USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 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 927 ASN : amide:sc= -1.72! C(o=-4.1!,f=-5.4!) USER MOD Set 1.2: A 931 HIS : no HD1:sc= -2.38 X(o=-4.1,f=-4.2!) USER MOD Set 2.1: A 919 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.16) USER MOD Set 2.2: A 920 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 907 CYS SG : rot 137:sc= 1.28 USER MOD Set 3.2: A 915 CYS SG : rot 180:sc= -1.87 USER MOD Set 3.3: A 921 CYS SG : rot -107:sc= -2.35 USER MOD Set 3.4: A 925 HIS : no HD1:sc= -2.77! K(o=-5.7!,f=-6.9) USER MOD Single : A 897 HIS : no HD1:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 901 THR OG1 : rot -102:sc= 0.0888 USER MOD Single : A 903 TYR OH : rot 180:sc= 0 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 -152:sc= -0.0309 (180deg=-0.222) USER MOD Single : A 912 ASN : amide:sc= -0.603 X(o=-0.6,f=-0.55) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 922 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.692 -1.867 -1.209 1.00 0.00 N ATOM 156 CA HIS A 897 -1.409 -2.450 -0.833 1.00 0.00 C ATOM 157 C HIS A 897 -0.891 -1.834 0.463 1.00 0.00 C ATOM 158 O HIS A 897 -1.350 -0.772 0.883 1.00 0.00 O ATOM 159 CB HIS A 897 -0.386 -2.249 -1.952 1.00 0.00 C ATOM 160 CG HIS A 897 -0.733 -2.971 -3.217 1.00 0.00 C ATOM 161 ND1 HIS A 897 -1.565 -2.443 -4.182 1.00 0.00 N ATOM 162 CD2 HIS A 897 -0.353 -4.187 -3.675 1.00 0.00 C ATOM 163 CE1 HIS A 897 -1.683 -3.303 -5.177 1.00 0.00 C ATOM 164 NE2 HIS A 897 -0.957 -4.370 -4.895 1.00 0.00 N ATOM 0 HA HIS A 897 -1.556 -3.518 -0.673 1.00 0.00 H new ATOM 0 HB2 HIS A 897 -0.297 -1.184 -2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.590 -2.588 -1.606 1.00 0.00 H new ATOM 0 HD2 HIS A 897 0.303 -4.884 -3.174 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -2.273 -3.159 -6.070 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -0.861 -5.195 -5.487 1.00 0.00 H new ATOM 172 N ARG A 898 0.066 -2.508 1.092 1.00 0.00 N ATOM 173 CA ARG A 898 0.645 -2.027 2.341 1.00 0.00 C ATOM 174 C ARG A 898 1.127 -0.587 2.198 1.00 0.00 C ATOM 175 O ARG A 898 1.308 -0.089 1.086 1.00 0.00 O ATOM 176 CB ARG A 898 1.807 -2.926 2.768 1.00 0.00 C ATOM 177 CG ARG A 898 1.380 -4.109 3.621 1.00 0.00 C ATOM 178 CD ARG A 898 0.872 -5.258 2.764 1.00 0.00 C ATOM 179 NE ARG A 898 -0.548 -5.121 2.451 1.00 0.00 N ATOM 180 CZ ARG A 898 -1.184 -5.889 1.573 1.00 0.00 C ATOM 181 NH1 ARG A 898 -0.530 -6.844 0.926 1.00 0.00 N ATOM 182 NH2 ARG A 898 -2.477 -5.703 1.342 1.00 0.00 N ATOM 0 H ARG A 898 0.457 -3.389 0.757 1.00 0.00 H new ATOM 0 HA ARG A 898 -0.130 -2.057 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 898 2.315 -3.296 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.531 -2.330 3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.223 -4.448 4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 898 0.598 -3.797 4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 898 1.445 -5.300 1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 898 1.039 -6.201 3.285 1.00 0.00 H new ATOM 0 HE ARG A 898 -1.080 -4.396 2.933 1.00 0.00 H new ATOM 0 HH11 ARG A 898 0.464 -6.991 1.102 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -1.021 -7.432 0.253 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -2.984 -4.970 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -2.965 -6.293 0.668 1.00 0.00 H new ATOM 196 N PHE A 899 1.333 0.078 3.330 1.00 0.00 N ATOM 197 CA PHE A 899 1.793 1.462 3.331 1.00 0.00 C ATOM 198 C PHE A 899 3.316 1.528 3.394 1.00 0.00 C ATOM 199 O PHE A 899 3.968 0.761 4.104 1.00 0.00 O ATOM 200 CB PHE A 899 1.189 2.221 4.513 1.00 0.00 C ATOM 201 CG PHE A 899 1.482 3.694 4.493 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.782 4.157 4.628 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.459 4.616 4.340 1.00 0.00 C ATOM 204 CE1 PHE A 899 3.056 5.511 4.609 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.728 5.972 4.320 1.00 0.00 C ATOM 206 CZ PHE A 899 2.027 6.420 4.456 1.00 0.00 C ATOM 0 H PHE A 899 1.189 -0.319 4.258 1.00 0.00 H new ATOM 0 HA PHE A 899 1.465 1.929 2.403 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.109 2.074 4.515 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.571 1.795 5.441 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.590 3.451 4.749 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.559 4.272 4.235 1.00 0.00 H new ATOM 0 HE1 PHE A 899 4.073 5.858 4.714 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.078 6.681 4.198 1.00 0.00 H new ATOM 0 HZ PHE A 899 2.238 7.479 4.443 1.00 0.00 H new ATOM 216 N PRO A 900 3.899 2.468 2.635 1.00 0.00 N ATOM 217 CA PRO A 900 5.352 2.658 2.587 1.00 0.00 C ATOM 218 C PRO A 900 5.905 3.228 3.889 1.00 0.00 C ATOM 219 O PRO A 900 5.950 4.444 4.077 1.00 0.00 O ATOM 220 CB PRO A 900 5.541 3.657 1.443 1.00 0.00 C ATOM 221 CG PRO A 900 4.252 4.401 1.372 1.00 0.00 C ATOM 222 CD PRO A 900 3.185 3.417 1.765 1.00 0.00 C ATOM 0 HA PRO A 900 5.882 1.717 2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.376 4.330 1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.756 3.147 0.504 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.259 5.259 2.044 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.078 4.785 0.367 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.363 3.904 2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.757 2.920 0.895 1.00 0.00 H new ATOM 230 N THR A 901 6.327 2.342 4.785 1.00 0.00 N ATOM 231 CA THR A 901 6.877 2.756 6.070 1.00 0.00 C ATOM 232 C THR A 901 7.575 4.107 5.959 1.00 0.00 C ATOM 233 O THR A 901 7.389 4.984 6.801 1.00 0.00 O ATOM 234 CB THR A 901 7.875 1.718 6.615 1.00 0.00 C ATOM 235 OG1 THR A 901 8.960 1.551 5.695 1.00 0.00 O ATOM 236 CG2 THR A 901 7.191 0.380 6.849 1.00 0.00 C ATOM 0 H THR A 901 6.298 1.332 4.644 1.00 0.00 H new ATOM 0 HA THR A 901 6.038 2.839 6.761 1.00 0.00 H new ATOM 0 HB THR A 901 8.260 2.082 7.567 1.00 0.00 H new ATOM 0 HG1 THR A 901 8.829 0.727 5.181 1.00 0.00 H new ATOM 0 HG21 THR A 901 7.916 -0.337 7.234 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.385 0.505 7.572 1.00 0.00 H new ATOM 0 HG23 THR A 901 6.781 0.012 5.909 1.00 0.00 H new ATOM 244 N GLY A 902 8.380 4.268 4.913 1.00 0.00 N ATOM 245 CA GLY A 902 9.093 5.515 4.710 1.00 0.00 C ATOM 246 C GLY A 902 10.188 5.394 3.669 1.00 0.00 C ATOM 247 O GLY A 902 10.562 6.381 3.034 1.00 0.00 O ATOM 0 H GLY A 902 8.551 3.556 4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.388 6.287 4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.529 5.839 5.655 1.00 0.00 H new ATOM 251 N TYR A 903 10.706 4.184 3.495 1.00 0.00 N ATOM 252 CA TYR A 903 11.768 3.938 2.526 1.00 0.00 C ATOM 253 C TYR A 903 11.215 3.920 1.105 1.00 0.00 C ATOM 254 O TYR A 903 10.117 3.419 0.860 1.00 0.00 O ATOM 255 CB TYR A 903 12.468 2.613 2.831 1.00 0.00 C ATOM 256 CG TYR A 903 13.190 2.601 4.159 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.484 2.547 5.355 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.577 2.641 4.219 1.00 0.00 C ATOM 259 CE1 TYR A 903 13.139 2.537 6.571 1.00 0.00 C ATOM 260 CE2 TYR A 903 15.241 2.629 5.430 1.00 0.00 C ATOM 261 CZ TYR A 903 14.518 2.577 6.604 1.00 0.00 C ATOM 262 OH TYR A 903 15.174 2.565 7.813 1.00 0.00 O ATOM 0 H TYR A 903 10.408 3.357 4.012 1.00 0.00 H new ATOM 0 HA TYR A 903 12.492 4.749 2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.730 1.811 2.821 1.00 0.00 H new ATOM 0 HB3 TYR A 903 13.183 2.398 2.037 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.405 2.512 5.333 1.00 0.00 H new ATOM 0 HD2 TYR A 903 15.147 2.682 3.302 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.575 2.498 7.491 1.00 0.00 H new ATOM 0 HE2 TYR A 903 16.320 2.660 5.458 1.00 0.00 H new ATOM 0 HH TYR A 903 16.142 2.597 7.661 1.00 0.00 H new ATOM 272 N PHE A 904 11.984 4.468 0.170 1.00 0.00 N ATOM 273 CA PHE A 904 11.573 4.515 -1.228 1.00 0.00 C ATOM 274 C PHE A 904 12.412 3.562 -2.074 1.00 0.00 C ATOM 275 O PHE A 904 12.866 3.917 -3.162 1.00 0.00 O ATOM 276 CB PHE A 904 11.697 5.941 -1.770 1.00 0.00 C ATOM 277 CG PHE A 904 11.411 6.050 -3.241 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.320 5.403 -3.798 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.234 6.800 -4.066 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.053 5.501 -5.150 1.00 0.00 C ATOM 281 CE2 PHE A 904 11.972 6.902 -5.419 1.00 0.00 C ATOM 282 CZ PHE A 904 10.881 6.251 -5.962 1.00 0.00 C ATOM 0 H PHE A 904 12.896 4.886 0.355 1.00 0.00 H new ATOM 0 HA PHE A 904 10.531 4.201 -1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 904 11.010 6.589 -1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.704 6.309 -1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.670 4.815 -3.167 1.00 0.00 H new ATOM 0 HD2 PHE A 904 13.089 7.310 -3.647 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.199 4.992 -5.571 1.00 0.00 H new ATOM 0 HE2 PHE A 904 12.620 7.490 -6.052 1.00 0.00 H new ATOM 0 HZ PHE A 904 10.676 6.328 -7.020 1.00 0.00 H new ATOM 292 N SER A 905 12.613 2.351 -1.566 1.00 0.00 N ATOM 293 CA SER A 905 13.401 1.347 -2.272 1.00 0.00 C ATOM 294 C SER A 905 12.784 -0.039 -2.112 1.00 0.00 C ATOM 295 O SER A 905 12.065 -0.302 -1.148 1.00 0.00 O ATOM 296 CB SER A 905 14.840 1.341 -1.754 1.00 0.00 C ATOM 297 OG SER A 905 15.647 2.255 -2.477 1.00 0.00 O ATOM 0 H SER A 905 12.241 2.041 -0.668 1.00 0.00 H new ATOM 0 HA SER A 905 13.405 1.603 -3.332 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.850 1.601 -0.696 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.256 0.337 -1.839 1.00 0.00 H new ATOM 0 HG SER A 905 16.561 2.233 -2.125 1.00 0.00 H new ATOM 303 N ILE A 906 13.072 -0.921 -3.063 1.00 0.00 N ATOM 304 CA ILE A 906 12.547 -2.281 -3.027 1.00 0.00 C ATOM 305 C ILE A 906 13.421 -3.185 -2.165 1.00 0.00 C ATOM 306 O ILE A 906 14.640 -3.017 -2.107 1.00 0.00 O ATOM 307 CB ILE A 906 12.444 -2.882 -4.441 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.191 -2.364 -5.149 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.430 -4.402 -4.371 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.843 -3.135 -6.403 1.00 0.00 C ATOM 0 H ILE A 906 13.666 -0.719 -3.867 1.00 0.00 H new ATOM 0 HA ILE A 906 11.549 -2.223 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 906 13.317 -2.573 -5.016 1.00 0.00 H new ATOM 0 HG12 ILE A 906 10.349 -2.409 -4.459 1.00 0.00 H new ATOM 0 HG13 ILE A 906 11.336 -1.315 -5.406 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.357 -4.812 -5.378 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.349 -4.753 -3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.574 -4.731 -3.782 1.00 0.00 H new ATOM 0 HD11 ILE A 906 9.944 -2.713 -6.852 1.00 0.00 H new ATOM 0 HD12 ILE A 906 11.668 -3.069 -7.112 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.665 -4.180 -6.150 1.00 0.00 H new ATOM 322 N CYS A 907 12.792 -4.146 -1.497 1.00 0.00 N ATOM 323 CA CYS A 907 13.511 -5.079 -0.638 1.00 0.00 C ATOM 324 C CYS A 907 14.396 -6.007 -1.465 1.00 0.00 C ATOM 325 O CYS A 907 14.002 -6.465 -2.538 1.00 0.00 O ATOM 326 CB CYS A 907 12.526 -5.902 0.194 1.00 0.00 C ATOM 327 SG CYS A 907 13.264 -6.679 1.667 1.00 0.00 S ATOM 0 H CYS A 907 11.784 -4.299 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 907 14.147 -4.501 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.706 -5.257 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 907 12.096 -6.680 -0.437 1.00 0.00 H new ATOM 0 HG CYS A 907 12.461 -6.538 2.680 1.00 0.00 H new ATOM 332 N ASP A 908 15.593 -6.281 -0.958 1.00 0.00 N ATOM 333 CA ASP A 908 16.534 -7.156 -1.648 1.00 0.00 C ATOM 334 C ASP A 908 16.212 -8.622 -1.376 1.00 0.00 C ATOM 335 O ASP A 908 16.463 -9.489 -2.213 1.00 0.00 O ATOM 336 CB ASP A 908 17.966 -6.846 -1.210 1.00 0.00 C ATOM 337 CG ASP A 908 18.620 -5.788 -2.077 1.00 0.00 C ATOM 338 OD1 ASP A 908 18.113 -4.647 -2.104 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.638 -6.101 -2.730 1.00 0.00 O ATOM 0 H ASP A 908 15.935 -5.910 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 908 16.442 -6.975 -2.719 1.00 0.00 H new ATOM 0 HB2 ASP A 908 17.961 -6.510 -0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.560 -7.759 -1.246 1.00 0.00 H new ATOM 344 N ARG A 909 15.655 -8.892 -0.200 1.00 0.00 N ATOM 345 CA ARG A 909 15.301 -10.254 0.183 1.00 0.00 C ATOM 346 C ARG A 909 14.104 -10.751 -0.622 1.00 0.00 C ATOM 347 O ARG A 909 14.066 -11.906 -1.047 1.00 0.00 O ATOM 348 CB ARG A 909 14.987 -10.320 1.679 1.00 0.00 C ATOM 349 CG ARG A 909 16.019 -9.622 2.550 1.00 0.00 C ATOM 350 CD ARG A 909 17.348 -10.359 2.537 1.00 0.00 C ATOM 351 NE ARG A 909 18.480 -9.450 2.695 1.00 0.00 N ATOM 352 CZ ARG A 909 18.797 -8.862 3.843 1.00 0.00 C ATOM 353 NH1 ARG A 909 18.070 -9.088 4.929 1.00 0.00 N ATOM 354 NH2 ARG A 909 19.841 -8.047 3.907 1.00 0.00 N ATOM 0 H ARG A 909 15.439 -8.186 0.504 1.00 0.00 H new ATOM 0 HA ARG A 909 16.153 -10.899 -0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 909 14.010 -9.870 1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.916 -11.365 1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.164 -8.601 2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.648 -9.556 3.573 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.361 -11.097 3.339 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.450 -10.906 1.599 1.00 0.00 H new ATOM 0 HE ARG A 909 19.059 -9.256 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 909 17.266 -9.714 4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 909 18.315 -8.636 5.810 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.402 -7.871 3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 909 20.083 -7.596 4.790 1.00 0.00 H new ATOM 368 N TYR A 910 13.129 -9.872 -0.826 1.00 0.00 N ATOM 369 CA TYR A 910 11.930 -10.223 -1.577 1.00 0.00 C ATOM 370 C TYR A 910 12.234 -10.334 -3.068 1.00 0.00 C ATOM 371 O TYR A 910 11.804 -11.277 -3.732 1.00 0.00 O ATOM 372 CB TYR A 910 10.835 -9.181 -1.345 1.00 0.00 C ATOM 373 CG TYR A 910 9.573 -9.442 -2.136 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.636 -10.371 -1.700 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.317 -8.760 -3.319 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.482 -10.614 -2.420 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.165 -8.995 -4.045 1.00 0.00 C ATOM 378 CZ TYR A 910 7.251 -9.923 -3.591 1.00 0.00 C ATOM 379 OH TYR A 910 6.103 -10.161 -4.312 1.00 0.00 O ATOM 0 H TYR A 910 13.146 -8.912 -0.482 1.00 0.00 H new ATOM 0 HA TYR A 910 11.581 -11.193 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.589 -9.155 -0.283 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.221 -8.196 -1.607 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.813 -10.912 -0.782 1.00 0.00 H new ATOM 0 HD2 TYR A 910 10.031 -8.033 -3.678 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.765 -11.341 -2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.981 -8.455 -4.962 1.00 0.00 H new ATOM 0 HH TYR A 910 6.094 -9.591 -5.109 1.00 0.00 H new ATOM 389 N MET A 911 12.978 -9.363 -3.588 1.00 0.00 N ATOM 390 CA MET A 911 13.342 -9.352 -5.000 1.00 0.00 C ATOM 391 C MET A 911 14.146 -10.595 -5.364 1.00 0.00 C ATOM 392 O MET A 911 13.924 -11.205 -6.409 1.00 0.00 O ATOM 393 CB MET A 911 14.148 -8.094 -5.331 1.00 0.00 C ATOM 394 CG MET A 911 13.288 -6.919 -5.769 1.00 0.00 C ATOM 395 SD MET A 911 12.531 -7.178 -7.385 1.00 0.00 S ATOM 396 CE MET A 911 10.808 -7.352 -6.928 1.00 0.00 C ATOM 0 H MET A 911 13.340 -8.574 -3.053 1.00 0.00 H new ATOM 0 HA MET A 911 12.423 -9.351 -5.586 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.728 -7.803 -4.455 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.861 -8.327 -6.122 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.506 -6.750 -5.029 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.899 -6.017 -5.799 1.00 0.00 H new ATOM 0 HE1 MET A 911 10.299 -7.979 -7.660 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.738 -7.813 -5.943 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.337 -6.369 -6.903 1.00 0.00 H new ATOM 406 N ASN A 912 15.081 -10.966 -4.495 1.00 0.00 N ATOM 407 CA ASN A 912 15.919 -12.137 -4.726 1.00 0.00 C ATOM 408 C ASN A 912 15.066 -13.390 -4.902 1.00 0.00 C ATOM 409 O ASN A 912 15.332 -14.217 -5.773 1.00 0.00 O ATOM 410 CB ASN A 912 16.894 -12.330 -3.564 1.00 0.00 C ATOM 411 CG ASN A 912 18.205 -11.599 -3.781 1.00 0.00 C ATOM 412 OD1 ASN A 912 19.277 -12.204 -3.756 1.00 0.00 O ATOM 413 ND2 ASN A 912 18.124 -10.291 -3.996 1.00 0.00 N ATOM 0 H ASN A 912 15.277 -10.472 -3.624 1.00 0.00 H new ATOM 0 HA ASN A 912 16.485 -11.972 -5.643 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.432 -11.975 -2.643 1.00 0.00 H new ATOM 0 HB3 ASN A 912 17.092 -13.394 -3.432 1.00 0.00 H new ATOM 0 HD21 ASN A 912 18.972 -9.746 -4.149 1.00 0.00 H new ATOM 0 HD22 ASN A 912 17.213 -9.832 -4.008 1.00 0.00 H new ATOM 420 N GLY A 913 14.038 -13.522 -4.069 1.00 0.00 N ATOM 421 CA GLY A 913 13.162 -14.676 -4.149 1.00 0.00 C ATOM 422 C GLY A 913 12.327 -14.857 -2.897 1.00 0.00 C ATOM 423 O GLY A 913 11.101 -14.955 -2.967 1.00 0.00 O ATOM 0 H GLY A 913 13.796 -12.850 -3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.502 -14.569 -5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.760 -15.572 -4.316 1.00 0.00 H new ATOM 427 N THR A 914 12.990 -14.905 -1.746 1.00 0.00 N ATOM 428 CA THR A 914 12.302 -15.079 -0.473 1.00 0.00 C ATOM 429 C THR A 914 12.804 -14.081 0.564 1.00 0.00 C ATOM 430 O THR A 914 14.010 -13.898 0.732 1.00 0.00 O ATOM 431 CB THR A 914 12.485 -16.507 0.073 1.00 0.00 C ATOM 432 OG1 THR A 914 11.659 -16.700 1.227 1.00 0.00 O ATOM 433 CG2 THR A 914 13.940 -16.765 0.437 1.00 0.00 C ATOM 0 H THR A 914 14.004 -14.826 -1.669 1.00 0.00 H new ATOM 0 HA THR A 914 11.243 -14.903 -0.659 1.00 0.00 H new ATOM 0 HB THR A 914 12.191 -17.210 -0.706 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.780 -17.611 1.567 1.00 0.00 H new ATOM 0 HG21 THR A 914 14.045 -17.780 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 914 14.563 -16.646 -0.449 1.00 0.00 H new ATOM 0 HG23 THR A 914 14.255 -16.054 1.201 1.00 0.00 H new ATOM 441 N CYS A 915 11.872 -13.438 1.260 1.00 0.00 N ATOM 442 CA CYS A 915 12.219 -12.459 2.282 1.00 0.00 C ATOM 443 C CYS A 915 11.668 -12.874 3.643 1.00 0.00 C ATOM 444 O CYS A 915 10.566 -13.412 3.756 1.00 0.00 O ATOM 445 CB CYS A 915 11.680 -11.079 1.900 1.00 0.00 C ATOM 446 SG CYS A 915 11.558 -9.916 3.297 1.00 0.00 S ATOM 0 H CYS A 915 10.870 -13.578 1.134 1.00 0.00 H new ATOM 0 HA CYS A 915 13.306 -12.411 2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.327 -10.647 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.693 -11.197 1.452 1.00 0.00 H new ATOM 0 HG CYS A 915 11.094 -8.777 2.874 1.00 0.00 H new ATOM 451 N PRO A 916 12.450 -12.618 4.702 1.00 0.00 N ATOM 452 CA PRO A 916 12.061 -12.955 6.074 1.00 0.00 C ATOM 453 C PRO A 916 10.919 -12.083 6.584 1.00 0.00 C ATOM 454 O PRO A 916 10.007 -12.568 7.253 1.00 0.00 O ATOM 455 CB PRO A 916 13.335 -12.692 6.879 1.00 0.00 C ATOM 456 CG PRO A 916 14.085 -11.682 6.082 1.00 0.00 C ATOM 457 CD PRO A 916 13.775 -11.979 4.641 1.00 0.00 C ATOM 0 HA PRO A 916 11.694 -13.978 6.153 1.00 0.00 H new ATOM 0 HB2 PRO A 916 13.103 -12.317 7.876 1.00 0.00 H new ATOM 0 HB3 PRO A 916 13.916 -13.605 7.009 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.778 -10.670 6.347 1.00 0.00 H new ATOM 0 HG3 PRO A 916 15.156 -11.751 6.273 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.756 -11.071 4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.520 -12.640 4.198 1.00 0.00 H new ATOM 465 N GLU A 917 10.975 -10.795 6.262 1.00 0.00 N ATOM 466 CA GLU A 917 9.944 -9.856 6.688 1.00 0.00 C ATOM 467 C GLU A 917 8.587 -10.234 6.101 1.00 0.00 C ATOM 468 O GLU A 917 7.664 -10.597 6.828 1.00 0.00 O ATOM 469 CB GLU A 917 10.315 -8.432 6.268 1.00 0.00 C ATOM 470 CG GLU A 917 11.691 -7.996 6.742 1.00 0.00 C ATOM 471 CD GLU A 917 11.964 -8.390 8.181 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.004 -8.435 8.977 1.00 0.00 O ATOM 473 OE2 GLU A 917 13.140 -8.654 8.510 1.00 0.00 O ATOM 0 H GLU A 917 11.723 -10.378 5.708 1.00 0.00 H new ATOM 0 HA GLU A 917 9.875 -9.900 7.775 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.275 -8.361 5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.569 -7.741 6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.450 -8.439 6.098 1.00 0.00 H new ATOM 0 HG3 GLU A 917 11.780 -6.914 6.642 1.00 0.00 H new ATOM 480 N GLY A 918 8.475 -10.145 4.779 1.00 0.00 N ATOM 481 CA GLY A 918 7.228 -10.480 4.117 1.00 0.00 C ATOM 482 C GLY A 918 6.333 -9.272 3.920 1.00 0.00 C ATOM 483 O GLY A 918 6.609 -8.418 3.079 1.00 0.00 O ATOM 0 H GLY A 918 9.225 -9.847 4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.444 -10.930 3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.698 -11.229 4.705 1.00 0.00 H new ATOM 487 N ASN A 919 5.257 -9.202 4.697 1.00 0.00 N ATOM 488 CA ASN A 919 4.318 -8.090 4.602 1.00 0.00 C ATOM 489 C ASN A 919 4.687 -6.981 5.582 1.00 0.00 C ATOM 490 O ASN A 919 4.458 -5.801 5.315 1.00 0.00 O ATOM 491 CB ASN A 919 2.893 -8.575 4.877 1.00 0.00 C ATOM 492 CG ASN A 919 2.639 -8.818 6.352 1.00 0.00 C ATOM 493 OD1 ASN A 919 2.795 -9.935 6.845 1.00 0.00 O ATOM 494 ND2 ASN A 919 2.245 -7.769 7.065 1.00 0.00 N ATOM 0 H ASN A 919 5.014 -9.901 5.399 1.00 0.00 H new ATOM 0 HA ASN A 919 4.370 -7.688 3.590 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.183 -7.836 4.506 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.713 -9.497 4.324 1.00 0.00 H new ATOM 0 HD21 ASN A 919 2.059 -7.871 8.063 1.00 0.00 H new ATOM 0 HD22 ASN A 919 2.129 -6.861 6.615 1.00 0.00 H new ATOM 501 N SER A 920 5.260 -7.368 6.717 1.00 0.00 N ATOM 502 CA SER A 920 5.658 -6.406 7.738 1.00 0.00 C ATOM 503 C SER A 920 7.065 -5.880 7.470 1.00 0.00 C ATOM 504 O SER A 920 7.805 -5.551 8.397 1.00 0.00 O ATOM 505 CB SER A 920 5.598 -7.049 9.125 1.00 0.00 C ATOM 506 OG SER A 920 4.258 -7.193 9.563 1.00 0.00 O ATOM 0 H SER A 920 5.459 -8.340 6.953 1.00 0.00 H new ATOM 0 HA SER A 920 4.962 -5.568 7.703 1.00 0.00 H new ATOM 0 HB2 SER A 920 6.082 -8.025 9.098 1.00 0.00 H new ATOM 0 HB3 SER A 920 6.153 -6.438 9.837 1.00 0.00 H new ATOM 0 HG SER A 920 4.247 -7.608 10.451 1.00 0.00 H new ATOM 512 N CYS A 921 7.428 -5.803 6.194 1.00 0.00 N ATOM 513 CA CYS A 921 8.745 -5.318 5.800 1.00 0.00 C ATOM 514 C CYS A 921 8.750 -3.797 5.680 1.00 0.00 C ATOM 515 O CYS A 921 7.697 -3.160 5.665 1.00 0.00 O ATOM 516 CB CYS A 921 9.167 -5.947 4.472 1.00 0.00 C ATOM 517 SG CYS A 921 10.971 -6.063 4.244 1.00 0.00 S ATOM 0 H CYS A 921 6.827 -6.071 5.414 1.00 0.00 H new ATOM 0 HA CYS A 921 9.457 -5.607 6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.738 -6.947 4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.745 -5.362 3.655 1.00 0.00 H new ATOM 0 HG CYS A 921 11.355 -5.184 3.367 1.00 0.00 H new ATOM 522 N LYS A 922 9.944 -3.220 5.593 1.00 0.00 N ATOM 523 CA LYS A 922 10.089 -1.774 5.472 1.00 0.00 C ATOM 524 C LYS A 922 10.332 -1.371 4.021 1.00 0.00 C ATOM 525 O LYS A 922 10.085 -0.229 3.634 1.00 0.00 O ATOM 526 CB LYS A 922 11.242 -1.281 6.349 1.00 0.00 C ATOM 527 CG LYS A 922 12.596 -1.836 5.942 1.00 0.00 C ATOM 528 CD LYS A 922 13.728 -0.924 6.383 1.00 0.00 C ATOM 529 CE LYS A 922 15.079 -1.613 6.263 1.00 0.00 C ATOM 530 NZ LYS A 922 15.375 -2.463 7.450 1.00 0.00 N ATOM 0 H LYS A 922 10.826 -3.732 5.604 1.00 0.00 H new ATOM 0 HA LYS A 922 9.161 -1.312 5.809 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.278 -0.192 6.309 1.00 0.00 H new ATOM 0 HB3 LYS A 922 11.043 -1.556 7.385 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.732 -2.824 6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.629 -1.961 4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.725 -0.019 5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.566 -0.615 7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.095 -2.228 5.363 1.00 0.00 H new ATOM 0 HE3 LYS A 922 15.861 -0.862 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 16.304 -2.915 7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 15.385 -1.872 8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 14.643 -3.196 7.544 1.00 0.00 H new ATOM 544 N PHE A 923 10.816 -2.317 3.223 1.00 0.00 N ATOM 545 CA PHE A 923 11.091 -2.060 1.814 1.00 0.00 C ATOM 546 C PHE A 923 9.905 -2.467 0.945 1.00 0.00 C ATOM 547 O PHE A 923 9.002 -3.170 1.398 1.00 0.00 O ATOM 548 CB PHE A 923 12.345 -2.817 1.371 1.00 0.00 C ATOM 549 CG PHE A 923 13.624 -2.183 1.838 1.00 0.00 C ATOM 550 CD1 PHE A 923 13.902 -0.857 1.548 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.549 -2.913 2.567 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.078 -0.270 1.976 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.726 -2.331 2.998 1.00 0.00 C ATOM 554 CZ PHE A 923 15.992 -1.008 2.702 1.00 0.00 C ATOM 0 H PHE A 923 11.026 -3.268 3.528 1.00 0.00 H new ATOM 0 HA PHE A 923 11.258 -0.990 1.692 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.296 -3.838 1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.356 -2.880 0.283 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.191 -0.275 0.981 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.348 -3.948 2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.282 0.765 1.743 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.438 -2.911 3.566 1.00 0.00 H new ATOM 0 HZ PHE A 923 16.912 -0.552 3.037 1.00 0.00 H new ATOM 564 N ALA A 924 9.915 -2.019 -0.307 1.00 0.00 N ATOM 565 CA ALA A 924 8.841 -2.337 -1.240 1.00 0.00 C ATOM 566 C ALA A 924 8.981 -3.758 -1.775 1.00 0.00 C ATOM 567 O ALA A 924 10.088 -4.222 -2.050 1.00 0.00 O ATOM 568 CB ALA A 924 8.827 -1.338 -2.388 1.00 0.00 C ATOM 0 H ALA A 924 10.655 -1.435 -0.698 1.00 0.00 H new ATOM 0 HA ALA A 924 7.895 -2.271 -0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.020 -1.587 -3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 924 8.671 -0.334 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 924 9.780 -1.377 -2.916 1.00 0.00 H new ATOM 574 N HIS A 925 7.853 -4.445 -1.920 1.00 0.00 N ATOM 575 CA HIS A 925 7.850 -5.814 -2.422 1.00 0.00 C ATOM 576 C HIS A 925 7.157 -5.894 -3.778 1.00 0.00 C ATOM 577 O HIS A 925 5.989 -6.268 -3.869 1.00 0.00 O ATOM 578 CB HIS A 925 7.156 -6.744 -1.426 1.00 0.00 C ATOM 579 CG HIS A 925 8.024 -7.140 -0.271 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.803 -8.273 0.483 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.120 -6.547 0.257 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.724 -8.359 1.425 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.536 -7.324 1.310 1.00 0.00 N ATOM 0 H HIS A 925 6.929 -4.076 -1.697 1.00 0.00 H new ATOM 0 HA HIS A 925 8.885 -6.132 -2.544 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.261 -6.252 -1.045 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.828 -7.643 -1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.582 -5.633 -0.086 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.800 -9.143 2.164 1.00 0.00 H new ATOM 0 HE2 HIS A 925 10.341 -7.133 1.906 1.00 0.00 H new ATOM 591 N GLY A 926 7.886 -5.539 -4.832 1.00 0.00 N ATOM 592 CA GLY A 926 7.325 -5.577 -6.170 1.00 0.00 C ATOM 593 C GLY A 926 7.295 -4.211 -6.825 1.00 0.00 C ATOM 594 O GLY A 926 6.673 -3.282 -6.311 1.00 0.00 O ATOM 0 H GLY A 926 8.855 -5.226 -4.783 1.00 0.00 H new ATOM 0 HA2 GLY A 926 7.910 -6.259 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.312 -5.977 -6.125 1.00 0.00 H new ATOM 598 N ASN A 927 7.972 -4.087 -7.962 1.00 0.00 N ATOM 599 CA ASN A 927 8.022 -2.823 -8.688 1.00 0.00 C ATOM 600 C ASN A 927 6.643 -2.174 -8.747 1.00 0.00 C ATOM 601 O ASN A 927 6.483 -0.999 -8.419 1.00 0.00 O ATOM 602 CB ASN A 927 8.555 -3.045 -10.105 1.00 0.00 C ATOM 603 CG ASN A 927 7.563 -3.778 -10.987 1.00 0.00 C ATOM 604 OD1 ASN A 927 6.691 -3.165 -11.602 1.00 0.00 O ATOM 605 ND2 ASN A 927 7.693 -5.098 -11.052 1.00 0.00 N ATOM 0 H ASN A 927 8.493 -4.846 -8.400 1.00 0.00 H new ATOM 0 HA ASN A 927 8.696 -2.153 -8.154 1.00 0.00 H new ATOM 0 HB2 ASN A 927 8.795 -2.082 -10.555 1.00 0.00 H new ATOM 0 HB3 ASN A 927 9.483 -3.614 -10.056 1.00 0.00 H new ATOM 0 HD21 ASN A 927 7.055 -5.646 -11.629 1.00 0.00 H new ATOM 0 HD22 ASN A 927 8.431 -5.564 -10.525 1.00 0.00 H new ATOM 612 N ALA A 928 5.648 -2.949 -9.167 1.00 0.00 N ATOM 613 CA ALA A 928 4.282 -2.451 -9.267 1.00 0.00 C ATOM 614 C ALA A 928 3.792 -1.917 -7.925 1.00 0.00 C ATOM 615 O ALA A 928 3.101 -0.901 -7.866 1.00 0.00 O ATOM 616 CB ALA A 928 3.356 -3.549 -9.770 1.00 0.00 C ATOM 0 H ALA A 928 5.763 -3.924 -9.443 1.00 0.00 H new ATOM 0 HA ALA A 928 4.273 -1.627 -9.981 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.339 -3.163 -9.840 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.687 -3.881 -10.754 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.378 -4.390 -9.077 1.00 0.00 H new ATOM 622 N GLU A 929 4.155 -2.610 -6.850 1.00 0.00 N ATOM 623 CA GLU A 929 3.750 -2.205 -5.509 1.00 0.00 C ATOM 624 C GLU A 929 4.303 -0.824 -5.168 1.00 0.00 C ATOM 625 O GLU A 929 3.567 0.059 -4.726 1.00 0.00 O ATOM 626 CB GLU A 929 4.230 -3.228 -4.477 1.00 0.00 C ATOM 627 CG GLU A 929 3.496 -3.143 -3.149 1.00 0.00 C ATOM 628 CD GLU A 929 3.594 -4.426 -2.346 1.00 0.00 C ATOM 629 OE1 GLU A 929 4.603 -4.604 -1.632 1.00 0.00 O ATOM 630 OE2 GLU A 929 2.660 -5.251 -2.431 1.00 0.00 O ATOM 0 H GLU A 929 4.728 -3.453 -6.882 1.00 0.00 H new ATOM 0 HA GLU A 929 2.661 -2.158 -5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.107 -4.230 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.296 -3.083 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 929 3.906 -2.320 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 929 2.447 -2.912 -3.332 1.00 0.00 H new ATOM 637 N LEU A 930 5.603 -0.646 -5.375 1.00 0.00 N ATOM 638 CA LEU A 930 6.256 0.627 -5.090 1.00 0.00 C ATOM 639 C LEU A 930 5.472 1.788 -5.693 1.00 0.00 C ATOM 640 O LEU A 930 5.121 2.742 -4.997 1.00 0.00 O ATOM 641 CB LEU A 930 7.685 0.623 -5.636 1.00 0.00 C ATOM 642 CG LEU A 930 8.536 1.847 -5.295 1.00 0.00 C ATOM 643 CD1 LEU A 930 8.978 1.801 -3.840 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.743 1.931 -6.219 1.00 0.00 C ATOM 0 H LEU A 930 6.226 -1.367 -5.739 1.00 0.00 H new ATOM 0 HA LEU A 930 6.287 0.757 -4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.194 -0.265 -5.260 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.638 0.529 -6.721 1.00 0.00 H new ATOM 0 HG LEU A 930 7.929 2.740 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 930 9.582 2.680 -3.615 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.101 1.789 -3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 930 9.568 0.901 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.337 2.808 -5.962 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.352 1.034 -6.105 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.405 2.011 -7.252 1.00 0.00 H new ATOM 656 N HIS A 931 5.198 1.701 -6.991 1.00 0.00 N ATOM 657 CA HIS A 931 4.453 2.743 -7.687 1.00 0.00 C ATOM 658 C HIS A 931 3.401 3.363 -6.772 1.00 0.00 C ATOM 659 O HIS A 931 3.322 4.583 -6.639 1.00 0.00 O ATOM 660 CB HIS A 931 3.784 2.172 -8.938 1.00 0.00 C ATOM 661 CG HIS A 931 4.734 1.466 -9.855 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.321 0.591 -10.838 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.085 1.510 -9.936 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.377 0.126 -11.482 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.459 0.669 -10.955 1.00 0.00 N ATOM 0 H HIS A 931 5.481 0.919 -7.582 1.00 0.00 H new ATOM 0 HA HIS A 931 5.156 3.522 -7.983 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.000 1.478 -8.636 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.300 2.982 -9.483 1.00 0.00 H new ATOM 0 HD2 HIS A 931 6.745 2.097 -9.315 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.358 -0.579 -12.300 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.417 0.492 -11.256 1.00 0.00 H new ATOM 673 N GLU A 932 2.595 2.512 -6.143 1.00 0.00 N ATOM 674 CA GLU A 932 1.548 2.978 -5.242 1.00 0.00 C ATOM 675 C GLU A 932 2.149 3.630 -4.000 1.00 0.00 C ATOM 676 O GLU A 932 1.688 4.681 -3.554 1.00 0.00 O ATOM 677 CB GLU A 932 0.642 1.814 -4.832 1.00 0.00 C ATOM 678 CG GLU A 932 -0.303 1.362 -5.933 1.00 0.00 C ATOM 679 CD GLU A 932 0.361 0.424 -6.923 1.00 0.00 C ATOM 680 OE1 GLU A 932 1.157 -0.433 -6.485 1.00 0.00 O ATOM 681 OE2 GLU A 932 0.085 0.548 -8.135 1.00 0.00 O ATOM 0 H GLU A 932 2.647 1.498 -6.241 1.00 0.00 H new ATOM 0 HA GLU A 932 0.954 3.723 -5.771 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.263 0.971 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.057 2.109 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -1.163 0.863 -5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.681 2.236 -6.464 1.00 0.00 H new ATOM 688 N TRP A 933 3.178 2.999 -3.447 1.00 0.00 N ATOM 689 CA TRP A 933 3.842 3.517 -2.257 1.00 0.00 C ATOM 690 C TRP A 933 4.250 4.973 -2.451 1.00 0.00 C ATOM 691 O TRP A 933 4.057 5.805 -1.565 1.00 0.00 O ATOM 692 CB TRP A 933 5.071 2.670 -1.924 1.00 0.00 C ATOM 693 CG TRP A 933 4.774 1.531 -0.996 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.557 0.954 -0.770 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.711 0.832 -0.169 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.681 -0.061 0.148 1.00 0.00 N ATOM 697 CE2 TRP A 933 4.992 -0.157 0.531 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.087 0.944 0.046 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.605 -1.025 1.430 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.693 0.082 0.940 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.953 -0.893 1.622 1.00 0.00 C ATOM 0 H TRP A 933 3.571 2.128 -3.804 1.00 0.00 H new ATOM 0 HA TRP A 933 3.138 3.464 -1.427 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.493 2.276 -2.848 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.832 3.308 -1.473 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.633 1.252 -1.243 1.00 0.00 H new ATOM 0 HE1 TRP A 933 2.920 -0.648 0.489 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.666 1.691 -0.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 5.036 -1.776 1.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.756 0.161 1.116 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.457 -1.553 2.313 1.00 0.00 H new ATOM 712 N GLU A 934 4.815 5.275 -3.616 1.00 0.00 N ATOM 713 CA GLU A 934 5.251 6.632 -3.925 1.00 0.00 C ATOM 714 C GLU A 934 4.120 7.631 -3.700 1.00 0.00 C ATOM 715 O GLU A 934 4.344 8.737 -3.211 1.00 0.00 O ATOM 716 CB GLU A 934 5.741 6.717 -5.372 1.00 0.00 C ATOM 717 CG GLU A 934 6.977 5.877 -5.647 1.00 0.00 C ATOM 718 CD GLU A 934 7.034 5.373 -7.076 1.00 0.00 C ATOM 719 OE1 GLU A 934 6.430 6.020 -7.957 1.00 0.00 O ATOM 720 OE2 GLU A 934 7.682 4.333 -7.313 1.00 0.00 O ATOM 0 H GLU A 934 4.981 4.599 -4.361 1.00 0.00 H new ATOM 0 HA GLU A 934 6.073 6.883 -3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 934 4.939 6.397 -6.037 1.00 0.00 H new ATOM 0 HB3 GLU A 934 5.959 7.758 -5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 934 7.868 6.469 -5.439 1.00 0.00 H new ATOM 0 HG3 GLU A 934 6.993 5.027 -4.965 1.00 0.00 H new ATOM 727 N GLU A 935 2.904 7.231 -4.062 1.00 0.00 N ATOM 728 CA GLU A 935 1.738 8.092 -3.900 1.00 0.00 C ATOM 729 C GLU A 935 1.307 8.156 -2.438 1.00 0.00 C ATOM 730 O GLU A 935 1.091 9.237 -1.890 1.00 0.00 O ATOM 731 CB GLU A 935 0.580 7.587 -4.763 1.00 0.00 C ATOM 732 CG GLU A 935 0.892 7.569 -6.251 1.00 0.00 C ATOM 733 CD GLU A 935 1.026 8.961 -6.835 1.00 0.00 C ATOM 734 OE1 GLU A 935 1.898 9.721 -6.364 1.00 0.00 O ATOM 735 OE2 GLU A 935 0.259 9.292 -7.763 1.00 0.00 O ATOM 0 H GLU A 935 2.701 6.318 -4.469 1.00 0.00 H new ATOM 0 HA GLU A 935 2.012 9.096 -4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.313 6.579 -4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 935 -0.292 8.218 -4.591 1.00 0.00 H new ATOM 0 HG2 GLU A 935 1.818 7.018 -6.418 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.103 7.032 -6.778 1.00 0.00 H new ATOM 742 N ARG A 936 1.184 6.990 -1.812 1.00 0.00 N ATOM 743 CA ARG A 936 0.777 6.912 -0.415 1.00 0.00 C ATOM 744 C ARG A 936 1.516 7.949 0.425 1.00 0.00 C ATOM 745 O ARG A 936 0.924 8.924 0.888 1.00 0.00 O ATOM 746 CB ARG A 936 1.041 5.510 0.138 1.00 0.00 C ATOM 747 CG ARG A 936 0.435 4.399 -0.704 1.00 0.00 C ATOM 748 CD ARG A 936 0.168 3.153 0.126 1.00 0.00 C ATOM 749 NE ARG A 936 -1.215 3.091 0.590 1.00 0.00 N ATOM 750 CZ ARG A 936 -2.212 2.597 -0.135 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.980 2.125 -1.352 1.00 0.00 N ATOM 752 NH2 ARG A 936 -3.444 2.574 0.357 1.00 0.00 N ATOM 0 H ARG A 936 1.361 6.086 -2.251 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.291 7.121 -0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 936 2.117 5.354 0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.641 5.447 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.497 4.746 -1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 936 1.110 4.153 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.391 2.267 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.839 3.138 0.985 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.427 3.447 1.522 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -1.034 2.141 -1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.747 1.746 -1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.626 2.936 1.293 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -4.209 2.194 -0.201 1.00 0.00 H new ATOM 766 N ARG A 937 2.813 7.731 0.619 1.00 0.00 N ATOM 767 CA ARG A 937 3.633 8.646 1.404 1.00 0.00 C ATOM 768 C ARG A 937 3.453 10.084 0.926 1.00 0.00 C ATOM 769 O ARG A 937 3.011 10.949 1.683 1.00 0.00 O ATOM 770 CB ARG A 937 5.107 8.248 1.314 1.00 0.00 C ATOM 771 CG ARG A 937 5.956 8.794 2.452 1.00 0.00 C ATOM 772 CD ARG A 937 5.855 7.918 3.691 1.00 0.00 C ATOM 773 NE ARG A 937 6.857 8.271 4.693 1.00 0.00 N ATOM 774 CZ ARG A 937 6.714 8.031 5.992 1.00 0.00 C ATOM 775 NH1 ARG A 937 5.617 7.441 6.443 1.00 0.00 N ATOM 776 NH2 ARG A 937 7.671 8.382 6.842 1.00 0.00 N ATOM 0 H ARG A 937 3.318 6.929 0.243 1.00 0.00 H new ATOM 0 HA ARG A 937 3.310 8.584 2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 937 5.181 7.161 1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.513 8.602 0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 937 6.996 8.857 2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 937 5.635 9.807 2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 937 4.859 8.015 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 937 5.978 6.873 3.407 1.00 0.00 H new ATOM 0 HE ARG A 937 7.714 8.727 4.378 1.00 0.00 H new ATOM 0 HH11 ARG A 937 4.880 7.170 5.793 1.00 0.00 H new ATOM 0 HH12 ARG A 937 5.510 7.258 7.441 1.00 0.00 H new ATOM 0 HH21 ARG A 937 8.517 8.836 6.498 1.00 0.00 H new ATOM 0 HH22 ARG A 937 7.560 8.197 7.839 1.00 0.00 H new ATOM 790 N ASP A 938 3.799 10.331 -0.332 1.00 0.00 N ATOM 791 CA ASP A 938 3.675 11.664 -0.911 1.00 0.00 C ATOM 792 C ASP A 938 2.392 12.343 -0.443 1.00 0.00 C ATOM 793 O ASP A 938 2.410 13.494 -0.008 1.00 0.00 O ATOM 794 CB ASP A 938 3.697 11.584 -2.438 1.00 0.00 C ATOM 795 CG ASP A 938 5.053 11.171 -2.977 1.00 0.00 C ATOM 796 OD1 ASP A 938 5.785 10.457 -2.260 1.00 0.00 O ATOM 797 OD2 ASP A 938 5.382 11.562 -4.117 1.00 0.00 O ATOM 0 H ASP A 938 4.168 9.626 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 938 4.523 12.260 -0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 938 2.944 10.871 -2.772 1.00 0.00 H new ATOM 0 HB3 ASP A 938 3.424 12.554 -2.854 1.00 0.00 H new