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 142:sc= 0.734 USER MOD Set 1.2: A 915 CYS SG : rot 141:sc= -2.05 USER MOD Set 1.3: A 921 CYS SG : rot -121:sc= -1.63 USER MOD Set 1.4: A 925 HIS : no HD1:sc= -4.23 K(o=-7.2,f=-9.6!) USER MOD Set 2.1: A 903 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 922 LYS NZ :NH3+ -175:sc= 0.382 (180deg=0.372) USER MOD Set 3.1: A 919 ASN : amide:sc= -0.059 K(o=0.52,f=-2.1!) USER MOD Set 3.2: A 920 SER OG : rot 21:sc= 0.575 USER MOD Single : A 897 HIS : no HD1:sc= -0.633 X(o=-0.63,f=-0.36) USER MOD Single : A 901 THR OG1 : rot -101:sc= 0.0753 USER MOD Single : A 905 SER OG : rot 23:sc= 0.354 USER MOD Single : A 910 TYR OH : rot 180:sc= 0 USER MOD Single : A 911 MET CE :methyl 158:sc= -0.42 (180deg=-0.613) USER MOD Single : A 912 ASN : amide:sc= -1.45 K(o=-1.4,f=-0.67) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.22) USER MOD Single : A 931 HIS : no HD1:sc= -2.09 X(o=-2.1,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.500 -1.817 -1.090 1.00 0.00 N ATOM 156 CA HIS A 897 -1.325 -2.573 -0.675 1.00 0.00 C ATOM 157 C HIS A 897 -0.729 -1.994 0.605 1.00 0.00 C ATOM 158 O HIS A 897 -1.273 -1.053 1.183 1.00 0.00 O ATOM 159 CB HIS A 897 -0.274 -2.574 -1.785 1.00 0.00 C ATOM 160 CG HIS A 897 -0.716 -3.284 -3.028 1.00 0.00 C ATOM 161 ND1 HIS A 897 -1.020 -2.629 -4.202 1.00 0.00 N ATOM 162 CD2 HIS A 897 -0.904 -4.602 -3.275 1.00 0.00 C ATOM 163 CE1 HIS A 897 -1.377 -3.512 -5.117 1.00 0.00 C ATOM 164 NE2 HIS A 897 -1.314 -4.717 -4.580 1.00 0.00 N ATOM 0 HA HIS A 897 -1.636 -3.599 -0.478 1.00 0.00 H new ATOM 0 HB2 HIS A 897 -0.021 -1.544 -2.035 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.636 -3.044 -1.412 1.00 0.00 H new ATOM 0 HD2 HIS A 897 -0.758 -5.412 -2.576 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -1.671 -3.287 -6.132 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -1.534 -5.591 -5.057 1.00 0.00 H new ATOM 172 N ARG A 898 0.390 -2.562 1.041 1.00 0.00 N ATOM 173 CA ARG A 898 1.058 -2.102 2.253 1.00 0.00 C ATOM 174 C ARG A 898 1.450 -0.633 2.134 1.00 0.00 C ATOM 175 O ARG A 898 1.411 -0.055 1.047 1.00 0.00 O ATOM 176 CB ARG A 898 2.300 -2.952 2.529 1.00 0.00 C ATOM 177 CG ARG A 898 2.044 -4.448 2.454 1.00 0.00 C ATOM 178 CD ARG A 898 0.932 -4.871 3.402 1.00 0.00 C ATOM 179 NE ARG A 898 1.270 -4.603 4.797 1.00 0.00 N ATOM 180 CZ ARG A 898 0.366 -4.494 5.764 1.00 0.00 C ATOM 181 NH1 ARG A 898 -0.924 -4.629 5.489 1.00 0.00 N ATOM 182 NH2 ARG A 898 0.752 -4.249 7.010 1.00 0.00 N ATOM 0 H ARG A 898 0.853 -3.341 0.574 1.00 0.00 H new ATOM 0 HA ARG A 898 0.361 -2.207 3.085 1.00 0.00 H new ATOM 0 HB2 ARG A 898 3.077 -2.689 1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.685 -2.707 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 898 1.777 -4.722 1.433 1.00 0.00 H new ATOM 0 HG3 ARG A 898 2.959 -4.988 2.700 1.00 0.00 H new ATOM 0 HD2 ARG A 898 0.015 -4.342 3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 898 0.733 -5.935 3.275 1.00 0.00 H new ATOM 0 HE ARG A 898 2.254 -4.494 5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 898 -1.225 -4.817 4.533 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -1.616 -4.545 6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 898 1.743 -4.144 7.225 1.00 0.00 H new ATOM 0 HH22 ARG A 898 0.057 -4.165 7.752 1.00 0.00 H new ATOM 196 N PHE A 899 1.828 -0.033 3.258 1.00 0.00 N ATOM 197 CA PHE A 899 2.225 1.370 3.281 1.00 0.00 C ATOM 198 C PHE A 899 3.744 1.503 3.352 1.00 0.00 C ATOM 199 O PHE A 899 4.425 0.762 4.061 1.00 0.00 O ATOM 200 CB PHE A 899 1.582 2.085 4.470 1.00 0.00 C ATOM 201 CG PHE A 899 1.742 3.578 4.430 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.977 4.163 4.661 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.657 4.397 4.161 1.00 0.00 C ATOM 204 CE1 PHE A 899 3.127 5.536 4.624 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.801 5.771 4.122 1.00 0.00 C ATOM 206 CZ PHE A 899 2.037 6.341 4.355 1.00 0.00 C ATOM 0 H PHE A 899 1.868 -0.497 4.165 1.00 0.00 H new ATOM 0 HA PHE A 899 1.880 1.835 2.358 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.520 1.842 4.499 1.00 0.00 H new ATOM 0 HB3 PHE A 899 2.021 1.705 5.393 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.832 3.538 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.312 3.957 3.980 1.00 0.00 H new ATOM 0 HE1 PHE A 899 4.095 5.979 4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.052 6.398 3.910 1.00 0.00 H new ATOM 0 HZ PHE A 899 2.151 7.415 4.327 1.00 0.00 H new ATOM 216 N PRO A 900 4.288 2.471 2.599 1.00 0.00 N ATOM 217 CA PRO A 900 5.731 2.726 2.560 1.00 0.00 C ATOM 218 C PRO A 900 6.252 3.313 3.866 1.00 0.00 C ATOM 219 O PRO A 900 6.208 4.526 4.076 1.00 0.00 O ATOM 220 CB PRO A 900 5.881 3.737 1.421 1.00 0.00 C ATOM 221 CG PRO A 900 4.561 4.423 1.346 1.00 0.00 C ATOM 222 CD PRO A 900 3.536 3.392 1.730 1.00 0.00 C ATOM 0 HA PRO A 900 6.303 1.810 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.684 4.445 1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 900 6.123 3.241 0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.527 5.278 2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.375 4.803 0.341 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.692 3.840 2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 900 3.133 2.881 0.856 1.00 0.00 H new ATOM 230 N THR A 901 6.747 2.446 4.745 1.00 0.00 N ATOM 231 CA THR A 901 7.276 2.880 6.032 1.00 0.00 C ATOM 232 C THR A 901 7.945 4.245 5.919 1.00 0.00 C ATOM 233 O THR A 901 7.913 5.042 6.856 1.00 0.00 O ATOM 234 CB THR A 901 8.293 1.867 6.591 1.00 0.00 C ATOM 235 OG1 THR A 901 9.403 1.741 5.695 1.00 0.00 O ATOM 236 CG2 THR A 901 7.644 0.506 6.796 1.00 0.00 C ATOM 0 H THR A 901 6.792 1.439 4.588 1.00 0.00 H new ATOM 0 HA THR A 901 6.430 2.949 6.715 1.00 0.00 H new ATOM 0 HB THR A 901 8.645 2.234 7.555 1.00 0.00 H new ATOM 0 HG1 THR A 901 9.301 0.926 5.160 1.00 0.00 H new ATOM 0 HG21 THR A 901 8.381 -0.193 7.191 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.818 0.599 7.501 1.00 0.00 H new ATOM 0 HG23 THR A 901 7.267 0.135 5.843 1.00 0.00 H new ATOM 244 N GLY A 902 8.551 4.509 4.766 1.00 0.00 N ATOM 245 CA GLY A 902 9.219 5.779 4.552 1.00 0.00 C ATOM 246 C GLY A 902 10.365 5.674 3.565 1.00 0.00 C ATOM 247 O GLY A 902 10.897 6.687 3.110 1.00 0.00 O ATOM 0 H GLY A 902 8.591 3.865 3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.496 6.509 4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.597 6.152 5.504 1.00 0.00 H new ATOM 251 N TYR A 903 10.746 4.445 3.233 1.00 0.00 N ATOM 252 CA TYR A 903 11.838 4.211 2.296 1.00 0.00 C ATOM 253 C TYR A 903 11.332 4.214 0.857 1.00 0.00 C ATOM 254 O TYR A 903 10.148 3.990 0.603 1.00 0.00 O ATOM 255 CB TYR A 903 12.525 2.880 2.604 1.00 0.00 C ATOM 256 CG TYR A 903 13.273 2.874 3.918 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.596 2.991 5.126 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.657 2.750 3.952 1.00 0.00 C ATOM 259 CE1 TYR A 903 13.275 2.986 6.329 1.00 0.00 C ATOM 260 CE2 TYR A 903 15.344 2.743 5.151 1.00 0.00 C ATOM 261 CZ TYR A 903 14.649 2.862 6.336 1.00 0.00 C ATOM 262 OH TYR A 903 15.329 2.856 7.532 1.00 0.00 O ATOM 0 H TYR A 903 10.315 3.596 3.599 1.00 0.00 H new ATOM 0 HA TYR A 903 12.560 5.020 2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.775 2.089 2.619 1.00 0.00 H new ATOM 0 HB3 TYR A 903 13.221 2.645 1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.520 3.088 5.124 1.00 0.00 H new ATOM 0 HD2 TYR A 903 15.205 2.658 3.026 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.733 3.079 7.259 1.00 0.00 H new ATOM 0 HE2 TYR A 903 16.419 2.645 5.160 1.00 0.00 H new ATOM 0 HH TYR A 903 16.289 2.760 7.362 1.00 0.00 H new ATOM 272 N PHE A 904 12.238 4.469 -0.081 1.00 0.00 N ATOM 273 CA PHE A 904 11.885 4.502 -1.496 1.00 0.00 C ATOM 274 C PHE A 904 12.769 3.553 -2.299 1.00 0.00 C ATOM 275 O PHE A 904 13.446 3.965 -3.241 1.00 0.00 O ATOM 276 CB PHE A 904 12.016 5.925 -2.043 1.00 0.00 C ATOM 277 CG PHE A 904 11.804 6.019 -3.527 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.697 5.433 -4.120 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.711 6.692 -4.329 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.498 5.518 -5.485 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.517 6.780 -5.694 1.00 0.00 C ATOM 282 CZ PHE A 904 11.410 6.191 -6.273 1.00 0.00 C ATOM 0 H PHE A 904 13.222 4.656 0.113 1.00 0.00 H new ATOM 0 HA PHE A 904 10.849 4.176 -1.594 1.00 0.00 H new ATOM 0 HB2 PHE A 904 11.293 6.567 -1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 904 13.007 6.309 -1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.981 4.904 -3.508 1.00 0.00 H new ATOM 0 HD2 PHE A 904 13.579 7.153 -3.882 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.630 5.059 -5.935 1.00 0.00 H new ATOM 0 HE2 PHE A 904 13.231 7.309 -6.308 1.00 0.00 H new ATOM 0 HZ PHE A 904 11.258 6.257 -7.340 1.00 0.00 H new ATOM 292 N SER A 905 12.757 2.279 -1.919 1.00 0.00 N ATOM 293 CA SER A 905 13.560 1.271 -2.600 1.00 0.00 C ATOM 294 C SER A 905 12.917 -0.108 -2.481 1.00 0.00 C ATOM 295 O SER A 905 12.019 -0.317 -1.665 1.00 0.00 O ATOM 296 CB SER A 905 14.975 1.238 -2.020 1.00 0.00 C ATOM 297 OG SER A 905 15.792 2.234 -2.611 1.00 0.00 O ATOM 0 H SER A 905 12.200 1.921 -1.143 1.00 0.00 H new ATOM 0 HA SER A 905 13.614 1.538 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.933 1.391 -0.942 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.417 0.255 -2.186 1.00 0.00 H new ATOM 0 HG SER A 905 15.227 2.950 -2.970 1.00 0.00 H new ATOM 303 N ILE A 906 13.385 -1.045 -3.299 1.00 0.00 N ATOM 304 CA ILE A 906 12.857 -2.403 -3.285 1.00 0.00 C ATOM 305 C ILE A 906 13.657 -3.294 -2.340 1.00 0.00 C ATOM 306 O ILE A 906 14.838 -3.051 -2.091 1.00 0.00 O ATOM 307 CB ILE A 906 12.869 -3.027 -4.693 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.751 -2.429 -5.549 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.725 -4.539 -4.604 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.373 -2.932 -5.181 1.00 0.00 C ATOM 0 H ILE A 906 14.129 -0.888 -3.979 1.00 0.00 H new ATOM 0 HA ILE A 906 11.827 -2.337 -2.935 1.00 0.00 H new ATOM 0 HB ILE A 906 13.824 -2.800 -5.167 1.00 0.00 H new ATOM 0 HG12 ILE A 906 11.771 -1.344 -5.451 1.00 0.00 H new ATOM 0 HG13 ILE A 906 11.945 -2.658 -6.597 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.735 -4.965 -5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.553 -4.950 -4.027 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.783 -4.787 -4.114 1.00 0.00 H new ATOM 0 HD11 ILE A 906 9.631 -2.466 -5.829 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.335 -4.014 -5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.159 -2.679 -4.143 1.00 0.00 H new ATOM 322 N CYS A 907 13.005 -4.327 -1.816 1.00 0.00 N ATOM 323 CA CYS A 907 13.654 -5.256 -0.899 1.00 0.00 C ATOM 324 C CYS A 907 14.394 -6.349 -1.665 1.00 0.00 C ATOM 325 O CYS A 907 13.828 -6.994 -2.548 1.00 0.00 O ATOM 326 CB CYS A 907 12.622 -5.884 0.039 1.00 0.00 C ATOM 327 SG CYS A 907 13.348 -6.835 1.413 1.00 0.00 S ATOM 0 H CYS A 907 12.027 -4.542 -2.011 1.00 0.00 H new ATOM 0 HA CYS A 907 14.379 -4.697 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.993 -5.095 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 907 11.972 -6.541 -0.540 1.00 0.00 H new ATOM 0 HG CYS A 907 12.648 -6.642 2.491 1.00 0.00 H new ATOM 332 N ASP A 908 15.661 -6.552 -1.321 1.00 0.00 N ATOM 333 CA ASP A 908 16.478 -7.567 -1.975 1.00 0.00 C ATOM 334 C ASP A 908 16.040 -8.968 -1.557 1.00 0.00 C ATOM 335 O ASP A 908 16.224 -9.933 -2.299 1.00 0.00 O ATOM 336 CB ASP A 908 17.955 -7.359 -1.637 1.00 0.00 C ATOM 337 CG ASP A 908 18.646 -6.428 -2.614 1.00 0.00 C ATOM 338 OD1 ASP A 908 19.001 -6.885 -3.720 1.00 0.00 O ATOM 339 OD2 ASP A 908 18.830 -5.241 -2.272 1.00 0.00 O ATOM 0 H ASP A 908 16.145 -6.027 -0.593 1.00 0.00 H new ATOM 0 HA ASP A 908 16.343 -7.469 -3.052 1.00 0.00 H new ATOM 0 HB2 ASP A 908 18.041 -6.952 -0.629 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.464 -8.323 -1.636 1.00 0.00 H new ATOM 344 N ARG A 909 15.462 -9.071 -0.365 1.00 0.00 N ATOM 345 CA ARG A 909 15.001 -10.354 0.152 1.00 0.00 C ATOM 346 C ARG A 909 13.741 -10.813 -0.577 1.00 0.00 C ATOM 347 O ARG A 909 13.561 -12.003 -0.836 1.00 0.00 O ATOM 348 CB ARG A 909 14.726 -10.253 1.654 1.00 0.00 C ATOM 349 CG ARG A 909 15.846 -9.586 2.435 1.00 0.00 C ATOM 350 CD ARG A 909 17.108 -10.435 2.434 1.00 0.00 C ATOM 351 NE ARG A 909 18.312 -9.625 2.599 1.00 0.00 N ATOM 352 CZ ARG A 909 19.520 -10.138 2.804 1.00 0.00 C ATOM 353 NH1 ARG A 909 19.684 -11.453 2.868 1.00 0.00 N ATOM 354 NH2 ARG A 909 20.568 -9.336 2.945 1.00 0.00 N ATOM 0 H ARG A 909 15.302 -8.282 0.261 1.00 0.00 H new ATOM 0 HA ARG A 909 15.787 -11.090 -0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 909 13.803 -9.694 1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.563 -11.254 2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.062 -8.610 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.523 -9.414 3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.052 -11.169 3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.170 -10.991 1.498 1.00 0.00 H new ATOM 0 HE ARG A 909 18.220 -8.610 2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 909 18.881 -12.073 2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 909 20.613 -11.844 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.446 -8.324 2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 909 21.495 -9.731 3.102 1.00 0.00 H new ATOM 368 N TYR A 910 12.874 -9.861 -0.904 1.00 0.00 N ATOM 369 CA TYR A 910 11.630 -10.168 -1.601 1.00 0.00 C ATOM 370 C TYR A 910 11.879 -10.390 -3.089 1.00 0.00 C ATOM 371 O TYR A 910 11.319 -11.303 -3.695 1.00 0.00 O ATOM 372 CB TYR A 910 10.619 -9.037 -1.404 1.00 0.00 C ATOM 373 CG TYR A 910 9.319 -9.252 -2.146 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.330 -10.078 -1.629 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.081 -8.628 -3.365 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.141 -10.278 -2.304 1.00 0.00 C ATOM 377 CE2 TYR A 910 7.895 -8.820 -4.046 1.00 0.00 C ATOM 378 CZ TYR A 910 6.928 -9.646 -3.512 1.00 0.00 C ATOM 379 OH TYR A 910 5.745 -9.841 -4.188 1.00 0.00 O ATOM 0 H TYR A 910 13.009 -8.871 -0.698 1.00 0.00 H new ATOM 0 HA TYR A 910 11.224 -11.087 -1.179 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.407 -8.931 -0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.066 -8.099 -1.735 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.493 -10.573 -0.683 1.00 0.00 H new ATOM 0 HD2 TYR A 910 9.837 -7.982 -3.787 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.383 -10.925 -1.889 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.726 -8.326 -4.991 1.00 0.00 H new ATOM 0 HH TYR A 910 5.755 -9.324 -5.020 1.00 0.00 H new ATOM 389 N MET A 911 12.725 -9.547 -3.673 1.00 0.00 N ATOM 390 CA MET A 911 13.051 -9.650 -5.090 1.00 0.00 C ATOM 391 C MET A 911 13.790 -10.952 -5.384 1.00 0.00 C ATOM 392 O MET A 911 13.468 -11.657 -6.340 1.00 0.00 O ATOM 393 CB MET A 911 13.902 -8.457 -5.529 1.00 0.00 C ATOM 394 CG MET A 911 13.083 -7.279 -6.032 1.00 0.00 C ATOM 395 SD MET A 911 12.227 -7.638 -7.578 1.00 0.00 S ATOM 396 CE MET A 911 10.520 -7.583 -7.040 1.00 0.00 C ATOM 0 H MET A 911 13.197 -8.785 -3.186 1.00 0.00 H new ATOM 0 HA MET A 911 12.117 -9.647 -5.653 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.516 -8.130 -4.689 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.584 -8.778 -6.317 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.352 -6.999 -5.273 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.739 -6.420 -6.175 1.00 0.00 H new ATOM 0 HE1 MET A 911 9.874 -7.394 -7.898 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.251 -8.537 -6.586 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.395 -6.785 -6.309 1.00 0.00 H new ATOM 406 N ASN A 912 14.783 -11.264 -4.557 1.00 0.00 N ATOM 407 CA ASN A 912 15.568 -12.480 -4.729 1.00 0.00 C ATOM 408 C ASN A 912 14.660 -13.697 -4.880 1.00 0.00 C ATOM 409 O ASN A 912 14.895 -14.559 -5.726 1.00 0.00 O ATOM 410 CB ASN A 912 16.509 -12.677 -3.540 1.00 0.00 C ATOM 411 CG ASN A 912 17.855 -12.011 -3.751 1.00 0.00 C ATOM 412 OD1 ASN A 912 18.903 -12.639 -3.594 1.00 0.00 O ATOM 413 ND2 ASN A 912 17.833 -10.733 -4.109 1.00 0.00 N ATOM 0 H ASN A 912 15.063 -10.691 -3.761 1.00 0.00 H new ATOM 0 HA ASN A 912 16.160 -12.375 -5.638 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.044 -12.273 -2.641 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.657 -13.743 -3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 912 18.708 -10.232 -4.265 1.00 0.00 H new ATOM 0 HD22 ASN A 912 16.941 -10.252 -4.228 1.00 0.00 H new ATOM 420 N GLY A 913 13.620 -13.759 -4.054 1.00 0.00 N ATOM 421 CA GLY A 913 12.692 -14.873 -4.112 1.00 0.00 C ATOM 422 C GLY A 913 11.839 -14.983 -2.864 1.00 0.00 C ATOM 423 O GLY A 913 10.614 -15.082 -2.945 1.00 0.00 O ATOM 0 H GLY A 913 13.404 -13.058 -3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.045 -14.758 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.250 -15.799 -4.250 1.00 0.00 H new ATOM 427 N THR A 914 12.487 -14.968 -1.702 1.00 0.00 N ATOM 428 CA THR A 914 11.781 -15.069 -0.432 1.00 0.00 C ATOM 429 C THR A 914 12.359 -14.104 0.597 1.00 0.00 C ATOM 430 O THR A 914 13.573 -14.038 0.788 1.00 0.00 O ATOM 431 CB THR A 914 11.842 -16.501 0.133 1.00 0.00 C ATOM 432 OG1 THR A 914 11.034 -16.598 1.311 1.00 0.00 O ATOM 433 CG2 THR A 914 13.275 -16.892 0.461 1.00 0.00 C ATOM 0 H THR A 914 13.500 -14.887 -1.616 1.00 0.00 H new ATOM 0 HA THR A 914 10.741 -14.808 -0.627 1.00 0.00 H new ATOM 0 HB THR A 914 11.460 -17.184 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.077 -17.512 1.663 1.00 0.00 H new ATOM 0 HG21 THR A 914 13.293 -17.907 0.858 1.00 0.00 H new ATOM 0 HG22 THR A 914 13.881 -16.846 -0.444 1.00 0.00 H new ATOM 0 HG23 THR A 914 13.679 -16.204 1.204 1.00 0.00 H new ATOM 441 N CYS A 915 11.481 -13.357 1.259 1.00 0.00 N ATOM 442 CA CYS A 915 11.904 -12.395 2.270 1.00 0.00 C ATOM 443 C CYS A 915 11.359 -12.774 3.643 1.00 0.00 C ATOM 444 O CYS A 915 10.228 -13.241 3.783 1.00 0.00 O ATOM 445 CB CYS A 915 11.434 -10.988 1.893 1.00 0.00 C ATOM 446 SG CYS A 915 11.429 -9.809 3.281 1.00 0.00 S ATOM 0 H CYS A 915 10.472 -13.400 1.113 1.00 0.00 H new ATOM 0 HA CYS A 915 12.993 -12.408 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.078 -10.601 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.427 -11.051 1.480 1.00 0.00 H new ATOM 0 HG CYS A 915 11.837 -8.647 2.865 1.00 0.00 H new ATOM 451 N PRO A 916 12.181 -12.569 4.683 1.00 0.00 N ATOM 452 CA PRO A 916 11.803 -12.882 6.065 1.00 0.00 C ATOM 453 C PRO A 916 10.731 -11.938 6.600 1.00 0.00 C ATOM 454 O PRO A 916 9.802 -12.365 7.284 1.00 0.00 O ATOM 455 CB PRO A 916 13.110 -12.701 6.840 1.00 0.00 C ATOM 456 CG PRO A 916 13.905 -11.740 6.024 1.00 0.00 C ATOM 457 CD PRO A 916 13.542 -12.016 4.590 1.00 0.00 C ATOM 0 HA PRO A 916 11.374 -13.880 6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 916 12.926 -12.312 7.841 1.00 0.00 H new ATOM 0 HB3 PRO A 916 13.635 -13.649 6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.671 -10.711 6.295 1.00 0.00 H new ATOM 0 HG3 PRO A 916 14.973 -11.878 6.190 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.566 -11.108 3.987 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.232 -12.723 4.130 1.00 0.00 H new ATOM 465 N GLU A 917 10.868 -10.655 6.283 1.00 0.00 N ATOM 466 CA GLU A 917 9.910 -9.652 6.734 1.00 0.00 C ATOM 467 C GLU A 917 8.510 -9.962 6.212 1.00 0.00 C ATOM 468 O GLU A 917 7.618 -10.327 6.975 1.00 0.00 O ATOM 469 CB GLU A 917 10.341 -8.258 6.271 1.00 0.00 C ATOM 470 CG GLU A 917 11.768 -7.904 6.655 1.00 0.00 C ATOM 471 CD GLU A 917 11.903 -7.534 8.120 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.226 -8.168 8.956 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.684 -6.611 8.430 1.00 0.00 O ATOM 0 H GLU A 917 11.632 -10.286 5.717 1.00 0.00 H new ATOM 0 HA GLU A 917 9.886 -9.675 7.824 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.239 -8.196 5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.664 -7.517 6.697 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.420 -8.750 6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 917 12.110 -7.071 6.041 1.00 0.00 H new ATOM 480 N GLY A 918 8.327 -9.814 4.903 1.00 0.00 N ATOM 481 CA GLY A 918 7.034 -10.081 4.300 1.00 0.00 C ATOM 482 C GLY A 918 6.225 -8.819 4.079 1.00 0.00 C ATOM 483 O GLY A 918 6.619 -7.949 3.303 1.00 0.00 O ATOM 0 H GLY A 918 9.051 -9.514 4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.179 -10.587 3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.472 -10.762 4.940 1.00 0.00 H new ATOM 487 N ASN A 919 5.088 -8.719 4.760 1.00 0.00 N ATOM 488 CA ASN A 919 4.220 -7.554 4.632 1.00 0.00 C ATOM 489 C ASN A 919 4.675 -6.432 5.560 1.00 0.00 C ATOM 490 O ASN A 919 4.511 -5.252 5.250 1.00 0.00 O ATOM 491 CB ASN A 919 2.772 -7.935 4.946 1.00 0.00 C ATOM 492 CG ASN A 919 2.530 -8.113 6.433 1.00 0.00 C ATOM 493 OD1 ASN A 919 2.473 -7.140 7.185 1.00 0.00 O ATOM 494 ND2 ASN A 919 2.387 -9.361 6.863 1.00 0.00 N ATOM 0 H ASN A 919 4.746 -9.431 5.406 1.00 0.00 H new ATOM 0 HA ASN A 919 4.281 -7.198 3.604 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.105 -7.163 4.562 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.522 -8.860 4.427 1.00 0.00 H new ATOM 0 HD21 ASN A 919 2.222 -9.544 7.853 1.00 0.00 H new ATOM 0 HD22 ASN A 919 2.442 -10.137 6.203 1.00 0.00 H new ATOM 501 N SER A 920 5.249 -6.808 6.698 1.00 0.00 N ATOM 502 CA SER A 920 5.726 -5.834 7.673 1.00 0.00 C ATOM 503 C SER A 920 7.162 -5.420 7.369 1.00 0.00 C ATOM 504 O SER A 920 7.925 -5.074 8.272 1.00 0.00 O ATOM 505 CB SER A 920 5.637 -6.411 9.087 1.00 0.00 C ATOM 506 OG SER A 920 4.297 -6.717 9.430 1.00 0.00 O ATOM 0 H SER A 920 5.395 -7.781 6.968 1.00 0.00 H new ATOM 0 HA SER A 920 5.091 -4.951 7.609 1.00 0.00 H new ATOM 0 HB2 SER A 920 6.248 -7.311 9.155 1.00 0.00 H new ATOM 0 HB3 SER A 920 6.044 -5.695 9.801 1.00 0.00 H new ATOM 0 HG SER A 920 3.766 -6.822 8.613 1.00 0.00 H new ATOM 512 N CYS A 921 7.524 -5.457 6.091 1.00 0.00 N ATOM 513 CA CYS A 921 8.869 -5.087 5.665 1.00 0.00 C ATOM 514 C CYS A 921 8.991 -3.574 5.507 1.00 0.00 C ATOM 515 O CYS A 921 7.997 -2.877 5.304 1.00 0.00 O ATOM 516 CB CYS A 921 9.217 -5.779 4.346 1.00 0.00 C ATOM 517 SG CYS A 921 11.005 -5.896 4.018 1.00 0.00 S ATOM 0 H CYS A 921 6.904 -5.740 5.332 1.00 0.00 H new ATOM 0 HA CYS A 921 9.570 -5.412 6.434 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.793 -6.783 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.743 -5.237 3.528 1.00 0.00 H new ATOM 0 HG CYS A 921 11.281 -5.294 2.899 1.00 0.00 H new ATOM 522 N LYS A 922 10.218 -3.073 5.601 1.00 0.00 N ATOM 523 CA LYS A 922 10.474 -1.643 5.467 1.00 0.00 C ATOM 524 C LYS A 922 10.737 -1.272 4.011 1.00 0.00 C ATOM 525 O LYS A 922 10.553 -0.122 3.611 1.00 0.00 O ATOM 526 CB LYS A 922 11.668 -1.234 6.333 1.00 0.00 C ATOM 527 CG LYS A 922 12.999 -1.755 5.818 1.00 0.00 C ATOM 528 CD LYS A 922 13.652 -0.769 4.864 1.00 0.00 C ATOM 529 CE LYS A 922 15.169 -0.859 4.922 1.00 0.00 C ATOM 530 NZ LYS A 922 15.704 -0.373 6.224 1.00 0.00 N ATOM 0 H LYS A 922 11.052 -3.636 5.770 1.00 0.00 H new ATOM 0 HA LYS A 922 9.587 -1.107 5.806 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.710 -0.146 6.389 1.00 0.00 H new ATOM 0 HB3 LYS A 922 11.512 -1.600 7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 922 13.666 -1.946 6.659 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.846 -2.707 5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.313 -0.966 3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.337 0.244 5.114 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.478 -1.893 4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 922 15.599 -0.272 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 16.744 -0.371 6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 15.361 0.593 6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 15.382 -1.001 6.988 1.00 0.00 H new ATOM 544 N PHE A 923 11.167 -2.252 3.224 1.00 0.00 N ATOM 545 CA PHE A 923 11.454 -2.028 1.812 1.00 0.00 C ATOM 546 C PHE A 923 10.237 -2.350 0.951 1.00 0.00 C ATOM 547 O PHE A 923 9.276 -2.961 1.419 1.00 0.00 O ATOM 548 CB PHE A 923 12.645 -2.881 1.370 1.00 0.00 C ATOM 549 CG PHE A 923 13.975 -2.229 1.618 1.00 0.00 C ATOM 550 CD1 PHE A 923 14.190 -0.907 1.262 1.00 0.00 C ATOM 551 CD2 PHE A 923 15.010 -2.937 2.206 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.413 -0.303 1.489 1.00 0.00 C ATOM 553 CE2 PHE A 923 16.235 -2.339 2.436 1.00 0.00 C ATOM 554 CZ PHE A 923 16.437 -1.021 2.076 1.00 0.00 C ATOM 0 H PHE A 923 11.324 -3.209 3.540 1.00 0.00 H new ATOM 0 HA PHE A 923 11.701 -0.975 1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.613 -3.835 1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.550 -3.100 0.307 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.393 -0.342 0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.858 -3.968 2.488 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.567 0.728 1.208 1.00 0.00 H new ATOM 0 HE2 PHE A 923 17.033 -2.902 2.897 1.00 0.00 H new ATOM 0 HZ PHE A 923 17.394 -0.552 2.253 1.00 0.00 H new ATOM 564 N ALA A 924 10.284 -1.934 -0.311 1.00 0.00 N ATOM 565 CA ALA A 924 9.187 -2.178 -1.238 1.00 0.00 C ATOM 566 C ALA A 924 9.225 -3.607 -1.769 1.00 0.00 C ATOM 567 O ALA A 924 10.291 -4.129 -2.100 1.00 0.00 O ATOM 568 CB ALA A 924 9.236 -1.184 -2.388 1.00 0.00 C ATOM 0 H ALA A 924 11.071 -1.426 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 924 8.250 -2.044 -0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.410 -1.379 -3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 924 9.152 -0.170 -1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 924 10.181 -1.290 -2.920 1.00 0.00 H new ATOM 574 N HIS A 925 8.057 -4.236 -1.849 1.00 0.00 N ATOM 575 CA HIS A 925 7.957 -5.605 -2.341 1.00 0.00 C ATOM 576 C HIS A 925 7.298 -5.642 -3.717 1.00 0.00 C ATOM 577 O HIS A 925 6.076 -5.729 -3.828 1.00 0.00 O ATOM 578 CB HIS A 925 7.162 -6.466 -1.359 1.00 0.00 C ATOM 579 CG HIS A 925 7.983 -6.992 -0.222 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.634 -8.110 0.505 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.146 -6.547 0.311 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.544 -8.329 1.437 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.473 -7.395 1.340 1.00 0.00 N ATOM 0 H HIS A 925 7.166 -3.819 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 925 8.966 -6.007 -2.430 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.337 -5.877 -0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.723 -7.305 -1.898 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.711 -5.685 -0.013 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.531 -9.135 2.156 1.00 0.00 H new ATOM 0 HE2 HIS A 925 10.299 -7.317 1.933 1.00 0.00 H new ATOM 591 N GLY A 926 8.117 -5.574 -4.762 1.00 0.00 N ATOM 592 CA GLY A 926 7.596 -5.600 -6.116 1.00 0.00 C ATOM 593 C GLY A 926 7.560 -4.224 -6.750 1.00 0.00 C ATOM 594 O GLY A 926 7.013 -3.283 -6.176 1.00 0.00 O ATOM 0 H GLY A 926 9.132 -5.501 -4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.211 -6.262 -6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.590 -6.019 -6.107 1.00 0.00 H new ATOM 598 N ASN A 927 8.145 -4.106 -7.937 1.00 0.00 N ATOM 599 CA ASN A 927 8.180 -2.833 -8.649 1.00 0.00 C ATOM 600 C ASN A 927 6.815 -2.151 -8.611 1.00 0.00 C ATOM 601 O ASN A 927 6.718 -0.947 -8.380 1.00 0.00 O ATOM 602 CB ASN A 927 8.615 -3.048 -10.100 1.00 0.00 C ATOM 603 CG ASN A 927 9.860 -3.907 -10.209 1.00 0.00 C ATOM 604 OD1 ASN A 927 10.969 -3.450 -9.932 1.00 0.00 O ATOM 605 ND2 ASN A 927 9.681 -5.158 -10.615 1.00 0.00 N ATOM 0 H ASN A 927 8.601 -4.876 -8.427 1.00 0.00 H new ATOM 0 HA ASN A 927 8.904 -2.187 -8.152 1.00 0.00 H new ATOM 0 HB2 ASN A 927 7.803 -3.518 -10.654 1.00 0.00 H new ATOM 0 HB3 ASN A 927 8.802 -2.081 -10.568 1.00 0.00 H new ATOM 0 HD21 ASN A 927 10.481 -5.783 -10.708 1.00 0.00 H new ATOM 0 HD22 ASN A 927 8.743 -5.494 -10.834 1.00 0.00 H new ATOM 612 N ALA A 928 5.764 -2.931 -8.839 1.00 0.00 N ATOM 613 CA ALA A 928 4.405 -2.404 -8.828 1.00 0.00 C ATOM 614 C ALA A 928 4.062 -1.798 -7.471 1.00 0.00 C ATOM 615 O ALA A 928 3.559 -0.678 -7.391 1.00 0.00 O ATOM 616 CB ALA A 928 3.411 -3.499 -9.186 1.00 0.00 C ATOM 0 H ALA A 928 5.827 -3.930 -9.034 1.00 0.00 H new ATOM 0 HA ALA A 928 4.342 -1.613 -9.576 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.400 -3.091 -9.174 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.635 -3.883 -10.181 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.484 -4.309 -8.460 1.00 0.00 H new ATOM 622 N GLU A 929 4.337 -2.547 -6.407 1.00 0.00 N ATOM 623 CA GLU A 929 4.055 -2.083 -5.054 1.00 0.00 C ATOM 624 C GLU A 929 4.709 -0.728 -4.797 1.00 0.00 C ATOM 625 O GLU A 929 4.105 0.162 -4.196 1.00 0.00 O ATOM 626 CB GLU A 929 4.551 -3.103 -4.028 1.00 0.00 C ATOM 627 CG GLU A 929 3.752 -3.103 -2.735 1.00 0.00 C ATOM 628 CD GLU A 929 2.580 -4.063 -2.772 1.00 0.00 C ATOM 629 OE1 GLU A 929 1.942 -4.178 -3.840 1.00 0.00 O ATOM 630 OE2 GLU A 929 2.300 -4.699 -1.735 1.00 0.00 O ATOM 0 H GLU A 929 4.754 -3.476 -6.456 1.00 0.00 H new ATOM 0 HA GLU A 929 2.975 -1.972 -4.953 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.512 -4.099 -4.470 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.597 -2.897 -3.799 1.00 0.00 H new ATOM 0 HG2 GLU A 929 4.409 -3.370 -1.907 1.00 0.00 H new ATOM 0 HG3 GLU A 929 3.385 -2.095 -2.539 1.00 0.00 H new ATOM 637 N LEU A 930 5.947 -0.578 -5.255 1.00 0.00 N ATOM 638 CA LEU A 930 6.684 0.667 -5.074 1.00 0.00 C ATOM 639 C LEU A 930 5.918 1.845 -5.668 1.00 0.00 C ATOM 640 O LEU A 930 5.664 2.840 -4.989 1.00 0.00 O ATOM 641 CB LEU A 930 8.066 0.564 -5.723 1.00 0.00 C ATOM 642 CG LEU A 930 8.938 1.817 -5.647 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.575 1.942 -4.271 1.00 0.00 C ATOM 644 CD2 LEU A 930 10.007 1.790 -6.730 1.00 0.00 C ATOM 0 H LEU A 930 6.461 -1.303 -5.755 1.00 0.00 H new ATOM 0 HA LEU A 930 6.803 0.837 -4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.605 -0.259 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.934 0.301 -6.772 1.00 0.00 H new ATOM 0 HG LEU A 930 8.303 2.688 -5.812 1.00 0.00 H new ATOM 0 HD11 LEU A 930 10.192 2.840 -4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.794 2.008 -3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 930 10.196 1.067 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.618 2.690 -6.660 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.638 0.911 -6.596 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.531 1.749 -7.710 1.00 0.00 H new ATOM 656 N HIS A 931 5.549 1.724 -6.940 1.00 0.00 N ATOM 657 CA HIS A 931 4.809 2.777 -7.625 1.00 0.00 C ATOM 658 C HIS A 931 3.748 3.379 -6.709 1.00 0.00 C ATOM 659 O HIS A 931 3.689 4.595 -6.528 1.00 0.00 O ATOM 660 CB HIS A 931 4.153 2.227 -8.892 1.00 0.00 C ATOM 661 CG HIS A 931 5.093 1.460 -9.769 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.668 0.563 -10.726 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.446 1.462 -9.831 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.718 0.045 -11.338 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.809 0.574 -10.814 1.00 0.00 N ATOM 0 H HIS A 931 5.751 0.907 -7.516 1.00 0.00 H new ATOM 0 HA HIS A 931 5.513 3.562 -7.901 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.323 1.580 -8.610 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.732 3.055 -9.462 1.00 0.00 H new ATOM 0 HD2 HIS A 931 7.115 2.052 -9.221 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.689 -0.687 -12.132 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.766 0.358 -11.094 1.00 0.00 H new ATOM 673 N GLU A 932 2.912 2.520 -6.133 1.00 0.00 N ATOM 674 CA GLU A 932 1.853 2.969 -5.237 1.00 0.00 C ATOM 675 C GLU A 932 2.437 3.630 -3.993 1.00 0.00 C ATOM 676 O GLU A 932 1.888 4.606 -3.479 1.00 0.00 O ATOM 677 CB GLU A 932 0.964 1.791 -4.833 1.00 0.00 C ATOM 678 CG GLU A 932 0.033 1.323 -5.939 1.00 0.00 C ATOM 679 CD GLU A 932 0.726 1.231 -7.284 1.00 0.00 C ATOM 680 OE1 GLU A 932 1.307 0.165 -7.580 1.00 0.00 O ATOM 681 OE2 GLU A 932 0.689 2.223 -8.042 1.00 0.00 O ATOM 0 H GLU A 932 2.948 1.510 -6.271 1.00 0.00 H new ATOM 0 HA GLU A 932 1.250 3.705 -5.768 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.597 0.958 -4.526 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.369 2.077 -3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -0.375 0.347 -5.677 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.810 2.010 -6.015 1.00 0.00 H new ATOM 688 N TRP A 933 3.553 3.092 -3.513 1.00 0.00 N ATOM 689 CA TRP A 933 4.212 3.630 -2.328 1.00 0.00 C ATOM 690 C TRP A 933 4.645 5.074 -2.553 1.00 0.00 C ATOM 691 O TRP A 933 4.495 5.920 -1.673 1.00 0.00 O ATOM 692 CB TRP A 933 5.423 2.772 -1.960 1.00 0.00 C ATOM 693 CG TRP A 933 5.095 1.653 -1.018 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.860 1.125 -0.772 1.00 0.00 C ATOM 695 CD2 TRP A 933 6.016 0.926 -0.197 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.957 0.114 0.154 1.00 0.00 N ATOM 697 CE2 TRP A 933 5.269 -0.028 0.521 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.398 0.987 0.000 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.860 -0.911 1.421 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.983 0.111 0.894 1.00 0.00 C ATOM 701 CH2 TRP A 933 7.215 -0.829 1.595 1.00 0.00 C ATOM 0 H TRP A 933 4.020 2.285 -3.926 1.00 0.00 H new ATOM 0 HA TRP A 933 3.498 3.610 -1.505 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.855 2.356 -2.870 1.00 0.00 H new ATOM 0 HB3 TRP A 933 6.185 3.407 -1.507 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.942 1.453 -1.237 1.00 0.00 H new ATOM 0 HE1 TRP A 933 3.178 -0.440 0.510 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.998 1.706 -0.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 5.270 -1.635 1.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 9.050 0.151 1.055 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.702 -1.501 2.286 1.00 0.00 H new ATOM 712 N GLU A 934 5.183 5.348 -3.738 1.00 0.00 N ATOM 713 CA GLU A 934 5.639 6.691 -4.077 1.00 0.00 C ATOM 714 C GLU A 934 4.530 7.714 -3.851 1.00 0.00 C ATOM 715 O GLU A 934 4.780 8.819 -3.371 1.00 0.00 O ATOM 716 CB GLU A 934 6.107 6.742 -5.533 1.00 0.00 C ATOM 717 CG GLU A 934 7.442 6.056 -5.768 1.00 0.00 C ATOM 718 CD GLU A 934 8.196 6.635 -6.949 1.00 0.00 C ATOM 719 OE1 GLU A 934 7.984 6.154 -8.082 1.00 0.00 O ATOM 720 OE2 GLU A 934 8.997 7.569 -6.740 1.00 0.00 O ATOM 0 H GLU A 934 5.313 4.658 -4.478 1.00 0.00 H new ATOM 0 HA GLU A 934 6.477 6.939 -3.425 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.352 6.275 -6.165 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.184 7.784 -5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 934 8.055 6.146 -4.871 1.00 0.00 H new ATOM 0 HG3 GLU A 934 7.275 4.992 -5.935 1.00 0.00 H new ATOM 727 N GLU A 935 3.305 7.338 -4.203 1.00 0.00 N ATOM 728 CA GLU A 935 2.158 8.224 -4.040 1.00 0.00 C ATOM 729 C GLU A 935 1.654 8.203 -2.600 1.00 0.00 C ATOM 730 O GLU A 935 1.467 9.251 -1.982 1.00 0.00 O ATOM 731 CB GLU A 935 1.031 7.817 -4.992 1.00 0.00 C ATOM 732 CG GLU A 935 1.298 8.182 -6.443 1.00 0.00 C ATOM 733 CD GLU A 935 1.153 9.668 -6.706 1.00 0.00 C ATOM 734 OE1 GLU A 935 1.459 10.464 -5.794 1.00 0.00 O ATOM 735 OE2 GLU A 935 0.733 10.035 -7.823 1.00 0.00 O ATOM 0 H GLU A 935 3.081 6.427 -4.603 1.00 0.00 H new ATOM 0 HA GLU A 935 2.478 9.238 -4.280 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.877 6.740 -4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 935 0.105 8.294 -4.671 1.00 0.00 H new ATOM 0 HG2 GLU A 935 2.305 7.865 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.608 7.634 -7.085 1.00 0.00 H new ATOM 742 N ARG A 936 1.437 7.003 -2.073 1.00 0.00 N ATOM 743 CA ARG A 936 0.954 6.845 -0.706 1.00 0.00 C ATOM 744 C ARG A 936 1.687 7.789 0.242 1.00 0.00 C ATOM 745 O ARG A 936 1.081 8.684 0.833 1.00 0.00 O ATOM 746 CB ARG A 936 1.135 5.398 -0.243 1.00 0.00 C ATOM 747 CG ARG A 936 0.053 4.457 -0.748 1.00 0.00 C ATOM 748 CD ARG A 936 0.283 3.033 -0.265 1.00 0.00 C ATOM 749 NE ARG A 936 -0.970 2.301 -0.103 1.00 0.00 N ATOM 750 CZ ARG A 936 -1.770 1.981 -1.113 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.449 2.326 -2.353 1.00 0.00 N ATOM 752 NH2 ARG A 936 -2.894 1.313 -0.885 1.00 0.00 N ATOM 0 H ARG A 936 1.588 6.126 -2.571 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.107 7.094 -0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 936 2.106 5.036 -0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 936 1.147 5.373 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.922 4.805 -0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 936 0.034 4.474 -1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.920 2.508 -0.976 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.816 3.054 0.686 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.246 2.020 0.838 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -0.586 2.838 -2.532 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.066 2.079 -3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.144 1.045 0.067 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -3.508 1.068 -1.662 1.00 0.00 H new ATOM 766 N ARG A 937 2.992 7.583 0.383 1.00 0.00 N ATOM 767 CA ARG A 937 3.806 8.415 1.261 1.00 0.00 C ATOM 768 C ARG A 937 3.623 9.894 0.933 1.00 0.00 C ATOM 769 O ARG A 937 3.464 10.723 1.829 1.00 0.00 O ATOM 770 CB ARG A 937 5.283 8.033 1.135 1.00 0.00 C ATOM 771 CG ARG A 937 6.190 8.784 2.095 1.00 0.00 C ATOM 772 CD ARG A 937 7.440 7.983 2.424 1.00 0.00 C ATOM 773 NE ARG A 937 8.291 7.793 1.252 1.00 0.00 N ATOM 774 CZ ARG A 937 9.233 8.653 0.881 1.00 0.00 C ATOM 775 NH1 ARG A 937 9.442 9.757 1.585 1.00 0.00 N ATOM 776 NH2 ARG A 937 9.967 8.410 -0.197 1.00 0.00 N ATOM 0 H ARG A 937 3.508 6.847 -0.099 1.00 0.00 H new ATOM 0 HA ARG A 937 3.479 8.245 2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 937 5.389 6.962 1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.613 8.223 0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 937 6.475 9.740 1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 937 5.646 9.005 3.013 1.00 0.00 H new ATOM 0 HD2 ARG A 937 8.005 8.495 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 937 7.153 7.011 2.825 1.00 0.00 H new ATOM 0 HE ARG A 937 8.154 6.954 0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 937 8.879 9.948 2.414 1.00 0.00 H new ATOM 0 HH12 ARG A 937 10.166 10.416 1.298 1.00 0.00 H new ATOM 0 HH21 ARG A 937 9.808 7.562 -0.742 1.00 0.00 H new ATOM 0 HH22 ARG A 937 10.690 9.071 -0.481 1.00 0.00 H new ATOM 790 N ASP A 938 3.647 10.216 -0.356 1.00 0.00 N ATOM 791 CA ASP A 938 3.483 11.594 -0.802 1.00 0.00 C ATOM 792 C ASP A 938 2.152 12.166 -0.323 1.00 0.00 C ATOM 793 O ASP A 938 2.061 13.341 0.030 1.00 0.00 O ATOM 794 CB ASP A 938 3.565 11.672 -2.327 1.00 0.00 C ATOM 795 CG ASP A 938 4.941 11.310 -2.852 1.00 0.00 C ATOM 796 OD1 ASP A 938 5.728 10.711 -2.089 1.00 0.00 O ATOM 797 OD2 ASP A 938 5.231 11.626 -4.024 1.00 0.00 O ATOM 0 H ASP A 938 3.778 9.541 -1.110 1.00 0.00 H new ATOM 0 HA ASP A 938 4.289 12.187 -0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 938 2.825 11.001 -2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 938 3.310 12.681 -2.651 1.00 0.00 H new