USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 907 CYS SG : rot 136:sc= 0.598 USER MOD Set 1.2: A 915 CYS SG : rot 178:sc= -2.12 USER MOD Set 1.3: A 921 CYS SG : rot -124:sc= -2.51 USER MOD Set 1.4: A 925 HIS : no HD1:sc= -1.47 K(o=-5.5,f=-10!) USER MOD Set 2.1: A 919 ASN : amide:sc= 0.104 K(o=0.8,f=-2.2) USER MOD Set 2.2: A 920 SER OG : rot 15:sc= 0.693 USER MOD Single : A 897 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 901 THR OG1 : rot -100:sc= 0.378 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 146:sc= -0.491 (180deg=-1.5) USER MOD Single : A 912 ASN : amide:sc= 0.0436 X(o=0.044,f=-0.33) 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 Single : A 927 ASN :FLIP amide:sc= 0.0544 F(o=-0.93,f=0.054) USER MOD Single : A 931 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.359 -1.785 -1.331 1.00 0.00 N ATOM 156 CA HIS A 897 -1.101 -2.377 -0.890 1.00 0.00 C ATOM 157 C HIS A 897 -0.655 -1.778 0.440 1.00 0.00 C ATOM 158 O HIS A 897 -1.194 -0.766 0.888 1.00 0.00 O ATOM 159 CB HIS A 897 -0.016 -2.166 -1.947 1.00 0.00 C ATOM 160 CG HIS A 897 -0.268 -2.910 -3.222 1.00 0.00 C ATOM 161 ND1 HIS A 897 -1.053 -2.413 -4.241 1.00 0.00 N ATOM 162 CD2 HIS A 897 0.167 -4.121 -3.641 1.00 0.00 C ATOM 163 CE1 HIS A 897 -1.091 -3.287 -5.231 1.00 0.00 C ATOM 164 NE2 HIS A 897 -0.358 -4.332 -4.892 1.00 0.00 N ATOM 0 HA HIS A 897 -1.260 -3.446 -0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 897 0.063 -1.101 -2.167 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.944 -2.479 -1.537 1.00 0.00 H new ATOM 0 HD2 HIS A 897 0.808 -4.796 -3.093 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -1.630 -3.167 -6.159 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -0.207 -5.161 -5.466 1.00 0.00 H new ATOM 172 N ARG A 898 0.331 -2.411 1.068 1.00 0.00 N ATOM 173 CA ARG A 898 0.847 -1.941 2.348 1.00 0.00 C ATOM 174 C ARG A 898 1.328 -0.497 2.244 1.00 0.00 C ATOM 175 O ARG A 898 1.459 0.047 1.147 1.00 0.00 O ATOM 176 CB ARG A 898 1.994 -2.838 2.820 1.00 0.00 C ATOM 177 CG ARG A 898 1.531 -4.061 3.595 1.00 0.00 C ATOM 178 CD ARG A 898 1.246 -5.233 2.669 1.00 0.00 C ATOM 179 NE ARG A 898 0.369 -6.221 3.291 1.00 0.00 N ATOM 180 CZ ARG A 898 -0.957 -6.140 3.275 1.00 0.00 C ATOM 181 NH1 ARG A 898 -1.555 -5.121 2.672 1.00 0.00 N ATOM 182 NH2 ARG A 898 -1.688 -7.078 3.863 1.00 0.00 N ATOM 0 H ARG A 898 0.788 -3.250 0.711 1.00 0.00 H new ATOM 0 HA ARG A 898 0.036 -1.985 3.075 1.00 0.00 H new ATOM 0 HB2 ARG A 898 2.569 -3.164 1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.666 -2.253 3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.295 -4.345 4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 898 0.632 -3.816 4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 898 0.786 -4.866 1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 898 2.185 -5.709 2.387 1.00 0.00 H new ATOM 0 HE ARG A 898 0.798 -7.017 3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 898 -0.997 -4.397 2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -2.573 -5.061 2.661 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -1.232 -7.863 4.328 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -2.706 -7.014 3.850 1.00 0.00 H new ATOM 196 N PHE A 899 1.587 0.119 3.392 1.00 0.00 N ATOM 197 CA PHE A 899 2.052 1.501 3.431 1.00 0.00 C ATOM 198 C PHE A 899 3.574 1.561 3.512 1.00 0.00 C ATOM 199 O PHE A 899 4.215 0.782 4.218 1.00 0.00 O ATOM 200 CB PHE A 899 1.436 2.235 4.624 1.00 0.00 C ATOM 201 CG PHE A 899 1.693 3.715 4.615 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.973 4.210 4.806 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.655 4.610 4.417 1.00 0.00 C ATOM 204 CE1 PHE A 899 3.213 5.571 4.798 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.889 5.973 4.407 1.00 0.00 C ATOM 206 CZ PHE A 899 2.170 6.454 4.599 1.00 0.00 C ATOM 0 H PHE A 899 1.483 -0.317 4.308 1.00 0.00 H new ATOM 0 HA PHE A 899 1.736 1.991 2.510 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.360 2.061 4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.834 1.811 5.546 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.793 3.524 4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.349 4.239 4.269 1.00 0.00 H new ATOM 0 HE1 PHE A 899 4.216 5.944 4.947 1.00 0.00 H new ATOM 0 HE2 PHE A 899 0.071 6.661 4.249 1.00 0.00 H new ATOM 0 HZ PHE A 899 2.355 7.518 4.593 1.00 0.00 H new ATOM 216 N PRO A 900 4.168 2.509 2.772 1.00 0.00 N ATOM 217 CA PRO A 900 5.622 2.695 2.743 1.00 0.00 C ATOM 218 C PRO A 900 6.163 3.245 4.058 1.00 0.00 C ATOM 219 O PRO A 900 6.174 4.456 4.280 1.00 0.00 O ATOM 220 CB PRO A 900 5.828 3.709 1.615 1.00 0.00 C ATOM 221 CG PRO A 900 4.542 4.457 1.540 1.00 0.00 C ATOM 222 CD PRO A 900 3.467 3.473 1.907 1.00 0.00 C ATOM 0 HA PRO A 900 6.150 1.754 2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.662 4.376 1.830 1.00 0.00 H new ATOM 0 HB3 PRO A 900 6.053 3.212 0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.544 5.306 2.224 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.380 4.855 0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.642 3.956 2.430 1.00 0.00 H new ATOM 0 HD3 PRO A 900 3.046 2.990 1.025 1.00 0.00 H new ATOM 230 N THR A 901 6.612 2.347 4.930 1.00 0.00 N ATOM 231 CA THR A 901 7.154 2.742 6.224 1.00 0.00 C ATOM 232 C THR A 901 7.866 4.087 6.134 1.00 0.00 C ATOM 233 O THR A 901 7.784 4.907 7.048 1.00 0.00 O ATOM 234 CB THR A 901 8.137 1.688 6.767 1.00 0.00 C ATOM 235 OG1 THR A 901 9.273 1.586 5.901 1.00 0.00 O ATOM 236 CG2 THR A 901 7.462 0.331 6.889 1.00 0.00 C ATOM 0 H THR A 901 6.611 1.341 4.763 1.00 0.00 H new ATOM 0 HA THR A 901 6.310 2.826 6.908 1.00 0.00 H new ATOM 0 HB THR A 901 8.463 2.004 7.758 1.00 0.00 H new ATOM 0 HG1 THR A 901 9.169 0.807 5.316 1.00 0.00 H new ATOM 0 HG21 THR A 901 8.176 -0.397 7.274 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.616 0.406 7.572 1.00 0.00 H new ATOM 0 HG23 THR A 901 7.110 0.010 5.909 1.00 0.00 H new ATOM 244 N GLY A 902 8.567 4.307 5.025 1.00 0.00 N ATOM 245 CA GLY A 902 9.283 5.555 4.837 1.00 0.00 C ATOM 246 C GLY A 902 10.399 5.435 3.817 1.00 0.00 C ATOM 247 O GLY A 902 10.904 6.440 3.318 1.00 0.00 O ATOM 0 H GLY A 902 8.651 3.644 4.255 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.583 6.327 4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.700 5.879 5.791 1.00 0.00 H new ATOM 251 N TYR A 903 10.784 4.202 3.508 1.00 0.00 N ATOM 252 CA TYR A 903 11.850 3.954 2.544 1.00 0.00 C ATOM 253 C TYR A 903 11.306 3.951 1.119 1.00 0.00 C ATOM 254 O TYR A 903 10.277 3.336 0.835 1.00 0.00 O ATOM 255 CB TYR A 903 12.535 2.619 2.842 1.00 0.00 C ATOM 256 CG TYR A 903 13.280 2.602 4.158 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.596 2.570 5.366 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.669 2.617 4.192 1.00 0.00 C ATOM 259 CE1 TYR A 903 13.272 2.555 6.571 1.00 0.00 C ATOM 260 CE2 TYR A 903 15.354 2.601 5.392 1.00 0.00 C ATOM 261 CZ TYR A 903 14.651 2.571 6.578 1.00 0.00 C ATOM 262 OH TYR A 903 15.329 2.554 7.776 1.00 0.00 O ATOM 0 H TYR A 903 10.374 3.359 3.911 1.00 0.00 H new ATOM 0 HA TYR A 903 12.580 4.758 2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.785 1.828 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 903 13.232 2.390 2.036 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.516 2.557 5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 903 15.223 2.642 3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.724 2.531 7.501 1.00 0.00 H new ATOM 0 HE2 TYR A 903 16.434 2.612 5.401 1.00 0.00 H new ATOM 0 HH TYR A 903 16.294 2.568 7.606 1.00 0.00 H new ATOM 272 N PHE A 904 12.004 4.643 0.224 1.00 0.00 N ATOM 273 CA PHE A 904 11.592 4.722 -1.172 1.00 0.00 C ATOM 274 C PHE A 904 12.405 3.760 -2.034 1.00 0.00 C ATOM 275 O PHE A 904 12.845 4.111 -3.129 1.00 0.00 O ATOM 276 CB PHE A 904 11.753 6.152 -1.693 1.00 0.00 C ATOM 277 CG PHE A 904 11.518 6.281 -3.171 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.439 5.652 -3.772 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.375 7.031 -3.960 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.220 5.769 -5.132 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.161 7.152 -5.320 1.00 0.00 C ATOM 282 CZ PHE A 904 11.082 6.519 -5.906 1.00 0.00 C ATOM 0 H PHE A 904 12.858 5.157 0.441 1.00 0.00 H new ATOM 0 HA PHE A 904 10.542 4.437 -1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 904 11.057 6.803 -1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.758 6.504 -1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.762 5.064 -3.171 1.00 0.00 H new ATOM 0 HD2 PHE A 904 13.221 7.527 -3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.375 5.274 -5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 904 12.836 7.740 -5.924 1.00 0.00 H new ATOM 0 HZ PHE A 904 10.913 6.611 -6.969 1.00 0.00 H new ATOM 292 N SER A 905 12.600 2.545 -1.532 1.00 0.00 N ATOM 293 CA SER A 905 13.363 1.533 -2.252 1.00 0.00 C ATOM 294 C SER A 905 12.680 0.172 -2.164 1.00 0.00 C ATOM 295 O SER A 905 11.687 0.009 -1.453 1.00 0.00 O ATOM 296 CB SER A 905 14.784 1.441 -1.693 1.00 0.00 C ATOM 297 OG SER A 905 15.706 1.065 -2.701 1.00 0.00 O ATOM 0 H SER A 905 12.240 2.238 -0.629 1.00 0.00 H new ATOM 0 HA SER A 905 13.411 1.828 -3.300 1.00 0.00 H new ATOM 0 HB2 SER A 905 15.075 2.403 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 905 14.812 0.715 -0.881 1.00 0.00 H new ATOM 0 HG SER A 905 16.607 1.015 -2.318 1.00 0.00 H new ATOM 303 N ILE A 906 13.218 -0.802 -2.890 1.00 0.00 N ATOM 304 CA ILE A 906 12.662 -2.149 -2.893 1.00 0.00 C ATOM 305 C ILE A 906 13.524 -3.102 -2.072 1.00 0.00 C ATOM 306 O ILE A 906 14.750 -2.982 -2.047 1.00 0.00 O ATOM 307 CB ILE A 906 12.529 -2.700 -4.325 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.274 -2.137 -4.996 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.489 -4.221 -4.306 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.952 -2.794 -6.320 1.00 0.00 C ATOM 0 H ILE A 906 14.039 -0.683 -3.484 1.00 0.00 H new ATOM 0 HA ILE A 906 11.671 -2.082 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 906 13.399 -2.386 -4.902 1.00 0.00 H new ATOM 0 HG12 ILE A 906 10.426 -2.259 -4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 906 11.405 -1.066 -5.153 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.395 -4.595 -5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.408 -4.604 -3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.635 -4.555 -3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 906 10.051 -2.346 -6.739 1.00 0.00 H new ATOM 0 HD12 ILE A 906 11.784 -2.649 -7.010 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.789 -3.861 -6.167 1.00 0.00 H new ATOM 322 N CYS A 907 12.877 -4.049 -1.402 1.00 0.00 N ATOM 323 CA CYS A 907 13.583 -5.025 -0.581 1.00 0.00 C ATOM 324 C CYS A 907 14.450 -5.937 -1.444 1.00 0.00 C ATOM 325 O CYS A 907 14.067 -6.305 -2.555 1.00 0.00 O ATOM 326 CB CYS A 907 12.587 -5.862 0.224 1.00 0.00 C ATOM 327 SG CYS A 907 13.344 -6.826 1.571 1.00 0.00 S ATOM 0 H CYS A 907 11.863 -4.161 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 907 14.231 -4.482 0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.830 -5.200 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 907 12.072 -6.545 -0.452 1.00 0.00 H new ATOM 0 HG CYS A 907 12.619 -6.715 2.644 1.00 0.00 H new ATOM 332 N ASP A 908 15.618 -6.298 -0.925 1.00 0.00 N ATOM 333 CA ASP A 908 16.539 -7.168 -1.647 1.00 0.00 C ATOM 334 C ASP A 908 16.179 -8.635 -1.436 1.00 0.00 C ATOM 335 O ASP A 908 16.385 -9.468 -2.319 1.00 0.00 O ATOM 336 CB ASP A 908 17.977 -6.913 -1.193 1.00 0.00 C ATOM 337 CG ASP A 908 18.992 -7.251 -2.267 1.00 0.00 C ATOM 338 OD1 ASP A 908 19.416 -8.424 -2.336 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.362 -6.342 -3.040 1.00 0.00 O ATOM 0 H ASP A 908 15.950 -6.002 -0.007 1.00 0.00 H new ATOM 0 HA ASP A 908 16.456 -6.941 -2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 908 18.086 -5.866 -0.911 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.184 -7.506 -0.302 1.00 0.00 H new ATOM 344 N ARG A 909 15.641 -8.944 -0.261 1.00 0.00 N ATOM 345 CA ARG A 909 15.254 -10.311 0.067 1.00 0.00 C ATOM 346 C ARG A 909 14.049 -10.748 -0.762 1.00 0.00 C ATOM 347 O ARG A 909 13.968 -11.896 -1.200 1.00 0.00 O ATOM 348 CB ARG A 909 14.931 -10.429 1.557 1.00 0.00 C ATOM 349 CG ARG A 909 15.986 -9.811 2.460 1.00 0.00 C ATOM 350 CD ARG A 909 17.290 -10.592 2.410 1.00 0.00 C ATOM 351 NE ARG A 909 18.452 -9.732 2.611 1.00 0.00 N ATOM 352 CZ ARG A 909 19.686 -10.068 2.251 1.00 0.00 C ATOM 353 NH1 ARG A 909 19.917 -11.240 1.675 1.00 0.00 N ATOM 354 NH2 ARG A 909 20.693 -9.230 2.467 1.00 0.00 N ATOM 0 H ARG A 909 15.463 -8.266 0.480 1.00 0.00 H new ATOM 0 HA ARG A 909 16.093 -10.966 -0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 909 13.972 -9.949 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.818 -11.482 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.167 -8.780 2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.617 -9.782 3.485 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.277 -11.368 3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.374 -11.095 1.447 1.00 0.00 H new ATOM 0 HE ARG A 909 18.309 -8.823 3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 909 19.146 -11.887 1.507 1.00 0.00 H new ATOM 0 HH12 ARG A 909 20.866 -11.495 1.400 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.520 -8.328 2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 909 21.640 -9.489 2.190 1.00 0.00 H new ATOM 368 N TYR A 910 13.116 -9.827 -0.971 1.00 0.00 N ATOM 369 CA TYR A 910 11.914 -10.117 -1.743 1.00 0.00 C ATOM 370 C TYR A 910 12.229 -10.191 -3.234 1.00 0.00 C ATOM 371 O TYR A 910 11.820 -11.126 -3.921 1.00 0.00 O ATOM 372 CB TYR A 910 10.847 -9.051 -1.488 1.00 0.00 C ATOM 373 CG TYR A 910 9.581 -9.257 -2.289 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.635 -10.196 -1.899 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.332 -8.512 -3.435 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.477 -10.388 -2.628 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.177 -8.696 -4.169 1.00 0.00 C ATOM 378 CZ TYR A 910 7.252 -9.635 -3.762 1.00 0.00 C ATOM 379 OH TYR A 910 6.101 -9.823 -4.491 1.00 0.00 O ATOM 0 H TYR A 910 13.169 -8.872 -0.616 1.00 0.00 H new ATOM 0 HA TYR A 910 11.533 -11.086 -1.422 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.598 -9.044 -0.427 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.261 -8.071 -1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.807 -10.786 -1.011 1.00 0.00 H new ATOM 0 HD2 TYR A 910 10.054 -7.776 -3.757 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.752 -11.123 -2.312 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.999 -8.108 -5.057 1.00 0.00 H new ATOM 0 HH TYR A 910 6.096 -9.213 -5.258 1.00 0.00 H new ATOM 389 N MET A 911 12.960 -9.196 -3.727 1.00 0.00 N ATOM 390 CA MET A 911 13.333 -9.148 -5.136 1.00 0.00 C ATOM 391 C MET A 911 14.094 -10.407 -5.541 1.00 0.00 C ATOM 392 O MET A 911 13.838 -10.986 -6.595 1.00 0.00 O ATOM 393 CB MET A 911 14.186 -7.910 -5.418 1.00 0.00 C ATOM 394 CG MET A 911 13.373 -6.691 -5.822 1.00 0.00 C ATOM 395 SD MET A 911 12.699 -6.827 -7.489 1.00 0.00 S ATOM 396 CE MET A 911 10.979 -7.179 -7.131 1.00 0.00 C ATOM 0 H MET A 911 13.305 -8.413 -3.172 1.00 0.00 H new ATOM 0 HA MET A 911 12.418 -9.092 -5.726 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.768 -7.670 -4.528 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.897 -8.142 -6.211 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.556 -6.553 -5.114 1.00 0.00 H new ATOM 0 HG3 MET A 911 14.002 -5.803 -5.760 1.00 0.00 H new ATOM 0 HE1 MET A 911 10.348 -6.721 -7.892 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.821 -8.257 -7.130 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.720 -6.773 -6.153 1.00 0.00 H new ATOM 406 N ASN A 912 15.031 -10.824 -4.695 1.00 0.00 N ATOM 407 CA ASN A 912 15.830 -12.014 -4.966 1.00 0.00 C ATOM 408 C ASN A 912 14.938 -13.238 -5.148 1.00 0.00 C ATOM 409 O ASN A 912 15.163 -14.057 -6.038 1.00 0.00 O ATOM 410 CB ASN A 912 16.822 -12.257 -3.828 1.00 0.00 C ATOM 411 CG ASN A 912 18.150 -11.562 -4.060 1.00 0.00 C ATOM 412 OD1 ASN A 912 19.191 -12.209 -4.175 1.00 0.00 O ATOM 413 ND2 ASN A 912 18.119 -10.236 -4.129 1.00 0.00 N ATOM 0 H ASN A 912 15.255 -10.356 -3.817 1.00 0.00 H new ATOM 0 HA ASN A 912 16.382 -11.848 -5.891 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.390 -11.905 -2.891 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.990 -13.328 -3.719 1.00 0.00 H new ATOM 0 HD21 ASN A 912 18.981 -9.713 -4.283 1.00 0.00 H new ATOM 0 HD22 ASN A 912 17.233 -9.741 -4.028 1.00 0.00 H new ATOM 420 N GLY A 913 13.922 -13.355 -4.298 1.00 0.00 N ATOM 421 CA GLY A 913 13.011 -14.482 -4.381 1.00 0.00 C ATOM 422 C GLY A 913 12.145 -14.620 -3.145 1.00 0.00 C ATOM 423 O GLY A 913 10.919 -14.530 -3.223 1.00 0.00 O ATOM 0 H GLY A 913 13.714 -12.690 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.373 -14.365 -5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.584 -15.398 -4.524 1.00 0.00 H new ATOM 427 N THR A 914 12.782 -14.841 -2.000 1.00 0.00 N ATOM 428 CA THR A 914 12.062 -14.995 -0.742 1.00 0.00 C ATOM 429 C THR A 914 12.602 -14.045 0.321 1.00 0.00 C ATOM 430 O THR A 914 13.814 -13.884 0.466 1.00 0.00 O ATOM 431 CB THR A 914 12.153 -16.440 -0.216 1.00 0.00 C ATOM 432 OG1 THR A 914 11.424 -16.561 1.011 1.00 0.00 O ATOM 433 CG2 THR A 914 13.602 -16.845 0.007 1.00 0.00 C ATOM 0 H THR A 914 13.796 -14.917 -1.918 1.00 0.00 H new ATOM 0 HA THR A 914 11.018 -14.754 -0.944 1.00 0.00 H new ATOM 0 HB THR A 914 11.718 -17.103 -0.964 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.485 -17.483 1.338 1.00 0.00 H new ATOM 0 HG21 THR A 914 13.641 -17.869 0.378 1.00 0.00 H new ATOM 0 HG22 THR A 914 14.147 -16.780 -0.935 1.00 0.00 H new ATOM 0 HG23 THR A 914 14.058 -16.177 0.737 1.00 0.00 H new ATOM 441 N CYS A 915 11.695 -13.417 1.062 1.00 0.00 N ATOM 442 CA CYS A 915 12.079 -12.482 2.112 1.00 0.00 C ATOM 443 C CYS A 915 11.524 -12.923 3.463 1.00 0.00 C ATOM 444 O CYS A 915 10.412 -13.440 3.567 1.00 0.00 O ATOM 445 CB CYS A 915 11.581 -11.074 1.779 1.00 0.00 C ATOM 446 SG CYS A 915 11.473 -9.963 3.218 1.00 0.00 S ATOM 0 H CYS A 915 10.688 -13.539 0.954 1.00 0.00 H new ATOM 0 HA CYS A 915 13.167 -12.470 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.248 -10.630 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.597 -11.148 1.316 1.00 0.00 H new ATOM 0 HG CYS A 915 11.085 -8.785 2.829 1.00 0.00 H new ATOM 451 N PRO A 916 12.317 -12.714 4.525 1.00 0.00 N ATOM 452 CA PRO A 916 11.926 -13.082 5.889 1.00 0.00 C ATOM 453 C PRO A 916 10.805 -12.200 6.429 1.00 0.00 C ATOM 454 O PRO A 916 9.879 -12.686 7.076 1.00 0.00 O ATOM 455 CB PRO A 916 13.210 -12.869 6.696 1.00 0.00 C ATOM 456 CG PRO A 916 13.978 -11.853 5.923 1.00 0.00 C ATOM 457 CD PRO A 916 13.655 -12.102 4.476 1.00 0.00 C ATOM 0 HA PRO A 916 11.537 -14.099 5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 916 12.990 -12.517 7.704 1.00 0.00 H new ATOM 0 HB3 PRO A 916 13.772 -13.797 6.798 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.695 -10.843 6.218 1.00 0.00 H new ATOM 0 HG3 PRO A 916 15.048 -11.950 6.106 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.653 -11.177 3.900 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.384 -12.766 4.010 1.00 0.00 H new ATOM 465 N GLU A 917 10.897 -10.902 6.157 1.00 0.00 N ATOM 466 CA GLU A 917 9.890 -9.953 6.617 1.00 0.00 C ATOM 467 C GLU A 917 8.516 -10.300 6.049 1.00 0.00 C ATOM 468 O GLU A 917 7.585 -10.606 6.791 1.00 0.00 O ATOM 469 CB GLU A 917 10.276 -8.529 6.213 1.00 0.00 C ATOM 470 CG GLU A 917 11.634 -8.095 6.738 1.00 0.00 C ATOM 471 CD GLU A 917 11.720 -8.150 8.251 1.00 0.00 C ATOM 472 OE1 GLU A 917 10.943 -7.434 8.916 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.564 -8.911 8.769 1.00 0.00 O ATOM 0 H GLU A 917 11.658 -10.484 5.621 1.00 0.00 H new ATOM 0 HA GLU A 917 9.841 -10.013 7.704 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.276 -8.456 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.517 -7.838 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.406 -8.735 6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 917 11.841 -7.079 6.403 1.00 0.00 H new ATOM 480 N GLY A 918 8.400 -10.248 4.725 1.00 0.00 N ATOM 481 CA GLY A 918 7.138 -10.558 4.079 1.00 0.00 C ATOM 482 C GLY A 918 6.249 -9.339 3.928 1.00 0.00 C ATOM 483 O GLY A 918 6.496 -8.485 3.077 1.00 0.00 O ATOM 0 H GLY A 918 9.157 -9.997 4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.332 -10.986 3.096 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.613 -11.317 4.659 1.00 0.00 H new ATOM 487 N ASN A 919 5.212 -9.258 4.754 1.00 0.00 N ATOM 488 CA ASN A 919 4.282 -8.136 4.707 1.00 0.00 C ATOM 489 C ASN A 919 4.691 -7.049 5.696 1.00 0.00 C ATOM 490 O ASN A 919 4.500 -5.859 5.441 1.00 0.00 O ATOM 491 CB ASN A 919 2.860 -8.611 5.012 1.00 0.00 C ATOM 492 CG ASN A 919 2.670 -8.962 6.475 1.00 0.00 C ATOM 493 OD1 ASN A 919 2.574 -8.080 7.329 1.00 0.00 O ATOM 494 ND2 ASN A 919 2.614 -10.255 6.771 1.00 0.00 N ATOM 0 H ASN A 919 4.994 -9.956 5.465 1.00 0.00 H new ATOM 0 HA ASN A 919 4.309 -7.716 3.701 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.151 -7.831 4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.632 -9.483 4.399 1.00 0.00 H new ATOM 0 HD21 ASN A 919 2.487 -10.552 7.739 1.00 0.00 H new ATOM 0 HD22 ASN A 919 2.698 -10.952 6.031 1.00 0.00 H new ATOM 501 N SER A 920 5.254 -7.465 6.826 1.00 0.00 N ATOM 502 CA SER A 920 5.687 -6.528 7.855 1.00 0.00 C ATOM 503 C SER A 920 7.087 -6.002 7.557 1.00 0.00 C ATOM 504 O SER A 920 7.854 -5.692 8.469 1.00 0.00 O ATOM 505 CB SER A 920 5.665 -7.201 9.229 1.00 0.00 C ATOM 506 OG SER A 920 4.383 -7.733 9.516 1.00 0.00 O ATOM 0 H SER A 920 5.421 -8.446 7.052 1.00 0.00 H new ATOM 0 HA SER A 920 4.995 -5.686 7.859 1.00 0.00 H new ATOM 0 HB2 SER A 920 6.408 -7.998 9.259 1.00 0.00 H new ATOM 0 HB3 SER A 920 5.942 -6.478 9.996 1.00 0.00 H new ATOM 0 HG SER A 920 3.852 -7.770 8.693 1.00 0.00 H new ATOM 512 N CYS A 921 7.414 -5.903 6.272 1.00 0.00 N ATOM 513 CA CYS A 921 8.721 -5.415 5.851 1.00 0.00 C ATOM 514 C CYS A 921 8.733 -3.891 5.771 1.00 0.00 C ATOM 515 O CYS A 921 7.682 -3.250 5.769 1.00 0.00 O ATOM 516 CB CYS A 921 9.097 -6.010 4.492 1.00 0.00 C ATOM 517 SG CYS A 921 10.892 -6.116 4.198 1.00 0.00 S ATOM 0 H CYS A 921 6.791 -6.155 5.505 1.00 0.00 H new ATOM 0 HA CYS A 921 9.455 -5.728 6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.667 -7.009 4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.646 -5.405 3.705 1.00 0.00 H new ATOM 0 HG CYS A 921 11.190 -5.488 3.099 1.00 0.00 H new ATOM 522 N LYS A 922 9.930 -3.317 5.705 1.00 0.00 N ATOM 523 CA LYS A 922 10.081 -1.869 5.624 1.00 0.00 C ATOM 524 C LYS A 922 10.339 -1.429 4.186 1.00 0.00 C ATOM 525 O LYS A 922 10.079 -0.283 3.822 1.00 0.00 O ATOM 526 CB LYS A 922 11.228 -1.404 6.525 1.00 0.00 C ATOM 527 CG LYS A 922 12.567 -2.032 6.178 1.00 0.00 C ATOM 528 CD LYS A 922 13.725 -1.140 6.592 1.00 0.00 C ATOM 529 CE LYS A 922 15.064 -1.829 6.378 1.00 0.00 C ATOM 530 NZ LYS A 922 15.405 -2.739 7.505 1.00 0.00 N ATOM 0 H LYS A 922 10.810 -3.833 5.706 1.00 0.00 H new ATOM 0 HA LYS A 922 9.152 -1.412 5.964 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.316 -0.320 6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 922 10.983 -1.639 7.561 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.656 -2.999 6.674 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.615 -2.218 5.105 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.695 -0.214 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.618 -0.868 7.642 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.036 -2.397 5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 922 15.846 -1.077 6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 16.324 -3.189 7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 15.457 -2.193 8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 14.672 -3.472 7.594 1.00 0.00 H new ATOM 544 N PHE A 923 10.851 -2.348 3.374 1.00 0.00 N ATOM 545 CA PHE A 923 11.144 -2.054 1.976 1.00 0.00 C ATOM 546 C PHE A 923 9.966 -2.431 1.083 1.00 0.00 C ATOM 547 O PHE A 923 9.038 -3.113 1.517 1.00 0.00 O ATOM 548 CB PHE A 923 12.399 -2.805 1.527 1.00 0.00 C ATOM 549 CG PHE A 923 13.678 -2.135 1.941 1.00 0.00 C ATOM 550 CD1 PHE A 923 13.953 -0.835 1.551 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.606 -2.807 2.721 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.129 -0.216 1.930 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.784 -2.193 3.104 1.00 0.00 C ATOM 554 CZ PHE A 923 16.046 -0.896 2.707 1.00 0.00 C ATOM 0 H PHE A 923 11.071 -3.302 3.660 1.00 0.00 H new ATOM 0 HA PHE A 923 11.318 -0.982 1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.376 -3.814 1.940 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.385 -2.904 0.442 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.240 -0.298 0.943 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.407 -3.822 3.033 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.331 0.798 1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.499 -2.727 3.713 1.00 0.00 H new ATOM 0 HZ PHE A 923 16.966 -0.415 3.004 1.00 0.00 H new ATOM 564 N ALA A 924 10.010 -1.981 -0.167 1.00 0.00 N ATOM 565 CA ALA A 924 8.948 -2.272 -1.122 1.00 0.00 C ATOM 566 C ALA A 924 9.114 -3.665 -1.720 1.00 0.00 C ATOM 567 O ALA A 924 10.218 -4.065 -2.091 1.00 0.00 O ATOM 568 CB ALA A 924 8.927 -1.222 -2.223 1.00 0.00 C ATOM 0 H ALA A 924 10.770 -1.413 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 924 7.997 -2.245 -0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.129 -1.451 -2.929 1.00 0.00 H new ATOM 0 HB2 ALA A 924 8.753 -0.239 -1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 924 9.884 -1.222 -2.744 1.00 0.00 H new ATOM 574 N HIS A 925 8.010 -4.400 -1.810 1.00 0.00 N ATOM 575 CA HIS A 925 8.034 -5.750 -2.363 1.00 0.00 C ATOM 576 C HIS A 925 7.399 -5.779 -3.750 1.00 0.00 C ATOM 577 O HIS A 925 6.181 -5.889 -3.884 1.00 0.00 O ATOM 578 CB HIS A 925 7.301 -6.717 -1.434 1.00 0.00 C ATOM 579 CG HIS A 925 8.105 -7.123 -0.237 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.852 -8.268 0.487 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.164 -6.528 0.361 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.718 -8.360 1.480 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.526 -7.316 1.426 1.00 0.00 N ATOM 0 H HIS A 925 7.089 -4.084 -1.508 1.00 0.00 H new ATOM 0 HA HIS A 925 9.075 -6.062 -2.452 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.374 -6.253 -1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 925 7.025 -7.609 -1.996 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.636 -5.605 0.057 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.759 -9.153 2.212 1.00 0.00 H new ATOM 0 HE2 HIS A 925 10.294 -7.126 2.070 1.00 0.00 H new ATOM 591 N GLY A 926 8.234 -5.679 -4.780 1.00 0.00 N ATOM 592 CA GLY A 926 7.736 -5.695 -6.143 1.00 0.00 C ATOM 593 C GLY A 926 7.506 -4.302 -6.693 1.00 0.00 C ATOM 594 O GLY A 926 6.746 -3.520 -6.124 1.00 0.00 O ATOM 0 H GLY A 926 9.246 -5.587 -4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.447 -6.221 -6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.802 -6.255 -6.178 1.00 0.00 H new ATOM 598 N ASN A 927 8.167 -3.989 -7.803 1.00 0.00 N ATOM 599 CA ASN A 927 8.032 -2.678 -8.429 1.00 0.00 C ATOM 600 C ASN A 927 6.597 -2.170 -8.324 1.00 0.00 C ATOM 601 O ASN A 927 6.340 -1.126 -7.726 1.00 0.00 O ATOM 602 CB ASN A 927 8.455 -2.746 -9.898 1.00 0.00 C ATOM 603 CG ASN A 927 9.916 -3.118 -10.062 1.00 0.00 C ATOM 604 OD1 ASN A 927 10.207 -4.413 -10.001 1.00 0.00 O flip ATOM 605 ND2 ASN A 927 10.772 -2.253 -10.242 1.00 0.00 N flip ATOM 0 H ASN A 927 8.801 -4.625 -8.287 1.00 0.00 H new ATOM 0 HA ASN A 927 8.684 -1.982 -7.902 1.00 0.00 H new ATOM 0 HB2 ASN A 927 7.836 -3.477 -10.418 1.00 0.00 H new ATOM 0 HB3 ASN A 927 8.273 -1.781 -10.371 1.00 0.00 H new ATOM 0 HD21 ASN A 927 10.503 -1.270 -10.282 1.00 0.00 H new ATOM 0 HD22 ASN A 927 11.751 -2.519 -10.351 1.00 0.00 H new ATOM 612 N ALA A 928 5.667 -2.917 -8.910 1.00 0.00 N ATOM 613 CA ALA A 928 4.258 -2.544 -8.880 1.00 0.00 C ATOM 614 C ALA A 928 3.861 -2.007 -7.509 1.00 0.00 C ATOM 615 O ALA A 928 3.200 -0.974 -7.405 1.00 0.00 O ATOM 616 CB ALA A 928 3.389 -3.735 -9.255 1.00 0.00 C ATOM 0 H ALA A 928 5.864 -3.783 -9.411 1.00 0.00 H new ATOM 0 HA ALA A 928 4.102 -1.750 -9.611 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.339 -3.442 -9.228 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.647 -4.072 -10.259 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.557 -4.546 -8.546 1.00 0.00 H new ATOM 622 N GLU A 929 4.268 -2.716 -6.461 1.00 0.00 N ATOM 623 CA GLU A 929 3.952 -2.309 -5.096 1.00 0.00 C ATOM 624 C GLU A 929 4.453 -0.895 -4.820 1.00 0.00 C ATOM 625 O GLU A 929 3.697 -0.033 -4.368 1.00 0.00 O ATOM 626 CB GLU A 929 4.571 -3.286 -4.094 1.00 0.00 C ATOM 627 CG GLU A 929 4.169 -3.016 -2.654 1.00 0.00 C ATOM 628 CD GLU A 929 5.051 -1.977 -1.987 1.00 0.00 C ATOM 629 OE1 GLU A 929 4.913 -0.781 -2.317 1.00 0.00 O ATOM 630 OE2 GLU A 929 5.879 -2.362 -1.135 1.00 0.00 O ATOM 0 H GLU A 929 4.816 -3.573 -6.530 1.00 0.00 H new ATOM 0 HA GLU A 929 2.868 -2.320 -4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.277 -4.301 -4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.657 -3.237 -4.175 1.00 0.00 H new ATOM 0 HG2 GLU A 929 3.133 -2.679 -2.627 1.00 0.00 H new ATOM 0 HG3 GLU A 929 4.217 -3.946 -2.087 1.00 0.00 H new ATOM 637 N LEU A 930 5.732 -0.662 -5.094 1.00 0.00 N ATOM 638 CA LEU A 930 6.335 0.648 -4.875 1.00 0.00 C ATOM 639 C LEU A 930 5.493 1.749 -5.513 1.00 0.00 C ATOM 640 O LEU A 930 5.188 2.758 -4.877 1.00 0.00 O ATOM 641 CB LEU A 930 7.754 0.680 -5.446 1.00 0.00 C ATOM 642 CG LEU A 930 8.553 1.957 -5.188 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.069 1.984 -3.757 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.706 2.074 -6.174 1.00 0.00 C ATOM 0 H LEU A 930 6.371 -1.363 -5.468 1.00 0.00 H new ATOM 0 HA LEU A 930 6.378 0.826 -3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.309 -0.162 -5.033 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.694 0.524 -6.523 1.00 0.00 H new ATOM 0 HG LEU A 930 7.891 2.811 -5.331 1.00 0.00 H new ATOM 0 HD11 LEU A 930 9.635 2.900 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.227 1.948 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 930 9.715 1.123 -3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.264 2.989 -5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.368 1.215 -6.064 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.314 2.102 -7.191 1.00 0.00 H new ATOM 656 N HIS A 931 5.119 1.546 -6.772 1.00 0.00 N ATOM 657 CA HIS A 931 4.310 2.520 -7.495 1.00 0.00 C ATOM 658 C HIS A 931 3.246 3.125 -6.584 1.00 0.00 C ATOM 659 O HIS A 931 3.064 4.342 -6.550 1.00 0.00 O ATOM 660 CB HIS A 931 3.647 1.865 -8.707 1.00 0.00 C ATOM 661 CG HIS A 931 4.621 1.233 -9.653 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.236 0.418 -10.697 1.00 0.00 N ATOM 663 CD2 HIS A 931 5.972 1.301 -9.710 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.308 0.011 -11.353 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.374 0.533 -10.775 1.00 0.00 N ATOM 0 H HIS A 931 5.363 0.716 -7.312 1.00 0.00 H new ATOM 0 HA HIS A 931 4.968 3.319 -7.838 1.00 0.00 H new ATOM 0 HB2 HIS A 931 2.945 1.107 -8.361 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.067 2.616 -9.243 1.00 0.00 H new ATOM 0 HD2 HIS A 931 6.614 1.856 -9.042 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.312 -0.639 -12.216 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.339 0.389 -11.071 1.00 0.00 H new ATOM 673 N GLU A 932 2.545 2.268 -5.849 1.00 0.00 N ATOM 674 CA GLU A 932 1.498 2.719 -4.940 1.00 0.00 C ATOM 675 C GLU A 932 2.096 3.457 -3.745 1.00 0.00 C ATOM 676 O GLU A 932 1.545 4.454 -3.280 1.00 0.00 O ATOM 677 CB GLU A 932 0.666 1.530 -4.455 1.00 0.00 C ATOM 678 CG GLU A 932 -0.290 0.988 -5.503 1.00 0.00 C ATOM 679 CD GLU A 932 0.425 0.253 -6.621 1.00 0.00 C ATOM 680 OE1 GLU A 932 0.797 -0.921 -6.415 1.00 0.00 O ATOM 681 OE2 GLU A 932 0.612 0.852 -7.700 1.00 0.00 O ATOM 0 H GLU A 932 2.683 1.258 -5.865 1.00 0.00 H new ATOM 0 HA GLU A 932 0.852 3.408 -5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.338 0.731 -4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.096 1.831 -3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -1.001 0.313 -5.026 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.866 1.812 -5.925 1.00 0.00 H new ATOM 688 N TRP A 933 3.225 2.959 -3.255 1.00 0.00 N ATOM 689 CA TRP A 933 3.898 3.570 -2.114 1.00 0.00 C ATOM 690 C TRP A 933 4.237 5.029 -2.400 1.00 0.00 C ATOM 691 O TRP A 933 3.973 5.908 -1.581 1.00 0.00 O ATOM 692 CB TRP A 933 5.171 2.795 -1.772 1.00 0.00 C ATOM 693 CG TRP A 933 4.927 1.616 -0.879 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.734 0.991 -0.654 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.900 0.921 -0.091 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.906 -0.049 0.226 1.00 0.00 N ATOM 697 CE2 TRP A 933 5.226 -0.114 0.586 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.275 1.072 0.107 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.882 -0.991 1.446 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.925 0.201 0.961 1.00 0.00 C ATOM 701 CH2 TRP A 933 7.228 -0.820 1.621 1.00 0.00 C ATOM 0 H TRP A 933 3.694 2.134 -3.629 1.00 0.00 H new ATOM 0 HA TRP A 933 3.220 3.534 -1.261 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.638 2.452 -2.695 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.879 3.468 -1.288 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.793 1.273 -1.102 1.00 0.00 H new ATOM 0 HE1 TRP A 933 3.170 -0.672 0.558 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.820 1.855 -0.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 5.347 -1.778 1.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.987 0.309 1.122 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.764 -1.485 2.281 1.00 0.00 H new ATOM 712 N GLU A 934 4.824 5.278 -3.567 1.00 0.00 N ATOM 713 CA GLU A 934 5.199 6.631 -3.958 1.00 0.00 C ATOM 714 C GLU A 934 4.054 7.608 -3.706 1.00 0.00 C ATOM 715 O GLU A 934 4.263 8.704 -3.188 1.00 0.00 O ATOM 716 CB GLU A 934 5.598 6.667 -5.435 1.00 0.00 C ATOM 717 CG GLU A 934 6.801 5.799 -5.762 1.00 0.00 C ATOM 718 CD GLU A 934 7.230 5.917 -7.211 1.00 0.00 C ATOM 719 OE1 GLU A 934 6.700 5.160 -8.051 1.00 0.00 O ATOM 720 OE2 GLU A 934 8.096 6.767 -7.506 1.00 0.00 O ATOM 0 H GLU A 934 5.050 4.561 -4.257 1.00 0.00 H new ATOM 0 HA GLU A 934 6.052 6.933 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 934 4.751 6.342 -6.039 1.00 0.00 H new ATOM 0 HB3 GLU A 934 5.816 7.697 -5.719 1.00 0.00 H new ATOM 0 HG2 GLU A 934 7.633 6.080 -5.117 1.00 0.00 H new ATOM 0 HG3 GLU A 934 6.564 4.758 -5.541 1.00 0.00 H new ATOM 727 N GLU A 935 2.844 7.201 -4.077 1.00 0.00 N ATOM 728 CA GLU A 935 1.666 8.041 -3.892 1.00 0.00 C ATOM 729 C GLU A 935 1.240 8.066 -2.427 1.00 0.00 C ATOM 730 O GLU A 935 1.124 9.131 -1.822 1.00 0.00 O ATOM 731 CB GLU A 935 0.512 7.537 -4.761 1.00 0.00 C ATOM 732 CG GLU A 935 0.841 7.492 -6.244 1.00 0.00 C ATOM 733 CD GLU A 935 0.524 8.795 -6.952 1.00 0.00 C ATOM 734 OE1 GLU A 935 -0.582 9.334 -6.737 1.00 0.00 O ATOM 735 OE2 GLU A 935 1.382 9.276 -7.721 1.00 0.00 O ATOM 0 H GLU A 935 2.654 6.296 -4.507 1.00 0.00 H new ATOM 0 HA GLU A 935 1.924 9.056 -4.195 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.229 6.538 -4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 935 -0.354 8.181 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 935 1.899 7.262 -6.371 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.281 6.683 -6.712 1.00 0.00 H new ATOM 742 N ARG A 936 1.009 6.884 -1.864 1.00 0.00 N ATOM 743 CA ARG A 936 0.595 6.770 -0.471 1.00 0.00 C ATOM 744 C ARG A 936 1.328 7.786 0.400 1.00 0.00 C ATOM 745 O ARG A 936 0.706 8.641 1.031 1.00 0.00 O ATOM 746 CB ARG A 936 0.858 5.355 0.047 1.00 0.00 C ATOM 747 CG ARG A 936 -0.078 4.309 -0.537 1.00 0.00 C ATOM 748 CD ARG A 936 0.330 2.904 -0.122 1.00 0.00 C ATOM 749 NE ARG A 936 -0.813 1.995 -0.072 1.00 0.00 N ATOM 750 CZ ARG A 936 -1.828 2.136 0.773 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.843 3.144 1.634 1.00 0.00 N ATOM 752 NH2 ARG A 936 -2.831 1.268 0.757 1.00 0.00 N ATOM 0 H ARG A 936 1.102 5.993 -2.351 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.474 6.977 -0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 936 1.887 5.078 -0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.762 5.351 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -1.098 4.506 -0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 936 -0.076 4.384 -1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 936 1.069 2.519 -0.824 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.808 2.939 0.857 1.00 0.00 H new ATOM 0 HE ARG A 936 -0.832 1.209 -0.722 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -1.074 3.814 1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.624 3.250 2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -2.823 0.492 0.095 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -3.610 1.377 1.406 1.00 0.00 H new ATOM 766 N ARG A 937 2.653 7.686 0.429 1.00 0.00 N ATOM 767 CA ARG A 937 3.470 8.595 1.223 1.00 0.00 C ATOM 768 C ARG A 937 3.339 10.028 0.717 1.00 0.00 C ATOM 769 O ARG A 937 3.019 10.940 1.479 1.00 0.00 O ATOM 770 CB ARG A 937 4.937 8.162 1.185 1.00 0.00 C ATOM 771 CG ARG A 937 5.731 8.589 2.409 1.00 0.00 C ATOM 772 CD ARG A 937 7.227 8.436 2.184 1.00 0.00 C ATOM 773 NE ARG A 937 7.734 9.393 1.205 1.00 0.00 N ATOM 774 CZ ARG A 937 9.026 9.581 0.962 1.00 0.00 C ATOM 775 NH1 ARG A 937 9.937 8.880 1.623 1.00 0.00 N ATOM 776 NH2 ARG A 937 9.410 10.471 0.056 1.00 0.00 N ATOM 0 H ARG A 937 3.183 6.985 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 937 3.113 8.558 2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 937 4.984 7.077 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.407 8.579 0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 937 5.502 9.628 2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 937 5.428 7.990 3.268 1.00 0.00 H new ATOM 0 HD2 ARG A 937 7.752 8.573 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 937 7.441 7.423 1.844 1.00 0.00 H new ATOM 0 HE ARG A 937 7.059 9.948 0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 937 9.646 8.194 2.320 1.00 0.00 H new ATOM 0 HH12 ARG A 937 10.929 9.026 1.434 1.00 0.00 H new ATOM 0 HH21 ARG A 937 8.712 11.012 -0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 937 10.403 10.614 -0.129 1.00 0.00 H new ATOM 790 N ASP A 938 3.588 10.219 -0.574 1.00 0.00 N ATOM 791 CA ASP A 938 3.497 11.541 -1.184 1.00 0.00 C ATOM 792 C ASP A 938 2.282 12.299 -0.657 1.00 0.00 C ATOM 793 O ASP A 938 2.381 13.468 -0.286 1.00 0.00 O ATOM 794 CB ASP A 938 3.418 11.420 -2.706 1.00 0.00 C ATOM 795 CG ASP A 938 2.828 12.656 -3.355 1.00 0.00 C ATOM 796 OD1 ASP A 938 1.635 12.938 -3.120 1.00 0.00 O ATOM 797 OD2 ASP A 938 3.560 13.342 -4.100 1.00 0.00 O ATOM 0 H ASP A 938 3.855 9.475 -1.219 1.00 0.00 H new ATOM 0 HA ASP A 938 4.395 12.099 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 938 4.417 11.245 -3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 938 2.813 10.552 -2.968 1.00 0.00 H new