 1.150 -2.812 3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.361 -4.360 1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.339 -4.021 1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.572 -4.936 4.438 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.542 -5.986 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.025 -6.846 5.862 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.135 -7.900 3.144 1.00 0.00 H new ATOM 0 HH TYR A 27 2.701 -9.042 4.985 1.00 0.00 H new ATOM 398 N LEU A 28 -0.250 -1.316 1.104 1.00 0.00 N ATOM 399 CA LEU A 28 -0.101 -0.207 0.168 1.00 0.00 C ATOM 400 C LEU A 28 -0.131 1.131 0.899 1.00 0.00 C ATOM 401 O LEU A 28 0.837 1.892 0.864 1.00 0.00 O ATOM 402 CB LEU A 28 -1.209 -0.251 -0.885 1.00 0.00 C ATOM 403 CG LEU A 28 -1.229 0.904 -1.887 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.048 0.917 -2.713 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.450 0.805 -2.791 1.00 0.00 C ATOM 0 H LEU A 28 -1.148 -1.796 1.050 1.00 0.00 H new ATOM 0 HA LEU A 28 0.866 -0.308 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.119 -1.185 -1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.170 -0.277 -0.371 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.287 1.840 -1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.015 1.746 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.907 1.037 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.138 -0.022 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.448 1.635 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.422 -0.137 -3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.355 0.846 -2.185 1.00 0.00 H new ATOM 417 N THR A 29 -1.248 1.412 1.563 1.00 0.00 N ATOM 418 CA THR A 29 -1.404 2.657 2.303 1.00 0.00 C ATOM 419 C THR A 29 -0.080 3.106 2.910 1.00 0.00 C ATOM 420 O THR A 29 0.402 4.203 2.627 1.00 0.00 O ATOM 421 CB THR A 29 -2.448 2.516 3.427 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.669 1.985 2.897 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.718 3.859 4.087 1.00 0.00 C ATOM 0 H THR A 29 -2.058 0.793 1.603 1.00 0.00 H new ATOM 0 HA THR A 29 -1.747 3.407 1.590 1.00 0.00 H new ATOM 0 HB THR A 29 -2.051 1.834 4.178 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.553 1.032 2.699 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.458 3.734 4.877 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.793 4.247 4.514 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.096 4.560 3.343 1.00 0.00 H new ATOM 431 N GLN A 30 0.504 2.251 3.744 1.00 0.00 N ATOM 432 CA GLN A 30 1.774 2.562 4.390 1.00 0.00 C ATOM 433 C GLN A 30 2.881 2.742 3.357 1.00 0.00 C ATOM 434 O GLN A 30 3.718 3.636 3.479 1.00 0.00 O ATOM 435 CB GLN A 30 2.153 1.454 5.374 1.00 0.00 C ATOM 436 CG GLN A 30 1.484 1.590 6.732 1.00 0.00 C ATOM 437 CD GLN A 30 2.188 0.794 7.813 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.970 -0.112 7.523 1.00 0.00 O ATOM 439 NE2 GLN A 30 1.916 1.129 9.068 1.00 0.00 N ATOM 0 H GLN A 30 0.118 1.339 3.988 1.00 0.00 H new ATOM 0 HA GLN A 30 1.656 3.499 4.935 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.886 0.489 4.942 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.235 1.455 5.510 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.461 2.642 7.018 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.449 1.257 6.657 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.261 1.887 9.263 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.362 0.629 9.837 1.00 0.00 H new ATOM 448 N HIS A 31 2.879 1.886 2.340 1.00 0.00 N ATOM 449 CA HIS A 31 3.883 1.951 1.284 1.00 0.00 C ATOM 450 C HIS A 31 3.889 3.327 0.623 1.00 0.00 C ATOM 451 O HIS A 31 4.931 3.974 0.526 1.00 0.00 O ATOM 452 CB HIS A 31 3.622 0.870 0.235 1.00 0.00 C ATOM 453 CG HIS A 31 4.136 1.221 -1.127 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.266 0.651 -1.675 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.666 2.088 -2.055 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.470 1.154 -2.880 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.512 2.027 -3.134 1.00 0.00 N ATOM 0 H HIS A 31 2.194 1.139 2.225 1.00 0.00 H new ATOM 0 HA HIS A 31 4.860 1.780 1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.086 -0.061 0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.549 0.686 0.173 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.853 -0.049 -1.221 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.789 2.711 -1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.282 0.895 -3.544 1.00 0.00 H new ATOM 465 N GLU A 32 2.718 3.766 0.171 1.00 0.00 N ATOM 466 CA GLU A 32 2.590 5.063 -0.481 1.00 0.00 C ATOM 467 C GLU A 32 3.476 6.104 0.198 1.00 0.00 C ATOM 468 O GLU A 32 3.912 7.069 -0.430 1.00 0.00 O ATOM 469 CB GLU A 32 1.132 5.527 -0.462 1.00 0.00 C ATOM 470 CG GLU A 32 0.303 4.979 -1.611 1.00 0.00 C ATOM 471 CD GLU A 32 0.429 5.813 -2.871 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.544 6.301 -3.152 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.589 5.979 -3.576 1.00 0.00 O ATOM 0 H GLU A 32 1.846 3.243 0.245 1.00 0.00 H new ATOM 0 HA GLU A 32 2.915 4.954 -1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.676 5.224 0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.106 6.616 -0.494 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.615 3.957 -1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.744 4.937 -1.311 1.00 0.00 H new ATOM 480 N ARG A 33 3.737 5.900 1.485 1.00 0.00 N ATOM 481 CA ARG A 33 4.569 6.821 2.251 1.00 0.00 C ATOM 482 C ARG A 33 5.951 6.958 1.620 1.00 0.00 C ATOM 483 O ARG A 33 6.452 8.067 1.434 1.00 0.00 O ATOM 484 CB ARG A 33 4.702 6.339 3.697 1.00 0.00 C ATOM 485 CG ARG A 33 3.375 6.249 4.433 1.00 0.00 C ATOM 486 CD ARG A 33 2.802 7.628 4.720 1.00 0.00 C ATOM 487 NE ARG A 33 3.445 8.260 5.869 1.00 0.00 N ATOM 488 CZ ARG A 33 3.454 9.572 6.076 1.00 0.00 C ATOM 489 NH1 ARG A 33 2.857 10.387 5.217 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.060 10.072 7.146 1.00 0.00 N ATOM 0 H ARG A 33 3.385 5.106 2.019 1.00 0.00 H new ATOM 0 HA ARG A 33 4.087 7.799 2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.178 5.358 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.363 7.017 4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.665 5.676 3.837 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.513 5.709 5.370 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.925 8.262 3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.731 7.544 4.905 1.00 0.00 H new ATOM 0 HE ARG A 33 3.913 7.661 6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.389 10.007 4.394 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.866 11.394 5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.519 9.449 7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.066 11.080 7.304 1.00 0.00 H new ATOM 504 N ILE A 34 6.561 5.824 1.293 1.00 0.00 N ATOM 505 CA ILE A 34 7.885 5.818 0.682 1.00 0.00 C ATOM 506 C ILE A 34 8.038 6.966 -0.309 1.00 0.00 C ATOM 507 O ILE A 34 9.135 7.491 -0.504 1.00 0.00 O ATOM 508 CB ILE A 34 8.165 4.488 -0.042 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.380 4.422 -1.354 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.809 3.312 0.854 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.755 3.242 -2.223 1.00 0.00 C ATOM 0 H ILE A 34 6.160 4.898 1.441 1.00 0.00 H new ATOM 0 HA ILE A 34 8.606 5.941 1.490 1.00 0.00 H new ATOM 0 HB ILE A 34 9.229 4.434 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.315 4.373 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.545 5.342 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.012 2.379 0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.408 3.354 1.764 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.751 3.359 1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.160 3.259 -3.136 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.813 3.300 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.563 2.316 -1.681 1.00 0.00 H new ATOM 523 N HIS A 35 6.930 7.353 -0.934 1.00 0.00 N ATOM 524 CA HIS A 35 6.941 8.442 -1.904 1.00 0.00 C ATOM 525 C HIS A 35 6.724 9.786 -1.216 1.00 0.00 C ATOM 526 O HIS A 35 6.108 10.693 -1.778 1.00 0.00 O ATOM 527 CB HIS A 35 5.861 8.219 -2.964 1.00 0.00 C ATOM 528 CG HIS A 35 5.884 6.846 -3.562 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.983 6.327 -4.214 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.934 5.883 -3.603 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.707 5.104 -4.631 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.470 4.810 -4.273 1.00 0.00 N ATOM 0 H HIS A 35 6.014 6.929 -0.786 1.00 0.00 H new ATOM 0 HA HIS A 35 7.918 8.455 -2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.883 8.395 -2.517 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.986 8.955 -3.759 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.870 6.811 -4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.940 5.946 -3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.379 4.455 -5.173 1.00 0.00 H new