USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 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 158:sc= -2.17! USER MOD Set 1.2: A 18 CYS SG : rot -138:sc= -1.04 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.684 K(o=-6.2,f=-8.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.29! K(o=-6.2!,f=-5.5) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -1.33 (180deg=-2.51!) USER MOD Single : A 16 ASN : amide:sc= -0.0739 K(o=-0.074,f=-0.9) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.5 K(o=-1.5,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -5.017 -3.789 -4.885 1.00 0.00 N ATOM 154 CA PHE A 13 -4.588 -2.434 -4.560 1.00 0.00 C ATOM 155 C PHE A 13 -3.301 -2.078 -5.299 1.00 0.00 C ATOM 156 O PHE A 13 -2.212 -2.502 -4.913 1.00 0.00 O ATOM 157 CB PHE A 13 -4.379 -2.290 -3.051 1.00 0.00 C ATOM 158 CG PHE A 13 -5.551 -2.759 -2.237 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.685 -4.096 -1.899 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.518 -1.863 -1.809 1.00 0.00 C ATOM 161 CE1 PHE A 13 -6.763 -4.530 -1.150 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.597 -2.292 -1.060 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.719 -3.627 -0.729 1.00 0.00 C ATOM 0 HA PHE A 13 -5.371 -1.746 -4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.494 -2.856 -2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.180 -1.244 -2.818 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.939 -4.807 -2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.427 -0.817 -2.064 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.857 -5.575 -0.894 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.344 -1.584 -0.734 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.560 -3.964 -0.142 1.00 0.00 H new ATOM 173 N LYS A 14 -3.435 -1.297 -6.365 1.00 0.00 N ATOM 174 CA LYS A 14 -2.285 -0.882 -7.160 1.00 0.00 C ATOM 175 C LYS A 14 -1.965 0.591 -6.926 1.00 0.00 C ATOM 176 O LYS A 14 -2.858 1.439 -6.927 1.00 0.00 O ATOM 177 CB LYS A 14 -2.551 -1.128 -8.647 1.00 0.00 C ATOM 178 CG LYS A 14 -1.288 -1.349 -9.462 1.00 0.00 C ATOM 179 CD LYS A 14 -1.601 -1.946 -10.824 1.00 0.00 C ATOM 180 CE LYS A 14 -0.368 -1.981 -11.714 1.00 0.00 C ATOM 181 NZ LYS A 14 0.394 -3.250 -11.555 1.00 0.00 N ATOM 0 H LYS A 14 -4.329 -0.938 -6.699 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.426 -1.476 -6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.199 -1.998 -8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.093 -0.276 -9.056 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.766 -0.401 -9.591 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.615 -2.012 -8.919 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.989 -2.957 -10.699 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.384 -1.361 -11.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.668 -1.866 -12.755 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.278 -1.137 -11.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.915 -3.454 -12.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.066 -3.155 -10.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.266 -4.029 -11.355 1.00 0.00 H new ATOM 195 N CYS A 15 -0.685 0.889 -6.728 1.00 0.00 N ATOM 196 CA CYS A 15 -0.246 2.260 -6.494 1.00 0.00 C ATOM 197 C CYS A 15 -0.323 3.082 -7.777 1.00 0.00 C ATOM 198 O CYS A 15 -0.710 2.575 -8.829 1.00 0.00 O ATOM 199 CB CYS A 15 1.184 2.274 -5.950 1.00 0.00 C ATOM 200 SG CYS A 15 1.553 3.691 -4.866 1.00 0.00 S ATOM 0 H CYS A 15 0.067 0.199 -6.725 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.912 2.708 -5.756 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.360 1.351 -5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.880 2.281 -6.789 1.00 0.00 H new ATOM 0 HG CYS A 15 2.558 3.398 -4.096 1.00 0.00 H new ATOM 205 N ASN A 16 0.050 4.354 -7.682 1.00 0.00 N ATOM 206 CA ASN A 16 0.024 5.247 -8.835 1.00 0.00 C ATOM 207 C ASN A 16 1.431 5.715 -9.192 1.00 0.00 C ATOM 208 O ASN A 16 1.905 5.499 -10.307 1.00 0.00 O ATOM 209 CB ASN A 16 -0.871 6.455 -8.550 1.00 0.00 C ATOM 210 CG ASN A 16 -0.861 7.462 -9.684 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.603 7.113 -10.836 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.143 8.719 -9.361 1.00 0.00 N ATOM 0 H ASN A 16 0.374 4.790 -6.818 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.382 4.695 -9.683 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.892 6.115 -8.379 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.539 6.941 -7.633 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.152 9.441 -10.081 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.351 8.962 -8.393 1.00 0.00 H new ATOM 219 N LYS A 17 2.095 6.358 -8.237 1.00 0.00 N ATOM 220 CA LYS A 17 3.449 6.856 -8.448 1.00 0.00 C ATOM 221 C LYS A 17 4.361 5.750 -8.968 1.00 0.00 C ATOM 222 O LYS A 17 5.079 5.934 -9.951 1.00 0.00 O ATOM 223 CB LYS A 17 4.013 7.427 -7.146 1.00 0.00 C ATOM 224 CG LYS A 17 3.141 8.505 -6.525 1.00 0.00 C ATOM 225 CD LYS A 17 3.516 9.887 -7.034 1.00 0.00 C ATOM 226 CE LYS A 17 2.729 10.254 -8.282 1.00 0.00 C ATOM 227 NZ LYS A 17 2.910 11.686 -8.651 1.00 0.00 N ATOM 0 H LYS A 17 1.717 6.546 -7.309 1.00 0.00 H new ATOM 0 HA LYS A 17 3.405 7.648 -9.196 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.140 6.616 -6.429 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.003 7.839 -7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.094 8.304 -6.753 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.242 8.476 -5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.329 10.626 -6.255 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.583 9.918 -7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.048 9.622 -9.111 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.671 10.053 -8.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.358 11.897 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.582 12.290 -7.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.917 11.873 -8.834 1.00 0.00 H new ATOM 241 N CYS A 18 4.326 4.600 -8.304 1.00 0.00 N ATOM 242 CA CYS A 18 5.148 3.463 -8.699 1.00 0.00 C ATOM 243 C CYS A 18 4.338 2.465 -9.522 1.00 0.00 C ATOM 244 O CYS A 18 4.854 1.852 -10.456 1.00 0.00 O ATOM 245 CB CYS A 18 5.726 2.770 -7.463 1.00 0.00 C ATOM 246 SG CYS A 18 4.469 2.061 -6.352 1.00 0.00 S ATOM 0 H CYS A 18 3.736 4.431 -7.489 1.00 0.00 H new ATOM 0 HA CYS A 18 5.966 3.836 -9.315 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.399 1.976 -7.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.326 3.488 -6.904 1.00 0.00 H new ATOM 0 HG CYS A 18 4.791 2.311 -5.117 1.00 0.00 H new ATOM 251 N GLU A 19 3.066 2.310 -9.168 1.00 0.00 N ATOM 252 CA GLU A 19 2.185 1.387 -9.874 1.00 0.00 C ATOM 253 C GLU A 19 2.555 -0.061 -9.566 1.00 0.00 C ATOM 254 O GLU A 19 2.639 -0.898 -10.465 1.00 0.00 O ATOM 255 CB GLU A 19 2.255 1.632 -11.383 1.00 0.00 C ATOM 256 CG GLU A 19 2.167 3.100 -11.765 1.00 0.00 C ATOM 257 CD GLU A 19 2.318 3.325 -13.257 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.070 2.560 -13.898 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.686 4.264 -13.783 1.00 0.00 O ATOM 0 H GLU A 19 2.623 2.811 -8.398 1.00 0.00 H new ATOM 0 HA GLU A 19 1.166 1.565 -9.531 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.189 1.221 -11.767 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.444 1.089 -11.869 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.208 3.500 -11.436 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.942 3.656 -11.237 1.00 0.00 H new ATOM 266 N LYS A 20 2.774 -0.350 -8.288 1.00 0.00 N ATOM 267 CA LYS A 20 3.135 -1.696 -7.858 1.00 0.00 C ATOM 268 C LYS A 20 1.987 -2.349 -7.094 1.00 0.00 C ATOM 269 O LYS A 20 1.392 -1.738 -6.206 1.00 0.00 O ATOM 270 CB LYS A 20 4.388 -1.656 -6.981 1.00 0.00 C ATOM 271 CG LYS A 20 5.682 -1.577 -7.772 1.00 0.00 C ATOM 272 CD LYS A 20 6.881 -1.370 -6.861 1.00 0.00 C ATOM 273 CE LYS A 20 8.181 -1.742 -7.558 1.00 0.00 C ATOM 274 NZ LYS A 20 8.752 -0.594 -8.315 1.00 0.00 N ATOM 0 H LYS A 20 2.708 0.330 -7.531 1.00 0.00 H new ATOM 0 HA LYS A 20 3.342 -2.291 -8.748 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.327 -0.796 -6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.410 -2.546 -6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.815 -2.494 -8.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.622 -0.757 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.922 -0.328 -6.543 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.764 -1.973 -5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.904 -2.085 -6.818 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.003 -2.574 -8.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.637 -0.888 -8.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.072 -0.282 -9.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.946 0.191 -7.661 1.00 0.00 H new ATOM 288 N THR A 21 1.682 -3.595 -7.444 1.00 0.00 N ATOM 289 CA THR A 21 0.606 -4.330 -6.791 1.00 0.00 C ATOM 290 C THR A 21 1.049 -4.860 -5.432 1.00 0.00 C ATOM 291 O THR A 21 2.223 -5.169 -5.227 1.00 0.00 O ATOM 292 CB THR A 21 0.125 -5.509 -7.657 1.00 0.00 C ATOM 293 OG1 THR A 21 1.222 -6.382 -7.950 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.492 -5.011 -8.955 1.00 0.00 C ATOM 0 H THR A 21 2.165 -4.116 -8.176 1.00 0.00 H new ATOM 0 HA THR A 21 -0.218 -3.630 -6.654 1.00 0.00 H new ATOM 0 HB THR A 21 -0.635 -6.055 -7.097 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.907 -7.130 -8.500 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.824 -5.862 -9.550 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.345 -4.370 -8.730 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.250 -4.444 -9.516 1.00 0.00 H new ATOM 302 N PHE A 22 0.102 -4.964 -4.506 1.00 0.00 N ATOM 303 CA PHE A 22 0.395 -5.457 -3.165 1.00 0.00 C ATOM 304 C PHE A 22 -0.587 -6.554 -2.762 1.00 0.00 C ATOM 305 O PHE A 22 -1.532 -6.855 -3.492 1.00 0.00 O ATOM 306 CB PHE A 22 0.339 -4.311 -2.153 1.00 0.00 C ATOM 307 CG PHE A 22 1.339 -3.224 -2.423 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.051 -2.205 -3.317 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.568 -3.221 -1.783 1.00 0.00 C ATOM 310 CE1 PHE A 22 1.970 -1.204 -3.567 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.491 -2.222 -2.030 1.00 0.00 C ATOM 312 CZ PHE A 22 3.191 -1.212 -2.922 1.00 0.00 C ATOM 0 H PHE A 22 -0.875 -4.714 -4.659 1.00 0.00 H new ATOM 0 HA PHE A 22 1.401 -5.878 -3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.663 -3.881 -2.158 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.510 -4.711 -1.153 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.097 -2.193 -3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.807 -4.008 -1.083 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.734 -0.416 -4.266 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.446 -2.232 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.910 -0.430 -3.115 1.00 0.00 H new ATOM 322 N SER A 23 -0.356 -7.148 -1.596 1.00 0.00 N ATOM 323 CA SER A 23 -1.216 -8.215 -1.097 1.00 0.00 C ATOM 324 C SER A 23 -2.258 -7.664 -0.128 1.00 0.00 C ATOM 325 O SER A 23 -3.446 -7.972 -0.236 1.00 0.00 O ATOM 326 CB SER A 23 -0.379 -9.293 -0.406 1.00 0.00 C ATOM 327 OG SER A 23 0.429 -9.988 -1.339 1.00 0.00 O ATOM 0 H SER A 23 0.420 -6.909 -0.979 1.00 0.00 H new ATOM 0 HA SER A 23 -1.734 -8.658 -1.947 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.252 -8.835 0.356 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.037 -9.996 0.105 1.00 0.00 H new ATOM 0 HG SER A 23 0.955 -10.670 -0.872 1.00 0.00 H new ATOM 333 N CYS A 24 -1.805 -6.848 0.817 1.00 0.00 N ATOM 334 CA CYS A 24 -2.696 -6.254 1.806 1.00 0.00 C ATOM 335 C CYS A 24 -2.756 -4.739 1.644 1.00 0.00 C ATOM 336 O CYS A 24 -1.853 -4.130 1.071 1.00 0.00 O ATOM 337 CB CYS A 24 -2.233 -6.610 3.220 1.00 0.00 C ATOM 338 SG CYS A 24 -2.224 -8.384 3.569 1.00 0.00 S ATOM 0 H CYS A 24 -0.825 -6.583 0.919 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.696 -6.658 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.228 -6.216 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.883 -6.112 3.940 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.816 -8.585 4.787 1.00 0.00 H new ATOM 344 N SER A 25 -3.827 -4.136 2.151 1.00 0.00 N ATOM 345 CA SER A 25 -4.008 -2.692 2.057 1.00 0.00 C ATOM 346 C SER A 25 -2.986 -1.960 2.921 1.00 0.00 C ATOM 347 O SER A 25 -2.245 -1.104 2.436 1.00 0.00 O ATOM 348 CB SER A 25 -5.425 -2.306 2.486 1.00 0.00 C ATOM 349 OG SER A 25 -5.598 -0.899 2.467 1.00 0.00 O ATOM 0 H SER A 25 -4.582 -4.625 2.631 1.00 0.00 H new ATOM 0 HA SER A 25 -3.858 -2.398 1.018 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.150 -2.774 1.820 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.621 -2.686 3.489 1.00 0.00 H new ATOM 0 HG SER A 25 -6.512 -0.678 2.744 1.00 0.00 H new ATOM 355 N LYS A 26 -2.951 -2.303 4.204 1.00 0.00 N ATOM 356 CA LYS A 26 -2.019 -1.680 5.138 1.00 0.00 C ATOM 357 C LYS A 26 -0.650 -1.490 4.494 1.00 0.00 C ATOM 358 O LYS A 26 -0.136 -0.373 4.423 1.00 0.00 O ATOM 359 CB LYS A 26 -1.887 -2.532 6.402 1.00 0.00 C ATOM 360 CG LYS A 26 -0.992 -1.913 7.462 1.00 0.00 C ATOM 361 CD LYS A 26 -0.351 -2.974 8.340 1.00 0.00 C ATOM 362 CE LYS A 26 -1.327 -3.500 9.381 1.00 0.00 C ATOM 363 NZ LYS A 26 -1.416 -2.598 10.563 1.00 0.00 N ATOM 0 H LYS A 26 -3.557 -3.009 4.621 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.413 -0.700 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.878 -2.695 6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.491 -3.511 6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.215 -1.319 6.981 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.577 -1.232 8.081 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.000 -3.798 7.719 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.524 -2.556 8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.314 -3.608 8.932 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.013 -4.493 9.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.091 -2.991 11.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.479 -2.514 11.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.740 -1.658 10.259 1.00 0.00 H new ATOM 377 N TYR A 27 -0.064 -2.587 4.026 1.00 0.00 N ATOM 378 CA TYR A 27 1.247 -2.541 3.390 1.00 0.00 C ATOM 379 C TYR A 27 1.323 -1.398 2.382 1.00 0.00 C ATOM 380 O TYR A 27 2.316 -0.671 2.323 1.00 0.00 O ATOM 381 CB TYR A 27 1.547 -3.870 2.694 1.00 0.00 C ATOM 382 CG TYR A 27 2.060 -4.941 3.630 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.245 -5.474 4.621 1.00 0.00 C ATOM 384 CD2 TYR A 27 3.360 -5.420 3.523 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.709 -6.452 5.478 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.832 -6.399 4.375 1.00 0.00 C ATOM 387 CZ TYR A 27 3.004 -6.912 5.351 1.00 0.00 C ATOM 388 OH TYR A 27 3.470 -7.887 6.203 1.00 0.00 O ATOM 0 H TYR A 27 -0.476 -3.519 4.075 1.00 0.00 H new ATOM 0 HA TYR A 27 1.993 -2.368 4.166 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.640 -4.229 2.207 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.284 -3.701 1.909 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.231 -5.117 4.723 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.012 -5.020 2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.062 -6.855 6.243 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.845 -6.761 4.277 1.00 0.00 H new ATOM 0 HH TYR A 27 4.400 -8.100 5.979 1.00 0.00 H new ATOM 398 N LEU A 28 0.267 -1.244 1.591 1.00 0.00 N ATOM 399 CA LEU A 28 0.212 -0.189 0.585 1.00 0.00 C ATOM 400 C LEU A 28 0.080 1.182 1.240 1.00 0.00 C ATOM 401 O LEU A 28 0.691 2.155 0.797 1.00 0.00 O ATOM 402 CB LEU A 28 -0.962 -0.427 -0.368 1.00 0.00 C ATOM 403 CG LEU A 28 -1.265 0.702 -1.354 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.075 0.942 -2.271 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.510 0.380 -2.166 1.00 0.00 C ATOM 0 H LEU A 28 -0.563 -1.836 1.627 1.00 0.00 H new ATOM 0 HA LEU A 28 1.143 -0.212 0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.764 -1.336 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.856 -0.612 0.228 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.451 1.614 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.308 1.749 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.795 1.217 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.142 0.032 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.711 1.194 -2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.352 -0.544 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.360 0.258 -1.495 1.00 0.00 H new ATOM 417 N THR A 29 -0.719 1.251 2.300 1.00 0.00 N ATOM 418 CA THR A 29 -0.930 2.503 3.017 1.00 0.00 C ATOM 419 C THR A 29 0.394 3.104 3.475 1.00 0.00 C ATOM 420 O THR A 29 0.731 4.231 3.115 1.00 0.00 O ATOM 421 CB THR A 29 -1.840 2.301 4.243 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.109 1.782 3.831 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.040 3.610 4.990 1.00 0.00 C ATOM 0 H THR A 29 -1.231 0.455 2.681 1.00 0.00 H new ATOM 0 HA THR A 29 -1.416 3.188 2.322 1.00 0.00 H new ATOM 0 HB THR A 29 -1.357 1.589 4.913 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.681 1.655 4.616 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.686 3.442 5.852 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.075 3.987 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.503 4.341 4.326 1.00 0.00 H new ATOM 431 N GLN A 30 1.141 2.344 4.270 1.00 0.00 N ATOM 432 CA GLN A 30 2.429 2.803 4.776 1.00 0.00 C ATOM 433 C GLN A 30 3.407 3.048 3.632 1.00 0.00 C ATOM 434 O GLN A 30 4.211 3.979 3.678 1.00 0.00 O ATOM 435 CB GLN A 30 3.011 1.779 5.752 1.00 0.00 C ATOM 436 CG GLN A 30 4.127 2.335 6.622 1.00 0.00 C ATOM 437 CD GLN A 30 3.610 3.216 7.742 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.814 4.127 7.513 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.061 2.949 8.962 1.00 0.00 N ATOM 0 H GLN A 30 0.876 1.408 4.577 1.00 0.00 H new ATOM 0 HA GLN A 30 2.271 3.745 5.301 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.213 1.406 6.394 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.391 0.927 5.188 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.696 1.509 7.048 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.815 2.909 6.001 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.720 2.184 9.106 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.748 3.509 9.755 1.00 0.00 H new ATOM 448 N HIS A 31 3.334 2.205 2.607 1.00 0.00 N ATOM 449 CA HIS A 31 4.214 2.330 1.450 1.00 0.00 C ATOM 450 C HIS A 31 4.002 3.668 0.748 1.00 0.00 C ATOM 451 O HIS A 31 4.922 4.479 0.647 1.00 0.00 O ATOM 452 CB HIS A 31 3.970 1.182 0.471 1.00 0.00 C ATOM 453 CG HIS A 31 4.330 1.515 -0.944 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.558 1.220 -1.498 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.615 2.122 -1.921 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.583 1.631 -2.753 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.416 2.181 -3.035 1.00 0.00 N ATOM 0 H HIS A 31 2.675 1.428 2.554 1.00 0.00 H new ATOM 0 HA HIS A 31 5.245 2.284 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.548 0.315 0.790 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.919 0.897 0.512 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.327 0.757 -1.014 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.603 2.491 -1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.416 1.534 -3.433 1.00 0.00 H new ATOM 465 N GLU A 32 2.784 3.890 0.265 1.00 0.00 N ATOM 466 CA GLU A 32 2.453 5.129 -0.429 1.00 0.00 C ATOM 467 C GLU A 32 3.215 6.308 0.169 1.00 0.00 C ATOM 468 O GLU A 32 3.566 7.255 -0.535 1.00 0.00 O ATOM 469 CB GLU A 32 0.947 5.392 -0.359 1.00 0.00 C ATOM 470 CG GLU A 32 0.153 4.679 -1.440 1.00 0.00 C ATOM 471 CD GLU A 32 0.159 5.427 -2.758 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.109 6.201 -2.997 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.787 5.238 -3.551 1.00 0.00 O ATOM 0 H GLU A 32 2.011 3.229 0.341 1.00 0.00 H new ATOM 0 HA GLU A 32 2.747 5.021 -1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.577 5.079 0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.770 6.465 -0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.566 3.682 -1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.876 4.550 -1.104 1.00 0.00 H new ATOM 480 N ARG A 33 3.465 6.243 1.473 1.00 0.00 N ATOM 481 CA ARG A 33 4.184 7.305 2.166 1.00 0.00 C ATOM 482 C ARG A 33 5.499 7.623 1.461 1.00 0.00 C ATOM 483 O ARG A 33 5.799 8.784 1.180 1.00 0.00 O ATOM 484 CB ARG A 33 4.456 6.903 3.617 1.00 0.00 C ATOM 485 CG ARG A 33 3.194 6.631 4.420 1.00 0.00 C ATOM 486 CD ARG A 33 3.503 6.446 5.897 1.00 0.00 C ATOM 487 NE ARG A 33 3.926 7.693 6.529 1.00 0.00 N ATOM 488 CZ ARG A 33 3.818 7.931 7.831 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.305 7.012 8.636 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.225 9.091 8.331 1.00 0.00 N ATOM 0 H ARG A 33 3.180 5.467 2.070 1.00 0.00 H new ATOM 0 HA ARG A 33 3.560 8.199 2.154 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.082 6.011 3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.023 7.696 4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.496 7.459 4.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.702 5.738 4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.619 6.063 6.407 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.287 5.697 6.012 1.00 0.00 H new ATOM 0 HE ARG A 33 4.326 8.421 5.938 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.992 6.119 8.256 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.223 7.198 9.636 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.621 9.801 7.715 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.142 9.273 9.331 1.00 0.00 H new ATOM 504 N ILE A 34 6.278 6.585 1.177 1.00 0.00 N ATOM 505 CA ILE A 34 7.560 6.754 0.504 1.00 0.00 C ATOM 506 C ILE A 34 7.471 7.812 -0.590 1.00 0.00 C ATOM 507 O ILE A 34 8.473 8.426 -0.958 1.00 0.00 O ATOM 508 CB ILE A 34 8.050 5.431 -0.114 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.180 5.051 -1.314 1.00 0.00 C ATOM 510 CG2 ILE A 34 8.038 4.323 0.928 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.927 4.283 -2.383 1.00 0.00 C ATOM 0 H ILE A 34 6.044 5.618 1.402 1.00 0.00 H new ATOM 0 HA ILE A 34 8.274 7.078 1.261 1.00 0.00 H new ATOM 0 HB ILE A 34 9.075 5.566 -0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.339 4.450 -0.967 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.764 5.958 -1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.387 3.395 0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.695 4.594 1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.023 4.186 1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.248 4.047 -3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.752 4.889 -2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.320 3.359 -1.960 1.00 0.00 H new ATOM 523 N HIS A 35 6.264 8.020 -1.107 1.00 0.00 N ATOM 524 CA HIS A 35 6.043 9.007 -2.159 1.00 0.00 C ATOM 525 C HIS A 35 5.737 10.377 -1.563 1.00 0.00 C ATOM 526 O HIS A 35 6.524 11.315 -1.696 1.00 0.00 O ATOM 527 CB HIS A 35 4.896 8.565 -3.068 1.00 0.00 C ATOM 528 CG HIS A 35 5.081 7.194 -3.642 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.209 6.815 -4.339 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.273 6.108 -3.619 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.087 5.557 -4.720 1.00 0.00 C ATOM 532 NE2 HIS A 35 4.921 5.104 -4.295 1.00 0.00 N ATOM 0 H HIS A 35 5.425 7.519 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 35 6.956 9.084 -2.750 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.965 8.590 -2.502 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.793 9.281 -3.884 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.300 6.043 -3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.816 4.994 -5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.561 4.162 -4.445 1.00 0.00 H new