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 151:sc= 1.12 USER MOD Set 1.2: A 915 CYS SG : rot 141:sc= -1.96 USER MOD Set 1.3: A 921 CYS SG : rot 0:sc= -2.3! USER MOD Set 1.4: A 925 HIS : no HD1:sc= -3.7! C(o=-6.8!,f=-8.4!) USER MOD Single : A 897 HIS : no HD1:sc= -0.992 K(o=-0.99,f=-6.9!) USER MOD Single : A 901 THR OG1 : rot -98:sc= 0.127 USER MOD Single : A 903 TYR OH : rot 180:sc= 0 USER MOD Single : A 905 SER OG : rot 4:sc= 0.372 USER MOD Single : A 910 TYR OH : rot 180:sc= 0 USER MOD Single : A 911 MET CE :methyl 159:sc= -0.451 (180deg=-0.839) USER MOD Single : A 912 ASN :FLIP amide:sc= -0.376 F(o=-0.94,f=-0.38) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 919 ASN : amide:sc= 0.149 K(o=0.15,f=-3.4!) USER MOD Single : A 920 SER OG : rot 180:sc= 0 USER MOD Single : A 922 LYS NZ :NH3+ -164:sc= -0.0108 (180deg=-0.182) USER MOD Single : A 927 ASN : amide:sc= -1.97 K(o=-2,f=-3.5!) USER MOD Single : A 931 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -2.670 -1.954 -1.373 1.00 0.00 N ATOM 156 CA HIS A 897 -1.417 -2.549 -0.920 1.00 0.00 C ATOM 157 C HIS A 897 -0.952 -1.909 0.384 1.00 0.00 C ATOM 158 O HIS A 897 -1.402 -0.823 0.749 1.00 0.00 O ATOM 159 CB HIS A 897 -0.337 -2.393 -1.992 1.00 0.00 C ATOM 160 CG HIS A 897 -0.511 -3.319 -3.156 1.00 0.00 C ATOM 161 ND1 HIS A 897 -0.822 -2.880 -4.426 1.00 0.00 N ATOM 162 CD2 HIS A 897 -0.413 -4.666 -3.238 1.00 0.00 C ATOM 163 CE1 HIS A 897 -0.910 -3.919 -5.238 1.00 0.00 C ATOM 164 NE2 HIS A 897 -0.666 -5.014 -4.542 1.00 0.00 N ATOM 0 HA HIS A 897 -1.591 -3.610 -0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 897 -0.341 -1.364 -2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 897 0.639 -2.569 -1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 897 -0.179 -5.342 -2.429 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -1.142 -3.879 -6.292 1.00 0.00 H new ATOM 0 HE2 HIS A 897 -0.666 -5.964 -4.913 1.00 0.00 H new ATOM 172 N ARG A 898 -0.050 -2.590 1.083 1.00 0.00 N ATOM 173 CA ARG A 898 0.474 -2.089 2.348 1.00 0.00 C ATOM 174 C ARG A 898 0.936 -0.641 2.210 1.00 0.00 C ATOM 175 O ARG A 898 1.002 -0.102 1.105 1.00 0.00 O ATOM 176 CB ARG A 898 1.636 -2.962 2.825 1.00 0.00 C ATOM 177 CG ARG A 898 2.359 -3.682 1.699 1.00 0.00 C ATOM 178 CD ARG A 898 1.828 -5.094 1.508 1.00 0.00 C ATOM 179 NE ARG A 898 0.443 -5.223 1.954 1.00 0.00 N ATOM 180 CZ ARG A 898 -0.202 -6.382 2.026 1.00 0.00 C ATOM 181 NH1 ARG A 898 0.411 -7.507 1.683 1.00 0.00 N ATOM 182 NH2 ARG A 898 -1.461 -6.418 2.442 1.00 0.00 N ATOM 0 H ARG A 898 0.333 -3.490 0.795 1.00 0.00 H new ATOM 0 HA ARG A 898 -0.328 -2.128 3.085 1.00 0.00 H new ATOM 0 HB2 ARG A 898 2.350 -2.339 3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 898 1.258 -3.700 3.533 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.242 -3.120 0.772 1.00 0.00 H new ATOM 0 HG3 ARG A 898 3.426 -3.720 1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 898 1.897 -5.368 0.455 1.00 0.00 H new ATOM 0 HD3 ARG A 898 2.454 -5.795 2.061 1.00 0.00 H new ATOM 0 HE ARG A 898 -0.057 -4.376 2.225 1.00 0.00 H new ATOM 0 HH11 ARG A 898 1.379 -7.483 1.363 1.00 0.00 H new ATOM 0 HH12 ARG A 898 -0.086 -8.396 1.739 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -1.935 -5.555 2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 898 -1.955 -7.309 2.497 1.00 0.00 H new ATOM 196 N PHE A 899 1.254 -0.016 3.339 1.00 0.00 N ATOM 197 CA PHE A 899 1.708 1.369 3.344 1.00 0.00 C ATOM 198 C PHE A 899 3.230 1.443 3.426 1.00 0.00 C ATOM 199 O PHE A 899 3.876 0.680 4.146 1.00 0.00 O ATOM 200 CB PHE A 899 1.086 2.128 4.518 1.00 0.00 C ATOM 201 CG PHE A 899 1.321 3.610 4.467 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.596 4.129 4.629 1.00 0.00 C ATOM 203 CD2 PHE A 899 0.268 4.486 4.257 1.00 0.00 C ATOM 204 CE1 PHE A 899 2.816 5.492 4.581 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.482 5.850 4.208 1.00 0.00 C ATOM 206 CZ PHE A 899 1.758 6.354 4.372 1.00 0.00 C ATOM 0 H PHE A 899 1.205 -0.447 4.262 1.00 0.00 H new ATOM 0 HA PHE A 899 1.389 1.832 2.410 1.00 0.00 H new ATOM 0 HB2 PHE A 899 0.013 1.939 4.534 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.493 1.736 5.450 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.427 3.460 4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.732 4.098 4.130 1.00 0.00 H new ATOM 0 HE1 PHE A 899 3.815 5.883 4.707 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.347 6.522 4.042 1.00 0.00 H new ATOM 0 HZ PHE A 899 1.927 7.420 4.337 1.00 0.00 H new ATOM 216 N PRO A 900 3.818 2.382 2.671 1.00 0.00 N ATOM 217 CA PRO A 900 5.271 2.578 2.640 1.00 0.00 C ATOM 218 C PRO A 900 5.806 3.154 3.947 1.00 0.00 C ATOM 219 O PRO A 900 5.799 4.369 4.151 1.00 0.00 O ATOM 220 CB PRO A 900 5.470 3.574 1.495 1.00 0.00 C ATOM 221 CG PRO A 900 4.179 4.312 1.406 1.00 0.00 C ATOM 222 CD PRO A 900 3.111 3.325 1.789 1.00 0.00 C ATOM 0 HA PRO A 900 5.807 1.638 2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.300 4.251 1.699 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.699 3.062 0.560 1.00 0.00 H new ATOM 0 HG2 PRO A 900 4.174 5.172 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 900 4.016 4.692 0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.281 3.810 2.303 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.696 2.823 0.915 1.00 0.00 H new ATOM 230 N THR A 901 6.270 2.276 4.830 1.00 0.00 N ATOM 231 CA THR A 901 6.808 2.697 6.117 1.00 0.00 C ATOM 232 C THR A 901 7.524 4.038 6.001 1.00 0.00 C ATOM 233 O THR A 901 7.465 4.865 6.910 1.00 0.00 O ATOM 234 CB THR A 901 7.787 1.653 6.686 1.00 0.00 C ATOM 235 OG1 THR A 901 8.861 1.434 5.764 1.00 0.00 O ATOM 236 CG2 THR A 901 7.074 0.338 6.963 1.00 0.00 C ATOM 0 H THR A 901 6.284 1.268 4.677 1.00 0.00 H new ATOM 0 HA THR A 901 5.961 2.797 6.796 1.00 0.00 H new ATOM 0 HB THR A 901 8.187 2.036 7.625 1.00 0.00 H new ATOM 0 HG1 THR A 901 8.681 0.627 5.238 1.00 0.00 H new ATOM 0 HG21 THR A 901 7.785 -0.384 7.364 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.276 0.502 7.687 1.00 0.00 H new ATOM 0 HG23 THR A 901 6.649 -0.048 6.036 1.00 0.00 H new ATOM 244 N GLY A 902 8.201 4.248 4.875 1.00 0.00 N ATOM 245 CA GLY A 902 8.918 5.491 4.662 1.00 0.00 C ATOM 246 C GLY A 902 10.084 5.330 3.706 1.00 0.00 C ATOM 247 O GLY A 902 10.589 6.312 3.162 1.00 0.00 O ATOM 0 H GLY A 902 8.265 3.579 4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 902 8.231 6.241 4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 902 9.285 5.864 5.618 1.00 0.00 H new ATOM 251 N TYR A 903 10.514 4.090 3.503 1.00 0.00 N ATOM 252 CA TYR A 903 11.631 3.804 2.611 1.00 0.00 C ATOM 253 C TYR A 903 11.159 3.699 1.164 1.00 0.00 C ATOM 254 O TYR A 903 10.315 2.865 0.833 1.00 0.00 O ATOM 255 CB TYR A 903 12.326 2.507 3.028 1.00 0.00 C ATOM 256 CG TYR A 903 13.041 2.604 4.357 1.00 0.00 C ATOM 257 CD1 TYR A 903 12.330 2.744 5.542 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.428 2.554 4.426 1.00 0.00 C ATOM 259 CE1 TYR A 903 12.980 2.833 6.758 1.00 0.00 C ATOM 260 CE2 TYR A 903 15.086 2.641 5.638 1.00 0.00 C ATOM 261 CZ TYR A 903 14.357 2.781 6.801 1.00 0.00 C ATOM 262 OH TYR A 903 15.008 2.869 8.010 1.00 0.00 O ATOM 0 H TYR A 903 10.106 3.266 3.944 1.00 0.00 H new ATOM 0 HA TYR A 903 12.341 4.628 2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.586 1.709 3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 903 13.044 2.226 2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 903 11.251 2.784 5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 903 15.001 2.445 3.517 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.412 2.943 7.670 1.00 0.00 H new ATOM 0 HE2 TYR A 903 16.165 2.600 5.675 1.00 0.00 H new ATOM 0 HH TYR A 903 15.976 2.815 7.865 1.00 0.00 H new ATOM 272 N PHE A 904 11.709 4.550 0.305 1.00 0.00 N ATOM 273 CA PHE A 904 11.345 4.554 -1.107 1.00 0.00 C ATOM 274 C PHE A 904 12.286 3.664 -1.914 1.00 0.00 C ATOM 275 O PHE A 904 12.972 4.131 -2.824 1.00 0.00 O ATOM 276 CB PHE A 904 11.376 5.981 -1.659 1.00 0.00 C ATOM 277 CG PHE A 904 11.257 6.047 -3.155 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.285 5.316 -3.819 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.117 6.841 -3.897 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.172 5.376 -5.195 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.008 6.904 -5.274 1.00 0.00 C ATOM 282 CZ PHE A 904 11.035 6.170 -5.924 1.00 0.00 C ATOM 0 H PHE A 904 12.409 5.246 0.562 1.00 0.00 H new ATOM 0 HA PHE A 904 10.333 4.159 -1.197 1.00 0.00 H new ATOM 0 HB2 PHE A 904 10.563 6.553 -1.212 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.307 6.460 -1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.608 4.692 -3.255 1.00 0.00 H new ATOM 0 HD2 PHE A 904 12.880 7.417 -3.394 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.409 4.802 -5.700 1.00 0.00 H new ATOM 0 HE2 PHE A 904 12.684 7.527 -5.841 1.00 0.00 H new ATOM 0 HZ PHE A 904 10.949 6.217 -7.000 1.00 0.00 H new ATOM 292 N SER A 905 12.314 2.380 -1.573 1.00 0.00 N ATOM 293 CA SER A 905 13.174 1.424 -2.261 1.00 0.00 C ATOM 294 C SER A 905 12.593 0.016 -2.182 1.00 0.00 C ATOM 295 O SER A 905 11.707 -0.257 -1.372 1.00 0.00 O ATOM 296 CB SER A 905 14.580 1.444 -1.658 1.00 0.00 C ATOM 297 OG SER A 905 15.237 2.668 -1.935 1.00 0.00 O ATOM 0 H SER A 905 11.751 1.977 -0.824 1.00 0.00 H new ATOM 0 HA SER A 905 13.233 1.715 -3.310 1.00 0.00 H new ATOM 0 HB2 SER A 905 14.519 1.297 -0.580 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.163 0.616 -2.060 1.00 0.00 H new ATOM 0 HG SER A 905 14.621 3.272 -2.400 1.00 0.00 H new ATOM 303 N ILE A 906 13.100 -0.875 -3.028 1.00 0.00 N ATOM 304 CA ILE A 906 12.633 -2.255 -3.053 1.00 0.00 C ATOM 305 C ILE A 906 13.447 -3.128 -2.104 1.00 0.00 C ATOM 306 O ILE A 906 14.602 -2.826 -1.802 1.00 0.00 O ATOM 307 CB ILE A 906 12.709 -2.849 -4.472 1.00 0.00 C ATOM 308 CG1 ILE A 906 11.636 -2.227 -5.367 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.554 -4.362 -4.422 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.288 -2.903 -5.253 1.00 0.00 C ATOM 0 H ILE A 906 13.834 -0.665 -3.705 1.00 0.00 H new ATOM 0 HA ILE A 906 11.593 -2.242 -2.728 1.00 0.00 H new ATOM 0 HB ILE A 906 13.687 -2.618 -4.895 1.00 0.00 H new ATOM 0 HG12 ILE A 906 11.528 -1.173 -5.112 1.00 0.00 H new ATOM 0 HG13 ILE A 906 11.969 -2.271 -6.404 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.610 -4.767 -5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.352 -4.790 -3.815 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.589 -4.615 -3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 906 9.576 -2.410 -5.915 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.381 -3.951 -5.537 1.00 0.00 H new ATOM 0 HD13 ILE A 906 9.933 -2.836 -4.225 1.00 0.00 H new ATOM 322 N CYS A 907 12.838 -4.213 -1.638 1.00 0.00 N ATOM 323 CA CYS A 907 13.506 -5.133 -0.724 1.00 0.00 C ATOM 324 C CYS A 907 14.292 -6.190 -1.494 1.00 0.00 C ATOM 325 O CYS A 907 13.731 -6.929 -2.303 1.00 0.00 O ATOM 326 CB CYS A 907 12.482 -5.808 0.190 1.00 0.00 C ATOM 327 SG CYS A 907 13.207 -6.591 1.667 1.00 0.00 S ATOM 0 H CYS A 907 11.883 -4.477 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 907 14.204 -4.559 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.749 -5.066 0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 907 11.943 -6.564 -0.381 1.00 0.00 H new ATOM 0 HG CYS A 907 12.339 -6.580 2.634 1.00 0.00 H new ATOM 332 N ASP A 908 15.594 -6.254 -1.236 1.00 0.00 N ATOM 333 CA ASP A 908 16.458 -7.221 -1.903 1.00 0.00 C ATOM 334 C ASP A 908 16.073 -8.648 -1.523 1.00 0.00 C ATOM 335 O ASP A 908 16.200 -9.571 -2.327 1.00 0.00 O ATOM 336 CB ASP A 908 17.922 -6.962 -1.544 1.00 0.00 C ATOM 337 CG ASP A 908 18.746 -8.234 -1.516 1.00 0.00 C ATOM 338 OD1 ASP A 908 18.461 -9.107 -0.670 1.00 0.00 O ATOM 339 OD2 ASP A 908 19.675 -8.357 -2.341 1.00 0.00 O ATOM 0 H ASP A 908 16.074 -5.648 -0.570 1.00 0.00 H new ATOM 0 HA ASP A 908 16.329 -7.104 -2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 908 18.353 -6.269 -2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 908 17.974 -6.478 -0.569 1.00 0.00 H new ATOM 344 N ARG A 909 15.604 -8.820 -0.291 1.00 0.00 N ATOM 345 CA ARG A 909 15.203 -10.134 0.197 1.00 0.00 C ATOM 346 C ARG A 909 13.975 -10.642 -0.555 1.00 0.00 C ATOM 347 O ARG A 909 13.831 -11.842 -0.789 1.00 0.00 O ATOM 348 CB ARG A 909 14.908 -10.076 1.697 1.00 0.00 C ATOM 349 CG ARG A 909 15.983 -9.365 2.502 1.00 0.00 C ATOM 350 CD ARG A 909 17.302 -10.120 2.458 1.00 0.00 C ATOM 351 NE ARG A 909 18.441 -9.250 2.742 1.00 0.00 N ATOM 352 CZ ARG A 909 18.859 -8.965 3.969 1.00 0.00 C ATOM 353 NH1 ARG A 909 18.237 -9.479 5.022 1.00 0.00 N ATOM 354 NH2 ARG A 909 19.903 -8.165 4.147 1.00 0.00 N ATOM 0 H ARG A 909 15.493 -8.066 0.387 1.00 0.00 H new ATOM 0 HA ARG A 909 16.027 -10.826 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 909 13.955 -9.570 1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.794 -11.092 2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.126 -8.358 2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 909 15.656 -9.262 3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 909 17.278 -10.934 3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 909 17.428 -10.573 1.474 1.00 0.00 H new ATOM 0 HE ARG A 909 18.942 -8.839 1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 909 17.435 -10.095 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 909 18.561 -9.258 5.964 1.00 0.00 H new ATOM 0 HH21 ARG A 909 20.385 -7.768 3.340 1.00 0.00 H new ATOM 0 HH22 ARG A 909 20.223 -7.947 5.091 1.00 0.00 H new ATOM 368 N TYR A 910 13.095 -9.720 -0.929 1.00 0.00 N ATOM 369 CA TYR A 910 11.879 -10.075 -1.651 1.00 0.00 C ATOM 370 C TYR A 910 12.165 -10.272 -3.137 1.00 0.00 C ATOM 371 O TYR A 910 11.765 -11.273 -3.730 1.00 0.00 O ATOM 372 CB TYR A 910 10.815 -8.991 -1.465 1.00 0.00 C ATOM 373 CG TYR A 910 9.539 -9.256 -2.231 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.636 -10.222 -1.802 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.237 -8.543 -3.384 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.469 -10.468 -2.500 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.072 -8.781 -4.087 1.00 0.00 C ATOM 378 CZ TYR A 910 7.192 -9.745 -3.641 1.00 0.00 C ATOM 379 OH TYR A 910 6.031 -9.986 -4.339 1.00 0.00 O ATOM 0 H TYR A 910 13.201 -8.722 -0.744 1.00 0.00 H new ATOM 0 HA TYR A 910 11.507 -11.015 -1.243 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.580 -8.903 -0.404 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.226 -8.032 -1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.850 -10.790 -0.908 1.00 0.00 H new ATOM 0 HD2 TYR A 910 9.925 -7.789 -3.737 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.778 -11.222 -2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 910 7.851 -8.216 -4.980 1.00 0.00 H new ATOM 0 HH TYR A 910 5.987 -9.391 -5.117 1.00 0.00 H new ATOM 389 N MET A 911 12.860 -9.308 -3.731 1.00 0.00 N ATOM 390 CA MET A 911 13.203 -9.375 -5.147 1.00 0.00 C ATOM 391 C MET A 911 14.001 -10.638 -5.454 1.00 0.00 C ATOM 392 O MET A 911 13.713 -11.347 -6.417 1.00 0.00 O ATOM 393 CB MET A 911 14.003 -8.138 -5.560 1.00 0.00 C ATOM 394 CG MET A 911 13.137 -6.989 -6.049 1.00 0.00 C ATOM 395 SD MET A 911 12.306 -7.359 -7.606 1.00 0.00 S ATOM 396 CE MET A 911 10.601 -7.453 -7.067 1.00 0.00 C ATOM 0 H MET A 911 13.197 -8.471 -3.254 1.00 0.00 H new ATOM 0 HA MET A 911 12.275 -9.405 -5.719 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.596 -7.799 -4.711 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.703 -8.415 -6.348 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.391 -6.753 -5.290 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.756 -6.100 -6.174 1.00 0.00 H new ATOM 0 HE1 MET A 911 9.941 -7.302 -7.921 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.411 -8.433 -6.630 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.412 -6.681 -6.322 1.00 0.00 H new ATOM 406 N ASN A 912 15.007 -10.912 -4.629 1.00 0.00 N ATOM 407 CA ASN A 912 15.848 -12.089 -4.814 1.00 0.00 C ATOM 408 C ASN A 912 14.997 -13.340 -5.010 1.00 0.00 C ATOM 409 O ASN A 912 15.299 -14.183 -5.854 1.00 0.00 O ATOM 410 CB ASN A 912 16.775 -12.273 -3.610 1.00 0.00 C ATOM 411 CG ASN A 912 18.093 -11.543 -3.779 1.00 0.00 C ATOM 412 OD1 ASN A 912 18.020 -10.248 -4.065 1.00 0.00 O flip ATOM 413 ND2 ASN A 912 19.164 -12.137 -3.654 1.00 0.00 N flip ATOM 0 H ASN A 912 15.259 -10.335 -3.826 1.00 0.00 H new ATOM 0 HA ASN A 912 16.451 -11.937 -5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.275 -11.912 -2.711 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.968 -13.336 -3.462 1.00 0.00 H new ATOM 0 HD21 ASN A 912 19.172 -13.133 -3.434 1.00 0.00 H new ATOM 0 HD22 ASN A 912 20.043 -11.633 -3.771 1.00 0.00 H new ATOM 420 N GLY A 913 13.930 -13.453 -4.225 1.00 0.00 N ATOM 421 CA GLY A 913 13.052 -14.604 -4.328 1.00 0.00 C ATOM 422 C GLY A 913 12.227 -14.818 -3.074 1.00 0.00 C ATOM 423 O GLY A 913 11.017 -15.035 -3.147 1.00 0.00 O ATOM 0 H GLY A 913 13.658 -12.768 -3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.385 -14.473 -5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.648 -15.495 -4.524 1.00 0.00 H new ATOM 427 N THR A 914 12.882 -14.759 -1.919 1.00 0.00 N ATOM 428 CA THR A 914 12.203 -14.951 -0.644 1.00 0.00 C ATOM 429 C THR A 914 12.741 -13.995 0.415 1.00 0.00 C ATOM 430 O THR A 914 13.953 -13.860 0.585 1.00 0.00 O ATOM 431 CB THR A 914 12.355 -16.398 -0.139 1.00 0.00 C ATOM 432 OG1 THR A 914 11.693 -16.548 1.122 1.00 0.00 O ATOM 433 CG2 THR A 914 13.823 -16.769 0.005 1.00 0.00 C ATOM 0 H THR A 914 13.883 -14.580 -1.841 1.00 0.00 H new ATOM 0 HA THR A 914 11.147 -14.743 -0.814 1.00 0.00 H new ATOM 0 HB THR A 914 11.899 -17.065 -0.870 1.00 0.00 H new ATOM 0 HG1 THR A 914 11.792 -17.471 1.436 1.00 0.00 H new ATOM 0 HG21 THR A 914 13.906 -17.795 0.363 1.00 0.00 H new ATOM 0 HG22 THR A 914 14.317 -16.681 -0.963 1.00 0.00 H new ATOM 0 HG23 THR A 914 14.300 -16.097 0.718 1.00 0.00 H new ATOM 441 N CYS A 915 11.833 -13.335 1.125 1.00 0.00 N ATOM 442 CA CYS A 915 12.216 -12.391 2.169 1.00 0.00 C ATOM 443 C CYS A 915 11.696 -12.845 3.529 1.00 0.00 C ATOM 444 O CYS A 915 10.593 -13.378 3.654 1.00 0.00 O ATOM 445 CB CYS A 915 11.680 -10.995 1.845 1.00 0.00 C ATOM 446 SG CYS A 915 11.595 -9.880 3.283 1.00 0.00 S ATOM 0 H CYS A 915 10.826 -13.436 0.997 1.00 0.00 H new ATOM 0 HA CYS A 915 13.305 -12.354 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 915 12.315 -10.541 1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.684 -11.091 1.414 1.00 0.00 H new ATOM 0 HG CYS A 915 11.948 -8.681 2.924 1.00 0.00 H new ATOM 451 N PRO A 916 12.508 -12.630 4.575 1.00 0.00 N ATOM 452 CA PRO A 916 12.151 -13.008 5.946 1.00 0.00 C ATOM 453 C PRO A 916 11.030 -12.143 6.513 1.00 0.00 C ATOM 454 O PRO A 916 10.069 -12.655 7.086 1.00 0.00 O ATOM 455 CB PRO A 916 13.448 -12.781 6.725 1.00 0.00 C ATOM 456 CG PRO A 916 14.186 -11.751 5.941 1.00 0.00 C ATOM 457 CD PRO A 916 13.836 -11.999 4.500 1.00 0.00 C ATOM 0 HA PRO A 916 11.777 -14.030 6.003 1.00 0.00 H new ATOM 0 HB2 PRO A 916 13.245 -12.437 7.739 1.00 0.00 H new ATOM 0 HB3 PRO A 916 14.025 -13.702 6.810 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.895 -10.746 6.246 1.00 0.00 H new ATOM 0 HG3 PRO A 916 15.261 -11.834 6.102 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.808 -11.072 3.928 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.564 -12.651 4.016 1.00 0.00 H new ATOM 465 N GLU A 917 11.160 -10.831 6.348 1.00 0.00 N ATOM 466 CA GLU A 917 10.158 -9.896 6.844 1.00 0.00 C ATOM 467 C GLU A 917 8.767 -10.269 6.338 1.00 0.00 C ATOM 468 O GLU A 917 7.878 -10.600 7.121 1.00 0.00 O ATOM 469 CB GLU A 917 10.502 -8.468 6.415 1.00 0.00 C ATOM 470 CG GLU A 917 11.926 -8.058 6.750 1.00 0.00 C ATOM 471 CD GLU A 917 12.056 -6.574 7.030 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.370 -6.082 7.951 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.842 -5.903 6.330 1.00 0.00 O ATOM 0 H GLU A 917 11.949 -10.392 5.875 1.00 0.00 H new ATOM 0 HA GLU A 917 10.157 -9.950 7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.349 -8.374 5.340 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.811 -7.776 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.266 -8.619 7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 917 12.582 -8.326 5.922 1.00 0.00 H new ATOM 480 N GLY A 918 8.589 -10.214 5.021 1.00 0.00 N ATOM 481 CA GLY A 918 7.305 -10.548 4.432 1.00 0.00 C ATOM 482 C GLY A 918 6.479 -9.320 4.107 1.00 0.00 C ATOM 483 O GLY A 918 6.956 -8.402 3.440 1.00 0.00 O ATOM 0 H GLY A 918 9.310 -9.944 4.352 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.466 -11.125 3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.748 -11.185 5.119 1.00 0.00 H new ATOM 487 N ASN A 919 5.237 -9.302 4.578 1.00 0.00 N ATOM 488 CA ASN A 919 4.341 -8.178 4.331 1.00 0.00 C ATOM 489 C ASN A 919 4.646 -7.022 5.279 1.00 0.00 C ATOM 490 O ASN A 919 4.433 -5.857 4.942 1.00 0.00 O ATOM 491 CB ASN A 919 2.884 -8.614 4.493 1.00 0.00 C ATOM 492 CG ASN A 919 2.554 -9.010 5.919 1.00 0.00 C ATOM 493 OD1 ASN A 919 3.223 -9.859 6.510 1.00 0.00 O ATOM 494 ND2 ASN A 919 1.518 -8.396 6.479 1.00 0.00 N ATOM 0 H ASN A 919 4.828 -10.053 5.133 1.00 0.00 H new ATOM 0 HA ASN A 919 4.499 -7.838 3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.228 -7.801 4.184 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.683 -9.455 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 919 1.248 -8.622 7.436 1.00 0.00 H new ATOM 0 HD22 ASN A 919 0.992 -7.699 5.952 1.00 0.00 H new ATOM 501 N SER A 920 5.147 -7.352 6.465 1.00 0.00 N ATOM 502 CA SER A 920 5.478 -6.342 7.463 1.00 0.00 C ATOM 503 C SER A 920 6.902 -5.831 7.266 1.00 0.00 C ATOM 504 O SER A 920 7.567 -5.428 8.221 1.00 0.00 O ATOM 505 CB SER A 920 5.320 -6.916 8.872 1.00 0.00 C ATOM 506 OG SER A 920 4.005 -7.401 9.081 1.00 0.00 O ATOM 0 H SER A 920 5.333 -8.311 6.758 1.00 0.00 H new ATOM 0 HA SER A 920 4.790 -5.506 7.340 1.00 0.00 H new ATOM 0 HB2 SER A 920 6.037 -7.723 9.022 1.00 0.00 H new ATOM 0 HB3 SER A 920 5.549 -6.146 9.609 1.00 0.00 H new ATOM 0 HG SER A 920 3.931 -7.764 9.988 1.00 0.00 H new ATOM 512 N CYS A 921 7.364 -5.851 6.021 1.00 0.00 N ATOM 513 CA CYS A 921 8.709 -5.391 5.696 1.00 0.00 C ATOM 514 C CYS A 921 8.738 -3.875 5.525 1.00 0.00 C ATOM 515 O CYS A 921 7.731 -3.258 5.177 1.00 0.00 O ATOM 516 CB CYS A 921 9.209 -6.069 4.419 1.00 0.00 C ATOM 517 SG CYS A 921 11.019 -6.034 4.218 1.00 0.00 S ATOM 0 H CYS A 921 6.826 -6.181 5.219 1.00 0.00 H new ATOM 0 HA CYS A 921 9.367 -5.659 6.522 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.874 -7.106 4.416 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.749 -5.583 3.558 1.00 0.00 H new ATOM 0 HG CYS A 921 11.556 -5.421 5.230 1.00 0.00 H new ATOM 522 N LYS A 922 9.901 -3.279 5.772 1.00 0.00 N ATOM 523 CA LYS A 922 10.064 -1.836 5.644 1.00 0.00 C ATOM 524 C LYS A 922 10.329 -1.445 4.193 1.00 0.00 C ATOM 525 O LYS A 922 10.026 -0.327 3.776 1.00 0.00 O ATOM 526 CB LYS A 922 11.212 -1.352 6.532 1.00 0.00 C ATOM 527 CG LYS A 922 12.557 -1.958 6.173 1.00 0.00 C ATOM 528 CD LYS A 922 13.706 -1.155 6.760 1.00 0.00 C ATOM 529 CE LYS A 922 15.007 -1.944 6.735 1.00 0.00 C ATOM 530 NZ LYS A 922 15.004 -3.049 7.733 1.00 0.00 N ATOM 0 H LYS A 922 10.744 -3.774 6.062 1.00 0.00 H new ATOM 0 HA LYS A 922 9.138 -1.360 5.966 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.282 -0.267 6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 922 10.982 -1.590 7.571 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.604 -2.983 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.659 -2.002 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.829 -0.230 6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.469 -0.875 7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.163 -2.356 5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 922 15.842 -1.274 6.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 15.977 -3.386 7.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 14.617 -2.702 8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 14.416 -3.832 7.382 1.00 0.00 H new ATOM 544 N PHE A 923 10.896 -2.373 3.429 1.00 0.00 N ATOM 545 CA PHE A 923 11.201 -2.125 2.025 1.00 0.00 C ATOM 546 C PHE A 923 9.999 -2.447 1.142 1.00 0.00 C ATOM 547 O PHE A 923 9.043 -3.083 1.584 1.00 0.00 O ATOM 548 CB PHE A 923 12.407 -2.959 1.588 1.00 0.00 C ATOM 549 CG PHE A 923 13.727 -2.346 1.960 1.00 0.00 C ATOM 550 CD1 PHE A 923 13.998 -1.020 1.662 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.697 -3.095 2.607 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.211 -0.452 2.002 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.911 -2.532 2.950 1.00 0.00 C ATOM 554 CZ PHE A 923 16.169 -1.210 2.647 1.00 0.00 C ATOM 0 H PHE A 923 11.153 -3.303 3.759 1.00 0.00 H new ATOM 0 HA PHE A 923 11.439 -1.067 1.912 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.336 -3.949 2.038 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.371 -3.096 0.507 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.252 -0.423 1.158 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.502 -4.130 2.846 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.410 0.583 1.764 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.658 -3.126 3.455 1.00 0.00 H new ATOM 0 HZ PHE A 923 17.118 -0.769 2.914 1.00 0.00 H new ATOM 564 N ALA A 924 10.056 -2.002 -0.109 1.00 0.00 N ATOM 565 CA ALA A 924 8.974 -2.243 -1.055 1.00 0.00 C ATOM 566 C ALA A 924 9.072 -3.641 -1.657 1.00 0.00 C ATOM 567 O ALA A 924 10.157 -4.097 -2.019 1.00 0.00 O ATOM 568 CB ALA A 924 8.989 -1.191 -2.154 1.00 0.00 C ATOM 0 H ALA A 924 10.840 -1.473 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 924 8.030 -2.174 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.175 -1.384 -2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 924 8.862 -0.202 -1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 924 9.940 -1.232 -2.684 1.00 0.00 H new ATOM 574 N HIS A 925 7.932 -4.317 -1.761 1.00 0.00 N ATOM 575 CA HIS A 925 7.891 -5.664 -2.320 1.00 0.00 C ATOM 576 C HIS A 925 7.245 -5.659 -3.702 1.00 0.00 C ATOM 577 O HIS A 925 6.022 -5.621 -3.827 1.00 0.00 O ATOM 578 CB HIS A 925 7.122 -6.601 -1.388 1.00 0.00 C ATOM 579 CG HIS A 925 7.948 -7.133 -0.258 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.687 -8.336 0.364 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.037 -6.620 0.361 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.579 -8.538 1.317 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.410 -7.512 1.336 1.00 0.00 N ATOM 0 H HIS A 925 7.025 -3.955 -1.466 1.00 0.00 H new ATOM 0 HA HIS A 925 8.916 -6.022 -2.419 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.263 -6.069 -0.980 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.733 -7.438 -1.968 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.522 -5.683 0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.621 -9.397 1.970 1.00 0.00 H new ATOM 0 HE2 HIS A 925 10.200 -7.400 1.971 1.00 0.00 H new ATOM 591 N GLY A 926 8.077 -5.697 -4.739 1.00 0.00 N ATOM 592 CA GLY A 926 7.569 -5.696 -6.098 1.00 0.00 C ATOM 593 C GLY A 926 7.519 -4.304 -6.697 1.00 0.00 C ATOM 594 O GLY A 926 7.046 -3.364 -6.060 1.00 0.00 O ATOM 0 H GLY A 926 9.094 -5.728 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.199 -6.333 -6.719 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.569 -6.129 -6.109 1.00 0.00 H new ATOM 598 N ASN A 927 8.010 -4.171 -7.925 1.00 0.00 N ATOM 599 CA ASN A 927 8.021 -2.883 -8.609 1.00 0.00 C ATOM 600 C ASN A 927 6.657 -2.207 -8.517 1.00 0.00 C ATOM 601 O ASN A 927 6.548 -1.062 -8.079 1.00 0.00 O ATOM 602 CB ASN A 927 8.415 -3.065 -10.076 1.00 0.00 C ATOM 603 CG ASN A 927 7.492 -4.019 -10.809 1.00 0.00 C ATOM 604 OD1 ASN A 927 6.433 -3.623 -11.296 1.00 0.00 O ATOM 605 ND2 ASN A 927 7.891 -5.283 -10.890 1.00 0.00 N ATOM 0 H ASN A 927 8.405 -4.939 -8.467 1.00 0.00 H new ATOM 0 HA ASN A 927 8.756 -2.245 -8.119 1.00 0.00 H new ATOM 0 HB2 ASN A 927 8.403 -2.096 -10.575 1.00 0.00 H new ATOM 0 HB3 ASN A 927 9.437 -3.439 -10.131 1.00 0.00 H new ATOM 0 HD21 ASN A 927 7.312 -5.971 -11.371 1.00 0.00 H new ATOM 0 HD22 ASN A 927 8.777 -5.566 -10.471 1.00 0.00 H new ATOM 612 N ALA A 928 5.618 -2.924 -8.933 1.00 0.00 N ATOM 613 CA ALA A 928 4.260 -2.395 -8.895 1.00 0.00 C ATOM 614 C ALA A 928 3.926 -1.837 -7.516 1.00 0.00 C ATOM 615 O ALA A 928 3.453 -0.708 -7.392 1.00 0.00 O ATOM 616 CB ALA A 928 3.262 -3.475 -9.285 1.00 0.00 C ATOM 0 H ALA A 928 5.691 -3.873 -9.300 1.00 0.00 H new ATOM 0 HA ALA A 928 4.195 -1.578 -9.614 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.252 -3.066 -9.252 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.480 -3.824 -10.294 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.338 -4.310 -8.588 1.00 0.00 H new ATOM 622 N GLU A 929 4.175 -2.635 -6.483 1.00 0.00 N ATOM 623 CA GLU A 929 3.899 -2.220 -5.113 1.00 0.00 C ATOM 624 C GLU A 929 4.498 -0.845 -4.830 1.00 0.00 C ATOM 625 O GLU A 929 3.846 0.021 -4.246 1.00 0.00 O ATOM 626 CB GLU A 929 4.457 -3.245 -4.123 1.00 0.00 C ATOM 627 CG GLU A 929 3.705 -3.288 -2.804 1.00 0.00 C ATOM 628 CD GLU A 929 3.972 -4.560 -2.022 1.00 0.00 C ATOM 629 OE1 GLU A 929 3.681 -5.653 -2.551 1.00 0.00 O ATOM 630 OE2 GLU A 929 4.472 -4.462 -0.882 1.00 0.00 O ATOM 0 H GLU A 929 4.567 -3.573 -6.569 1.00 0.00 H new ATOM 0 HA GLU A 929 2.818 -2.159 -4.990 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.427 -4.234 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.504 -3.016 -3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 929 3.990 -2.427 -2.199 1.00 0.00 H new ATOM 0 HG3 GLU A 929 2.636 -3.202 -2.997 1.00 0.00 H new ATOM 637 N LEU A 930 5.745 -0.652 -5.248 1.00 0.00 N ATOM 638 CA LEU A 930 6.434 0.617 -5.040 1.00 0.00 C ATOM 639 C LEU A 930 5.632 1.774 -5.627 1.00 0.00 C ATOM 640 O LEU A 930 5.357 2.761 -4.945 1.00 0.00 O ATOM 641 CB LEU A 930 7.826 0.573 -5.671 1.00 0.00 C ATOM 642 CG LEU A 930 8.716 1.791 -5.420 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.255 1.773 -3.998 1.00 0.00 C ATOM 644 CD2 LEU A 930 9.857 1.834 -6.425 1.00 0.00 C ATOM 0 H LEU A 930 6.299 -1.358 -5.733 1.00 0.00 H new ATOM 0 HA LEU A 930 6.534 0.777 -3.966 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.343 -0.312 -5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 930 7.711 0.448 -6.748 1.00 0.00 H new ATOM 0 HG LEU A 930 8.113 2.690 -5.547 1.00 0.00 H new ATOM 0 HD11 LEU A 930 9.886 2.647 -3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.423 1.791 -3.293 1.00 0.00 H new ATOM 0 HD13 LEU A 930 9.842 0.868 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.480 2.707 -6.231 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.459 0.930 -6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.451 1.895 -7.435 1.00 0.00 H new ATOM 656 N HIS A 931 5.260 1.645 -6.896 1.00 0.00 N ATOM 657 CA HIS A 931 4.487 2.679 -7.575 1.00 0.00 C ATOM 658 C HIS A 931 3.446 3.283 -6.637 1.00 0.00 C ATOM 659 O HIS A 931 3.436 4.491 -6.403 1.00 0.00 O ATOM 660 CB HIS A 931 3.800 2.102 -8.814 1.00 0.00 C ATOM 661 CG HIS A 931 4.745 1.436 -9.766 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.329 0.573 -10.758 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.092 1.513 -9.876 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.380 0.146 -11.435 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.462 0.701 -10.920 1.00 0.00 N ATOM 0 H HIS A 931 5.481 0.835 -7.475 1.00 0.00 H new ATOM 0 HA HIS A 931 5.174 3.467 -7.884 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.046 1.381 -8.499 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.276 2.903 -9.335 1.00 0.00 H new ATOM 0 HD2 HIS A 931 6.753 2.103 -9.258 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.358 -0.541 -12.268 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.417 0.551 -11.245 1.00 0.00 H new ATOM 673 N GLU A 932 2.572 2.435 -6.105 1.00 0.00 N ATOM 674 CA GLU A 932 1.527 2.887 -5.194 1.00 0.00 C ATOM 675 C GLU A 932 2.131 3.536 -3.952 1.00 0.00 C ATOM 676 O GLU A 932 1.677 4.590 -3.508 1.00 0.00 O ATOM 677 CB GLU A 932 0.633 1.714 -4.787 1.00 0.00 C ATOM 678 CG GLU A 932 -0.295 1.242 -5.894 1.00 0.00 C ATOM 679 CD GLU A 932 -0.997 -0.058 -5.553 1.00 0.00 C ATOM 680 OE1 GLU A 932 -1.562 -0.153 -4.443 1.00 0.00 O ATOM 681 OE2 GLU A 932 -0.982 -0.980 -6.395 1.00 0.00 O ATOM 0 H GLU A 932 2.567 1.432 -6.289 1.00 0.00 H new ATOM 0 HA GLU A 932 0.924 3.631 -5.714 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.262 0.881 -4.472 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.035 2.006 -3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 932 -1.041 2.012 -6.091 1.00 0.00 H new ATOM 0 HG3 GLU A 932 0.278 1.111 -6.812 1.00 0.00 H new ATOM 688 N TRP A 933 3.155 2.897 -3.397 1.00 0.00 N ATOM 689 CA TRP A 933 3.821 3.412 -2.206 1.00 0.00 C ATOM 690 C TRP A 933 4.239 4.865 -2.401 1.00 0.00 C ATOM 691 O TRP A 933 3.945 5.721 -1.568 1.00 0.00 O ATOM 692 CB TRP A 933 5.043 2.556 -1.871 1.00 0.00 C ATOM 693 CG TRP A 933 4.740 1.429 -0.932 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.521 0.858 -0.703 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.672 0.737 -0.093 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.639 -0.147 0.227 1.00 0.00 N ATOM 697 CE2 TRP A 933 4.948 -0.242 0.616 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.048 0.848 0.126 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.556 -1.101 1.527 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.649 -0.006 1.032 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.904 -0.970 1.723 1.00 0.00 C ATOM 0 H TRP A 933 3.542 2.023 -3.752 1.00 0.00 H new ATOM 0 HA TRP A 933 3.116 3.366 -1.376 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.456 2.149 -2.794 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.812 3.190 -1.430 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.599 1.153 -1.182 1.00 0.00 H new ATOM 0 HE1 TRP A 933 2.875 -0.728 0.572 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.631 1.587 -0.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 4.984 -1.845 2.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.711 0.072 1.210 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.403 -1.623 2.424 1.00 0.00 H new ATOM 712 N GLU A 934 4.926 5.135 -3.506 1.00 0.00 N ATOM 713 CA GLU A 934 5.385 6.486 -3.809 1.00 0.00 C ATOM 714 C GLU A 934 4.270 7.503 -3.582 1.00 0.00 C ATOM 715 O GLU A 934 4.513 8.608 -3.099 1.00 0.00 O ATOM 716 CB GLU A 934 5.880 6.569 -5.254 1.00 0.00 C ATOM 717 CG GLU A 934 7.080 5.680 -5.539 1.00 0.00 C ATOM 718 CD GLU A 934 7.205 5.321 -7.006 1.00 0.00 C ATOM 719 OE1 GLU A 934 6.651 6.061 -7.847 1.00 0.00 O ATOM 720 OE2 GLU A 934 7.855 4.301 -7.315 1.00 0.00 O ATOM 0 H GLU A 934 5.177 4.437 -4.206 1.00 0.00 H new ATOM 0 HA GLU A 934 6.210 6.721 -3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.066 6.292 -5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.142 7.602 -5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 934 7.988 6.187 -5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 934 6.998 4.766 -4.951 1.00 0.00 H new ATOM 727 N GLU A 935 3.047 7.120 -3.937 1.00 0.00 N ATOM 728 CA GLU A 935 1.895 7.999 -3.773 1.00 0.00 C ATOM 729 C GLU A 935 1.469 8.071 -2.310 1.00 0.00 C ATOM 730 O GLU A 935 1.452 9.145 -1.709 1.00 0.00 O ATOM 731 CB GLU A 935 0.727 7.510 -4.633 1.00 0.00 C ATOM 732 CG GLU A 935 0.990 7.605 -6.127 1.00 0.00 C ATOM 733 CD GLU A 935 0.958 9.033 -6.636 1.00 0.00 C ATOM 734 OE1 GLU A 935 1.228 9.953 -5.836 1.00 0.00 O ATOM 735 OE2 GLU A 935 0.663 9.230 -7.833 1.00 0.00 O ATOM 0 H GLU A 935 2.829 6.208 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 935 2.183 8.999 -4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.507 6.474 -4.376 1.00 0.00 H new ATOM 0 HB3 GLU A 935 -0.161 8.094 -4.391 1.00 0.00 H new ATOM 0 HG2 GLU A 935 1.962 7.166 -6.349 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.245 7.016 -6.661 1.00 0.00 H new ATOM 742 N ARG A 936 1.124 6.919 -1.743 1.00 0.00 N ATOM 743 CA ARG A 936 0.695 6.851 -0.351 1.00 0.00 C ATOM 744 C ARG A 936 1.440 7.877 0.498 1.00 0.00 C ATOM 745 O ARG A 936 0.826 8.731 1.137 1.00 0.00 O ATOM 746 CB ARG A 936 0.927 5.446 0.207 1.00 0.00 C ATOM 747 CG ARG A 936 0.349 4.341 -0.663 1.00 0.00 C ATOM 748 CD ARG A 936 0.102 3.073 0.138 1.00 0.00 C ATOM 749 NE ARG A 936 -1.281 2.976 0.597 1.00 0.00 N ATOM 750 CZ ARG A 936 -2.273 2.509 -0.153 1.00 0.00 C ATOM 751 NH1 ARG A 936 -2.036 2.099 -1.391 1.00 0.00 N ATOM 752 NH2 ARG A 936 -3.505 2.452 0.336 1.00 0.00 N ATOM 0 H ARG A 936 1.133 6.021 -2.226 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.370 7.079 -0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 936 1.998 5.283 0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.486 5.382 1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -0.587 4.679 -1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 936 1.034 4.127 -1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.342 2.204 -0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.772 3.051 0.998 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.497 3.284 1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -1.090 2.142 -1.770 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -2.800 1.741 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.691 2.767 1.288 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -4.266 2.093 -0.240 1.00 0.00 H new ATOM 766 N ARG A 937 2.766 7.786 0.499 1.00 0.00 N ATOM 767 CA ARG A 937 3.594 8.705 1.270 1.00 0.00 C ATOM 768 C ARG A 937 3.475 10.127 0.731 1.00 0.00 C ATOM 769 O ARG A 937 3.071 11.042 1.450 1.00 0.00 O ATOM 770 CB ARG A 937 5.056 8.257 1.238 1.00 0.00 C ATOM 771 CG ARG A 937 5.841 8.651 2.478 1.00 0.00 C ATOM 772 CD ARG A 937 5.756 7.581 3.556 1.00 0.00 C ATOM 773 NE ARG A 937 5.884 8.144 4.897 1.00 0.00 N ATOM 774 CZ ARG A 937 7.009 8.668 5.370 1.00 0.00 C ATOM 775 NH1 ARG A 937 8.098 8.701 4.613 1.00 0.00 N ATOM 776 NH2 ARG A 937 7.047 9.161 6.601 1.00 0.00 N ATOM 0 H ARG A 937 3.290 7.085 -0.026 1.00 0.00 H new ATOM 0 HA ARG A 937 3.240 8.695 2.301 1.00 0.00 H new ATOM 0 HB2 ARG A 937 5.093 7.174 1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.540 8.686 0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 937 6.885 8.818 2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 937 5.457 9.593 2.869 1.00 0.00 H new ATOM 0 HD2 ARG A 937 4.804 7.057 3.472 1.00 0.00 H new ATOM 0 HD3 ARG A 937 6.542 6.842 3.396 1.00 0.00 H new ATOM 0 HE ARG A 937 5.064 8.134 5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 937 8.072 8.324 3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 937 8.961 9.104 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 937 6.211 9.138 7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 937 7.912 9.563 6.963 1.00 0.00 H new ATOM 790 N ASP A 938 3.829 10.306 -0.537 1.00 0.00 N ATOM 791 CA ASP A 938 3.762 11.616 -1.172 1.00 0.00 C ATOM 792 C ASP A 938 2.545 12.396 -0.682 1.00 0.00 C ATOM 793 O ASP A 938 2.652 13.565 -0.315 1.00 0.00 O ATOM 794 CB ASP A 938 3.708 11.467 -2.693 1.00 0.00 C ATOM 795 CG ASP A 938 3.182 12.712 -3.379 1.00 0.00 C ATOM 796 OD1 ASP A 938 1.946 12.860 -3.474 1.00 0.00 O ATOM 797 OD2 ASP A 938 4.007 13.539 -3.823 1.00 0.00 O ATOM 0 H ASP A 938 4.165 9.559 -1.145 1.00 0.00 H new ATOM 0 HA ASP A 938 4.660 12.170 -0.900 1.00 0.00 H new ATOM 0 HB2 ASP A 938 4.706 11.243 -3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 938 3.073 10.619 -2.950 1.00 0.00 H new