USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 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 907 CYS SG : rot 141:sc= 0.905 USER MOD Set 1.2: A 915 CYS SG : rot -165:sc= -2.21 USER MOD Set 1.3: A 921 CYS SG : rot 1:sc= -1.06 USER MOD Set 1.4: A 925 HIS : no HE2:sc= -5.18! C(o=-7.5!,f=-8.6!) USER MOD Single : A 897 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 901 THR OG1 : rot 160:sc= 0 USER MOD Single : A 903 TYR OH : rot 180:sc= 0 USER MOD Single : A 905 SER OG : rot 21:sc= 0.219 USER MOD Single : A 910 TYR OH : rot 180:sc= 0 USER MOD Single : A 911 MET CE :methyl 160:sc= -0.476 (180deg=-0.838) USER MOD Single : A 912 ASN :FLIP amide:sc= -0.611 F(o=-1.3,f=-0.61) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 919 ASN : amide:sc= 0.269 K(o=0.27,f=-8.2!) USER MOD Single : A 920 SER OG : rot 180:sc= 0 USER MOD Single : A 922 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 927 ASN : amide:sc= -0.0894 X(o=-0.089,f=-0.089) USER MOD Single : A 931 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.625 -2.197 -1.258 1.00 0.00 N ATOM 156 CA HIS A 897 -1.363 -2.776 -0.811 1.00 0.00 C ATOM 157 C HIS A 897 -0.929 -2.172 0.521 1.00 0.00 C ATOM 158 O HIS A 897 -1.616 -1.315 1.078 1.00 0.00 O ATOM 159 CB HIS A 897 -0.276 -2.555 -1.863 1.00 0.00 C ATOM 160 CG HIS A 897 -0.598 -3.160 -3.194 1.00 0.00 C ATOM 161 ND1 HIS A 897 -0.413 -4.497 -3.478 1.00 0.00 N ATOM 162 CD2 HIS A 897 -1.097 -2.603 -4.323 1.00 0.00 C ATOM 163 CE1 HIS A 897 -0.783 -4.736 -4.723 1.00 0.00 C ATOM 164 NE2 HIS A 897 -1.203 -3.603 -5.258 1.00 0.00 N ATOM 0 HA HIS A 897 -1.512 -3.847 -0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 897 -0.117 -1.484 -1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.661 -2.976 -1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 897 -1.362 -1.565 -4.462 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -0.748 -5.694 -5.220 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -1.550 -3.490 -6.211 1.00 0.00 H new ATOM 172 N ARG A 898 0.213 -2.626 1.027 1.00 0.00 N ATOM 173 CA ARG A 898 0.737 -2.131 2.294 1.00 0.00 C ATOM 174 C ARG A 898 1.195 -0.682 2.165 1.00 0.00 C ATOM 175 O ARG A 898 1.269 -0.139 1.063 1.00 0.00 O ATOM 176 CB ARG A 898 1.901 -3.005 2.765 1.00 0.00 C ATOM 177 CG ARG A 898 1.461 -4.285 3.457 1.00 0.00 C ATOM 178 CD ARG A 898 1.317 -5.432 2.468 1.00 0.00 C ATOM 179 NE ARG A 898 0.288 -6.383 2.879 1.00 0.00 N ATOM 180 CZ ARG A 898 -1.003 -6.233 2.605 1.00 0.00 C ATOM 181 NH1 ARG A 898 -1.421 -5.175 1.924 1.00 0.00 N ATOM 182 NH2 ARG A 898 -1.879 -7.142 3.013 1.00 0.00 N ATOM 0 H ARG A 898 0.793 -3.336 0.579 1.00 0.00 H new ATOM 0 HA ARG A 898 -0.064 -2.176 3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 898 2.522 -3.261 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.524 -2.428 3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.187 -4.553 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 898 0.510 -4.118 3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 898 1.070 -5.033 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 898 2.271 -5.950 2.372 1.00 0.00 H new ATOM 0 HE ARG A 898 0.576 -7.208 3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 898 -0.751 -4.474 1.609 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -2.413 -5.062 1.715 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -1.561 -7.957 3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -2.870 -7.026 2.802 1.00 0.00 H new ATOM 196 N PHE A 899 1.501 -0.060 3.299 1.00 0.00 N ATOM 197 CA PHE A 899 1.950 1.327 3.313 1.00 0.00 C ATOM 198 C PHE A 899 3.470 1.405 3.430 1.00 0.00 C ATOM 199 O PHE A 899 4.101 0.650 4.169 1.00 0.00 O ATOM 200 CB PHE A 899 1.299 2.085 4.473 1.00 0.00 C ATOM 201 CG PHE A 899 1.492 3.572 4.400 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.714 4.142 4.720 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.452 4.401 4.013 1.00 0.00 C ATOM 204 CE1 PHE A 899 2.895 5.511 4.654 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.627 5.770 3.944 1.00 0.00 C ATOM 206 CZ PHE A 899 1.850 6.326 4.267 1.00 0.00 C ATOM 0 H PHE A 899 1.446 -0.495 4.220 1.00 0.00 H new ATOM 0 HA PHE A 899 1.651 1.789 2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.231 1.865 4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.712 1.719 5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.535 3.509 5.025 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.507 3.972 3.762 1.00 0.00 H new ATOM 0 HE1 PHE A 899 3.853 5.942 4.905 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.191 6.405 3.638 1.00 0.00 H new ATOM 0 HZ PHE A 899 1.988 7.396 4.217 1.00 0.00 H new ATOM 216 N PRO A 900 4.072 2.342 2.681 1.00 0.00 N ATOM 217 CA PRO A 900 5.524 2.542 2.682 1.00 0.00 C ATOM 218 C PRO A 900 6.028 3.128 3.997 1.00 0.00 C ATOM 219 O PRO A 900 5.949 4.337 4.221 1.00 0.00 O ATOM 220 CB PRO A 900 5.747 3.531 1.535 1.00 0.00 C ATOM 221 CG PRO A 900 4.456 4.264 1.412 1.00 0.00 C ATOM 222 CD PRO A 900 3.382 3.277 1.777 1.00 0.00 C ATOM 0 HA PRO A 900 6.065 1.603 2.564 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.570 4.212 1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.999 3.014 0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.433 5.128 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.314 4.637 0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.539 3.763 2.269 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.988 2.768 0.897 1.00 0.00 H new ATOM 230 N THR A 901 6.547 2.265 4.864 1.00 0.00 N ATOM 231 CA THR A 901 7.063 2.698 6.157 1.00 0.00 C ATOM 232 C THR A 901 7.764 4.047 6.046 1.00 0.00 C ATOM 233 O THR A 901 7.812 4.813 7.007 1.00 0.00 O ATOM 234 CB THR A 901 8.047 1.667 6.742 1.00 0.00 C ATOM 235 OG1 THR A 901 9.195 1.550 5.895 1.00 0.00 O ATOM 236 CG2 THR A 901 7.381 0.308 6.893 1.00 0.00 C ATOM 0 H THR A 901 6.621 1.262 4.695 1.00 0.00 H new ATOM 0 HA THR A 901 6.206 2.791 6.824 1.00 0.00 H new ATOM 0 HB THR A 901 8.357 2.013 7.728 1.00 0.00 H new ATOM 0 HG1 THR A 901 9.938 1.162 6.403 1.00 0.00 H new ATOM 0 HG21 THR A 901 8.095 -0.403 7.308 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.525 0.395 7.562 1.00 0.00 H new ATOM 0 HG23 THR A 901 7.045 -0.043 5.917 1.00 0.00 H new ATOM 244 N GLY A 902 8.306 4.332 4.865 1.00 0.00 N ATOM 245 CA GLY A 902 8.996 5.590 4.650 1.00 0.00 C ATOM 246 C GLY A 902 10.171 5.452 3.702 1.00 0.00 C ATOM 247 O GLY A 902 10.798 6.444 3.331 1.00 0.00 O ATOM 0 H GLY A 902 8.279 3.714 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.294 6.322 4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.348 5.976 5.607 1.00 0.00 H new ATOM 251 N TYR A 903 10.471 4.219 3.311 1.00 0.00 N ATOM 252 CA TYR A 903 11.581 3.954 2.403 1.00 0.00 C ATOM 253 C TYR A 903 11.099 3.887 0.958 1.00 0.00 C ATOM 254 O TYR A 903 10.070 3.278 0.661 1.00 0.00 O ATOM 255 CB TYR A 903 12.276 2.645 2.782 1.00 0.00 C ATOM 256 CG TYR A 903 12.950 2.686 4.135 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.227 2.980 5.285 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.309 2.430 4.264 1.00 0.00 C ATOM 259 CE1 TYR A 903 12.838 3.020 6.523 1.00 0.00 C ATOM 260 CE2 TYR A 903 14.929 2.466 5.498 1.00 0.00 C ATOM 261 CZ TYR A 903 14.190 2.762 6.624 1.00 0.00 C ATOM 262 OH TYR A 903 14.802 2.799 7.856 1.00 0.00 O ATOM 0 H TYR A 903 9.961 3.387 3.608 1.00 0.00 H new ATOM 0 HA TYR A 903 12.293 4.775 2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.542 1.839 2.775 1.00 0.00 H new ATOM 0 HB3 TYR A 903 13.020 2.405 2.022 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.169 3.181 5.209 1.00 0.00 H new ATOM 0 HD2 TYR A 903 14.891 2.199 3.384 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.261 3.252 7.406 1.00 0.00 H new ATOM 0 HE2 TYR A 903 15.987 2.263 5.580 1.00 0.00 H new ATOM 0 HH TYR A 903 15.755 2.594 7.754 1.00 0.00 H new ATOM 272 N PHE A 904 11.851 4.516 0.060 1.00 0.00 N ATOM 273 CA PHE A 904 11.502 4.529 -1.355 1.00 0.00 C ATOM 274 C PHE A 904 12.436 3.625 -2.154 1.00 0.00 C ATOM 275 O PHE A 904 13.063 4.061 -3.120 1.00 0.00 O ATOM 276 CB PHE A 904 11.562 5.956 -1.904 1.00 0.00 C ATOM 277 CG PHE A 904 11.393 6.033 -3.394 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.367 5.348 -4.025 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.260 6.791 -4.165 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.209 5.416 -5.396 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.107 6.864 -5.537 1.00 0.00 C ATOM 282 CZ PHE A 904 11.080 6.175 -6.153 1.00 0.00 C ATOM 0 H PHE A 904 12.706 5.023 0.288 1.00 0.00 H new ATOM 0 HA PHE A 904 10.485 4.151 -1.456 1.00 0.00 H new ATOM 0 HB2 PHE A 904 10.785 6.553 -1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.519 6.402 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.682 4.754 -3.438 1.00 0.00 H new ATOM 0 HD2 PHE A 904 13.065 7.331 -3.688 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.405 4.876 -5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 904 12.789 7.459 -6.126 1.00 0.00 H new ATOM 0 HZ PHE A 904 10.958 6.230 -7.225 1.00 0.00 H new ATOM 292 N SER A 905 12.523 2.364 -1.744 1.00 0.00 N ATOM 293 CA SER A 905 13.384 1.399 -2.418 1.00 0.00 C ATOM 294 C SER A 905 12.802 -0.008 -2.321 1.00 0.00 C ATOM 295 O SER A 905 11.963 -0.287 -1.464 1.00 0.00 O ATOM 296 CB SER A 905 14.788 1.425 -1.812 1.00 0.00 C ATOM 297 OG SER A 905 15.563 2.474 -2.367 1.00 0.00 O ATOM 0 H SER A 905 12.008 1.987 -0.949 1.00 0.00 H new ATOM 0 HA SER A 905 13.445 1.677 -3.470 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.719 1.552 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.282 0.470 -1.990 1.00 0.00 H new ATOM 0 HG SER A 905 14.969 3.150 -2.755 1.00 0.00 H new ATOM 303 N ILE A 906 13.254 -0.891 -3.206 1.00 0.00 N ATOM 304 CA ILE A 906 12.780 -2.269 -3.220 1.00 0.00 C ATOM 305 C ILE A 906 13.589 -3.138 -2.263 1.00 0.00 C ATOM 306 O ILE A 906 14.743 -2.835 -1.956 1.00 0.00 O ATOM 307 CB ILE A 906 12.853 -2.875 -4.633 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.795 -2.241 -5.539 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.671 -4.385 -4.573 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.442 -2.910 -5.447 1.00 0.00 C ATOM 0 H ILE A 906 13.948 -0.676 -3.922 1.00 0.00 H new ATOM 0 HA ILE A 906 11.739 -2.248 -2.896 1.00 0.00 H new ATOM 0 HB ILE A 906 13.837 -2.664 -5.052 1.00 0.00 H new ATOM 0 HG12 ILE A 906 11.689 -1.188 -5.279 1.00 0.00 H new ATOM 0 HG13 ILE A 906 12.142 -2.281 -6.572 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.725 -4.798 -5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.458 -4.822 -3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.699 -4.617 -4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 906 9.742 -2.409 -6.116 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.533 -3.957 -5.736 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.074 -2.847 -4.423 1.00 0.00 H new ATOM 322 N CYS A 907 12.978 -4.222 -1.796 1.00 0.00 N ATOM 323 CA CYS A 907 13.641 -5.137 -0.875 1.00 0.00 C ATOM 324 C CYS A 907 14.432 -6.197 -1.637 1.00 0.00 C ATOM 325 O CYS A 907 13.922 -6.813 -2.573 1.00 0.00 O ATOM 326 CB CYS A 907 12.613 -5.810 0.037 1.00 0.00 C ATOM 327 SG CYS A 907 13.338 -6.653 1.479 1.00 0.00 S ATOM 0 H CYS A 907 12.024 -4.488 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 907 14.335 -4.559 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.906 -5.058 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 907 12.045 -6.535 -0.546 1.00 0.00 H new ATOM 0 HG CYS A 907 12.583 -6.460 2.519 1.00 0.00 H new ATOM 332 N ASP A 908 15.679 -6.402 -1.230 1.00 0.00 N ATOM 333 CA ASP A 908 16.541 -7.388 -1.872 1.00 0.00 C ATOM 334 C ASP A 908 16.121 -8.805 -1.495 1.00 0.00 C ATOM 335 O ASP A 908 16.309 -9.745 -2.267 1.00 0.00 O ATOM 336 CB ASP A 908 18.000 -7.154 -1.479 1.00 0.00 C ATOM 337 CG ASP A 908 18.712 -6.213 -2.431 1.00 0.00 C ATOM 338 OD1 ASP A 908 18.244 -6.063 -3.579 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.738 -5.626 -2.028 1.00 0.00 O ATOM 0 H ASP A 908 16.116 -5.899 -0.458 1.00 0.00 H new ATOM 0 HA ASP A 908 16.441 -7.274 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 908 18.040 -6.744 -0.470 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.525 -8.109 -1.456 1.00 0.00 H new ATOM 344 N ARG A 909 15.551 -8.951 -0.303 1.00 0.00 N ATOM 345 CA ARG A 909 15.106 -10.253 0.177 1.00 0.00 C ATOM 346 C ARG A 909 13.878 -10.727 -0.595 1.00 0.00 C ATOM 347 O ARG A 909 13.739 -11.914 -0.892 1.00 0.00 O ATOM 348 CB ARG A 909 14.788 -10.188 1.672 1.00 0.00 C ATOM 349 CG ARG A 909 15.880 -9.530 2.499 1.00 0.00 C ATOM 350 CD ARG A 909 17.155 -10.360 2.499 1.00 0.00 C ATOM 351 NE ARG A 909 18.342 -9.540 2.730 1.00 0.00 N ATOM 352 CZ ARG A 909 19.561 -9.885 2.332 1.00 0.00 C ATOM 353 NH1 ARG A 909 19.754 -11.027 1.688 1.00 0.00 N ATOM 354 NH2 ARG A 909 20.591 -9.086 2.579 1.00 0.00 N ATOM 0 H ARG A 909 15.387 -8.183 0.348 1.00 0.00 H new ATOM 0 HA ARG A 909 15.913 -10.967 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 909 13.857 -9.639 1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.622 -11.199 2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.091 -8.537 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.532 -9.396 3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.088 -11.127 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.251 -10.876 1.544 1.00 0.00 H new ATOM 0 HE ARG A 909 18.228 -8.655 3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 909 18.965 -11.644 1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 909 20.692 -11.289 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.447 -8.206 3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 909 21.527 -9.351 2.273 1.00 0.00 H new ATOM 368 N TYR A 910 12.991 -9.792 -0.916 1.00 0.00 N ATOM 369 CA TYR A 910 11.773 -10.115 -1.651 1.00 0.00 C ATOM 370 C TYR A 910 12.067 -10.300 -3.137 1.00 0.00 C ATOM 371 O TYR A 910 11.595 -11.251 -3.759 1.00 0.00 O ATOM 372 CB TYR A 910 10.731 -9.012 -1.459 1.00 0.00 C ATOM 373 CG TYR A 910 9.453 -9.246 -2.233 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.491 -10.136 -1.771 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.208 -8.579 -3.427 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.322 -10.354 -2.475 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.041 -8.789 -4.136 1.00 0.00 C ATOM 378 CZ TYR A 910 7.102 -9.678 -3.656 1.00 0.00 C ATOM 379 OH TYR A 910 5.939 -9.891 -4.361 1.00 0.00 O ATOM 0 H TYR A 910 13.092 -8.805 -0.679 1.00 0.00 H new ATOM 0 HA TYR A 910 11.378 -11.052 -1.258 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.494 -8.928 -0.398 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.162 -8.059 -1.765 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.660 -10.667 -0.846 1.00 0.00 H new ATOM 0 HD2 TYR A 910 9.942 -7.884 -3.807 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.585 -11.050 -2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.865 -8.260 -5.061 1.00 0.00 H new ATOM 0 HH TYR A 910 5.940 -9.336 -5.169 1.00 0.00 H new ATOM 389 N MET A 911 12.849 -9.384 -3.698 1.00 0.00 N ATOM 390 CA MET A 911 13.208 -9.447 -5.110 1.00 0.00 C ATOM 391 C MET A 911 13.976 -10.728 -5.419 1.00 0.00 C ATOM 392 O MET A 911 13.709 -11.397 -6.417 1.00 0.00 O ATOM 393 CB MET A 911 14.046 -8.228 -5.500 1.00 0.00 C ATOM 394 CG MET A 911 13.218 -7.049 -5.981 1.00 0.00 C ATOM 395 SD MET A 911 12.406 -7.368 -7.559 1.00 0.00 S ATOM 396 CE MET A 911 10.691 -7.447 -7.049 1.00 0.00 C ATOM 0 H MET A 911 13.246 -8.589 -3.197 1.00 0.00 H new ATOM 0 HA MET A 911 12.288 -9.447 -5.694 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.641 -7.917 -4.641 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.745 -8.515 -6.285 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.464 -6.809 -5.231 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.861 -6.174 -6.078 1.00 0.00 H new ATOM 0 HE1 MET A 911 10.047 -7.283 -7.913 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.483 -8.428 -6.622 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.498 -6.678 -6.301 1.00 0.00 H new ATOM 406 N ASN A 912 14.931 -11.063 -4.558 1.00 0.00 N ATOM 407 CA ASN A 912 15.738 -12.263 -4.740 1.00 0.00 C ATOM 408 C ASN A 912 14.852 -13.494 -4.910 1.00 0.00 C ATOM 409 O ASN A 912 15.108 -14.343 -5.762 1.00 0.00 O ATOM 410 CB ASN A 912 16.677 -12.458 -3.548 1.00 0.00 C ATOM 411 CG ASN A 912 18.014 -11.770 -3.748 1.00 0.00 C ATOM 412 OD1 ASN A 912 17.975 -10.481 -4.065 1.00 0.00 O flip ATOM 413 ND2 ASN A 912 19.070 -12.391 -3.618 1.00 0.00 N flip ATOM 0 H ASN A 912 15.165 -10.520 -3.727 1.00 0.00 H new ATOM 0 HA ASN A 912 16.332 -12.137 -5.645 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.202 -12.069 -2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.840 -13.524 -3.388 1.00 0.00 H new ATOM 0 HD21 ASN A 912 19.053 -13.381 -3.373 1.00 0.00 H new ATOM 0 HD22 ASN A 912 19.962 -11.915 -3.755 1.00 0.00 H new ATOM 420 N GLY A 913 13.808 -13.583 -4.091 1.00 0.00 N ATOM 421 CA GLY A 913 12.900 -14.712 -4.166 1.00 0.00 C ATOM 422 C GLY A 913 11.999 -14.813 -2.952 1.00 0.00 C ATOM 423 O GLY A 913 10.774 -14.823 -3.077 1.00 0.00 O ATOM 0 H GLY A 913 13.575 -12.893 -3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.287 -14.622 -5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.476 -15.632 -4.264 1.00 0.00 H new ATOM 427 N THR A 914 12.605 -14.891 -1.771 1.00 0.00 N ATOM 428 CA THR A 914 11.849 -14.995 -0.529 1.00 0.00 C ATOM 429 C THR A 914 12.416 -14.066 0.538 1.00 0.00 C ATOM 430 O THR A 914 13.616 -14.081 0.816 1.00 0.00 O ATOM 431 CB THR A 914 11.850 -16.438 0.009 1.00 0.00 C ATOM 432 OG1 THR A 914 11.003 -16.532 1.160 1.00 0.00 O ATOM 433 CG2 THR A 914 13.259 -16.879 0.374 1.00 0.00 C ATOM 0 H THR A 914 13.618 -14.884 -1.649 1.00 0.00 H new ATOM 0 HA THR A 914 10.824 -14.701 -0.756 1.00 0.00 H new ATOM 0 HB THR A 914 11.472 -17.094 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.008 -17.453 1.495 1.00 0.00 H new ATOM 0 HG21 THR A 914 13.234 -17.901 0.751 1.00 0.00 H new ATOM 0 HG22 THR A 914 13.895 -16.834 -0.510 1.00 0.00 H new ATOM 0 HG23 THR A 914 13.659 -16.218 1.143 1.00 0.00 H new ATOM 441 N CYS A 915 11.546 -13.259 1.136 1.00 0.00 N ATOM 442 CA CYS A 915 11.959 -12.322 2.174 1.00 0.00 C ATOM 443 C CYS A 915 11.380 -12.722 3.528 1.00 0.00 C ATOM 444 O CYS A 915 10.240 -13.174 3.635 1.00 0.00 O ATOM 445 CB CYS A 915 11.515 -10.903 1.816 1.00 0.00 C ATOM 446 SG CYS A 915 11.501 -9.750 3.226 1.00 0.00 S ATOM 0 H CYS A 915 10.550 -13.235 0.919 1.00 0.00 H new ATOM 0 HA CYS A 915 13.047 -12.348 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.178 -10.510 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.515 -10.945 1.385 1.00 0.00 H new ATOM 0 HG CYS A 915 10.823 -8.687 2.910 1.00 0.00 H new ATOM 451 N PRO A 916 12.184 -12.551 4.589 1.00 0.00 N ATOM 452 CA PRO A 916 11.773 -12.887 5.955 1.00 0.00 C ATOM 453 C PRO A 916 10.705 -11.939 6.489 1.00 0.00 C ATOM 454 O PRO A 916 9.691 -12.375 7.032 1.00 0.00 O ATOM 455 CB PRO A 916 13.067 -12.743 6.760 1.00 0.00 C ATOM 456 CG PRO A 916 13.892 -11.778 5.981 1.00 0.00 C ATOM 457 CD PRO A 916 13.555 -12.018 4.535 1.00 0.00 C ATOM 0 HA PRO A 916 11.326 -13.880 6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 916 12.868 -12.373 7.766 1.00 0.00 H new ATOM 0 HB3 PRO A 916 13.575 -13.701 6.868 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.667 -10.751 6.269 1.00 0.00 H new ATOM 0 HG3 PRO A 916 14.955 -11.935 6.165 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.606 -11.098 3.952 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.244 -12.726 4.074 1.00 0.00 H new ATOM 465 N GLU A 917 10.941 -10.640 6.330 1.00 0.00 N ATOM 466 CA GLU A 917 9.998 -9.630 6.797 1.00 0.00 C ATOM 467 C GLU A 917 8.582 -9.949 6.325 1.00 0.00 C ATOM 468 O GLU A 917 7.677 -10.152 7.133 1.00 0.00 O ATOM 469 CB GLU A 917 10.413 -8.244 6.300 1.00 0.00 C ATOM 470 CG GLU A 917 11.834 -7.863 6.678 1.00 0.00 C ATOM 471 CD GLU A 917 12.085 -7.952 8.171 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.104 -7.902 8.942 1.00 0.00 O ATOM 473 OE2 GLU A 917 13.263 -8.074 8.568 1.00 0.00 O ATOM 0 H GLU A 917 11.776 -10.263 5.882 1.00 0.00 H new ATOM 0 HA GLU A 917 10.009 -9.635 7.887 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.313 -8.211 5.215 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.726 -7.501 6.706 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.532 -8.517 6.156 1.00 0.00 H new ATOM 0 HG3 GLU A 917 12.036 -6.847 6.339 1.00 0.00 H new ATOM 480 N GLY A 918 8.398 -9.990 5.009 1.00 0.00 N ATOM 481 CA GLY A 918 7.091 -10.283 4.451 1.00 0.00 C ATOM 482 C GLY A 918 6.327 -9.029 4.073 1.00 0.00 C ATOM 483 O GLY A 918 6.798 -8.226 3.269 1.00 0.00 O ATOM 0 H GLY A 918 9.131 -9.825 4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.209 -10.913 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.510 -10.854 5.175 1.00 0.00 H new ATOM 487 N ASN A 919 5.143 -8.861 4.654 1.00 0.00 N ATOM 488 CA ASN A 919 4.311 -7.697 4.372 1.00 0.00 C ATOM 489 C ASN A 919 4.693 -6.525 5.272 1.00 0.00 C ATOM 490 O ASN A 919 4.580 -5.365 4.878 1.00 0.00 O ATOM 491 CB ASN A 919 2.833 -8.042 4.564 1.00 0.00 C ATOM 492 CG ASN A 919 2.540 -8.577 5.952 1.00 0.00 C ATOM 493 OD1 ASN A 919 3.440 -9.035 6.656 1.00 0.00 O ATOM 494 ND2 ASN A 919 1.275 -8.521 6.353 1.00 0.00 N ATOM 0 H ASN A 919 4.738 -9.516 5.323 1.00 0.00 H new ATOM 0 HA ASN A 919 4.477 -7.405 3.335 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.229 -7.152 4.385 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.536 -8.783 3.822 1.00 0.00 H new ATOM 0 HD21 ASN A 919 1.017 -8.866 7.278 1.00 0.00 H new ATOM 0 HD22 ASN A 919 0.561 -8.133 5.736 1.00 0.00 H new ATOM 501 N SER A 920 5.145 -6.838 6.482 1.00 0.00 N ATOM 502 CA SER A 920 5.541 -5.812 7.439 1.00 0.00 C ATOM 503 C SER A 920 6.991 -5.392 7.217 1.00 0.00 C ATOM 504 O SER A 920 7.676 -4.970 8.149 1.00 0.00 O ATOM 505 CB SER A 920 5.358 -6.321 8.870 1.00 0.00 C ATOM 506 OG SER A 920 3.995 -6.594 9.144 1.00 0.00 O ATOM 0 H SER A 920 5.246 -7.794 6.823 1.00 0.00 H new ATOM 0 HA SER A 920 4.902 -4.942 7.286 1.00 0.00 H new ATOM 0 HB2 SER A 920 5.950 -7.225 9.016 1.00 0.00 H new ATOM 0 HB3 SER A 920 5.732 -5.578 9.574 1.00 0.00 H new ATOM 0 HG SER A 920 3.905 -6.919 10.064 1.00 0.00 H new ATOM 512 N CYS A 921 7.452 -5.511 5.977 1.00 0.00 N ATOM 513 CA CYS A 921 8.820 -5.145 5.630 1.00 0.00 C ATOM 514 C CYS A 921 8.943 -3.639 5.420 1.00 0.00 C ATOM 515 O CYS A 921 7.985 -2.975 5.022 1.00 0.00 O ATOM 516 CB CYS A 921 9.263 -5.886 4.367 1.00 0.00 C ATOM 517 SG CYS A 921 11.063 -5.864 4.086 1.00 0.00 S ATOM 0 H CYS A 921 6.898 -5.859 5.194 1.00 0.00 H new ATOM 0 HA CYS A 921 9.468 -5.432 6.458 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.928 -6.921 4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.766 -5.442 3.505 1.00 0.00 H new ATOM 0 HG CYS A 921 11.645 -5.219 5.053 1.00 0.00 H new ATOM 522 N LYS A 922 10.130 -3.105 5.689 1.00 0.00 N ATOM 523 CA LYS A 922 10.381 -1.678 5.529 1.00 0.00 C ATOM 524 C LYS A 922 10.645 -1.333 4.067 1.00 0.00 C ATOM 525 O LYS A 922 10.413 -0.204 3.633 1.00 0.00 O ATOM 526 CB LYS A 922 11.573 -1.249 6.388 1.00 0.00 C ATOM 527 CG LYS A 922 12.884 -1.894 5.975 1.00 0.00 C ATOM 528 CD LYS A 922 14.079 -1.092 6.463 1.00 0.00 C ATOM 529 CE LYS A 922 15.348 -1.930 6.470 1.00 0.00 C ATOM 530 NZ LYS A 922 15.540 -2.636 7.767 1.00 0.00 N ATOM 0 H LYS A 922 10.933 -3.640 6.019 1.00 0.00 H new ATOM 0 HA LYS A 922 9.492 -1.139 5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.678 -0.165 6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 922 11.368 -1.497 7.429 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.935 -2.906 6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.922 -1.980 4.889 1.00 0.00 H new ATOM 0 HD2 LYS A 922 14.220 -0.221 5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.882 -0.719 7.468 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.305 -2.660 5.662 1.00 0.00 H new ATOM 0 HE3 LYS A 922 16.208 -1.289 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 16.416 -3.196 7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 15.606 -1.938 8.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 14.732 -3.267 7.941 1.00 0.00 H new ATOM 544 N PHE A 923 11.131 -2.312 3.311 1.00 0.00 N ATOM 545 CA PHE A 923 11.426 -2.112 1.897 1.00 0.00 C ATOM 546 C PHE A 923 10.208 -2.436 1.036 1.00 0.00 C ATOM 547 O PHE A 923 9.256 -3.062 1.500 1.00 0.00 O ATOM 548 CB PHE A 923 12.610 -2.983 1.473 1.00 0.00 C ATOM 549 CG PHE A 923 13.944 -2.404 1.848 1.00 0.00 C ATOM 550 CD1 PHE A 923 14.288 -1.118 1.466 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.855 -3.147 2.582 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.515 -0.582 1.810 1.00 0.00 C ATOM 553 CE2 PHE A 923 16.083 -2.617 2.929 1.00 0.00 C ATOM 554 CZ PHE A 923 16.414 -1.333 2.541 1.00 0.00 C ATOM 0 H PHE A 923 11.329 -3.252 3.654 1.00 0.00 H new ATOM 0 HA PHE A 923 11.684 -1.063 1.750 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.509 -3.967 1.930 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.576 -3.128 0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.589 -0.527 0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.602 -4.152 2.886 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.770 0.423 1.507 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.783 -3.206 3.503 1.00 0.00 H new ATOM 0 HZ PHE A 923 17.374 -0.917 2.809 1.00 0.00 H new ATOM 564 N ALA A 924 10.247 -2.003 -0.220 1.00 0.00 N ATOM 565 CA ALA A 924 9.148 -2.247 -1.146 1.00 0.00 C ATOM 566 C ALA A 924 9.209 -3.664 -1.708 1.00 0.00 C ATOM 567 O ALA A 924 10.289 -4.190 -1.979 1.00 0.00 O ATOM 568 CB ALA A 924 9.174 -1.228 -2.276 1.00 0.00 C ATOM 0 H ALA A 924 11.028 -1.482 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 924 8.212 -2.141 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.348 -1.422 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 924 9.075 -0.224 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 924 10.118 -1.307 -2.815 1.00 0.00 H new ATOM 574 N HIS A 925 8.042 -4.278 -1.880 1.00 0.00 N ATOM 575 CA HIS A 925 7.962 -5.634 -2.409 1.00 0.00 C ATOM 576 C HIS A 925 7.322 -5.640 -3.794 1.00 0.00 C ATOM 577 O HIS A 925 6.098 -5.626 -3.922 1.00 0.00 O ATOM 578 CB HIS A 925 7.164 -6.529 -1.461 1.00 0.00 C ATOM 579 CG HIS A 925 7.976 -7.078 -0.328 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.634 -8.224 0.357 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.122 -6.632 0.236 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.533 -8.459 1.295 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.448 -7.507 1.243 1.00 0.00 N ATOM 0 H HIS A 925 7.139 -3.857 -1.660 1.00 0.00 H new ATOM 0 HA HIS A 925 8.976 -6.024 -2.495 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.328 -5.960 -1.055 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.740 -7.358 -2.028 1.00 0.00 H new ATOM 0 HD1 HIS A 925 6.814 -8.801 0.169 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.677 -5.752 -0.052 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.522 -9.288 1.987 1.00 0.00 H new ATOM 591 N GLY A 926 8.157 -5.662 -4.828 1.00 0.00 N ATOM 592 CA GLY A 926 7.654 -5.668 -6.189 1.00 0.00 C ATOM 593 C GLY A 926 7.588 -4.278 -6.789 1.00 0.00 C ATOM 594 O GLY A 926 7.015 -3.365 -6.197 1.00 0.00 O ATOM 0 H GLY A 926 9.174 -5.676 -4.747 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.295 -6.297 -6.807 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.660 -6.114 -6.204 1.00 0.00 H new ATOM 598 N ASN A 927 8.179 -4.116 -7.969 1.00 0.00 N ATOM 599 CA ASN A 927 8.187 -2.826 -8.649 1.00 0.00 C ATOM 600 C ASN A 927 6.805 -2.182 -8.609 1.00 0.00 C ATOM 601 O ASN A 927 6.666 -1.009 -8.263 1.00 0.00 O ATOM 602 CB ASN A 927 8.642 -2.995 -10.100 1.00 0.00 C ATOM 603 CG ASN A 927 10.027 -3.604 -10.205 1.00 0.00 C ATOM 604 OD1 ASN A 927 10.999 -3.058 -9.683 1.00 0.00 O ATOM 605 ND2 ASN A 927 10.122 -4.742 -10.883 1.00 0.00 N ATOM 0 H ASN A 927 8.658 -4.862 -8.474 1.00 0.00 H new ATOM 0 HA ASN A 927 8.888 -2.173 -8.129 1.00 0.00 H new ATOM 0 HB2 ASN A 927 7.929 -3.627 -10.630 1.00 0.00 H new ATOM 0 HB3 ASN A 927 8.637 -2.024 -10.595 1.00 0.00 H new ATOM 0 HD21 ASN A 927 11.028 -5.199 -10.988 1.00 0.00 H new ATOM 0 HD22 ASN A 927 9.289 -5.159 -11.299 1.00 0.00 H new ATOM 612 N ALA A 928 5.786 -2.957 -8.965 1.00 0.00 N ATOM 613 CA ALA A 928 4.415 -2.463 -8.967 1.00 0.00 C ATOM 614 C ALA A 928 4.034 -1.893 -7.605 1.00 0.00 C ATOM 615 O ALA A 928 3.516 -0.781 -7.511 1.00 0.00 O ATOM 616 CB ALA A 928 3.454 -3.574 -9.363 1.00 0.00 C ATOM 0 H ALA A 928 5.884 -3.930 -9.256 1.00 0.00 H new ATOM 0 HA ALA A 928 4.346 -1.659 -9.700 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.434 -3.191 -9.360 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.704 -3.933 -10.361 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.535 -4.396 -8.651 1.00 0.00 H new ATOM 622 N GLU A 929 4.295 -2.662 -6.553 1.00 0.00 N ATOM 623 CA GLU A 929 3.978 -2.232 -5.196 1.00 0.00 C ATOM 624 C GLU A 929 4.592 -0.867 -4.900 1.00 0.00 C ATOM 625 O GLU A 929 3.933 0.017 -4.350 1.00 0.00 O ATOM 626 CB GLU A 929 4.481 -3.260 -4.181 1.00 0.00 C ATOM 627 CG GLU A 929 3.797 -3.164 -2.828 1.00 0.00 C ATOM 628 CD GLU A 929 4.223 -4.269 -1.879 1.00 0.00 C ATOM 629 OE1 GLU A 929 3.646 -5.373 -1.959 1.00 0.00 O ATOM 630 OE2 GLU A 929 5.132 -4.029 -1.058 1.00 0.00 O ATOM 0 H GLU A 929 4.725 -3.585 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 929 2.894 -2.150 -5.113 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.330 -4.261 -4.585 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.555 -3.130 -4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 929 4.023 -2.197 -2.379 1.00 0.00 H new ATOM 0 HG3 GLU A 929 2.717 -3.206 -2.967 1.00 0.00 H new ATOM 637 N LEU A 930 5.857 -0.701 -5.269 1.00 0.00 N ATOM 638 CA LEU A 930 6.562 0.556 -5.044 1.00 0.00 C ATOM 639 C LEU A 930 5.785 1.729 -5.634 1.00 0.00 C ATOM 640 O LEU A 930 5.515 2.716 -4.949 1.00 0.00 O ATOM 641 CB LEU A 930 7.962 0.496 -5.657 1.00 0.00 C ATOM 642 CG LEU A 930 8.841 1.729 -5.443 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.466 1.705 -4.057 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.919 1.807 -6.514 1.00 0.00 C ATOM 0 H LEU A 930 6.416 -1.422 -5.726 1.00 0.00 H new ATOM 0 HA LEU A 930 6.650 0.707 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.480 -0.371 -5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.861 0.328 -6.729 1.00 0.00 H new ATOM 0 HG LEU A 930 8.214 2.617 -5.521 1.00 0.00 H new ATOM 0 HD11 LEU A 930 10.088 2.590 -3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.679 1.697 -3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 930 10.080 0.811 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.535 2.690 -6.346 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.543 0.915 -6.467 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.452 1.872 -7.497 1.00 0.00 H new ATOM 656 N HIS A 931 5.428 1.613 -6.909 1.00 0.00 N ATOM 657 CA HIS A 931 4.679 2.663 -7.592 1.00 0.00 C ATOM 658 C HIS A 931 3.633 3.274 -6.665 1.00 0.00 C ATOM 659 O HIS A 931 3.617 4.485 -6.446 1.00 0.00 O ATOM 660 CB HIS A 931 4.004 2.105 -8.845 1.00 0.00 C ATOM 661 CG HIS A 931 4.950 1.414 -9.778 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.534 0.543 -10.763 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.299 1.471 -9.873 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.586 0.093 -11.423 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.670 0.641 -10.903 1.00 0.00 N ATOM 0 H HIS A 931 5.645 0.803 -7.490 1.00 0.00 H new ATOM 0 HA HIS A 931 5.381 3.444 -7.885 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.225 1.404 -8.546 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.513 2.920 -9.377 1.00 0.00 H new ATOM 0 HD2 HIS A 931 6.960 2.059 -9.254 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.564 -0.604 -12.247 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.627 0.475 -11.215 1.00 0.00 H new ATOM 673 N GLU A 932 2.761 2.429 -6.125 1.00 0.00 N ATOM 674 CA GLU A 932 1.711 2.887 -5.223 1.00 0.00 C ATOM 675 C GLU A 932 2.308 3.544 -3.982 1.00 0.00 C ATOM 676 O GLU A 932 1.887 4.628 -3.577 1.00 0.00 O ATOM 677 CB GLU A 932 0.813 1.718 -4.814 1.00 0.00 C ATOM 678 CG GLU A 932 -0.119 1.250 -5.919 1.00 0.00 C ATOM 679 CD GLU A 932 0.538 0.251 -6.851 1.00 0.00 C ATOM 680 OE1 GLU A 932 0.718 -0.914 -6.440 1.00 0.00 O ATOM 681 OE2 GLU A 932 0.872 0.634 -7.992 1.00 0.00 O ATOM 0 H GLU A 932 2.761 1.424 -6.296 1.00 0.00 H new ATOM 0 HA GLU A 932 1.111 3.628 -5.752 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.439 0.883 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.218 2.013 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -1.006 0.798 -5.474 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.455 2.112 -6.495 1.00 0.00 H new ATOM 688 N TRP A 933 3.289 2.879 -3.383 1.00 0.00 N ATOM 689 CA TRP A 933 3.944 3.397 -2.187 1.00 0.00 C ATOM 690 C TRP A 933 4.362 4.850 -2.381 1.00 0.00 C ATOM 691 O TRP A 933 4.134 5.691 -1.512 1.00 0.00 O ATOM 692 CB TRP A 933 5.165 2.544 -1.839 1.00 0.00 C ATOM 693 CG TRP A 933 4.851 1.402 -0.921 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.624 0.845 -0.697 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.777 0.680 -0.103 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.733 -0.181 0.212 1.00 0.00 N ATOM 697 CE2 TRP A 933 5.044 -0.302 0.591 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.156 0.767 0.111 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.643 -1.188 1.481 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.749 -0.114 0.995 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.994 -1.081 1.671 1.00 0.00 C ATOM 0 H TRP A 933 3.648 1.981 -3.705 1.00 0.00 H new ATOM 0 HA TRP A 933 3.231 3.351 -1.364 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.599 2.152 -2.759 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.921 3.177 -1.374 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.704 1.163 -1.165 1.00 0.00 H new ATOM 0 HE1 TRP A 933 2.963 -0.758 0.549 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.747 1.509 -0.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 5.062 -1.934 2.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.814 -0.056 1.168 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.488 -1.755 2.355 1.00 0.00 H new ATOM 712 N GLU A 934 4.973 5.138 -3.526 1.00 0.00 N ATOM 713 CA GLU A 934 5.423 6.491 -3.832 1.00 0.00 C ATOM 714 C GLU A 934 4.299 7.500 -3.613 1.00 0.00 C ATOM 715 O GLU A 934 4.532 8.609 -3.134 1.00 0.00 O ATOM 716 CB GLU A 934 5.922 6.572 -5.276 1.00 0.00 C ATOM 717 CG GLU A 934 7.153 5.721 -5.543 1.00 0.00 C ATOM 718 CD GLU A 934 7.495 5.638 -7.018 1.00 0.00 C ATOM 719 OE1 GLU A 934 7.795 6.692 -7.617 1.00 0.00 O ATOM 720 OE2 GLU A 934 7.463 4.520 -7.573 1.00 0.00 O ATOM 0 H GLU A 934 5.168 4.453 -4.256 1.00 0.00 H new ATOM 0 HA GLU A 934 6.244 6.735 -3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.122 6.259 -5.946 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.150 7.611 -5.515 1.00 0.00 H new ATOM 0 HG2 GLU A 934 8.002 6.136 -5.000 1.00 0.00 H new ATOM 0 HG3 GLU A 934 6.987 4.716 -5.155 1.00 0.00 H new ATOM 727 N GLU A 935 3.080 7.106 -3.970 1.00 0.00 N ATOM 728 CA GLU A 935 1.921 7.977 -3.814 1.00 0.00 C ATOM 729 C GLU A 935 1.465 8.020 -2.358 1.00 0.00 C ATOM 730 O GLU A 935 1.327 9.093 -1.771 1.00 0.00 O ATOM 731 CB GLU A 935 0.773 7.500 -4.706 1.00 0.00 C ATOM 732 CG GLU A 935 1.173 7.304 -6.159 1.00 0.00 C ATOM 733 CD GLU A 935 0.026 7.553 -7.118 1.00 0.00 C ATOM 734 OE1 GLU A 935 -1.126 7.222 -6.767 1.00 0.00 O ATOM 735 OE2 GLU A 935 0.280 8.081 -8.221 1.00 0.00 O ATOM 0 H GLU A 935 2.870 6.191 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 935 2.211 8.983 -4.116 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.386 6.559 -4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 935 -0.040 8.224 -4.656 1.00 0.00 H new ATOM 0 HG2 GLU A 935 1.996 7.978 -6.400 1.00 0.00 H new ATOM 0 HG3 GLU A 935 1.543 6.288 -6.296 1.00 0.00 H new ATOM 742 N ARG A 936 1.231 6.845 -1.783 1.00 0.00 N ATOM 743 CA ARG A 936 0.788 6.747 -0.397 1.00 0.00 C ATOM 744 C ARG A 936 1.485 7.791 0.471 1.00 0.00 C ATOM 745 O ARG A 936 0.857 8.740 0.941 1.00 0.00 O ATOM 746 CB ARG A 936 1.064 5.346 0.151 1.00 0.00 C ATOM 747 CG ARG A 936 0.554 4.229 -0.745 1.00 0.00 C ATOM 748 CD ARG A 936 0.396 2.926 0.023 1.00 0.00 C ATOM 749 NE ARG A 936 -0.977 2.721 0.476 1.00 0.00 N ATOM 750 CZ ARG A 936 -2.019 2.653 -0.345 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.846 2.773 -1.654 1.00 0.00 N ATOM 752 NH2 ARG A 936 -3.238 2.464 0.144 1.00 0.00 N ATOM 0 H ARG A 936 1.341 5.948 -2.255 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.285 6.935 -0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 936 2.138 5.225 0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.601 5.252 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.405 4.517 -1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 936 1.246 4.082 -1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.697 2.092 -0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 936 1.065 2.929 0.884 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.145 2.625 1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -0.910 2.918 -2.034 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.648 2.720 -2.281 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.375 2.371 1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -4.038 2.412 -0.487 1.00 0.00 H new ATOM 766 N ARG A 937 2.784 7.608 0.679 1.00 0.00 N ATOM 767 CA ARG A 937 3.565 8.533 1.492 1.00 0.00 C ATOM 768 C ARG A 937 3.390 9.968 1.004 1.00 0.00 C ATOM 769 O ARG A 937 3.072 10.865 1.784 1.00 0.00 O ATOM 770 CB ARG A 937 5.046 8.149 1.459 1.00 0.00 C ATOM 771 CG ARG A 937 5.793 8.495 2.736 1.00 0.00 C ATOM 772 CD ARG A 937 7.288 8.254 2.590 1.00 0.00 C ATOM 773 NE ARG A 937 7.894 9.156 1.615 1.00 0.00 N ATOM 774 CZ ARG A 937 9.180 9.489 1.622 1.00 0.00 C ATOM 775 NH1 ARG A 937 9.991 8.996 2.549 1.00 0.00 N ATOM 776 NH2 ARG A 937 9.658 10.316 0.701 1.00 0.00 N ATOM 0 H ARG A 937 3.318 6.828 0.296 1.00 0.00 H new ATOM 0 HA ARG A 937 3.203 8.470 2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 937 5.131 7.078 1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.525 8.654 0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 937 5.615 9.540 2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 937 5.405 7.895 3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 937 7.773 8.387 3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 937 7.461 7.222 2.286 1.00 0.00 H new ATOM 0 HE ARG A 937 7.297 9.552 0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 937 9.627 8.360 3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 937 10.978 9.253 2.552 1.00 0.00 H new ATOM 0 HH21 ARG A 937 9.038 10.697 -0.014 1.00 0.00 H new ATOM 0 HH22 ARG A 937 10.646 10.571 0.708 1.00 0.00 H new ATOM 790 N ASP A 938 3.598 10.176 -0.292 1.00 0.00 N ATOM 791 CA ASP A 938 3.463 11.501 -0.885 1.00 0.00 C ATOM 792 C ASP A 938 2.169 12.170 -0.431 1.00 0.00 C ATOM 793 O ASP A 938 2.144 13.367 -0.147 1.00 0.00 O ATOM 794 CB ASP A 938 3.494 11.406 -2.411 1.00 0.00 C ATOM 795 CG ASP A 938 4.888 11.140 -2.946 1.00 0.00 C ATOM 796 OD1 ASP A 938 5.861 11.333 -2.188 1.00 0.00 O ATOM 797 OD2 ASP A 938 5.005 10.740 -4.123 1.00 0.00 O ATOM 0 H ASP A 938 3.861 9.444 -0.952 1.00 0.00 H new ATOM 0 HA ASP A 938 4.303 12.109 -0.550 1.00 0.00 H new ATOM 0 HB2 ASP A 938 2.825 10.609 -2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 938 3.115 12.335 -2.838 1.00 0.00 H new