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 -171:sc= -1.58 USER MOD Set 1.2: A 915 CYS SG : rot -175:sc= -1.09 USER MOD Set 1.3: A 921 CYS SG : rot 132:sc= -1.31 USER MOD Set 1.4: A 925 HIS : no HE2:sc= -1.51 K(o=-5.5,f=-8.6) USER MOD Set 2.1: A 903 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 922 LYS NZ :NH3+ -148:sc= 0.96 (180deg=0.355) USER MOD Single : A 897 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 901 THR OG1 : rot 140:sc= 0 USER MOD Single : A 905 SER OG : rot 180:sc= 0 USER MOD Single : A 910 TYR OH : rot 109:sc= 0.184 USER MOD Single : A 911 MET CE :methyl 172:sc= -1.64! (180deg=-1.75!) USER MOD Single : A 912 ASN : amide:sc=-0.00681 X(o=-0.0068,f=-0.22) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 919 ASN : amide:sc= -0.147 K(o=-0.15,f=-4.9!) USER MOD Single : A 920 SER OG : rot 180:sc= 0 USER MOD Single : A 927 ASN : amide:sc= -0.347 X(o=-0.35,f=-0.41) USER MOD Single : A 931 HIS : no HD1:sc= -0.527 X(o=-0.53,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.519 -1.967 -1.490 1.00 0.00 N ATOM 156 CA HIS A 897 -1.418 -2.808 -1.032 1.00 0.00 C ATOM 157 C HIS A 897 -0.791 -2.238 0.237 1.00 0.00 C ATOM 158 O HIS A 897 -1.260 -1.236 0.776 1.00 0.00 O ATOM 159 CB HIS A 897 -0.358 -2.938 -2.125 1.00 0.00 C ATOM 160 CG HIS A 897 -0.831 -3.687 -3.333 1.00 0.00 C ATOM 161 ND1 HIS A 897 -1.289 -4.986 -3.281 1.00 0.00 N ATOM 162 CD2 HIS A 897 -0.916 -3.311 -4.630 1.00 0.00 C ATOM 163 CE1 HIS A 897 -1.634 -5.378 -4.494 1.00 0.00 C ATOM 164 NE2 HIS A 897 -1.418 -4.379 -5.332 1.00 0.00 N ATOM 0 HA HIS A 897 -1.818 -3.796 -0.806 1.00 0.00 H new ATOM 0 HB2 HIS A 897 -0.037 -1.942 -2.428 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.516 -3.443 -1.714 1.00 0.00 H new ATOM 0 HD2 HIS A 897 -0.640 -2.350 -5.037 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -2.026 -6.350 -4.757 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -1.595 -4.398 -6.336 1.00 0.00 H new ATOM 172 N ARG A 898 0.270 -2.885 0.709 1.00 0.00 N ATOM 173 CA ARG A 898 0.959 -2.444 1.915 1.00 0.00 C ATOM 174 C ARG A 898 1.311 -0.961 1.829 1.00 0.00 C ATOM 175 O ARG A 898 1.368 -0.388 0.741 1.00 0.00 O ATOM 176 CB ARG A 898 2.229 -3.268 2.133 1.00 0.00 C ATOM 177 CG ARG A 898 2.009 -4.768 2.019 1.00 0.00 C ATOM 178 CD ARG A 898 0.943 -5.249 2.991 1.00 0.00 C ATOM 179 NE ARG A 898 0.892 -6.707 3.068 1.00 0.00 N ATOM 180 CZ ARG A 898 0.197 -7.464 2.226 1.00 0.00 C ATOM 181 NH1 ARG A 898 -0.501 -6.904 1.248 1.00 0.00 N ATOM 182 NH2 ARG A 898 0.200 -8.784 2.362 1.00 0.00 N ATOM 0 H ARG A 898 0.671 -3.716 0.274 1.00 0.00 H new ATOM 0 HA ARG A 898 0.288 -2.592 2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 898 2.979 -2.963 1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.633 -3.043 3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 898 1.713 -5.017 1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 898 2.945 -5.290 2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 898 1.144 -4.840 3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 898 -0.030 -4.868 2.680 1.00 0.00 H new ATOM 0 HE ARG A 898 1.419 -7.169 3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 898 -0.505 -5.890 1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -1.034 -7.487 0.603 1.00 0.00 H new ATOM 0 HH21 ARG A 898 0.736 -9.218 3.113 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -0.334 -9.365 1.715 1.00 0.00 H new ATOM 196 N PHE A 899 1.545 -0.346 2.983 1.00 0.00 N ATOM 197 CA PHE A 899 1.890 1.070 3.038 1.00 0.00 C ATOM 198 C PHE A 899 3.397 1.258 3.187 1.00 0.00 C ATOM 199 O PHE A 899 4.069 0.533 3.921 1.00 0.00 O ATOM 200 CB PHE A 899 1.163 1.748 4.201 1.00 0.00 C ATOM 201 CG PHE A 899 1.287 3.245 4.194 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.501 3.854 4.468 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.189 4.043 3.914 1.00 0.00 C ATOM 204 CE1 PHE A 899 2.618 5.232 4.463 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.301 5.421 3.906 1.00 0.00 C ATOM 206 CZ PHE A 899 1.516 6.016 4.182 1.00 0.00 C ATOM 0 H PHE A 899 1.502 -0.805 3.893 1.00 0.00 H new ATOM 0 HA PHE A 899 1.575 1.532 2.102 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.107 1.479 4.166 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.559 1.363 5.141 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.366 3.246 4.688 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.765 3.583 3.700 1.00 0.00 H new ATOM 0 HE1 PHE A 899 3.570 5.695 4.679 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.562 6.032 3.684 1.00 0.00 H new ATOM 0 HZ PHE A 899 1.605 7.092 4.178 1.00 0.00 H new ATOM 216 N PRO A 900 3.942 2.254 2.474 1.00 0.00 N ATOM 217 CA PRO A 900 5.375 2.561 2.509 1.00 0.00 C ATOM 218 C PRO A 900 5.809 3.151 3.846 1.00 0.00 C ATOM 219 O PRO A 900 5.752 4.364 4.050 1.00 0.00 O ATOM 220 CB PRO A 900 5.544 3.592 1.390 1.00 0.00 C ATOM 221 CG PRO A 900 4.205 4.231 1.257 1.00 0.00 C ATOM 222 CD PRO A 900 3.201 3.158 1.578 1.00 0.00 C ATOM 0 HA PRO A 900 5.986 1.668 2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.310 4.326 1.641 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.850 3.118 0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.106 5.075 1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.055 4.617 0.249 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.316 3.568 2.064 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.862 2.643 0.679 1.00 0.00 H new ATOM 230 N THR A 901 6.242 2.284 4.757 1.00 0.00 N ATOM 231 CA THR A 901 6.685 2.719 6.075 1.00 0.00 C ATOM 232 C THR A 901 7.333 4.098 6.011 1.00 0.00 C ATOM 233 O THR A 901 7.200 4.901 6.933 1.00 0.00 O ATOM 234 CB THR A 901 7.687 1.722 6.689 1.00 0.00 C ATOM 235 OG1 THR A 901 8.878 1.674 5.896 1.00 0.00 O ATOM 236 CG2 THR A 901 7.077 0.332 6.783 1.00 0.00 C ATOM 0 H THR A 901 6.295 1.277 4.605 1.00 0.00 H new ATOM 0 HA THR A 901 5.797 2.766 6.706 1.00 0.00 H new ATOM 0 HB THR A 901 7.935 2.061 7.695 1.00 0.00 H new ATOM 0 HG1 THR A 901 9.661 1.623 6.484 1.00 0.00 H new ATOM 0 HG21 THR A 901 7.802 -0.355 7.219 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.187 0.367 7.411 1.00 0.00 H new ATOM 0 HG23 THR A 901 6.804 -0.014 5.786 1.00 0.00 H new ATOM 244 N GLY A 902 8.035 4.366 4.914 1.00 0.00 N ATOM 245 CA GLY A 902 8.693 5.649 4.750 1.00 0.00 C ATOM 246 C GLY A 902 9.879 5.577 3.809 1.00 0.00 C ATOM 247 O GLY A 902 10.392 6.604 3.365 1.00 0.00 O ATOM 0 H GLY A 902 8.160 3.718 4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 902 7.975 6.376 4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.027 6.010 5.723 1.00 0.00 H new ATOM 251 N TYR A 903 10.318 4.360 3.506 1.00 0.00 N ATOM 252 CA TYR A 903 11.454 4.157 2.616 1.00 0.00 C ATOM 253 C TYR A 903 11.010 4.161 1.156 1.00 0.00 C ATOM 254 O TYR A 903 9.826 4.012 0.855 1.00 0.00 O ATOM 255 CB TYR A 903 12.157 2.839 2.944 1.00 0.00 C ATOM 256 CG TYR A 903 12.854 2.842 4.285 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.129 2.926 5.467 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.239 2.759 4.371 1.00 0.00 C ATOM 259 CE1 TYR A 903 12.762 2.930 6.695 1.00 0.00 C ATOM 260 CE2 TYR A 903 14.880 2.761 5.595 1.00 0.00 C ATOM 261 CZ TYR A 903 14.137 2.847 6.754 1.00 0.00 C ATOM 262 OH TYR A 903 14.771 2.849 7.975 1.00 0.00 O ATOM 0 H TYR A 903 9.904 3.499 3.864 1.00 0.00 H new ATOM 0 HA TYR A 903 12.152 4.980 2.766 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.424 2.032 2.927 1.00 0.00 H new ATOM 0 HB3 TYR A 903 12.888 2.623 2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.052 2.989 5.425 1.00 0.00 H new ATOM 0 HD2 TYR A 903 14.824 2.692 3.466 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.183 2.998 7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 903 15.957 2.696 5.644 1.00 0.00 H new ATOM 0 HH TYR A 903 15.740 2.783 7.841 1.00 0.00 H new ATOM 272 N PHE A 904 11.970 4.330 0.253 1.00 0.00 N ATOM 273 CA PHE A 904 11.680 4.353 -1.176 1.00 0.00 C ATOM 274 C PHE A 904 12.643 3.450 -1.941 1.00 0.00 C ATOM 275 O PHE A 904 13.179 3.835 -2.981 1.00 0.00 O ATOM 276 CB PHE A 904 11.768 5.783 -1.713 1.00 0.00 C ATOM 277 CG PHE A 904 11.590 5.877 -3.201 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.539 5.226 -3.829 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.473 6.614 -3.973 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.372 5.311 -5.198 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.310 6.703 -5.343 1.00 0.00 C ATOM 282 CZ PHE A 904 11.259 6.049 -5.956 1.00 0.00 C ATOM 0 H PHE A 904 12.956 4.453 0.485 1.00 0.00 H new ATOM 0 HA PHE A 904 10.666 3.980 -1.322 1.00 0.00 H new ATOM 0 HB2 PHE A 904 11.008 6.393 -1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.736 6.205 -1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.843 4.646 -3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 904 13.298 7.125 -3.499 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.548 4.801 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 904 13.004 7.283 -5.933 1.00 0.00 H new ATOM 0 HZ PHE A 904 11.131 6.115 -7.026 1.00 0.00 H new ATOM 292 N SER A 905 12.859 2.247 -1.419 1.00 0.00 N ATOM 293 CA SER A 905 13.761 1.290 -2.049 1.00 0.00 C ATOM 294 C SER A 905 13.125 -0.095 -2.112 1.00 0.00 C ATOM 295 O SER A 905 12.256 -0.429 -1.306 1.00 0.00 O ATOM 296 CB SER A 905 15.083 1.223 -1.284 1.00 0.00 C ATOM 297 OG SER A 905 15.885 2.361 -1.548 1.00 0.00 O ATOM 0 H SER A 905 12.421 1.912 -0.561 1.00 0.00 H new ATOM 0 HA SER A 905 13.956 1.628 -3.067 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.884 1.155 -0.214 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.624 0.320 -1.566 1.00 0.00 H new ATOM 0 HG SER A 905 16.724 2.294 -1.045 1.00 0.00 H new ATOM 303 N ILE A 906 13.565 -0.898 -3.076 1.00 0.00 N ATOM 304 CA ILE A 906 13.040 -2.247 -3.244 1.00 0.00 C ATOM 305 C ILE A 906 13.760 -3.234 -2.331 1.00 0.00 C ATOM 306 O ILE A 906 14.970 -3.136 -2.123 1.00 0.00 O ATOM 307 CB ILE A 906 13.171 -2.725 -4.702 1.00 0.00 C ATOM 308 CG1 ILE A 906 12.200 -1.957 -5.602 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.916 -4.222 -4.795 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.745 -2.196 -5.264 1.00 0.00 C ATOM 0 H ILE A 906 14.283 -0.637 -3.752 1.00 0.00 H new ATOM 0 HA ILE A 906 11.984 -2.210 -2.976 1.00 0.00 H new ATOM 0 HB ILE A 906 14.187 -2.528 -5.043 1.00 0.00 H new ATOM 0 HG12 ILE A 906 12.412 -0.891 -5.525 1.00 0.00 H new ATOM 0 HG13 ILE A 906 12.375 -2.243 -6.639 1.00 0.00 H new ATOM 0 HG21 ILE A 906 13.012 -4.544 -5.832 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.643 -4.754 -4.181 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.910 -4.442 -4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 906 10.115 -1.620 -5.942 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.517 -3.257 -5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.554 -1.883 -4.237 1.00 0.00 H new ATOM 322 N CYS A 907 13.008 -4.187 -1.790 1.00 0.00 N ATOM 323 CA CYS A 907 13.574 -5.194 -0.900 1.00 0.00 C ATOM 324 C CYS A 907 14.354 -6.242 -1.690 1.00 0.00 C ATOM 325 O CYS A 907 13.778 -7.002 -2.468 1.00 0.00 O ATOM 326 CB CYS A 907 12.465 -5.871 -0.092 1.00 0.00 C ATOM 327 SG CYS A 907 13.072 -6.985 1.215 1.00 0.00 S ATOM 0 H CYS A 907 12.006 -4.283 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 907 14.260 -4.694 -0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.840 -5.102 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 907 11.829 -6.438 -0.772 1.00 0.00 H new ATOM 0 HG CYS A 907 12.075 -7.656 1.711 1.00 0.00 H new ATOM 332 N ASP A 908 15.665 -6.274 -1.483 1.00 0.00 N ATOM 333 CA ASP A 908 16.525 -7.229 -2.174 1.00 0.00 C ATOM 334 C ASP A 908 16.074 -8.661 -1.903 1.00 0.00 C ATOM 335 O ASP A 908 16.055 -9.497 -2.807 1.00 0.00 O ATOM 336 CB ASP A 908 17.979 -7.047 -1.737 1.00 0.00 C ATOM 337 CG ASP A 908 18.718 -6.036 -2.591 1.00 0.00 C ATOM 338 OD1 ASP A 908 18.665 -6.156 -3.834 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.350 -5.124 -2.018 1.00 0.00 O ATOM 0 H ASP A 908 16.156 -5.650 -0.843 1.00 0.00 H new ATOM 0 HA ASP A 908 16.450 -7.040 -3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 908 18.005 -6.726 -0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.493 -8.007 -1.788 1.00 0.00 H new ATOM 344 N ARG A 909 15.714 -8.936 -0.654 1.00 0.00 N ATOM 345 CA ARG A 909 15.266 -10.268 -0.264 1.00 0.00 C ATOM 346 C ARG A 909 14.042 -10.688 -1.073 1.00 0.00 C ATOM 347 O ARG A 909 13.979 -11.806 -1.586 1.00 0.00 O ATOM 348 CB ARG A 909 14.939 -10.301 1.230 1.00 0.00 C ATOM 349 CG ARG A 909 16.111 -9.918 2.119 1.00 0.00 C ATOM 350 CD ARG A 909 16.118 -8.427 2.419 1.00 0.00 C ATOM 351 NE ARG A 909 16.722 -8.133 3.715 1.00 0.00 N ATOM 352 CZ ARG A 909 18.033 -8.088 3.922 1.00 0.00 C ATOM 353 NH1 ARG A 909 18.873 -8.317 2.922 1.00 0.00 N ATOM 354 NH2 ARG A 909 18.506 -7.813 5.131 1.00 0.00 N ATOM 0 H ARG A 909 15.724 -8.255 0.105 1.00 0.00 H new ATOM 0 HA ARG A 909 16.074 -10.971 -0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 909 14.108 -9.623 1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.603 -11.303 1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.059 -10.478 3.053 1.00 0.00 H new ATOM 0 HG3 ARG A 909 17.045 -10.197 1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 909 16.666 -7.902 1.636 1.00 0.00 H new ATOM 0 HD3 ARG A 909 15.096 -8.049 2.401 1.00 0.00 H new ATOM 0 HE ARG A 909 16.103 -7.952 4.505 1.00 0.00 H new ATOM 0 HH11 ARG A 909 18.513 -8.528 1.991 1.00 0.00 H new ATOM 0 HH12 ARG A 909 19.880 -8.282 3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 909 17.862 -7.636 5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 909 19.513 -7.779 5.289 1.00 0.00 H new ATOM 368 N TYR A 910 13.073 -9.786 -1.183 1.00 0.00 N ATOM 369 CA TYR A 910 11.851 -10.065 -1.927 1.00 0.00 C ATOM 370 C TYR A 910 12.142 -10.216 -3.417 1.00 0.00 C ATOM 371 O TYR A 910 11.727 -11.189 -4.046 1.00 0.00 O ATOM 372 CB TYR A 910 10.829 -8.947 -1.707 1.00 0.00 C ATOM 373 CG TYR A 910 9.624 -9.041 -2.615 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.520 -9.807 -2.261 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.590 -8.365 -3.828 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.418 -9.896 -3.088 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.491 -8.447 -4.661 1.00 0.00 C ATOM 378 CZ TYR A 910 7.407 -9.214 -4.287 1.00 0.00 C ATOM 379 OH TYR A 910 6.311 -9.299 -5.114 1.00 0.00 O ATOM 0 H TYR A 910 13.110 -8.856 -0.766 1.00 0.00 H new ATOM 0 HA TYR A 910 11.438 -11.004 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.495 -8.971 -0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.317 -7.985 -1.863 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.524 -10.342 -1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 910 10.437 -7.765 -4.125 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.569 -10.497 -2.798 1.00 0.00 H new ATOM 0 HE2 TYR A 910 8.480 -7.914 -5.600 1.00 0.00 H new ATOM 0 HH TYR A 910 5.832 -8.444 -5.112 1.00 0.00 H new ATOM 389 N MET A 911 12.859 -9.246 -3.974 1.00 0.00 N ATOM 390 CA MET A 911 13.209 -9.272 -5.390 1.00 0.00 C ATOM 391 C MET A 911 13.956 -10.554 -5.743 1.00 0.00 C ATOM 392 O MET A 911 13.772 -11.114 -6.822 1.00 0.00 O ATOM 393 CB MET A 911 14.063 -8.055 -5.749 1.00 0.00 C ATOM 394 CG MET A 911 13.248 -6.843 -6.169 1.00 0.00 C ATOM 395 SD MET A 911 12.403 -7.087 -7.743 1.00 0.00 S ATOM 396 CE MET A 911 10.691 -7.063 -7.216 1.00 0.00 C ATOM 0 H MET A 911 13.209 -8.433 -3.467 1.00 0.00 H new ATOM 0 HA MET A 911 12.285 -9.241 -5.967 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.680 -7.788 -4.891 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.742 -8.324 -6.558 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.512 -6.619 -5.397 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.905 -5.976 -6.244 1.00 0.00 H new ATOM 0 HE1 MET A 911 10.041 -7.059 -8.091 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.483 -7.947 -6.613 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.505 -6.168 -6.623 1.00 0.00 H new ATOM 406 N ASN A 912 14.800 -11.013 -4.824 1.00 0.00 N ATOM 407 CA ASN A 912 15.576 -12.230 -5.039 1.00 0.00 C ATOM 408 C ASN A 912 14.661 -13.446 -5.147 1.00 0.00 C ATOM 409 O ASN A 912 14.847 -14.300 -6.013 1.00 0.00 O ATOM 410 CB ASN A 912 16.576 -12.429 -3.899 1.00 0.00 C ATOM 411 CG ASN A 912 17.913 -11.771 -4.181 1.00 0.00 C ATOM 412 OD1 ASN A 912 18.958 -12.422 -4.146 1.00 0.00 O ATOM 413 ND2 ASN A 912 17.886 -10.473 -4.462 1.00 0.00 N ATOM 0 H ASN A 912 14.964 -10.561 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 912 16.121 -12.124 -5.977 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.160 -12.020 -2.979 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.727 -13.496 -3.734 1.00 0.00 H new ATOM 0 HD21 ASN A 912 18.754 -9.976 -4.660 1.00 0.00 H new ATOM 0 HD22 ASN A 912 16.997 -9.973 -4.480 1.00 0.00 H new ATOM 420 N GLY A 913 13.673 -13.518 -4.261 1.00 0.00 N ATOM 421 CA GLY A 913 12.744 -14.632 -4.274 1.00 0.00 C ATOM 422 C GLY A 913 11.823 -14.634 -3.070 1.00 0.00 C ATOM 423 O GLY A 913 10.600 -14.669 -3.213 1.00 0.00 O ATOM 0 H GLY A 913 13.499 -12.824 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.146 -14.592 -5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.303 -15.567 -4.301 1.00 0.00 H new ATOM 427 N THR A 914 12.410 -14.598 -1.878 1.00 0.00 N ATOM 428 CA THR A 914 11.635 -14.598 -0.644 1.00 0.00 C ATOM 429 C THR A 914 12.208 -13.610 0.366 1.00 0.00 C ATOM 430 O THR A 914 13.424 -13.440 0.462 1.00 0.00 O ATOM 431 CB THR A 914 11.593 -16.000 -0.007 1.00 0.00 C ATOM 432 OG1 THR A 914 10.808 -15.971 1.190 1.00 0.00 O ATOM 433 CG2 THR A 914 12.997 -16.491 0.313 1.00 0.00 C ATOM 0 H THR A 914 13.420 -14.568 -1.741 1.00 0.00 H new ATOM 0 HA THR A 914 10.621 -14.296 -0.908 1.00 0.00 H new ATOM 0 HB THR A 914 11.139 -16.686 -0.722 1.00 0.00 H new ATOM 0 HG1 THR A 914 10.785 -16.866 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 914 12.942 -17.483 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 914 13.583 -16.540 -0.605 1.00 0.00 H new ATOM 0 HG23 THR A 914 13.473 -15.803 1.011 1.00 0.00 H new ATOM 441 N CYS A 915 11.326 -12.961 1.118 1.00 0.00 N ATOM 442 CA CYS A 915 11.743 -11.990 2.122 1.00 0.00 C ATOM 443 C CYS A 915 11.379 -12.466 3.525 1.00 0.00 C ATOM 444 O CYS A 915 10.335 -13.080 3.747 1.00 0.00 O ATOM 445 CB CYS A 915 11.095 -10.631 1.848 1.00 0.00 C ATOM 446 SG CYS A 915 10.981 -9.553 3.312 1.00 0.00 S ATOM 0 H CYS A 915 10.316 -13.090 1.051 1.00 0.00 H new ATOM 0 HA CYS A 915 12.827 -11.887 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 915 11.667 -10.117 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.093 -10.792 1.450 1.00 0.00 H new ATOM 0 HG CYS A 915 10.333 -8.469 3.003 1.00 0.00 H new ATOM 451 N PRO A 916 12.259 -12.178 4.495 1.00 0.00 N ATOM 452 CA PRO A 916 12.052 -12.567 5.893 1.00 0.00 C ATOM 453 C PRO A 916 10.921 -11.783 6.551 1.00 0.00 C ATOM 454 O PRO A 916 10.067 -12.358 7.224 1.00 0.00 O ATOM 455 CB PRO A 916 13.391 -12.233 6.556 1.00 0.00 C ATOM 456 CG PRO A 916 13.977 -11.159 5.705 1.00 0.00 C ATOM 457 CD PRO A 916 13.524 -11.449 4.301 1.00 0.00 C ATOM 0 HA PRO A 916 11.764 -13.614 5.987 1.00 0.00 H new ATOM 0 HB2 PRO A 916 13.251 -11.893 7.582 1.00 0.00 H new ATOM 0 HB3 PRO A 916 14.042 -13.106 6.596 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.637 -10.175 6.029 1.00 0.00 H new ATOM 0 HG3 PRO A 916 15.065 -11.158 5.772 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.376 -10.533 3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.255 -12.049 3.759 1.00 0.00 H new ATOM 465 N GLU A 917 10.924 -10.469 6.352 1.00 0.00 N ATOM 466 CA GLU A 917 9.897 -9.608 6.927 1.00 0.00 C ATOM 467 C GLU A 917 8.510 -10.014 6.439 1.00 0.00 C ATOM 468 O GLU A 917 7.722 -10.594 7.185 1.00 0.00 O ATOM 469 CB GLU A 917 10.168 -8.145 6.569 1.00 0.00 C ATOM 470 CG GLU A 917 11.489 -7.621 7.106 1.00 0.00 C ATOM 471 CD GLU A 917 11.704 -7.970 8.566 1.00 0.00 C ATOM 472 OE1 GLU A 917 10.980 -7.419 9.421 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.598 -8.794 8.853 1.00 0.00 O ATOM 0 H GLU A 917 11.625 -9.978 5.798 1.00 0.00 H new ATOM 0 HA GLU A 917 9.929 -9.722 8.011 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.158 -8.037 5.484 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.357 -7.529 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.307 -8.032 6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 917 11.522 -6.538 6.986 1.00 0.00 H new ATOM 480 N GLY A 918 8.218 -9.705 5.179 1.00 0.00 N ATOM 481 CA GLY A 918 6.926 -10.044 4.612 1.00 0.00 C ATOM 482 C GLY A 918 6.016 -8.839 4.481 1.00 0.00 C ATOM 483 O GLY A 918 6.208 -8.000 3.602 1.00 0.00 O ATOM 0 H GLY A 918 8.853 -9.226 4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.071 -10.495 3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.443 -10.794 5.239 1.00 0.00 H new ATOM 487 N ASN A 919 5.020 -8.753 5.357 1.00 0.00 N ATOM 488 CA ASN A 919 4.075 -7.643 5.333 1.00 0.00 C ATOM 489 C ASN A 919 4.564 -6.494 6.210 1.00 0.00 C ATOM 490 O ASN A 919 4.360 -5.323 5.887 1.00 0.00 O ATOM 491 CB ASN A 919 2.696 -8.109 5.806 1.00 0.00 C ATOM 492 CG ASN A 919 2.671 -8.429 7.288 1.00 0.00 C ATOM 493 OD1 ASN A 919 3.576 -9.082 7.809 1.00 0.00 O ATOM 494 ND2 ASN A 919 1.632 -7.970 7.975 1.00 0.00 N ATOM 0 H ASN A 919 4.847 -9.439 6.092 1.00 0.00 H new ATOM 0 HA ASN A 919 3.998 -7.286 4.306 1.00 0.00 H new ATOM 0 HB2 ASN A 919 1.960 -7.334 5.592 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.401 -8.993 5.241 1.00 0.00 H new ATOM 0 HD21 ASN A 919 1.561 -8.154 8.976 1.00 0.00 H new ATOM 0 HD22 ASN A 919 0.905 -7.433 7.502 1.00 0.00 H new ATOM 501 N SER A 920 5.210 -6.837 7.320 1.00 0.00 N ATOM 502 CA SER A 920 5.726 -5.834 8.245 1.00 0.00 C ATOM 503 C SER A 920 7.126 -5.387 7.836 1.00 0.00 C ATOM 504 O SER A 920 7.940 -5.009 8.678 1.00 0.00 O ATOM 505 CB SER A 920 5.751 -6.390 9.670 1.00 0.00 C ATOM 506 OG SER A 920 4.441 -6.505 10.196 1.00 0.00 O ATOM 0 H SER A 920 5.389 -7.801 7.601 1.00 0.00 H new ATOM 0 HA SER A 920 5.064 -4.969 8.212 1.00 0.00 H new ATOM 0 HB2 SER A 920 6.235 -7.367 9.674 1.00 0.00 H new ATOM 0 HB3 SER A 920 6.346 -5.737 10.308 1.00 0.00 H new ATOM 0 HG SER A 920 4.485 -6.864 11.107 1.00 0.00 H new ATOM 512 N CYS A 921 7.398 -5.432 6.536 1.00 0.00 N ATOM 513 CA CYS A 921 8.699 -5.033 6.013 1.00 0.00 C ATOM 514 C CYS A 921 8.738 -3.532 5.739 1.00 0.00 C ATOM 515 O CYS A 921 7.702 -2.902 5.520 1.00 0.00 O ATOM 516 CB CYS A 921 9.015 -5.805 4.730 1.00 0.00 C ATOM 517 SG CYS A 921 10.780 -5.809 4.281 1.00 0.00 S ATOM 0 H CYS A 921 6.735 -5.741 5.825 1.00 0.00 H new ATOM 0 HA CYS A 921 9.452 -5.267 6.765 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.678 -6.835 4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.443 -5.373 3.909 1.00 0.00 H new ATOM 0 HG CYS A 921 11.155 -7.023 4.004 1.00 0.00 H new ATOM 522 N LYS A 922 9.939 -2.965 5.752 1.00 0.00 N ATOM 523 CA LYS A 922 10.115 -1.539 5.504 1.00 0.00 C ATOM 524 C LYS A 922 10.407 -1.275 4.030 1.00 0.00 C ATOM 525 O LYS A 922 10.184 -0.172 3.531 1.00 0.00 O ATOM 526 CB LYS A 922 11.252 -0.986 6.367 1.00 0.00 C ATOM 527 CG LYS A 922 12.630 -1.447 5.925 1.00 0.00 C ATOM 528 CD LYS A 922 13.724 -0.564 6.501 1.00 0.00 C ATOM 529 CE LYS A 922 15.103 -1.163 6.271 1.00 0.00 C ATOM 530 NZ LYS A 922 16.180 -0.142 6.393 1.00 0.00 N ATOM 0 H LYS A 922 10.806 -3.472 5.932 1.00 0.00 H new ATOM 0 HA LYS A 922 9.187 -1.033 5.769 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.218 0.103 6.344 1.00 0.00 H new ATOM 0 HB3 LYS A 922 11.092 -1.288 7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.789 -2.478 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.687 -1.435 4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.674 0.424 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.559 -0.429 7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.277 -1.962 6.992 1.00 0.00 H new ATOM 0 HE3 LYS A 922 15.142 -1.615 5.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 16.962 -0.383 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 15.802 0.793 6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 16.530 -0.122 7.372 1.00 0.00 H new ATOM 544 N PHE A 923 10.906 -2.294 3.339 1.00 0.00 N ATOM 545 CA PHE A 923 11.228 -2.172 1.922 1.00 0.00 C ATOM 546 C PHE A 923 10.034 -2.564 1.057 1.00 0.00 C ATOM 547 O PHE A 923 9.045 -3.103 1.553 1.00 0.00 O ATOM 548 CB PHE A 923 12.433 -3.048 1.574 1.00 0.00 C ATOM 549 CG PHE A 923 13.742 -2.484 2.049 1.00 0.00 C ATOM 550 CD1 PHE A 923 14.049 -1.148 1.848 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.665 -3.290 2.695 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.252 -0.625 2.284 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.869 -2.772 3.134 1.00 0.00 C ATOM 554 CZ PHE A 923 16.163 -1.439 2.927 1.00 0.00 C ATOM 0 H PHE A 923 11.096 -3.214 3.737 1.00 0.00 H new ATOM 0 HA PHE A 923 11.474 -1.130 1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.292 -4.036 2.012 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.475 -3.181 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.340 -0.508 1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.442 -4.334 2.857 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.479 0.418 2.122 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.580 -3.410 3.639 1.00 0.00 H new ATOM 0 HZ PHE A 923 17.104 -1.034 3.268 1.00 0.00 H new ATOM 564 N ALA A 924 10.133 -2.288 -0.239 1.00 0.00 N ATOM 565 CA ALA A 924 9.063 -2.612 -1.174 1.00 0.00 C ATOM 566 C ALA A 924 9.145 -4.069 -1.619 1.00 0.00 C ATOM 567 O ALA A 924 10.223 -4.664 -1.631 1.00 0.00 O ATOM 568 CB ALA A 924 9.116 -1.686 -2.379 1.00 0.00 C ATOM 0 H ALA A 924 10.944 -1.840 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 924 8.111 -2.469 -0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.311 -1.940 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 924 9.000 -0.653 -2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 924 10.075 -1.800 -2.884 1.00 0.00 H new ATOM 574 N HIS A 925 8.000 -4.637 -1.983 1.00 0.00 N ATOM 575 CA HIS A 925 7.943 -6.025 -2.429 1.00 0.00 C ATOM 576 C HIS A 925 7.380 -6.118 -3.844 1.00 0.00 C ATOM 577 O HIS A 925 6.271 -6.608 -4.050 1.00 0.00 O ATOM 578 CB HIS A 925 7.089 -6.856 -1.472 1.00 0.00 C ATOM 579 CG HIS A 925 7.829 -7.317 -0.255 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.335 -8.271 0.611 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.036 -6.953 0.239 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.205 -8.471 1.585 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.246 -7.684 1.383 1.00 0.00 N ATOM 0 H HIS A 925 7.099 -4.158 -1.978 1.00 0.00 H new ATOM 0 HA HIS A 925 8.958 -6.421 -2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.227 -6.265 -1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.704 -7.726 -2.004 1.00 0.00 H new ATOM 0 HD1 HIS A 925 6.438 -8.747 0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.709 -6.223 -0.187 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.085 -9.161 2.407 1.00 0.00 H new ATOM 591 N GLY A 926 8.153 -5.643 -4.816 1.00 0.00 N ATOM 592 CA GLY A 926 7.714 -5.682 -6.199 1.00 0.00 C ATOM 593 C GLY A 926 7.655 -4.303 -6.827 1.00 0.00 C ATOM 594 O GLY A 926 6.966 -3.415 -6.327 1.00 0.00 O ATOM 0 H GLY A 926 9.075 -5.232 -4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.392 -6.312 -6.775 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.728 -6.144 -6.251 1.00 0.00 H new ATOM 598 N ASN A 927 8.382 -4.124 -7.925 1.00 0.00 N ATOM 599 CA ASN A 927 8.411 -2.843 -8.621 1.00 0.00 C ATOM 600 C ASN A 927 7.014 -2.236 -8.704 1.00 0.00 C ATOM 601 O ASN A 927 6.831 -1.041 -8.475 1.00 0.00 O ATOM 602 CB ASN A 927 8.988 -3.016 -10.028 1.00 0.00 C ATOM 603 CG ASN A 927 10.222 -3.897 -10.043 1.00 0.00 C ATOM 604 OD1 ASN A 927 11.097 -3.773 -9.186 1.00 0.00 O ATOM 605 ND2 ASN A 927 10.296 -4.794 -11.019 1.00 0.00 N ATOM 0 H ASN A 927 8.958 -4.849 -8.352 1.00 0.00 H new ATOM 0 HA ASN A 927 9.049 -2.165 -8.054 1.00 0.00 H new ATOM 0 HB2 ASN A 927 8.228 -3.449 -10.679 1.00 0.00 H new ATOM 0 HB3 ASN A 927 9.239 -2.038 -10.438 1.00 0.00 H new ATOM 0 HD21 ASN A 927 11.102 -5.416 -11.080 1.00 0.00 H new ATOM 0 HD22 ASN A 927 9.547 -4.861 -11.708 1.00 0.00 H new ATOM 612 N ALA A 928 6.031 -3.069 -9.030 1.00 0.00 N ATOM 613 CA ALA A 928 4.650 -2.616 -9.140 1.00 0.00 C ATOM 614 C ALA A 928 4.157 -2.034 -7.820 1.00 0.00 C ATOM 615 O ALA A 928 3.558 -0.960 -7.790 1.00 0.00 O ATOM 616 CB ALA A 928 3.752 -3.762 -9.583 1.00 0.00 C ATOM 0 H ALA A 928 6.166 -4.062 -9.223 1.00 0.00 H new ATOM 0 HA ALA A 928 4.611 -1.828 -9.892 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.724 -3.409 -9.661 1.00 0.00 H new ATOM 0 HB2 ALA A 928 4.084 -4.130 -10.554 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.804 -4.569 -8.852 1.00 0.00 H new ATOM 622 N GLU A 929 4.412 -2.752 -6.730 1.00 0.00 N ATOM 623 CA GLU A 929 3.992 -2.306 -5.407 1.00 0.00 C ATOM 624 C GLU A 929 4.612 -0.954 -5.066 1.00 0.00 C ATOM 625 O GLU A 929 3.968 -0.098 -4.457 1.00 0.00 O ATOM 626 CB GLU A 929 4.381 -3.340 -4.348 1.00 0.00 C ATOM 627 CG GLU A 929 3.649 -3.165 -3.028 1.00 0.00 C ATOM 628 CD GLU A 929 3.551 -4.456 -2.240 1.00 0.00 C ATOM 629 OE1 GLU A 929 4.604 -4.969 -1.807 1.00 0.00 O ATOM 630 OE2 GLU A 929 2.421 -4.954 -2.056 1.00 0.00 O ATOM 0 H GLU A 929 4.907 -3.644 -6.737 1.00 0.00 H new ATOM 0 HA GLU A 929 2.908 -2.197 -5.416 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.179 -4.338 -4.736 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.454 -3.278 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 929 4.165 -2.415 -2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 929 2.646 -2.784 -3.221 1.00 0.00 H new ATOM 637 N LEU A 930 5.866 -0.769 -5.461 1.00 0.00 N ATOM 638 CA LEU A 930 6.575 0.479 -5.198 1.00 0.00 C ATOM 639 C LEU A 930 5.813 1.670 -5.770 1.00 0.00 C ATOM 640 O LEU A 930 5.474 2.608 -5.048 1.00 0.00 O ATOM 641 CB LEU A 930 7.982 0.424 -5.796 1.00 0.00 C ATOM 642 CG LEU A 930 8.858 1.656 -5.563 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.463 1.625 -4.168 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.951 1.740 -6.619 1.00 0.00 C ATOM 0 H LEU A 930 6.413 -1.467 -5.965 1.00 0.00 H new ATOM 0 HA LEU A 930 6.650 0.605 -4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.496 -0.445 -5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.893 0.264 -6.871 1.00 0.00 H new ATOM 0 HG LEU A 930 8.232 2.544 -5.645 1.00 0.00 H new ATOM 0 HD11 LEU A 930 10.083 2.509 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.665 1.613 -3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 930 10.075 0.730 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.565 2.622 -6.438 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.575 0.848 -6.569 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.497 1.810 -7.608 1.00 0.00 H new ATOM 656 N HIS A 931 5.545 1.624 -7.071 1.00 0.00 N ATOM 657 CA HIS A 931 4.819 2.699 -7.740 1.00 0.00 C ATOM 658 C HIS A 931 3.761 3.296 -6.817 1.00 0.00 C ATOM 659 O HIS A 931 3.741 4.503 -6.581 1.00 0.00 O ATOM 660 CB HIS A 931 4.163 2.180 -9.020 1.00 0.00 C ATOM 661 CG HIS A 931 5.118 1.490 -9.945 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.709 0.633 -10.945 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.468 1.534 -10.017 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.768 0.180 -11.593 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.848 0.712 -11.049 1.00 0.00 N ATOM 0 H HIS A 931 5.819 0.855 -7.683 1.00 0.00 H new ATOM 0 HA HIS A 931 5.533 3.481 -7.998 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.364 1.488 -8.754 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.700 3.015 -9.546 1.00 0.00 H new ATOM 0 HD2 HIS A 931 7.125 2.109 -9.381 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.753 -0.508 -12.425 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.808 0.540 -11.347 1.00 0.00 H new ATOM 673 N GLU A 932 2.883 2.442 -6.300 1.00 0.00 N ATOM 674 CA GLU A 932 1.821 2.886 -5.405 1.00 0.00 C ATOM 675 C GLU A 932 2.402 3.532 -4.150 1.00 0.00 C ATOM 676 O GLU A 932 1.971 4.608 -3.737 1.00 0.00 O ATOM 677 CB GLU A 932 0.924 1.709 -5.018 1.00 0.00 C ATOM 678 CG GLU A 932 0.006 1.249 -6.138 1.00 0.00 C ATOM 679 CD GLU A 932 0.676 0.261 -7.072 1.00 0.00 C ATOM 680 OE1 GLU A 932 0.853 -0.909 -6.670 1.00 0.00 O ATOM 681 OE2 GLU A 932 1.023 0.656 -8.205 1.00 0.00 O ATOM 0 H GLU A 932 2.886 1.439 -6.486 1.00 0.00 H new ATOM 0 HA GLU A 932 1.224 3.630 -5.932 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.550 0.873 -4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.319 1.992 -4.157 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -0.884 0.790 -5.708 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.326 2.116 -6.709 1.00 0.00 H new ATOM 688 N TRP A 933 3.382 2.867 -3.550 1.00 0.00 N ATOM 689 CA TRP A 933 4.022 3.375 -2.341 1.00 0.00 C ATOM 690 C TRP A 933 4.440 4.830 -2.518 1.00 0.00 C ATOM 691 O TRP A 933 4.156 5.673 -1.668 1.00 0.00 O ATOM 692 CB TRP A 933 5.240 2.521 -1.987 1.00 0.00 C ATOM 693 CG TRP A 933 4.920 1.379 -1.070 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.717 0.747 -0.939 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.815 0.737 -0.156 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.810 -0.250 0.002 1.00 0.00 N ATOM 697 CE2 TRP A 933 5.087 -0.277 0.496 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.161 0.919 0.173 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.661 -1.104 1.458 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.729 0.098 1.129 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.981 -0.904 1.762 1.00 0.00 C ATOM 0 H TRP A 933 3.751 1.975 -3.880 1.00 0.00 H new ATOM 0 HA TRP A 933 3.300 3.320 -1.526 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.678 2.129 -2.905 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.994 3.153 -1.518 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.824 0.994 -1.493 1.00 0.00 H new ATOM 0 HE1 TRP A 933 3.051 -0.869 0.286 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.746 1.687 -0.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 5.085 -1.876 1.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.768 0.231 1.393 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.455 -1.530 2.504 1.00 0.00 H new ATOM 712 N GLU A 934 5.114 5.118 -3.627 1.00 0.00 N ATOM 713 CA GLU A 934 5.571 6.473 -3.912 1.00 0.00 C ATOM 714 C GLU A 934 4.445 7.482 -3.704 1.00 0.00 C ATOM 715 O GLU A 934 4.679 8.605 -3.260 1.00 0.00 O ATOM 716 CB GLU A 934 6.095 6.566 -5.347 1.00 0.00 C ATOM 717 CG GLU A 934 7.308 5.689 -5.610 1.00 0.00 C ATOM 718 CD GLU A 934 7.650 5.594 -7.084 1.00 0.00 C ATOM 719 OE1 GLU A 934 7.775 6.654 -7.733 1.00 0.00 O ATOM 720 OE2 GLU A 934 7.793 4.461 -7.589 1.00 0.00 O ATOM 0 H GLU A 934 5.355 4.432 -4.342 1.00 0.00 H new ATOM 0 HA GLU A 934 6.380 6.710 -3.221 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.298 6.285 -6.035 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.353 7.603 -5.564 1.00 0.00 H new ATOM 0 HG2 GLU A 934 8.165 6.088 -5.067 1.00 0.00 H new ATOM 0 HG3 GLU A 934 7.120 4.689 -5.219 1.00 0.00 H new ATOM 727 N GLU A 935 3.223 7.071 -4.029 1.00 0.00 N ATOM 728 CA GLU A 935 2.061 7.940 -3.879 1.00 0.00 C ATOM 729 C GLU A 935 1.534 7.900 -2.447 1.00 0.00 C ATOM 730 O GLU A 935 1.380 8.937 -1.802 1.00 0.00 O ATOM 731 CB GLU A 935 0.957 7.524 -4.853 1.00 0.00 C ATOM 732 CG GLU A 935 1.386 7.558 -6.310 1.00 0.00 C ATOM 733 CD GLU A 935 1.175 8.916 -6.949 1.00 0.00 C ATOM 734 OE1 GLU A 935 1.168 9.924 -6.211 1.00 0.00 O ATOM 735 OE2 GLU A 935 1.016 8.972 -8.186 1.00 0.00 O ATOM 0 H GLU A 935 3.012 6.143 -4.397 1.00 0.00 H new ATOM 0 HA GLU A 935 2.370 8.961 -4.106 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.625 6.516 -4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 935 0.099 8.184 -4.720 1.00 0.00 H new ATOM 0 HG2 GLU A 935 2.439 7.287 -6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.826 6.807 -6.867 1.00 0.00 H new ATOM 742 N ARG A 936 1.257 6.696 -1.958 1.00 0.00 N ATOM 743 CA ARG A 936 0.745 6.520 -0.604 1.00 0.00 C ATOM 744 C ARG A 936 1.341 7.560 0.341 1.00 0.00 C ATOM 745 O ARG A 936 0.613 8.295 1.009 1.00 0.00 O ATOM 746 CB ARG A 936 1.061 5.112 -0.096 1.00 0.00 C ATOM 747 CG ARG A 936 0.595 4.008 -1.031 1.00 0.00 C ATOM 748 CD ARG A 936 0.330 2.715 -0.277 1.00 0.00 C ATOM 749 NE ARG A 936 -1.078 2.568 0.081 1.00 0.00 N ATOM 750 CZ ARG A 936 -2.048 2.388 -0.809 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.763 2.333 -2.103 1.00 0.00 N ATOM 752 NH2 ARG A 936 -3.305 2.263 -0.406 1.00 0.00 N ATOM 0 H ARG A 936 1.378 5.828 -2.479 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.336 6.655 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 936 2.137 5.021 0.052 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.593 4.973 0.878 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.313 4.324 -1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 936 1.351 3.835 -1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.638 1.868 -0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.938 2.692 0.627 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.331 2.606 1.068 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -0.797 2.429 -2.417 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.509 2.195 -2.784 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.528 2.305 0.588 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -4.049 2.125 -1.090 1.00 0.00 H new ATOM 766 N ARG A 937 2.668 7.614 0.392 1.00 0.00 N ATOM 767 CA ARG A 937 3.361 8.562 1.257 1.00 0.00 C ATOM 768 C ARG A 937 3.185 9.990 0.749 1.00 0.00 C ATOM 769 O ARG A 937 3.071 10.929 1.537 1.00 0.00 O ATOM 770 CB ARG A 937 4.849 8.217 1.338 1.00 0.00 C ATOM 771 CG ARG A 937 5.510 8.671 2.629 1.00 0.00 C ATOM 772 CD ARG A 937 5.357 7.632 3.728 1.00 0.00 C ATOM 773 NE ARG A 937 5.531 8.212 5.057 1.00 0.00 N ATOM 774 CZ ARG A 937 6.692 8.670 5.513 1.00 0.00 C ATOM 775 NH1 ARG A 937 7.775 8.616 4.751 1.00 0.00 N ATOM 776 NH2 ARG A 937 6.771 9.184 6.734 1.00 0.00 N ATOM 0 H ARG A 937 3.285 7.013 -0.155 1.00 0.00 H new ATOM 0 HA ARG A 937 2.925 8.493 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 937 4.969 7.138 1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.366 8.675 0.495 1.00 0.00 H new ATOM 0 HG2 ARG A 937 6.569 8.860 2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 937 5.068 9.613 2.953 1.00 0.00 H new ATOM 0 HD2 ARG A 937 4.371 7.174 3.659 1.00 0.00 H new ATOM 0 HD3 ARG A 937 6.089 6.838 3.580 1.00 0.00 H new ATOM 0 HE ARG A 937 4.717 8.269 5.669 1.00 0.00 H new ATOM 0 HH11 ARG A 937 7.719 8.222 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 937 8.665 8.968 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 937 5.940 9.228 7.324 1.00 0.00 H new ATOM 0 HH22 ARG A 937 7.663 9.535 7.083 1.00 0.00 H new ATOM 790 N ASP A 938 3.164 10.145 -0.570 1.00 0.00 N ATOM 791 CA ASP A 938 3.002 11.458 -1.183 1.00 0.00 C ATOM 792 C ASP A 938 1.725 12.133 -0.692 1.00 0.00 C ATOM 793 O ASP A 938 1.567 13.347 -0.814 1.00 0.00 O ATOM 794 CB ASP A 938 2.974 11.333 -2.707 1.00 0.00 C ATOM 795 CG ASP A 938 3.454 12.593 -3.400 1.00 0.00 C ATOM 796 OD1 ASP A 938 2.661 13.551 -3.504 1.00 0.00 O ATOM 797 OD2 ASP A 938 4.623 12.620 -3.840 1.00 0.00 O ATOM 0 H ASP A 938 3.257 9.378 -1.235 1.00 0.00 H new ATOM 0 HA ASP A 938 3.852 12.075 -0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 938 3.599 10.494 -3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 938 1.958 11.108 -3.032 1.00 0.00 H new