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 131:sc= 0.83 USER MOD Set 1.2: A 915 CYS SG : rot -149:sc= -2.11 USER MOD Set 1.3: A 921 CYS SG : rot 0:sc= -4.5! USER MOD Set 1.4: A 925 HIS : no HD1:sc= -4.93! X(o=-11!,f=-11) USER MOD Single : A 897 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 901 THR OG1 : rot -104:sc= 0.113 USER MOD Single : A 903 TYR OH : rot 180:sc= 0 USER MOD Single : A 905 SER OG : rot 23:sc= 0.496 USER MOD Single : A 910 TYR OH : rot 180:sc= 0 USER MOD Single : A 911 MET CE :methyl 169:sc= -0.558 (180deg=-0.696) USER MOD Single : A 912 ASN : amide:sc= -0.973 X(o=-0.97,f=-0.6) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 919 ASN : amide:sc= -0.514 X(o=-0.51,f=-0.24) USER MOD Single : A 920 SER OG : rot 180:sc= 0 USER MOD Single : A 922 LYS NZ :NH3+ -128:sc= -0.14 (180deg=-0.426) USER MOD Single : A 927 ASN :FLIP amide:sc= -0.957 F(o=-1.7,f=-0.96) USER MOD Single : A 931 HIS : no HD1:sc= -2.25 X(o=-2.2,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.230 -1.750 -0.249 1.00 0.00 N ATOM 156 CA HIS A 897 -0.975 -2.460 -0.032 1.00 0.00 C ATOM 157 C HIS A 897 -0.280 -1.960 1.231 1.00 0.00 C ATOM 158 O HIS A 897 -0.512 -0.835 1.675 1.00 0.00 O ATOM 159 CB HIS A 897 -0.051 -2.286 -1.238 1.00 0.00 C ATOM 160 CG HIS A 897 -0.476 -3.077 -2.437 1.00 0.00 C ATOM 161 ND1 HIS A 897 -0.303 -4.442 -2.538 1.00 0.00 N ATOM 162 CD2 HIS A 897 -1.072 -2.689 -3.588 1.00 0.00 C ATOM 163 CE1 HIS A 897 -0.772 -4.857 -3.701 1.00 0.00 C ATOM 164 NE2 HIS A 897 -1.245 -3.813 -4.357 1.00 0.00 N ATOM 0 HA HIS A 897 -1.202 -3.519 0.093 1.00 0.00 H new ATOM 0 HB2 HIS A 897 -0.011 -1.230 -1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.960 -2.582 -0.957 1.00 0.00 H new ATOM 0 HD2 HIS A 897 -1.358 -1.682 -3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -0.769 -5.877 -4.055 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -1.670 -3.838 -5.284 1.00 0.00 H new ATOM 172 N ARG A 898 0.571 -2.804 1.806 1.00 0.00 N ATOM 173 CA ARG A 898 1.297 -2.449 3.019 1.00 0.00 C ATOM 174 C ARG A 898 1.881 -1.043 2.911 1.00 0.00 C ATOM 175 O ARG A 898 2.934 -0.842 2.305 1.00 0.00 O ATOM 176 CB ARG A 898 2.415 -3.458 3.284 1.00 0.00 C ATOM 177 CG ARG A 898 1.917 -4.879 3.491 1.00 0.00 C ATOM 178 CD ARG A 898 2.037 -5.703 2.218 1.00 0.00 C ATOM 179 NE ARG A 898 0.972 -6.696 2.105 1.00 0.00 N ATOM 180 CZ ARG A 898 0.716 -7.376 0.994 1.00 0.00 C ATOM 181 NH1 ARG A 898 1.444 -7.172 -0.095 1.00 0.00 N ATOM 182 NH2 ARG A 898 -0.271 -8.263 0.970 1.00 0.00 N ATOM 0 H ARG A 898 0.774 -3.738 1.451 1.00 0.00 H new ATOM 0 HA ARG A 898 0.594 -2.469 3.852 1.00 0.00 H new ATOM 0 HB2 ARG A 898 3.111 -3.445 2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.973 -3.146 4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.489 -5.354 4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 898 0.876 -4.857 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 898 2.007 -5.040 1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 898 3.004 -6.206 2.202 1.00 0.00 H new ATOM 0 HE ARG A 898 0.393 -6.877 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 898 2.203 -6.491 -0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 898 1.245 -7.696 -0.947 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -0.834 -8.423 1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -0.467 -8.785 0.116 1.00 0.00 H new ATOM 196 N PHE A 899 1.191 -0.074 3.503 1.00 0.00 N ATOM 197 CA PHE A 899 1.640 1.313 3.472 1.00 0.00 C ATOM 198 C PHE A 899 3.163 1.393 3.528 1.00 0.00 C ATOM 199 O PHE A 899 3.823 0.648 4.252 1.00 0.00 O ATOM 200 CB PHE A 899 1.034 2.094 4.641 1.00 0.00 C ATOM 201 CG PHE A 899 1.262 3.576 4.554 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.531 4.106 4.723 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.207 4.439 4.304 1.00 0.00 C ATOM 204 CE1 PHE A 899 2.744 5.469 4.643 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.414 5.803 4.223 1.00 0.00 C ATOM 206 CZ PHE A 899 1.684 6.319 4.394 1.00 0.00 C ATOM 0 H PHE A 899 0.319 -0.224 4.010 1.00 0.00 H new ATOM 0 HA PHE A 899 1.304 1.756 2.535 1.00 0.00 H new ATOM 0 HB2 PHE A 899 -0.038 1.901 4.680 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.458 1.723 5.574 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.363 3.446 4.920 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.788 4.041 4.171 1.00 0.00 H new ATOM 0 HE1 PHE A 899 3.738 5.869 4.775 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.416 6.465 4.026 1.00 0.00 H new ATOM 0 HZ PHE A 899 1.848 7.385 4.333 1.00 0.00 H new ATOM 216 N PRO A 900 3.735 2.319 2.744 1.00 0.00 N ATOM 217 CA PRO A 900 5.186 2.519 2.685 1.00 0.00 C ATOM 218 C PRO A 900 5.740 3.124 3.970 1.00 0.00 C ATOM 219 O PRO A 900 5.725 4.341 4.154 1.00 0.00 O ATOM 220 CB PRO A 900 5.363 3.492 1.517 1.00 0.00 C ATOM 221 CG PRO A 900 4.068 4.223 1.434 1.00 0.00 C ATOM 222 CD PRO A 900 3.010 3.241 1.855 1.00 0.00 C ATOM 0 HA PRO A 900 5.722 1.578 2.559 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.193 4.176 1.694 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.579 2.962 0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.071 5.097 2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 900 3.887 4.582 0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.187 3.734 2.372 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.582 2.720 0.999 1.00 0.00 H new ATOM 230 N THR A 901 6.231 2.265 4.860 1.00 0.00 N ATOM 231 CA THR A 901 6.790 2.715 6.128 1.00 0.00 C ATOM 232 C THR A 901 7.472 4.070 5.979 1.00 0.00 C ATOM 233 O THR A 901 7.400 4.913 6.872 1.00 0.00 O ATOM 234 CB THR A 901 7.806 1.700 6.686 1.00 0.00 C ATOM 235 OG1 THR A 901 8.958 1.644 5.838 1.00 0.00 O ATOM 236 CG2 THR A 901 7.183 0.316 6.796 1.00 0.00 C ATOM 0 H THR A 901 6.252 1.254 4.725 1.00 0.00 H new ATOM 0 HA THR A 901 5.957 2.806 6.826 1.00 0.00 H new ATOM 0 HB THR A 901 8.104 2.027 7.682 1.00 0.00 H new ATOM 0 HG1 THR A 901 8.928 0.827 5.298 1.00 0.00 H new ATOM 0 HG21 THR A 901 7.919 -0.384 7.192 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.323 0.356 7.465 1.00 0.00 H new ATOM 0 HG23 THR A 901 6.860 -0.017 5.810 1.00 0.00 H new ATOM 244 N GLY A 902 8.133 4.273 4.844 1.00 0.00 N ATOM 245 CA GLY A 902 8.818 5.529 4.599 1.00 0.00 C ATOM 246 C GLY A 902 9.993 5.374 3.655 1.00 0.00 C ATOM 247 O GLY A 902 10.525 6.361 3.146 1.00 0.00 O ATOM 0 H GLY A 902 8.207 3.590 4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.113 6.248 4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.169 5.939 5.546 1.00 0.00 H new ATOM 251 N TYR A 903 10.402 4.132 3.421 1.00 0.00 N ATOM 252 CA TYR A 903 11.525 3.850 2.535 1.00 0.00 C ATOM 253 C TYR A 903 11.062 3.741 1.086 1.00 0.00 C ATOM 254 O TYR A 903 10.171 2.954 0.764 1.00 0.00 O ATOM 255 CB TYR A 903 12.224 2.557 2.958 1.00 0.00 C ATOM 256 CG TYR A 903 12.940 2.662 4.286 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.231 2.825 5.469 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.326 2.598 4.357 1.00 0.00 C ATOM 259 CE1 TYR A 903 12.881 2.922 6.684 1.00 0.00 C ATOM 260 CE2 TYR A 903 14.985 2.692 5.567 1.00 0.00 C ATOM 261 CZ TYR A 903 14.258 2.855 6.728 1.00 0.00 C ATOM 262 OH TYR A 903 14.909 2.950 7.937 1.00 0.00 O ATOM 0 H TYR A 903 9.972 3.304 3.833 1.00 0.00 H new ATOM 0 HA TYR A 903 12.231 4.677 2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.486 1.757 3.015 1.00 0.00 H new ATOM 0 HB3 TYR A 903 12.942 2.274 2.189 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.153 2.877 5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 903 14.898 2.472 3.450 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.314 3.050 7.594 1.00 0.00 H new ATOM 0 HE2 TYR A 903 16.063 2.638 5.604 1.00 0.00 H new ATOM 0 HH TYR A 903 15.876 2.883 7.794 1.00 0.00 H new ATOM 272 N PHE A 904 11.674 4.536 0.214 1.00 0.00 N ATOM 273 CA PHE A 904 11.325 4.529 -1.202 1.00 0.00 C ATOM 274 C PHE A 904 12.282 3.643 -1.994 1.00 0.00 C ATOM 275 O PHE A 904 12.983 4.112 -2.889 1.00 0.00 O ATOM 276 CB PHE A 904 11.351 5.953 -1.761 1.00 0.00 C ATOM 277 CG PHE A 904 11.254 6.011 -3.259 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.312 5.253 -3.935 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.106 6.822 -3.991 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.220 5.304 -5.313 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.019 6.877 -5.369 1.00 0.00 C ATOM 282 CZ PHE A 904 11.075 6.116 -6.031 1.00 0.00 C ATOM 0 H PHE A 904 12.414 5.193 0.463 1.00 0.00 H new ATOM 0 HA PHE A 904 10.318 4.124 -1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 904 10.526 6.519 -1.329 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.273 6.442 -1.445 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.642 4.615 -3.379 1.00 0.00 H new ATOM 0 HD2 PHE A 904 12.847 7.418 -3.479 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.480 4.709 -5.828 1.00 0.00 H new ATOM 0 HE2 PHE A 904 12.688 7.514 -5.928 1.00 0.00 H new ATOM 0 HZ PHE A 904 11.006 6.156 -7.108 1.00 0.00 H new ATOM 292 N SER A 905 12.305 2.357 -1.656 1.00 0.00 N ATOM 293 CA SER A 905 13.178 1.404 -2.331 1.00 0.00 C ATOM 294 C SER A 905 12.606 -0.008 -2.250 1.00 0.00 C ATOM 295 O SER A 905 11.765 -0.301 -1.400 1.00 0.00 O ATOM 296 CB SER A 905 14.577 1.437 -1.714 1.00 0.00 C ATOM 297 OG SER A 905 15.324 2.538 -2.201 1.00 0.00 O ATOM 0 H SER A 905 11.729 1.952 -0.919 1.00 0.00 H new ATOM 0 HA SER A 905 13.245 1.690 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.498 1.499 -0.629 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.101 0.509 -1.943 1.00 0.00 H new ATOM 0 HG SER A 905 14.712 3.231 -2.525 1.00 0.00 H new ATOM 303 N ILE A 906 13.069 -0.878 -3.141 1.00 0.00 N ATOM 304 CA ILE A 906 12.605 -2.260 -3.171 1.00 0.00 C ATOM 305 C ILE A 906 13.422 -3.134 -2.226 1.00 0.00 C ATOM 306 O ILE A 906 14.596 -2.863 -1.971 1.00 0.00 O ATOM 307 CB ILE A 906 12.681 -2.849 -4.592 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.586 -2.248 -5.475 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.559 -4.365 -4.544 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.269 -2.988 -5.392 1.00 0.00 C ATOM 0 H ILE A 906 13.765 -0.651 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 906 11.565 -2.251 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 906 13.649 -2.596 -5.024 1.00 0.00 H new ATOM 0 HG12 ILE A 906 11.428 -1.209 -5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 906 11.927 -2.244 -6.510 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.614 -4.767 -5.556 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.371 -4.777 -3.945 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.604 -4.639 -4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 906 9.540 -2.507 -6.043 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.412 -4.021 -5.708 1.00 0.00 H new ATOM 0 HD13 ILE A 906 9.906 -2.970 -4.365 1.00 0.00 H new ATOM 322 N CYS A 907 12.795 -4.186 -1.710 1.00 0.00 N ATOM 323 CA CYS A 907 13.463 -5.102 -0.794 1.00 0.00 C ATOM 324 C CYS A 907 14.289 -6.131 -1.561 1.00 0.00 C ATOM 325 O CYS A 907 13.779 -6.815 -2.449 1.00 0.00 O ATOM 326 CB CYS A 907 12.436 -5.813 0.089 1.00 0.00 C ATOM 327 SG CYS A 907 13.120 -6.468 1.645 1.00 0.00 S ATOM 0 H CYS A 907 11.824 -4.425 -1.911 1.00 0.00 H new ATOM 0 HA CYS A 907 14.134 -4.520 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.630 -5.117 0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 907 11.994 -6.634 -0.475 1.00 0.00 H new ATOM 0 HG CYS A 907 12.360 -6.110 2.637 1.00 0.00 H new ATOM 332 N ASP A 908 15.566 -6.237 -1.210 1.00 0.00 N ATOM 333 CA ASP A 908 16.463 -7.183 -1.864 1.00 0.00 C ATOM 334 C ASP A 908 16.115 -8.617 -1.477 1.00 0.00 C ATOM 335 O ASP A 908 16.329 -9.549 -2.253 1.00 0.00 O ATOM 336 CB ASP A 908 17.916 -6.880 -1.494 1.00 0.00 C ATOM 337 CG ASP A 908 18.507 -5.767 -2.337 1.00 0.00 C ATOM 338 OD1 ASP A 908 18.422 -5.854 -3.580 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.055 -4.809 -1.753 1.00 0.00 O ATOM 0 H ASP A 908 16.003 -5.680 -0.476 1.00 0.00 H new ATOM 0 HA ASP A 908 16.341 -7.076 -2.942 1.00 0.00 H new ATOM 0 HB2 ASP A 908 17.970 -6.602 -0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.515 -7.782 -1.617 1.00 0.00 H new ATOM 344 N ARG A 909 15.578 -8.786 -0.273 1.00 0.00 N ATOM 345 CA ARG A 909 15.203 -10.107 0.218 1.00 0.00 C ATOM 346 C ARG A 909 13.992 -10.644 -0.539 1.00 0.00 C ATOM 347 O ARG A 909 13.905 -11.839 -0.825 1.00 0.00 O ATOM 348 CB ARG A 909 14.898 -10.050 1.716 1.00 0.00 C ATOM 349 CG ARG A 909 15.964 -9.334 2.528 1.00 0.00 C ATOM 350 CD ARG A 909 17.285 -10.088 2.501 1.00 0.00 C ATOM 351 NE ARG A 909 18.425 -9.203 2.723 1.00 0.00 N ATOM 352 CZ ARG A 909 19.658 -9.475 2.309 1.00 0.00 C ATOM 353 NH1 ARG A 909 19.908 -10.601 1.655 1.00 0.00 N ATOM 354 NH2 ARG A 909 20.643 -8.620 2.549 1.00 0.00 N ATOM 0 H ARG A 909 15.393 -8.025 0.380 1.00 0.00 H new ATOM 0 HA ARG A 909 16.043 -10.782 0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 909 13.942 -9.548 1.865 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.787 -11.066 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.110 -8.329 2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.626 -9.226 3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.275 -10.865 3.266 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.397 -10.589 1.539 1.00 0.00 H new ATOM 0 HE ARG A 909 18.266 -8.328 3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 909 19.153 -11.261 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 909 20.855 -10.807 1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.454 -7.753 3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 909 21.589 -8.830 2.231 1.00 0.00 H new ATOM 368 N TYR A 910 13.060 -9.754 -0.861 1.00 0.00 N ATOM 369 CA TYR A 910 11.852 -10.139 -1.582 1.00 0.00 C ATOM 370 C TYR A 910 12.140 -10.318 -3.069 1.00 0.00 C ATOM 371 O TYR A 910 11.725 -11.304 -3.679 1.00 0.00 O ATOM 372 CB TYR A 910 10.759 -9.088 -1.385 1.00 0.00 C ATOM 373 CG TYR A 910 9.503 -9.364 -2.181 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.618 -10.364 -1.795 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.202 -8.626 -3.319 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.470 -10.620 -2.520 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.056 -8.875 -4.049 1.00 0.00 C ATOM 378 CZ TYR A 910 7.193 -9.872 -3.645 1.00 0.00 C ATOM 379 OH TYR A 910 6.051 -10.124 -4.370 1.00 0.00 O ATOM 0 H TYR A 910 13.118 -8.761 -0.634 1.00 0.00 H new ATOM 0 HA TYR A 910 11.507 -11.092 -1.180 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.504 -9.035 -0.327 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.151 -8.111 -1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.831 -10.951 -0.914 1.00 0.00 H new ATOM 0 HD2 TYR A 910 9.875 -7.844 -3.638 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.793 -11.402 -2.207 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.837 -8.292 -4.931 1.00 0.00 H new ATOM 0 HH TYR A 910 6.004 -9.509 -5.131 1.00 0.00 H new ATOM 389 N MET A 911 12.853 -9.357 -3.647 1.00 0.00 N ATOM 390 CA MET A 911 13.198 -9.409 -5.063 1.00 0.00 C ATOM 391 C MET A 911 14.012 -10.660 -5.379 1.00 0.00 C ATOM 392 O MET A 911 13.757 -11.343 -6.370 1.00 0.00 O ATOM 393 CB MET A 911 13.986 -8.160 -5.464 1.00 0.00 C ATOM 394 CG MET A 911 13.106 -7.009 -5.924 1.00 0.00 C ATOM 395 SD MET A 911 12.251 -7.363 -7.471 1.00 0.00 S ATOM 396 CE MET A 911 10.546 -7.357 -6.925 1.00 0.00 C ATOM 0 H MET A 911 13.203 -8.534 -3.157 1.00 0.00 H new ATOM 0 HA MET A 911 12.271 -9.445 -5.636 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.586 -7.831 -4.616 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.679 -8.419 -6.264 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.371 -6.787 -5.150 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.718 -6.116 -6.048 1.00 0.00 H new ATOM 0 HE1 MET A 911 9.886 -7.366 -7.793 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.356 -8.240 -6.315 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.356 -6.461 -6.334 1.00 0.00 H new ATOM 406 N ASN A 912 14.992 -10.953 -4.531 1.00 0.00 N ATOM 407 CA ASN A 912 15.843 -12.122 -4.721 1.00 0.00 C ATOM 408 C ASN A 912 15.004 -13.387 -4.876 1.00 0.00 C ATOM 409 O ASN A 912 15.300 -14.242 -5.710 1.00 0.00 O ATOM 410 CB ASN A 912 16.805 -12.276 -3.541 1.00 0.00 C ATOM 411 CG ASN A 912 18.112 -11.539 -3.760 1.00 0.00 C ATOM 412 OD1 ASN A 912 19.190 -12.128 -3.680 1.00 0.00 O ATOM 413 ND2 ASN A 912 18.022 -10.244 -4.037 1.00 0.00 N ATOM 0 H ASN A 912 15.217 -10.397 -3.706 1.00 0.00 H new ATOM 0 HA ASN A 912 16.419 -11.976 -5.634 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.328 -11.902 -2.635 1.00 0.00 H new ATOM 0 HB3 ASN A 912 17.011 -13.334 -3.379 1.00 0.00 H new ATOM 0 HD21 ASN A 912 18.868 -9.696 -4.193 1.00 0.00 H new ATOM 0 HD22 ASN A 912 17.107 -9.797 -4.093 1.00 0.00 H new ATOM 420 N GLY A 913 13.955 -13.498 -4.066 1.00 0.00 N ATOM 421 CA GLY A 913 13.089 -14.660 -4.130 1.00 0.00 C ATOM 422 C GLY A 913 12.264 -14.838 -2.871 1.00 0.00 C ATOM 423 O GLY A 913 11.038 -14.939 -2.932 1.00 0.00 O ATOM 0 H GLY A 913 13.690 -12.804 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.422 -14.566 -4.987 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.694 -15.552 -4.293 1.00 0.00 H new ATOM 427 N THR A 914 12.936 -14.877 -1.725 1.00 0.00 N ATOM 428 CA THR A 914 12.257 -15.046 -0.446 1.00 0.00 C ATOM 429 C THR A 914 12.771 -14.048 0.585 1.00 0.00 C ATOM 430 O THR A 914 13.979 -13.911 0.783 1.00 0.00 O ATOM 431 CB THR A 914 12.440 -16.474 0.102 1.00 0.00 C ATOM 432 OG1 THR A 914 11.665 -16.644 1.294 1.00 0.00 O ATOM 433 CG2 THR A 914 13.905 -16.756 0.399 1.00 0.00 C ATOM 0 H THR A 914 13.950 -14.794 -1.656 1.00 0.00 H new ATOM 0 HA THR A 914 11.197 -14.866 -0.624 1.00 0.00 H new ATOM 0 HB THR A 914 12.098 -17.178 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.785 -17.555 1.635 1.00 0.00 H new ATOM 0 HG21 THR A 914 14.009 -17.770 0.785 1.00 0.00 H new ATOM 0 HG22 THR A 914 14.488 -16.654 -0.516 1.00 0.00 H new ATOM 0 HG23 THR A 914 14.269 -16.046 1.142 1.00 0.00 H new ATOM 441 N CYS A 915 11.848 -13.354 1.242 1.00 0.00 N ATOM 442 CA CYS A 915 12.207 -12.368 2.254 1.00 0.00 C ATOM 443 C CYS A 915 11.670 -12.774 3.623 1.00 0.00 C ATOM 444 O CYS A 915 10.566 -13.304 3.753 1.00 0.00 O ATOM 445 CB CYS A 915 11.665 -10.991 1.869 1.00 0.00 C ATOM 446 SG CYS A 915 11.595 -9.806 3.252 1.00 0.00 S ATOM 0 H CYS A 915 10.844 -13.457 1.091 1.00 0.00 H new ATOM 0 HA CYS A 915 13.295 -12.320 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.290 -10.574 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.664 -11.109 1.455 1.00 0.00 H new ATOM 0 HG CYS A 915 10.606 -8.983 3.068 1.00 0.00 H new ATOM 451 N PRO A 916 12.468 -12.521 4.671 1.00 0.00 N ATOM 452 CA PRO A 916 12.094 -12.851 6.049 1.00 0.00 C ATOM 453 C PRO A 916 10.966 -11.968 6.571 1.00 0.00 C ATOM 454 O PRO A 916 9.979 -12.464 7.115 1.00 0.00 O ATOM 455 CB PRO A 916 13.381 -12.595 6.837 1.00 0.00 C ATOM 456 CG PRO A 916 14.129 -11.594 6.027 1.00 0.00 C ATOM 457 CD PRO A 916 13.797 -11.893 4.591 1.00 0.00 C ATOM 0 HA PRO A 916 11.720 -13.871 6.136 1.00 0.00 H new ATOM 0 HB2 PRO A 916 13.165 -12.214 7.835 1.00 0.00 H new ATOM 0 HB3 PRO A 916 13.957 -13.512 6.963 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.835 -10.579 6.292 1.00 0.00 H new ATOM 0 HG3 PRO A 916 15.202 -11.672 6.204 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.777 -10.986 3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.531 -12.561 4.140 1.00 0.00 H new ATOM 465 N GLU A 917 11.118 -10.659 6.401 1.00 0.00 N ATOM 466 CA GLU A 917 10.111 -9.707 6.856 1.00 0.00 C ATOM 467 C GLU A 917 8.720 -10.118 6.379 1.00 0.00 C ATOM 468 O GLU A 917 7.801 -10.283 7.180 1.00 0.00 O ATOM 469 CB GLU A 917 10.440 -8.301 6.351 1.00 0.00 C ATOM 470 CG GLU A 917 11.854 -7.852 6.681 1.00 0.00 C ATOM 471 CD GLU A 917 11.959 -6.351 6.874 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.175 -5.801 7.676 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.824 -5.728 6.224 1.00 0.00 O ATOM 0 H GLU A 917 11.929 -10.233 5.952 1.00 0.00 H new ATOM 0 HA GLU A 917 10.117 -9.704 7.946 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.301 -8.270 5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.733 -7.594 6.784 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.189 -8.356 7.588 1.00 0.00 H new ATOM 0 HG3 GLU A 917 12.525 -8.159 5.879 1.00 0.00 H new ATOM 480 N GLY A 918 8.575 -10.281 5.067 1.00 0.00 N ATOM 481 CA GLY A 918 7.295 -10.670 4.506 1.00 0.00 C ATOM 482 C GLY A 918 6.463 -9.477 4.078 1.00 0.00 C ATOM 483 O GLY A 918 6.862 -8.718 3.196 1.00 0.00 O ATOM 0 H GLY A 918 9.321 -10.151 4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.461 -11.320 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.740 -11.250 5.243 1.00 0.00 H new ATOM 487 N ASN A 919 5.302 -9.312 4.703 1.00 0.00 N ATOM 488 CA ASN A 919 4.410 -8.204 4.381 1.00 0.00 C ATOM 489 C ASN A 919 4.716 -6.989 5.251 1.00 0.00 C ATOM 490 O ASN A 919 4.582 -5.847 4.810 1.00 0.00 O ATOM 491 CB ASN A 919 2.951 -8.625 4.567 1.00 0.00 C ATOM 492 CG ASN A 919 2.529 -8.617 6.024 1.00 0.00 C ATOM 493 OD1 ASN A 919 1.876 -7.682 6.487 1.00 0.00 O ATOM 494 ND2 ASN A 919 2.901 -9.662 6.753 1.00 0.00 N ATOM 0 H ASN A 919 4.957 -9.932 5.436 1.00 0.00 H new ATOM 0 HA ASN A 919 4.572 -7.932 3.338 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.306 -7.952 4.001 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.809 -9.624 4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 919 2.646 -9.713 7.739 1.00 0.00 H new ATOM 0 HD22 ASN A 919 3.442 -10.415 6.327 1.00 0.00 H new ATOM 501 N SER A 920 5.127 -7.243 6.489 1.00 0.00 N ATOM 502 CA SER A 920 5.449 -6.170 7.423 1.00 0.00 C ATOM 503 C SER A 920 6.882 -5.687 7.223 1.00 0.00 C ATOM 504 O SER A 920 7.551 -5.278 8.173 1.00 0.00 O ATOM 505 CB SER A 920 5.255 -6.645 8.864 1.00 0.00 C ATOM 506 OG SER A 920 4.884 -5.570 9.710 1.00 0.00 O ATOM 0 H SER A 920 5.245 -8.182 6.869 1.00 0.00 H new ATOM 0 HA SER A 920 4.773 -5.337 7.228 1.00 0.00 H new ATOM 0 HB2 SER A 920 4.487 -7.418 8.895 1.00 0.00 H new ATOM 0 HB3 SER A 920 6.177 -7.097 9.228 1.00 0.00 H new ATOM 0 HG SER A 920 4.765 -5.900 10.625 1.00 0.00 H new ATOM 512 N CYS A 921 7.349 -5.738 5.980 1.00 0.00 N ATOM 513 CA CYS A 921 8.703 -5.307 5.652 1.00 0.00 C ATOM 514 C CYS A 921 8.770 -3.789 5.506 1.00 0.00 C ATOM 515 O CYS A 921 7.766 -3.137 5.219 1.00 0.00 O ATOM 516 CB CYS A 921 9.175 -5.976 4.360 1.00 0.00 C ATOM 517 SG CYS A 921 10.981 -5.946 4.124 1.00 0.00 S ATOM 0 H CYS A 921 6.809 -6.074 5.182 1.00 0.00 H new ATOM 0 HA CYS A 921 9.360 -5.606 6.469 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.836 -7.012 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.700 -5.481 3.513 1.00 0.00 H new ATOM 0 HG CYS A 921 11.541 -5.348 5.134 1.00 0.00 H new ATOM 522 N LYS A 922 9.961 -3.234 5.704 1.00 0.00 N ATOM 523 CA LYS A 922 10.162 -1.794 5.593 1.00 0.00 C ATOM 524 C LYS A 922 10.382 -1.386 4.140 1.00 0.00 C ATOM 525 O LYS A 922 10.066 -0.264 3.745 1.00 0.00 O ATOM 526 CB LYS A 922 11.357 -1.358 6.444 1.00 0.00 C ATOM 527 CG LYS A 922 12.690 -1.870 5.927 1.00 0.00 C ATOM 528 CD LYS A 922 13.821 -0.909 6.255 1.00 0.00 C ATOM 529 CE LYS A 922 14.492 -1.267 7.572 1.00 0.00 C ATOM 530 NZ LYS A 922 15.215 -2.567 7.491 1.00 0.00 N ATOM 0 H LYS A 922 10.802 -3.760 5.942 1.00 0.00 H new ATOM 0 HA LYS A 922 9.263 -1.297 5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.386 -0.269 6.484 1.00 0.00 H new ATOM 0 HB3 LYS A 922 11.213 -1.711 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.901 -2.845 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.633 -2.011 4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 922 14.559 -0.926 5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.432 0.108 6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.192 -0.479 7.849 1.00 0.00 H new ATOM 0 HE3 LYS A 922 13.741 -1.318 8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 14.913 -3.182 8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 14.998 -3.029 6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 16.239 -2.399 7.558 1.00 0.00 H new ATOM 544 N PHE A 923 10.926 -2.304 3.348 1.00 0.00 N ATOM 545 CA PHE A 923 11.189 -2.040 1.938 1.00 0.00 C ATOM 546 C PHE A 923 10.004 -2.466 1.076 1.00 0.00 C ATOM 547 O PHE A 923 9.149 -3.236 1.512 1.00 0.00 O ATOM 548 CB PHE A 923 12.453 -2.774 1.487 1.00 0.00 C ATOM 549 CG PHE A 923 13.700 -2.300 2.177 1.00 0.00 C ATOM 550 CD1 PHE A 923 14.384 -1.188 1.715 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.188 -2.968 3.289 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.532 -0.749 2.348 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.335 -2.534 3.926 1.00 0.00 C ATOM 554 CZ PHE A 923 16.008 -1.424 3.455 1.00 0.00 C ATOM 0 H PHE A 923 11.193 -3.238 3.659 1.00 0.00 H new ATOM 0 HA PHE A 923 11.338 -0.967 1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.329 -3.841 1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.572 -2.648 0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 923 14.016 -0.657 0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 923 13.666 -3.837 3.662 1.00 0.00 H new ATOM 0 HE1 PHE A 923 16.056 0.120 1.978 1.00 0.00 H new ATOM 0 HE2 PHE A 923 15.705 -3.063 4.792 1.00 0.00 H new ATOM 0 HZ PHE A 923 16.905 -1.084 3.951 1.00 0.00 H new ATOM 564 N ALA A 924 9.961 -1.958 -0.152 1.00 0.00 N ATOM 565 CA ALA A 924 8.884 -2.286 -1.077 1.00 0.00 C ATOM 566 C ALA A 924 9.005 -3.722 -1.574 1.00 0.00 C ATOM 567 O ALA A 924 10.099 -4.287 -1.609 1.00 0.00 O ATOM 568 CB ALA A 924 8.883 -1.317 -2.251 1.00 0.00 C ATOM 0 H ALA A 924 10.660 -1.318 -0.529 1.00 0.00 H new ATOM 0 HA ALA A 924 7.939 -2.193 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.073 -1.574 -2.934 1.00 0.00 H new ATOM 0 HB2 ALA A 924 8.739 -0.301 -1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 924 9.836 -1.382 -2.777 1.00 0.00 H new ATOM 574 N HIS A 925 7.875 -4.308 -1.957 1.00 0.00 N ATOM 575 CA HIS A 925 7.855 -5.680 -2.452 1.00 0.00 C ATOM 576 C HIS A 925 7.226 -5.748 -3.840 1.00 0.00 C ATOM 577 O HIS A 925 6.032 -6.011 -3.979 1.00 0.00 O ATOM 578 CB HIS A 925 7.087 -6.583 -1.486 1.00 0.00 C ATOM 579 CG HIS A 925 7.918 -7.083 -0.345 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.679 -8.283 0.290 1.00 0.00 N ATOM 581 CD2 HIS A 925 8.991 -6.538 0.274 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.569 -8.455 1.252 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.377 -7.410 1.263 1.00 0.00 N ATOM 0 H HIS A 925 6.962 -3.854 -1.934 1.00 0.00 H new ATOM 0 HA HIS A 925 8.885 -6.029 -2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.233 -6.034 -1.089 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.690 -7.436 -2.037 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.457 -5.593 0.035 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.626 -9.305 1.916 1.00 0.00 H new ATOM 0 HE2 HIS A 925 10.160 -7.273 1.902 1.00 0.00 H new ATOM 591 N GLY A 926 8.037 -5.507 -4.866 1.00 0.00 N ATOM 592 CA GLY A 926 7.541 -5.544 -6.229 1.00 0.00 C ATOM 593 C GLY A 926 7.485 -4.169 -6.864 1.00 0.00 C ATOM 594 O GLY A 926 6.918 -3.237 -6.294 1.00 0.00 O ATOM 0 H GLY A 926 9.029 -5.287 -4.777 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.182 -6.191 -6.828 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.544 -5.985 -6.238 1.00 0.00 H new ATOM 598 N ASN A 927 8.077 -4.040 -8.047 1.00 0.00 N ATOM 599 CA ASN A 927 8.094 -2.767 -8.759 1.00 0.00 C ATOM 600 C ASN A 927 6.714 -2.116 -8.742 1.00 0.00 C ATOM 601 O ASN A 927 6.586 -0.916 -8.502 1.00 0.00 O ATOM 602 CB ASN A 927 8.556 -2.973 -10.203 1.00 0.00 C ATOM 603 CG ASN A 927 7.514 -3.680 -11.048 1.00 0.00 C ATOM 604 OD1 ASN A 927 7.286 -4.956 -10.760 1.00 0.00 O flip ATOM 605 ND2 ASN A 927 6.921 -3.086 -11.948 1.00 0.00 N flip ATOM 0 H ASN A 927 8.551 -4.801 -8.533 1.00 0.00 H new ATOM 0 HA ASN A 927 8.795 -2.104 -8.252 1.00 0.00 H new ATOM 0 HB2 ASN A 927 8.786 -2.006 -10.649 1.00 0.00 H new ATOM 0 HB3 ASN A 927 9.478 -3.554 -10.207 1.00 0.00 H new ATOM 0 HD21 ASN A 927 7.128 -2.105 -12.134 1.00 0.00 H new ATOM 0 HD22 ASN A 927 6.222 -3.575 -12.508 1.00 0.00 H new ATOM 612 N ALA A 928 5.685 -2.917 -8.999 1.00 0.00 N ATOM 613 CA ALA A 928 4.315 -2.419 -9.011 1.00 0.00 C ATOM 614 C ALA A 928 3.928 -1.844 -7.653 1.00 0.00 C ATOM 615 O ALA A 928 3.508 -0.691 -7.554 1.00 0.00 O ATOM 616 CB ALA A 928 3.354 -3.530 -9.409 1.00 0.00 C ATOM 0 H ALA A 928 5.774 -3.913 -9.202 1.00 0.00 H new ATOM 0 HA ALA A 928 4.252 -1.617 -9.747 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.334 -3.145 -9.414 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.610 -3.893 -10.405 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.429 -4.349 -8.694 1.00 0.00 H new ATOM 622 N GLU A 929 4.071 -2.655 -6.609 1.00 0.00 N ATOM 623 CA GLU A 929 3.734 -2.225 -5.257 1.00 0.00 C ATOM 624 C GLU A 929 4.371 -0.874 -4.941 1.00 0.00 C ATOM 625 O GLU A 929 3.742 -0.005 -4.335 1.00 0.00 O ATOM 626 CB GLU A 929 4.193 -3.269 -4.237 1.00 0.00 C ATOM 627 CG GLU A 929 3.495 -3.154 -2.892 1.00 0.00 C ATOM 628 CD GLU A 929 3.718 -4.369 -2.013 1.00 0.00 C ATOM 629 OE1 GLU A 929 2.934 -5.335 -2.128 1.00 0.00 O ATOM 630 OE2 GLU A 929 4.675 -4.355 -1.211 1.00 0.00 O ATOM 0 H GLU A 929 4.418 -3.612 -6.674 1.00 0.00 H new ATOM 0 HA GLU A 929 2.651 -2.120 -5.196 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.017 -4.265 -4.644 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.268 -3.171 -4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 929 3.856 -2.265 -2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 929 2.426 -3.018 -3.052 1.00 0.00 H new ATOM 637 N LEU A 930 5.622 -0.706 -5.355 1.00 0.00 N ATOM 638 CA LEU A 930 6.345 0.539 -5.116 1.00 0.00 C ATOM 639 C LEU A 930 5.592 1.728 -5.703 1.00 0.00 C ATOM 640 O LEU A 930 5.289 2.693 -5.000 1.00 0.00 O ATOM 641 CB LEU A 930 7.748 0.460 -5.722 1.00 0.00 C ATOM 642 CG LEU A 930 8.672 1.643 -5.430 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.219 1.556 -4.014 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.809 1.693 -6.440 1.00 0.00 C ATOM 0 H LEU A 930 6.157 -1.415 -5.857 1.00 0.00 H new ATOM 0 HA LEU A 930 6.428 0.682 -4.039 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.228 -0.449 -5.359 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.650 0.359 -6.803 1.00 0.00 H new ATOM 0 HG LEU A 930 8.093 2.562 -5.518 1.00 0.00 H new ATOM 0 HD11 LEU A 930 9.874 2.406 -3.824 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.393 1.569 -3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 930 9.783 0.630 -3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.457 2.541 -6.217 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.387 0.770 -6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.399 1.804 -7.444 1.00 0.00 H new ATOM 656 N HIS A 931 5.290 1.651 -6.995 1.00 0.00 N ATOM 657 CA HIS A 931 4.568 2.721 -7.676 1.00 0.00 C ATOM 658 C HIS A 931 3.551 3.370 -6.743 1.00 0.00 C ATOM 659 O HIS A 931 3.600 4.575 -6.499 1.00 0.00 O ATOM 660 CB HIS A 931 3.863 2.178 -8.920 1.00 0.00 C ATOM 661 CG HIS A 931 4.776 1.441 -9.852 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.320 0.575 -10.823 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.125 1.448 -9.959 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.349 0.079 -11.485 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.456 0.593 -10.981 1.00 0.00 N ATOM 0 H HIS A 931 5.533 0.860 -7.591 1.00 0.00 H new ATOM 0 HA HIS A 931 5.291 3.478 -7.979 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.058 1.511 -8.610 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.401 3.007 -9.457 1.00 0.00 H new ATOM 0 HD2 HIS A 931 6.813 2.019 -9.353 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.295 -0.627 -12.300 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.403 0.388 -11.299 1.00 0.00 H new ATOM 673 N GLU A 932 2.630 2.563 -6.225 1.00 0.00 N ATOM 674 CA GLU A 932 1.601 3.061 -5.320 1.00 0.00 C ATOM 675 C GLU A 932 2.225 3.660 -4.063 1.00 0.00 C ATOM 676 O GLU A 932 1.828 4.734 -3.612 1.00 0.00 O ATOM 677 CB GLU A 932 0.639 1.934 -4.938 1.00 0.00 C ATOM 678 CG GLU A 932 -0.458 1.697 -5.962 1.00 0.00 C ATOM 679 CD GLU A 932 -0.063 0.681 -7.015 1.00 0.00 C ATOM 680 OE1 GLU A 932 1.152 0.488 -7.228 1.00 0.00 O ATOM 681 OE2 GLU A 932 -0.970 0.078 -7.627 1.00 0.00 O ATOM 0 H GLU A 932 2.576 1.563 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 932 1.046 3.844 -5.837 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.206 1.013 -4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.182 2.168 -3.976 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -1.358 1.355 -5.452 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.706 2.641 -6.448 1.00 0.00 H new ATOM 688 N TRP A 933 3.203 2.958 -3.503 1.00 0.00 N ATOM 689 CA TRP A 933 3.882 3.420 -2.298 1.00 0.00 C ATOM 690 C TRP A 933 4.360 4.858 -2.460 1.00 0.00 C ATOM 691 O TRP A 933 4.187 5.683 -1.564 1.00 0.00 O ATOM 692 CB TRP A 933 5.068 2.509 -1.975 1.00 0.00 C ATOM 693 CG TRP A 933 4.713 1.373 -1.062 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.481 0.805 -0.902 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.599 0.671 -0.184 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.548 -0.208 0.023 1.00 0.00 N ATOM 697 CE2 TRP A 933 4.836 -0.311 0.478 1.00 0.00 C ATOM 698 CE3 TRP A 933 6.962 0.775 0.106 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.393 -1.181 1.412 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.513 -0.089 1.034 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.730 -1.057 1.677 1.00 0.00 C ATOM 0 H TRP A 933 3.544 2.067 -3.864 1.00 0.00 H new ATOM 0 HA TRP A 933 3.170 3.384 -1.474 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.472 2.107 -2.904 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.858 3.102 -1.515 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.586 1.108 -1.426 1.00 0.00 H new ATOM 0 HE1 TRP A 933 2.765 -0.790 0.323 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.574 1.517 -0.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 4.791 -1.927 1.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.565 -0.017 1.267 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.191 -1.718 2.396 1.00 0.00 H new ATOM 712 N GLU A 934 4.962 5.152 -3.608 1.00 0.00 N ATOM 713 CA GLU A 934 5.466 6.492 -3.886 1.00 0.00 C ATOM 714 C GLU A 934 4.387 7.541 -3.632 1.00 0.00 C ATOM 715 O GLU A 934 4.665 8.613 -3.095 1.00 0.00 O ATOM 716 CB GLU A 934 5.955 6.588 -5.332 1.00 0.00 C ATOM 717 CG GLU A 934 7.155 5.704 -5.628 1.00 0.00 C ATOM 718 CD GLU A 934 7.320 5.422 -7.109 1.00 0.00 C ATOM 719 OE1 GLU A 934 6.972 6.303 -7.923 1.00 0.00 O ATOM 720 OE2 GLU A 934 7.798 4.321 -7.454 1.00 0.00 O ATOM 0 H GLU A 934 5.113 4.480 -4.361 1.00 0.00 H new ATOM 0 HA GLU A 934 6.303 6.685 -3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.139 6.315 -6.002 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.214 7.624 -5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 934 8.058 6.185 -5.251 1.00 0.00 H new ATOM 0 HG3 GLU A 934 7.048 4.761 -5.092 1.00 0.00 H new ATOM 727 N GLU A 935 3.157 7.224 -4.022 1.00 0.00 N ATOM 728 CA GLU A 935 2.037 8.140 -3.838 1.00 0.00 C ATOM 729 C GLU A 935 1.561 8.132 -2.388 1.00 0.00 C ATOM 730 O GLU A 935 1.479 9.178 -1.745 1.00 0.00 O ATOM 731 CB GLU A 935 0.882 7.762 -4.768 1.00 0.00 C ATOM 732 CG GLU A 935 1.298 7.604 -6.221 1.00 0.00 C ATOM 733 CD GLU A 935 0.177 7.934 -7.188 1.00 0.00 C ATOM 734 OE1 GLU A 935 -0.562 8.907 -6.928 1.00 0.00 O ATOM 735 OE2 GLU A 935 0.039 7.221 -8.203 1.00 0.00 O ATOM 0 H GLU A 935 2.910 6.340 -4.467 1.00 0.00 H new ATOM 0 HA GLU A 935 2.378 9.145 -4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.439 6.828 -4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 935 0.108 8.526 -4.701 1.00 0.00 H new ATOM 0 HG2 GLU A 935 2.150 8.253 -6.424 1.00 0.00 H new ATOM 0 HG3 GLU A 935 1.630 6.580 -6.391 1.00 0.00 H new ATOM 742 N ARG A 936 1.246 6.944 -1.881 1.00 0.00 N ATOM 743 CA ARG A 936 0.776 6.800 -0.509 1.00 0.00 C ATOM 744 C ARG A 936 1.471 7.799 0.412 1.00 0.00 C ATOM 745 O ARG A 936 0.827 8.673 0.992 1.00 0.00 O ATOM 746 CB ARG A 936 1.022 5.374 -0.011 1.00 0.00 C ATOM 747 CG ARG A 936 0.217 4.322 -0.754 1.00 0.00 C ATOM 748 CD ARG A 936 0.057 3.056 0.073 1.00 0.00 C ATOM 749 NE ARG A 936 -1.196 2.364 -0.222 1.00 0.00 N ATOM 750 CZ ARG A 936 -1.334 1.481 -1.204 1.00 0.00 C ATOM 751 NH1 ARG A 936 -0.303 1.182 -1.982 1.00 0.00 N ATOM 752 NH2 ARG A 936 -2.506 0.893 -1.410 1.00 0.00 N ATOM 0 H ARG A 936 1.308 6.068 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.295 7.004 -0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 936 2.083 5.143 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.780 5.322 1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.766 4.723 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 936 0.711 4.083 -1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.895 2.387 -0.122 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.091 3.309 1.133 1.00 0.00 H new ATOM 0 HE ARG A 936 -2.009 2.571 0.358 1.00 0.00 H new ATOM 0 HH11 ARG A 936 0.600 1.631 -1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -0.413 0.503 -2.735 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.302 1.119 -0.814 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -2.611 0.215 -2.165 1.00 0.00 H new ATOM 766 N ARG A 937 2.786 7.662 0.540 1.00 0.00 N ATOM 767 CA ARG A 937 3.567 8.551 1.392 1.00 0.00 C ATOM 768 C ARG A 937 3.405 10.004 0.954 1.00 0.00 C ATOM 769 O ARG A 937 3.052 10.868 1.756 1.00 0.00 O ATOM 770 CB ARG A 937 5.045 8.158 1.355 1.00 0.00 C ATOM 771 CG ARG A 937 5.788 8.460 2.647 1.00 0.00 C ATOM 772 CD ARG A 937 6.195 9.923 2.726 1.00 0.00 C ATOM 773 NE ARG A 937 7.260 10.247 1.780 1.00 0.00 N ATOM 774 CZ ARG A 937 8.103 11.260 1.941 1.00 0.00 C ATOM 775 NH1 ARG A 937 8.007 12.044 3.006 1.00 0.00 N ATOM 776 NH2 ARG A 937 9.046 11.490 1.036 1.00 0.00 N ATOM 0 H ARG A 937 3.333 6.944 0.065 1.00 0.00 H new ATOM 0 HA ARG A 937 3.197 8.454 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 937 5.124 7.092 1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.532 8.685 0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 937 5.155 8.211 3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 937 6.675 7.830 2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 937 5.328 10.552 2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 937 6.527 10.153 3.738 1.00 0.00 H new ATOM 0 HE ARG A 937 7.362 9.663 0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 937 7.284 11.870 3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 937 8.656 12.821 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 937 9.124 10.888 0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 937 9.693 12.268 1.160 1.00 0.00 H new ATOM 790 N ASP A 938 3.667 10.264 -0.322 1.00 0.00 N ATOM 791 CA ASP A 938 3.549 11.612 -0.867 1.00 0.00 C ATOM 792 C ASP A 938 2.280 12.293 -0.364 1.00 0.00 C ATOM 793 O ASP A 938 2.312 13.444 0.070 1.00 0.00 O ATOM 794 CB ASP A 938 3.548 11.568 -2.396 1.00 0.00 C ATOM 795 CG ASP A 938 3.970 12.888 -3.013 1.00 0.00 C ATOM 796 OD1 ASP A 938 5.187 13.088 -3.211 1.00 0.00 O ATOM 797 OD2 ASP A 938 3.083 13.719 -3.298 1.00 0.00 O ATOM 0 H ASP A 938 3.962 9.560 -0.998 1.00 0.00 H new ATOM 0 HA ASP A 938 4.408 12.191 -0.528 1.00 0.00 H new ATOM 0 HB2 ASP A 938 4.221 10.780 -2.734 1.00 0.00 H new ATOM 0 HB3 ASP A 938 2.550 11.308 -2.749 1.00 0.00 H new