USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 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 151:sc= 1.2 USER MOD Set 1.2: A 915 CYS SG : rot 180:sc= -2.22 USER MOD Set 1.3: A 921 CYS SG : rot -113:sc= -0.745 USER MOD Set 1.4: A 925 HIS : no HD1:sc= -4.29! K(o=-6.1!,f=-6.7) USER MOD Set 2.1: A 903 TYR OH : rot 180:sc= 0.366 USER MOD Set 2.2: A 922 LYS NZ :NH3+ -156:sc= 0.392 (180deg=0) USER MOD Single : A 897 HIS : no HD1:sc= 0 X(o=0,f=-0.00091) USER MOD Single : A 901 THR OG1 : rot -99:sc= 0.114 USER MOD Single : A 905 SER OG : rot 180:sc= 0 USER MOD Single : A 910 TYR OH : rot 180:sc= 0 USER MOD Single : A 911 MET CE :methyl 171:sc= -0.677 (180deg=-0.775) USER MOD Single : A 912 ASN : amide:sc= -1.28! K(o=-1.3!,f=-0.74) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 919 ASN : amide:sc= -1.43 K(o=-1.4,f=0.072) USER MOD Single : A 920 SER OG : rot 180:sc= 0 USER MOD Single : A 927 ASN : amide:sc= -0.444 X(o=-0.44,f=-0.19) USER MOD Single : A 931 HIS : no HD1:sc= -2.93 X(o=-2.9,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.362 -2.039 -1.619 1.00 0.00 N ATOM 156 CA HIS A 897 -1.124 -2.646 -1.144 1.00 0.00 C ATOM 157 C HIS A 897 -0.642 -1.966 0.134 1.00 0.00 C ATOM 158 O HIS A 897 -1.016 -0.829 0.423 1.00 0.00 O ATOM 159 CB HIS A 897 -0.042 -2.559 -2.221 1.00 0.00 C ATOM 160 CG HIS A 897 -0.281 -3.472 -3.384 1.00 0.00 C ATOM 161 ND1 HIS A 897 -0.604 -3.017 -4.644 1.00 0.00 N ATOM 162 CD2 HIS A 897 -0.240 -4.823 -3.473 1.00 0.00 C ATOM 163 CE1 HIS A 897 -0.753 -4.047 -5.458 1.00 0.00 C ATOM 164 NE2 HIS A 897 -0.537 -5.155 -4.771 1.00 0.00 N ATOM 0 HA HIS A 897 -1.323 -3.695 -0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 897 0.018 -1.532 -2.582 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.923 -2.797 -1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 897 -0.015 -5.511 -2.671 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -1.008 -3.993 -6.506 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -0.583 -6.103 -5.145 1.00 0.00 H new ATOM 172 N ARG A 898 0.190 -2.669 0.896 1.00 0.00 N ATOM 173 CA ARG A 898 0.721 -2.134 2.143 1.00 0.00 C ATOM 174 C ARG A 898 1.165 -0.684 1.968 1.00 0.00 C ATOM 175 O ARG A 898 1.283 -0.192 0.845 1.00 0.00 O ATOM 176 CB ARG A 898 1.898 -2.983 2.627 1.00 0.00 C ATOM 177 CG ARG A 898 1.485 -4.153 3.505 1.00 0.00 C ATOM 178 CD ARG A 898 1.174 -5.389 2.676 1.00 0.00 C ATOM 179 NE ARG A 898 0.166 -6.234 3.311 1.00 0.00 N ATOM 180 CZ ARG A 898 -1.115 -5.898 3.416 1.00 0.00 C ATOM 181 NH1 ARG A 898 -1.541 -4.740 2.930 1.00 0.00 N ATOM 182 NH2 ARG A 898 -1.972 -6.720 4.007 1.00 0.00 N ATOM 0 H ARG A 898 0.511 -3.611 0.671 1.00 0.00 H new ATOM 0 HA ARG A 898 -0.073 -2.166 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 898 2.441 -3.363 1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.588 -2.349 3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.284 -4.379 4.211 1.00 0.00 H new ATOM 0 HG3 ARG A 898 0.609 -3.877 4.092 1.00 0.00 H new ATOM 0 HD2 ARG A 898 0.823 -5.085 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 898 2.088 -5.964 2.526 1.00 0.00 H new ATOM 0 HE ARG A 898 0.462 -7.131 3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 898 -0.885 -4.106 2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -2.525 -4.484 3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -1.648 -7.612 4.382 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -2.955 -6.461 4.087 1.00 0.00 H new ATOM 196 N PHE A 899 1.408 -0.006 3.084 1.00 0.00 N ATOM 197 CA PHE A 899 1.836 1.387 3.054 1.00 0.00 C ATOM 198 C PHE A 899 3.354 1.492 3.164 1.00 0.00 C ATOM 199 O PHE A 899 3.998 0.771 3.927 1.00 0.00 O ATOM 200 CB PHE A 899 1.176 2.171 4.191 1.00 0.00 C ATOM 201 CG PHE A 899 1.378 3.656 4.092 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.636 4.210 4.262 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.309 4.497 3.830 1.00 0.00 C ATOM 204 CE1 PHE A 899 2.826 5.576 4.172 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.493 5.864 3.737 1.00 0.00 C ATOM 206 CZ PHE A 899 1.752 6.404 3.910 1.00 0.00 C ATOM 0 H PHE A 899 1.316 -0.399 4.021 1.00 0.00 H new ATOM 0 HA PHE A 899 1.527 1.815 2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.107 1.957 4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.576 1.821 5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.479 3.567 4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.679 4.080 3.697 1.00 0.00 H new ATOM 0 HE1 PHE A 899 3.812 5.995 4.306 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.348 6.509 3.529 1.00 0.00 H new ATOM 0 HZ PHE A 899 1.897 7.472 3.841 1.00 0.00 H new ATOM 216 N PRO A 900 3.942 2.411 2.383 1.00 0.00 N ATOM 217 CA PRO A 900 5.391 2.632 2.373 1.00 0.00 C ATOM 218 C PRO A 900 5.888 3.271 3.666 1.00 0.00 C ATOM 219 O PRO A 900 5.885 4.494 3.809 1.00 0.00 O ATOM 220 CB PRO A 900 5.596 3.585 1.193 1.00 0.00 C ATOM 221 CG PRO A 900 4.294 4.295 1.048 1.00 0.00 C ATOM 222 CD PRO A 900 3.236 3.305 1.450 1.00 0.00 C ATOM 0 HA PRO A 900 5.946 1.698 2.285 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.409 4.285 1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.853 3.040 0.284 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.260 5.181 1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.145 4.631 0.022 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.388 3.795 1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.847 2.761 0.589 1.00 0.00 H new ATOM 230 N THR A 901 6.316 2.435 4.607 1.00 0.00 N ATOM 231 CA THR A 901 6.816 2.917 5.888 1.00 0.00 C ATOM 232 C THR A 901 7.510 4.266 5.735 1.00 0.00 C ATOM 233 O THR A 901 7.411 5.128 6.607 1.00 0.00 O ATOM 234 CB THR A 901 7.801 1.915 6.520 1.00 0.00 C ATOM 235 OG1 THR A 901 8.984 1.820 5.720 1.00 0.00 O ATOM 236 CG2 THR A 901 7.162 0.541 6.656 1.00 0.00 C ATOM 0 H THR A 901 6.326 1.420 4.505 1.00 0.00 H new ATOM 0 HA THR A 901 5.952 3.028 6.543 1.00 0.00 H new ATOM 0 HB THR A 901 8.064 2.276 7.514 1.00 0.00 H new ATOM 0 HG1 THR A 901 8.930 1.025 5.149 1.00 0.00 H new ATOM 0 HG21 THR A 901 7.876 -0.150 7.105 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.278 0.612 7.290 1.00 0.00 H new ATOM 0 HG23 THR A 901 6.873 0.175 5.671 1.00 0.00 H new ATOM 244 N GLY A 902 8.212 4.442 4.619 1.00 0.00 N ATOM 245 CA GLY A 902 8.911 5.689 4.372 1.00 0.00 C ATOM 246 C GLY A 902 10.080 5.520 3.422 1.00 0.00 C ATOM 247 O GLY A 902 10.606 6.500 2.894 1.00 0.00 O ATOM 0 H GLY A 902 8.309 3.743 3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.213 6.417 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.271 6.094 5.318 1.00 0.00 H new ATOM 251 N TYR A 903 10.488 4.275 3.205 1.00 0.00 N ATOM 252 CA TYR A 903 11.605 3.982 2.315 1.00 0.00 C ATOM 253 C TYR A 903 11.134 3.867 0.869 1.00 0.00 C ATOM 254 O TYR A 903 10.287 3.034 0.544 1.00 0.00 O ATOM 255 CB TYR A 903 12.298 2.686 2.742 1.00 0.00 C ATOM 256 CG TYR A 903 12.992 2.784 4.082 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.263 2.849 5.262 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.379 2.811 4.166 1.00 0.00 C ATOM 259 CE1 TYR A 903 12.893 2.939 6.488 1.00 0.00 C ATOM 260 CE2 TYR A 903 15.018 2.899 5.388 1.00 0.00 C ATOM 261 CZ TYR A 903 14.271 2.964 6.545 1.00 0.00 C ATOM 262 OH TYR A 903 14.903 3.052 7.764 1.00 0.00 O ATOM 0 H TYR A 903 10.062 3.453 3.633 1.00 0.00 H new ATOM 0 HA TYR A 903 12.316 4.806 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.560 1.885 2.782 1.00 0.00 H new ATOM 0 HB3 TYR A 903 13.029 2.408 1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.184 2.829 5.220 1.00 0.00 H new ATOM 0 HD2 TYR A 903 14.967 2.762 3.261 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.310 2.989 7.396 1.00 0.00 H new ATOM 0 HE2 TYR A 903 16.097 2.917 5.437 1.00 0.00 H new ATOM 0 HH TYR A 903 15.874 3.057 7.630 1.00 0.00 H new ATOM 272 N PHE A 904 11.689 4.709 0.004 1.00 0.00 N ATOM 273 CA PHE A 904 11.327 4.704 -1.409 1.00 0.00 C ATOM 274 C PHE A 904 12.264 3.803 -2.207 1.00 0.00 C ATOM 275 O PHE A 904 12.980 4.266 -3.095 1.00 0.00 O ATOM 276 CB PHE A 904 11.364 6.126 -1.972 1.00 0.00 C ATOM 277 CG PHE A 904 11.277 6.179 -3.471 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.333 5.427 -4.150 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.140 6.982 -4.200 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.250 5.474 -5.529 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.061 7.034 -5.579 1.00 0.00 C ATOM 282 CZ PHE A 904 11.115 6.278 -6.244 1.00 0.00 C ATOM 0 H PHE A 904 12.392 5.404 0.257 1.00 0.00 H new ATOM 0 HA PHE A 904 10.313 4.313 -1.498 1.00 0.00 H new ATOM 0 HB2 PHE A 904 10.539 6.698 -1.548 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.286 6.611 -1.652 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.654 4.796 -3.596 1.00 0.00 H new ATOM 0 HD2 PHE A 904 12.882 7.574 -3.685 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.509 4.882 -6.046 1.00 0.00 H new ATOM 0 HE2 PHE A 904 12.738 7.665 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 904 11.052 6.316 -7.322 1.00 0.00 H new ATOM 292 N SER A 905 12.255 2.514 -1.884 1.00 0.00 N ATOM 293 CA SER A 905 13.107 1.548 -2.568 1.00 0.00 C ATOM 294 C SER A 905 12.505 0.147 -2.498 1.00 0.00 C ATOM 295 O SER A 905 11.474 -0.066 -1.859 1.00 0.00 O ATOM 296 CB SER A 905 14.507 1.545 -1.951 1.00 0.00 C ATOM 297 OG SER A 905 15.489 1.214 -2.917 1.00 0.00 O ATOM 0 H SER A 905 11.667 2.114 -1.153 1.00 0.00 H new ATOM 0 HA SER A 905 13.179 1.842 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.724 2.526 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 905 14.544 0.829 -1.130 1.00 0.00 H new ATOM 0 HG SER A 905 16.375 1.221 -2.498 1.00 0.00 H new ATOM 303 N ILE A 906 13.157 -0.803 -3.160 1.00 0.00 N ATOM 304 CA ILE A 906 12.688 -2.183 -3.173 1.00 0.00 C ATOM 305 C ILE A 906 13.472 -3.039 -2.184 1.00 0.00 C ATOM 306 O ILE A 906 14.624 -2.744 -1.868 1.00 0.00 O ATOM 307 CB ILE A 906 12.804 -2.804 -4.577 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.732 -2.226 -5.504 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.682 -4.319 -4.498 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.383 -2.894 -5.359 1.00 0.00 C ATOM 0 H ILE A 906 14.011 -0.642 -3.694 1.00 0.00 H new ATOM 0 HA ILE A 906 11.638 -2.162 -2.880 1.00 0.00 H new ATOM 0 HB ILE A 906 13.784 -2.559 -4.987 1.00 0.00 H new ATOM 0 HG12 ILE A 906 11.624 -1.160 -5.301 1.00 0.00 H new ATOM 0 HG13 ILE A 906 12.067 -2.322 -6.537 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.766 -4.743 -5.498 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.478 -4.716 -3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.715 -4.584 -4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 906 9.673 -2.433 -6.046 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.476 -3.955 -5.590 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.027 -2.776 -4.336 1.00 0.00 H new ATOM 322 N CYS A 907 12.839 -4.103 -1.700 1.00 0.00 N ATOM 323 CA CYS A 907 13.477 -5.005 -0.748 1.00 0.00 C ATOM 324 C CYS A 907 14.316 -6.054 -1.471 1.00 0.00 C ATOM 325 O CYS A 907 13.834 -6.733 -2.377 1.00 0.00 O ATOM 326 CB CYS A 907 12.422 -5.691 0.122 1.00 0.00 C ATOM 327 SG CYS A 907 13.085 -6.435 1.647 1.00 0.00 S ATOM 0 H CYS A 907 11.885 -4.362 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 907 14.136 -4.414 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.657 -4.962 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 907 11.932 -6.468 -0.465 1.00 0.00 H new ATOM 0 HG CYS A 907 12.167 -6.428 2.568 1.00 0.00 H new ATOM 332 N ASP A 908 15.575 -6.180 -1.064 1.00 0.00 N ATOM 333 CA ASP A 908 16.482 -7.147 -1.671 1.00 0.00 C ATOM 334 C ASP A 908 16.100 -8.571 -1.279 1.00 0.00 C ATOM 335 O ASP A 908 16.326 -9.516 -2.035 1.00 0.00 O ATOM 336 CB ASP A 908 17.924 -6.859 -1.252 1.00 0.00 C ATOM 337 CG ASP A 908 18.625 -5.910 -2.204 1.00 0.00 C ATOM 338 OD1 ASP A 908 18.010 -4.894 -2.588 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.789 -6.185 -2.566 1.00 0.00 O ATOM 0 H ASP A 908 15.990 -5.624 -0.316 1.00 0.00 H new ATOM 0 HA ASP A 908 16.401 -7.053 -2.754 1.00 0.00 H new ATOM 0 HB2 ASP A 908 17.930 -6.433 -0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.479 -7.796 -1.203 1.00 0.00 H new ATOM 344 N ARG A 909 15.521 -8.717 -0.091 1.00 0.00 N ATOM 345 CA ARG A 909 15.110 -10.026 0.402 1.00 0.00 C ATOM 346 C ARG A 909 13.919 -10.557 -0.391 1.00 0.00 C ATOM 347 O ARG A 909 13.842 -11.749 -0.691 1.00 0.00 O ATOM 348 CB ARG A 909 14.751 -9.945 1.887 1.00 0.00 C ATOM 349 CG ARG A 909 15.808 -9.253 2.732 1.00 0.00 C ATOM 350 CD ARG A 909 17.103 -10.050 2.769 1.00 0.00 C ATOM 351 NE ARG A 909 18.254 -9.210 3.088 1.00 0.00 N ATOM 352 CZ ARG A 909 19.502 -9.513 2.748 1.00 0.00 C ATOM 353 NH1 ARG A 909 19.758 -10.630 2.081 1.00 0.00 N ATOM 354 NH2 ARG A 909 20.496 -8.698 3.074 1.00 0.00 N ATOM 0 H ARG A 909 15.326 -7.945 0.547 1.00 0.00 H new ATOM 0 HA ARG A 909 15.946 -10.713 0.273 1.00 0.00 H new ATOM 0 HB2 ARG A 909 13.806 -9.413 1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.595 -10.953 2.270 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.003 -8.259 2.330 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.433 -9.119 3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.018 -10.845 3.510 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.261 -10.530 1.803 1.00 0.00 H new ATOM 0 HE ARG A 909 18.091 -8.343 3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 909 18.996 -11.259 1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 909 20.717 -10.860 1.821 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.303 -7.837 3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 909 21.454 -8.932 2.812 1.00 0.00 H new ATOM 368 N TYR A 910 12.994 -9.665 -0.727 1.00 0.00 N ATOM 369 CA TYR A 910 11.806 -10.044 -1.483 1.00 0.00 C ATOM 370 C TYR A 910 12.143 -10.264 -2.954 1.00 0.00 C ATOM 371 O TYR A 910 11.762 -11.274 -3.546 1.00 0.00 O ATOM 372 CB TYR A 910 10.727 -8.968 -1.351 1.00 0.00 C ATOM 373 CG TYR A 910 9.488 -9.249 -2.171 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.567 -10.207 -1.769 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.240 -8.556 -3.350 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.434 -10.468 -2.515 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.109 -8.808 -4.102 1.00 0.00 C ATOM 378 CZ TYR A 910 7.210 -9.765 -3.681 1.00 0.00 C ATOM 379 OH TYR A 910 6.083 -10.021 -4.428 1.00 0.00 O ATOM 0 H TYR A 910 13.044 -8.675 -0.488 1.00 0.00 H new ATOM 0 HA TYR A 910 11.429 -10.980 -1.072 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.445 -8.875 -0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.144 -8.008 -1.655 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.739 -10.758 -0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 910 9.944 -7.808 -3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.728 -11.217 -2.188 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.930 -8.259 -5.014 1.00 0.00 H new ATOM 0 HH TYR A 910 6.075 -9.440 -5.217 1.00 0.00 H new ATOM 389 N MET A 911 12.862 -9.311 -3.538 1.00 0.00 N ATOM 390 CA MET A 911 13.254 -9.401 -4.940 1.00 0.00 C ATOM 391 C MET A 911 14.038 -10.682 -5.205 1.00 0.00 C ATOM 392 O MET A 911 13.766 -11.399 -6.168 1.00 0.00 O ATOM 393 CB MET A 911 14.093 -8.185 -5.336 1.00 0.00 C ATOM 394 CG MET A 911 13.266 -7.011 -5.836 1.00 0.00 C ATOM 395 SD MET A 911 12.479 -7.343 -7.424 1.00 0.00 S ATOM 396 CE MET A 911 10.753 -7.374 -6.946 1.00 0.00 C ATOM 0 H MET A 911 13.185 -8.468 -3.063 1.00 0.00 H new ATOM 0 HA MET A 911 12.347 -9.420 -5.544 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.681 -7.864 -4.476 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.799 -8.479 -6.113 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.500 -6.771 -5.098 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.906 -6.134 -5.928 1.00 0.00 H new ATOM 0 HE1 MET A 911 10.129 -7.409 -7.839 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.561 -8.255 -6.334 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.518 -6.476 -6.374 1.00 0.00 H new ATOM 406 N ASN A 912 15.011 -10.964 -4.345 1.00 0.00 N ATOM 407 CA ASN A 912 15.834 -12.159 -4.487 1.00 0.00 C ATOM 408 C ASN A 912 14.966 -13.398 -4.686 1.00 0.00 C ATOM 409 O ASN A 912 15.275 -14.261 -5.506 1.00 0.00 O ATOM 410 CB ASN A 912 16.726 -12.339 -3.257 1.00 0.00 C ATOM 411 CG ASN A 912 18.063 -11.640 -3.404 1.00 0.00 C ATOM 412 OD1 ASN A 912 19.118 -12.254 -3.245 1.00 0.00 O ATOM 413 ND2 ASN A 912 18.024 -10.348 -3.710 1.00 0.00 N ATOM 0 H ASN A 912 15.249 -10.381 -3.542 1.00 0.00 H new ATOM 0 HA ASN A 912 16.463 -12.033 -5.368 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.211 -11.951 -2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.892 -13.402 -3.085 1.00 0.00 H new ATOM 0 HD21 ASN A 912 18.892 -9.824 -3.823 1.00 0.00 H new ATOM 0 HD22 ASN A 912 17.126 -9.880 -3.832 1.00 0.00 H new ATOM 420 N GLY A 913 13.876 -13.477 -3.928 1.00 0.00 N ATOM 421 CA GLY A 913 12.979 -14.613 -4.036 1.00 0.00 C ATOM 422 C GLY A 913 12.132 -14.803 -2.794 1.00 0.00 C ATOM 423 O GLY A 913 10.921 -15.012 -2.883 1.00 0.00 O ATOM 0 H GLY A 913 13.599 -12.775 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.327 -14.477 -4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.562 -15.516 -4.216 1.00 0.00 H new ATOM 427 N THR A 914 12.768 -14.731 -1.628 1.00 0.00 N ATOM 428 CA THR A 914 12.066 -14.899 -0.362 1.00 0.00 C ATOM 429 C THR A 914 12.579 -13.917 0.685 1.00 0.00 C ATOM 430 O THR A 914 13.784 -13.806 0.909 1.00 0.00 O ATOM 431 CB THR A 914 12.216 -16.334 0.177 1.00 0.00 C ATOM 432 OG1 THR A 914 11.408 -16.504 1.347 1.00 0.00 O ATOM 433 CG2 THR A 914 13.669 -16.637 0.511 1.00 0.00 C ATOM 0 H THR A 914 13.769 -14.557 -1.535 1.00 0.00 H new ATOM 0 HA THR A 914 11.012 -14.701 -0.556 1.00 0.00 H new ATOM 0 HB THR A 914 11.885 -17.026 -0.597 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.507 -17.419 1.683 1.00 0.00 H new ATOM 0 HG21 THR A 914 13.750 -17.656 0.890 1.00 0.00 H new ATOM 0 HG22 THR A 914 14.278 -16.534 -0.387 1.00 0.00 H new ATOM 0 HG23 THR A 914 14.021 -15.938 1.270 1.00 0.00 H new ATOM 441 N CYS A 915 11.656 -13.207 1.326 1.00 0.00 N ATOM 442 CA CYS A 915 12.014 -12.235 2.351 1.00 0.00 C ATOM 443 C CYS A 915 11.434 -12.633 3.705 1.00 0.00 C ATOM 444 O CYS A 915 10.313 -13.132 3.806 1.00 0.00 O ATOM 445 CB CYS A 915 11.515 -10.842 1.959 1.00 0.00 C ATOM 446 SG CYS A 915 11.435 -9.664 3.346 1.00 0.00 S ATOM 0 H CYS A 915 10.654 -13.287 1.153 1.00 0.00 H new ATOM 0 HA CYS A 915 13.101 -12.215 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.171 -10.436 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.523 -10.934 1.517 1.00 0.00 H new ATOM 0 HG CYS A 915 11.004 -8.515 2.916 1.00 0.00 H new ATOM 451 N PRO A 916 12.214 -12.407 4.772 1.00 0.00 N ATOM 452 CA PRO A 916 11.799 -12.734 6.140 1.00 0.00 C ATOM 453 C PRO A 916 10.684 -11.823 6.640 1.00 0.00 C ATOM 454 O PRO A 916 9.711 -12.287 7.235 1.00 0.00 O ATOM 455 CB PRO A 916 13.074 -12.518 6.959 1.00 0.00 C ATOM 456 CG PRO A 916 13.868 -11.533 6.172 1.00 0.00 C ATOM 457 CD PRO A 916 13.562 -11.815 4.727 1.00 0.00 C ATOM 0 HA PRO A 916 11.395 -13.744 6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 916 12.845 -12.137 7.954 1.00 0.00 H new ATOM 0 HB3 PRO A 916 13.621 -13.451 7.093 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.595 -10.511 6.437 1.00 0.00 H new ATOM 0 HG3 PRO A 916 14.934 -11.641 6.374 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.581 -10.905 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.287 -12.501 4.289 1.00 0.00 H new ATOM 465 N GLU A 917 10.831 -10.525 6.395 1.00 0.00 N ATOM 466 CA GLU A 917 9.835 -9.549 6.822 1.00 0.00 C ATOM 467 C GLU A 917 8.452 -9.916 6.291 1.00 0.00 C ATOM 468 O GLU A 917 7.509 -10.102 7.059 1.00 0.00 O ATOM 469 CB GLU A 917 10.222 -8.148 6.343 1.00 0.00 C ATOM 470 CG GLU A 917 11.615 -7.722 6.775 1.00 0.00 C ATOM 471 CD GLU A 917 11.693 -7.389 8.252 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.083 -8.125 9.058 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.361 -6.395 8.603 1.00 0.00 O ATOM 0 H GLU A 917 11.630 -10.125 5.903 1.00 0.00 H new ATOM 0 HA GLU A 917 9.801 -9.556 7.911 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.162 -8.115 5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.497 -7.429 6.724 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.321 -8.521 6.549 1.00 0.00 H new ATOM 0 HG3 GLU A 917 11.921 -6.852 6.194 1.00 0.00 H new ATOM 480 N GLY A 918 8.340 -10.016 4.970 1.00 0.00 N ATOM 481 CA GLY A 918 7.069 -10.359 4.357 1.00 0.00 C ATOM 482 C GLY A 918 6.241 -9.136 4.016 1.00 0.00 C ATOM 483 O GLY A 918 6.579 -8.385 3.102 1.00 0.00 O ATOM 0 H GLY A 918 9.106 -9.866 4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.250 -10.936 3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.504 -10.999 5.034 1.00 0.00 H new ATOM 487 N ASN A 919 5.153 -8.936 4.752 1.00 0.00 N ATOM 488 CA ASN A 919 4.272 -7.797 4.521 1.00 0.00 C ATOM 489 C ASN A 919 4.652 -6.625 5.421 1.00 0.00 C ATOM 490 O ASN A 919 4.513 -5.464 5.037 1.00 0.00 O ATOM 491 CB ASN A 919 2.815 -8.193 4.768 1.00 0.00 C ATOM 492 CG ASN A 919 2.576 -8.655 6.193 1.00 0.00 C ATOM 493 OD1 ASN A 919 2.044 -7.911 7.017 1.00 0.00 O ATOM 494 ND2 ASN A 919 2.967 -9.889 6.488 1.00 0.00 N ATOM 0 H ASN A 919 4.860 -9.548 5.514 1.00 0.00 H new ATOM 0 HA ASN A 919 4.385 -7.487 3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.168 -7.343 4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.536 -8.990 4.079 1.00 0.00 H new ATOM 0 HD21 ASN A 919 2.831 -10.256 7.430 1.00 0.00 H new ATOM 0 HD22 ASN A 919 3.404 -10.470 5.773 1.00 0.00 H new ATOM 501 N SER A 920 5.133 -6.938 6.620 1.00 0.00 N ATOM 502 CA SER A 920 5.530 -5.911 7.576 1.00 0.00 C ATOM 503 C SER A 920 6.957 -5.442 7.308 1.00 0.00 C ATOM 504 O SER A 920 7.683 -5.067 8.230 1.00 0.00 O ATOM 505 CB SER A 920 5.417 -6.445 9.006 1.00 0.00 C ATOM 506 OG SER A 920 5.127 -5.400 9.918 1.00 0.00 O ATOM 0 H SER A 920 5.257 -7.894 6.952 1.00 0.00 H new ATOM 0 HA SER A 920 4.858 -5.061 7.459 1.00 0.00 H new ATOM 0 HB2 SER A 920 4.634 -7.202 9.054 1.00 0.00 H new ATOM 0 HB3 SER A 920 6.350 -6.932 9.291 1.00 0.00 H new ATOM 0 HG SER A 920 5.058 -5.766 10.824 1.00 0.00 H new ATOM 512 N CYS A 921 7.353 -5.467 6.040 1.00 0.00 N ATOM 513 CA CYS A 921 8.693 -5.046 5.648 1.00 0.00 C ATOM 514 C CYS A 921 8.761 -3.530 5.489 1.00 0.00 C ATOM 515 O CYS A 921 7.745 -2.871 5.262 1.00 0.00 O ATOM 516 CB CYS A 921 9.102 -5.726 4.341 1.00 0.00 C ATOM 517 SG CYS A 921 10.900 -5.761 4.052 1.00 0.00 S ATOM 0 H CYS A 921 6.765 -5.775 5.266 1.00 0.00 H new ATOM 0 HA CYS A 921 9.386 -5.343 6.436 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.725 -6.749 4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.621 -5.210 3.510 1.00 0.00 H new ATOM 0 HG CYS A 921 11.190 -5.010 3.031 1.00 0.00 H new ATOM 522 N LYS A 922 9.965 -2.981 5.608 1.00 0.00 N ATOM 523 CA LYS A 922 10.169 -1.544 5.476 1.00 0.00 C ATOM 524 C LYS A 922 10.406 -1.159 4.019 1.00 0.00 C ATOM 525 O LYS A 922 10.118 -0.035 3.608 1.00 0.00 O ATOM 526 CB LYS A 922 11.355 -1.094 6.332 1.00 0.00 C ATOM 527 CG LYS A 922 12.693 -1.617 5.840 1.00 0.00 C ATOM 528 CD LYS A 922 13.760 -1.521 6.917 1.00 0.00 C ATOM 529 CE LYS A 922 14.427 -0.154 6.921 1.00 0.00 C ATOM 530 NZ LYS A 922 15.192 0.087 8.176 1.00 0.00 N ATOM 0 H LYS A 922 10.816 -3.511 5.796 1.00 0.00 H new ATOM 0 HA LYS A 922 9.266 -1.042 5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.385 -0.005 6.352 1.00 0.00 H new ATOM 0 HB3 LYS A 922 11.199 -1.427 7.358 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.585 -2.655 5.525 1.00 0.00 H new ATOM 0 HG3 LYS A 922 13.007 -1.049 4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.312 -1.711 7.892 1.00 0.00 H new ATOM 0 HD3 LYS A 922 14.512 -2.293 6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.098 -0.075 6.066 1.00 0.00 H new ATOM 0 HE3 LYS A 922 13.669 0.620 6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 15.283 1.111 8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 14.689 -0.345 8.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 16.138 -0.336 8.092 1.00 0.00 H new ATOM 544 N PHE A 923 10.931 -2.101 3.241 1.00 0.00 N ATOM 545 CA PHE A 923 11.206 -1.860 1.830 1.00 0.00 C ATOM 546 C PHE A 923 10.016 -2.269 0.966 1.00 0.00 C ATOM 547 O PHE A 923 9.112 -2.966 1.427 1.00 0.00 O ATOM 548 CB PHE A 923 12.455 -2.629 1.394 1.00 0.00 C ATOM 549 CG PHE A 923 13.733 -2.045 1.922 1.00 0.00 C ATOM 550 CD1 PHE A 923 14.187 -0.815 1.473 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.482 -2.726 2.869 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.363 -0.274 1.958 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.659 -2.190 3.358 1.00 0.00 C ATOM 554 CZ PHE A 923 16.100 -0.963 2.901 1.00 0.00 C ATOM 0 H PHE A 923 11.174 -3.037 3.564 1.00 0.00 H new ATOM 0 HA PHE A 923 11.379 -0.792 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.371 -3.663 1.730 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.497 -2.650 0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.615 -0.272 0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.142 -3.686 3.229 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.705 0.686 1.600 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.233 -2.730 4.096 1.00 0.00 H new ATOM 0 HZ PHE A 923 17.020 -0.543 3.281 1.00 0.00 H new ATOM 564 N ALA A 924 10.024 -1.831 -0.288 1.00 0.00 N ATOM 565 CA ALA A 924 8.948 -2.152 -1.217 1.00 0.00 C ATOM 566 C ALA A 924 9.058 -3.591 -1.709 1.00 0.00 C ATOM 567 O ALA A 924 10.147 -4.164 -1.743 1.00 0.00 O ATOM 568 CB ALA A 924 8.960 -1.187 -2.393 1.00 0.00 C ATOM 0 H ALA A 924 10.764 -1.252 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 924 8.001 -2.049 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.151 -1.439 -3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 924 8.824 -0.169 -2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 924 9.914 -1.261 -2.915 1.00 0.00 H new ATOM 574 N HIS A 925 7.924 -4.170 -2.090 1.00 0.00 N ATOM 575 CA HIS A 925 7.894 -5.543 -2.581 1.00 0.00 C ATOM 576 C HIS A 925 7.280 -5.608 -3.976 1.00 0.00 C ATOM 577 O HIS A 925 6.059 -5.580 -4.130 1.00 0.00 O ATOM 578 CB HIS A 925 7.103 -6.432 -1.621 1.00 0.00 C ATOM 579 CG HIS A 925 7.900 -6.898 -0.442 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.631 -8.070 0.233 1.00 0.00 N ATOM 581 CD2 HIS A 925 8.965 -6.343 0.181 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.495 -8.214 1.221 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.316 -7.180 1.212 1.00 0.00 N ATOM 0 H HIS A 925 7.014 -3.710 -2.068 1.00 0.00 H new ATOM 0 HA HIS A 925 8.920 -5.905 -2.638 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.231 -5.883 -1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.733 -7.301 -2.165 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.449 -5.414 -0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.525 -9.038 1.918 1.00 0.00 H new ATOM 0 HE2 HIS A 925 10.085 -7.028 1.864 1.00 0.00 H new ATOM 591 N GLY A 926 8.135 -5.693 -4.991 1.00 0.00 N ATOM 592 CA GLY A 926 7.658 -5.760 -6.360 1.00 0.00 C ATOM 593 C GLY A 926 7.574 -4.394 -7.011 1.00 0.00 C ATOM 594 O GLY A 926 6.980 -3.470 -6.457 1.00 0.00 O ATOM 0 H GLY A 926 9.150 -5.717 -4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.324 -6.397 -6.943 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.674 -6.228 -6.376 1.00 0.00 H new ATOM 598 N ASN A 927 8.171 -4.265 -8.192 1.00 0.00 N ATOM 599 CA ASN A 927 8.163 -3.000 -8.919 1.00 0.00 C ATOM 600 C ASN A 927 6.786 -2.346 -8.857 1.00 0.00 C ATOM 601 O ASN A 927 6.663 -1.163 -8.541 1.00 0.00 O ATOM 602 CB ASN A 927 8.569 -3.224 -10.377 1.00 0.00 C ATOM 603 CG ASN A 927 9.870 -3.993 -10.503 1.00 0.00 C ATOM 604 OD1 ASN A 927 10.955 -3.417 -10.423 1.00 0.00 O ATOM 605 ND2 ASN A 927 9.766 -5.302 -10.702 1.00 0.00 N ATOM 0 H ASN A 927 8.666 -5.021 -8.666 1.00 0.00 H new ATOM 0 HA ASN A 927 8.884 -2.333 -8.447 1.00 0.00 H new ATOM 0 HB2 ASN A 927 7.777 -3.768 -10.892 1.00 0.00 H new ATOM 0 HB3 ASN A 927 8.670 -2.260 -10.875 1.00 0.00 H new ATOM 0 HD21 ASN A 927 10.607 -5.872 -10.795 1.00 0.00 H new ATOM 0 HD22 ASN A 927 8.845 -5.737 -10.762 1.00 0.00 H new ATOM 612 N ALA A 928 5.753 -3.125 -9.161 1.00 0.00 N ATOM 613 CA ALA A 928 4.385 -2.623 -9.137 1.00 0.00 C ATOM 614 C ALA A 928 4.050 -2.004 -7.784 1.00 0.00 C ATOM 615 O ALA A 928 3.583 -0.868 -7.710 1.00 0.00 O ATOM 616 CB ALA A 928 3.406 -3.741 -9.465 1.00 0.00 C ATOM 0 H ALA A 928 5.838 -4.106 -9.427 1.00 0.00 H new ATOM 0 HA ALA A 928 4.297 -1.844 -9.895 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.388 -3.351 -9.443 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.623 -4.135 -10.458 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.505 -4.539 -8.729 1.00 0.00 H new ATOM 622 N GLU A 929 4.292 -2.759 -6.717 1.00 0.00 N ATOM 623 CA GLU A 929 4.014 -2.284 -5.367 1.00 0.00 C ATOM 624 C GLU A 929 4.593 -0.889 -5.151 1.00 0.00 C ATOM 625 O GLU A 929 3.886 0.032 -4.740 1.00 0.00 O ATOM 626 CB GLU A 929 4.591 -3.253 -4.333 1.00 0.00 C ATOM 627 CG GLU A 929 4.230 -2.899 -2.900 1.00 0.00 C ATOM 628 CD GLU A 929 5.245 -1.978 -2.252 1.00 0.00 C ATOM 629 OE1 GLU A 929 5.393 -0.832 -2.723 1.00 0.00 O ATOM 630 OE2 GLU A 929 5.892 -2.405 -1.272 1.00 0.00 O ATOM 0 H GLU A 929 4.680 -3.701 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 929 2.932 -2.233 -5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.233 -4.259 -4.551 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.676 -3.272 -4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 929 3.250 -2.422 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 929 4.149 -3.814 -2.313 1.00 0.00 H new ATOM 637 N LEU A 930 5.883 -0.740 -5.432 1.00 0.00 N ATOM 638 CA LEU A 930 6.559 0.543 -5.269 1.00 0.00 C ATOM 639 C LEU A 930 5.744 1.670 -5.895 1.00 0.00 C ATOM 640 O LEU A 930 5.374 2.632 -5.221 1.00 0.00 O ATOM 641 CB LEU A 930 7.951 0.492 -5.901 1.00 0.00 C ATOM 642 CG LEU A 930 8.852 1.699 -5.637 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.432 1.635 -4.232 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.964 1.771 -6.673 1.00 0.00 C ATOM 0 H LEU A 930 6.482 -1.492 -5.774 1.00 0.00 H new ATOM 0 HA LEU A 930 6.659 0.741 -4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.460 -0.402 -5.540 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.835 0.379 -6.979 1.00 0.00 H new ATOM 0 HG LEU A 930 8.249 2.603 -5.718 1.00 0.00 H new ATOM 0 HD11 LEU A 930 10.070 2.502 -4.062 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.621 1.633 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 930 10.020 0.724 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.595 2.636 -6.470 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.566 0.863 -6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.529 1.865 -7.668 1.00 0.00 H new ATOM 656 N HIS A 931 5.467 1.545 -7.189 1.00 0.00 N ATOM 657 CA HIS A 931 4.694 2.553 -7.906 1.00 0.00 C ATOM 658 C HIS A 931 3.628 3.165 -7.002 1.00 0.00 C ATOM 659 O HIS A 931 3.582 4.381 -6.817 1.00 0.00 O ATOM 660 CB HIS A 931 4.038 1.938 -9.143 1.00 0.00 C ATOM 661 CG HIS A 931 4.992 1.177 -10.011 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.581 0.290 -10.983 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.345 1.177 -10.051 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.640 -0.225 -11.582 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.723 0.297 -11.035 1.00 0.00 N ATOM 0 H HIS A 931 5.766 0.756 -7.762 1.00 0.00 H new ATOM 0 HA HIS A 931 5.376 3.343 -8.220 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.237 1.270 -8.825 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.577 2.731 -9.732 1.00 0.00 H new ATOM 0 HD2 HIS A 931 7.004 1.760 -9.426 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.623 -0.950 -12.383 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.684 0.081 -11.300 1.00 0.00 H new ATOM 673 N GLU A 932 2.773 2.314 -6.443 1.00 0.00 N ATOM 674 CA GLU A 932 1.708 2.773 -5.559 1.00 0.00 C ATOM 675 C GLU A 932 2.283 3.449 -4.318 1.00 0.00 C ATOM 676 O GLU A 932 1.833 4.523 -3.919 1.00 0.00 O ATOM 677 CB GLU A 932 0.816 1.599 -5.147 1.00 0.00 C ATOM 678 CG GLU A 932 -0.033 1.052 -6.282 1.00 0.00 C ATOM 679 CD GLU A 932 0.745 0.132 -7.202 1.00 0.00 C ATOM 680 OE1 GLU A 932 1.098 -0.983 -6.765 1.00 0.00 O ATOM 681 OE2 GLU A 932 1.001 0.527 -8.359 1.00 0.00 O ATOM 0 H GLU A 932 2.797 1.304 -6.586 1.00 0.00 H new ATOM 0 HA GLU A 932 1.109 3.503 -6.103 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.442 0.798 -4.754 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.161 1.918 -4.336 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -0.883 0.510 -5.867 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.437 1.882 -6.861 1.00 0.00 H new ATOM 688 N TRP A 933 3.279 2.813 -3.714 1.00 0.00 N ATOM 689 CA TRP A 933 3.916 3.352 -2.517 1.00 0.00 C ATOM 690 C TRP A 933 4.315 4.809 -2.723 1.00 0.00 C ATOM 691 O TRP A 933 4.001 5.669 -1.901 1.00 0.00 O ATOM 692 CB TRP A 933 5.146 2.520 -2.150 1.00 0.00 C ATOM 693 CG TRP A 933 4.841 1.390 -1.214 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.626 0.801 -1.009 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.767 0.716 -0.355 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.741 -0.199 -0.074 1.00 0.00 N ATOM 697 CE2 TRP A 933 5.044 -0.272 0.342 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.136 0.849 -0.108 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.646 -1.119 1.269 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.732 0.007 0.812 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.988 -0.967 1.491 1.00 0.00 C ATOM 0 H TRP A 933 3.664 1.924 -4.033 1.00 0.00 H new ATOM 0 HA TRP A 933 3.197 3.304 -1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.589 2.118 -3.061 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.892 3.170 -1.693 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.710 1.080 -1.508 1.00 0.00 H new ATOM 0 HE1 TRP A 933 2.979 -0.791 0.257 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.718 1.596 -0.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 5.074 -1.870 1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.789 0.101 1.011 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.483 -1.610 2.203 1.00 0.00 H new ATOM 712 N GLU A 934 5.009 5.078 -3.824 1.00 0.00 N ATOM 713 CA GLU A 934 5.451 6.432 -4.136 1.00 0.00 C ATOM 714 C GLU A 934 4.317 7.434 -3.939 1.00 0.00 C ATOM 715 O GLU A 934 4.536 8.551 -3.471 1.00 0.00 O ATOM 716 CB GLU A 934 5.967 6.506 -5.575 1.00 0.00 C ATOM 717 CG GLU A 934 7.163 5.606 -5.839 1.00 0.00 C ATOM 718 CD GLU A 934 7.653 5.694 -7.272 1.00 0.00 C ATOM 719 OE1 GLU A 934 7.115 4.964 -8.130 1.00 0.00 O ATOM 720 OE2 GLU A 934 8.576 6.494 -7.534 1.00 0.00 O ATOM 0 H GLU A 934 5.277 4.377 -4.514 1.00 0.00 H new ATOM 0 HA GLU A 934 6.261 6.688 -3.453 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.161 6.234 -6.256 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.241 7.536 -5.801 1.00 0.00 H new ATOM 0 HG2 GLU A 934 7.974 5.878 -5.164 1.00 0.00 H new ATOM 0 HG3 GLU A 934 6.894 4.574 -5.614 1.00 0.00 H new ATOM 727 N GLU A 935 3.105 7.025 -4.300 1.00 0.00 N ATOM 728 CA GLU A 935 1.936 7.887 -4.165 1.00 0.00 C ATOM 729 C GLU A 935 1.475 7.952 -2.712 1.00 0.00 C ATOM 730 O GLU A 935 1.405 9.030 -2.120 1.00 0.00 O ATOM 731 CB GLU A 935 0.796 7.381 -5.051 1.00 0.00 C ATOM 732 CG GLU A 935 1.095 7.472 -6.538 1.00 0.00 C ATOM 733 CD GLU A 935 1.100 8.901 -7.045 1.00 0.00 C ATOM 734 OE1 GLU A 935 0.004 9.475 -7.216 1.00 0.00 O ATOM 735 OE2 GLU A 935 2.201 9.446 -7.271 1.00 0.00 O ATOM 0 H GLU A 935 2.907 6.103 -4.688 1.00 0.00 H new ATOM 0 HA GLU A 935 2.217 8.890 -4.485 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.581 6.344 -4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 935 -0.104 7.956 -4.834 1.00 0.00 H new ATOM 0 HG2 GLU A 935 2.064 7.016 -6.739 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.352 6.897 -7.090 1.00 0.00 H new ATOM 742 N ARG A 936 1.160 6.793 -2.144 1.00 0.00 N ATOM 743 CA ARG A 936 0.704 6.718 -0.761 1.00 0.00 C ATOM 744 C ARG A 936 1.395 7.773 0.098 1.00 0.00 C ATOM 745 O ARG A 936 0.763 8.721 0.563 1.00 0.00 O ATOM 746 CB ARG A 936 0.969 5.325 -0.188 1.00 0.00 C ATOM 747 CG ARG A 936 0.480 4.196 -1.081 1.00 0.00 C ATOM 748 CD ARG A 936 0.270 2.913 -0.292 1.00 0.00 C ATOM 749 NE ARG A 936 -1.116 2.757 0.140 1.00 0.00 N ATOM 750 CZ ARG A 936 -2.124 2.526 -0.693 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.901 2.424 -1.996 1.00 0.00 N ATOM 752 NH2 ARG A 936 -3.358 2.396 -0.224 1.00 0.00 N ATOM 0 H ARG A 936 1.212 5.892 -2.620 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.369 6.910 -0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 936 2.040 5.207 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.484 5.243 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.455 4.488 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 936 1.204 4.021 -1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.557 2.059 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.924 2.913 0.580 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.321 2.829 1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -0.954 2.523 -2.361 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.677 2.247 -2.634 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.534 2.473 0.778 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -4.131 2.219 -0.865 1.00 0.00 H new ATOM 766 N ARG A 937 2.697 7.601 0.304 1.00 0.00 N ATOM 767 CA ARG A 937 3.474 8.536 1.108 1.00 0.00 C ATOM 768 C ARG A 937 3.317 9.962 0.586 1.00 0.00 C ATOM 769 O ARG A 937 3.389 10.924 1.350 1.00 0.00 O ATOM 770 CB ARG A 937 4.951 8.140 1.105 1.00 0.00 C ATOM 771 CG ARG A 937 5.683 8.508 2.385 1.00 0.00 C ATOM 772 CD ARG A 937 5.764 10.015 2.567 1.00 0.00 C ATOM 773 NE ARG A 937 6.945 10.412 3.329 1.00 0.00 N ATOM 774 CZ ARG A 937 8.190 10.211 2.911 1.00 0.00 C ATOM 775 NH1 ARG A 937 8.415 9.621 1.745 1.00 0.00 N ATOM 776 NH2 ARG A 937 9.213 10.601 3.660 1.00 0.00 N ATOM 0 H ARG A 937 3.236 6.822 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 937 3.097 8.498 2.130 1.00 0.00 H new ATOM 0 HB2 ARG A 937 5.030 7.064 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.446 8.622 0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 937 5.171 8.064 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 937 6.689 8.088 2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 937 5.784 10.497 1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 937 4.868 10.367 3.078 1.00 0.00 H new ATOM 0 HE ARG A 937 6.807 10.868 4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 937 7.631 9.320 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 937 9.372 9.468 1.427 1.00 0.00 H new ATOM 0 HH21 ARG A 937 9.044 11.055 4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 937 10.169 10.446 3.339 1.00 0.00 H new ATOM 790 N ASP A 938 3.104 10.088 -0.719 1.00 0.00 N ATOM 791 CA ASP A 938 2.936 11.395 -1.344 1.00 0.00 C ATOM 792 C ASP A 938 1.744 12.135 -0.746 1.00 0.00 C ATOM 793 O ASP A 938 1.547 13.323 -0.998 1.00 0.00 O ATOM 794 CB ASP A 938 2.753 11.243 -2.854 1.00 0.00 C ATOM 795 CG ASP A 938 3.331 12.410 -3.629 1.00 0.00 C ATOM 796 OD1 ASP A 938 4.563 12.611 -3.569 1.00 0.00 O ATOM 797 OD2 ASP A 938 2.553 13.124 -4.296 1.00 0.00 O ATOM 0 H ASP A 938 3.044 9.301 -1.365 1.00 0.00 H new ATOM 0 HA ASP A 938 3.836 11.979 -1.153 1.00 0.00 H new ATOM 0 HB2 ASP A 938 3.230 10.320 -3.183 1.00 0.00 H new ATOM 0 HB3 ASP A 938 1.691 11.151 -3.081 1.00 0.00 H new