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 -163:sc= -1.17 USER MOD Set 1.2: A 915 CYS SG : rot -180:sc= -1.3 USER MOD Set 1.3: A 921 CYS SG : rot -140:sc= -2.52 USER MOD Set 1.4: A 925 HIS : no HE2:sc= -0.802 K(o=-5.8,f=-8.3) USER MOD Single : A 897 HIS : no HD1:sc= -1.97! C(o=-2!,f=-1.7!) USER MOD Single : A 901 THR OG1 : rot 140:sc= 0 USER MOD Single : A 903 TYR OH : rot 180:sc= 0 USER MOD Single : A 905 SER OG : rot 159:sc= -1.3 USER MOD Single : A 910 TYR OH : rot 180:sc= 0 USER MOD Single : A 911 MET CE :methyl 149:sc= -0.971 (180deg=-1.48) USER MOD Single : A 912 ASN : amide:sc= 1.19 K(o=1.2,f=-0.17) USER MOD Single : A 914 THR OG1 : rot 180:sc= 0 USER MOD Single : A 919 ASN : amide:sc= -0.201 X(o=-0.2,f=-0.5) USER MOD Single : A 920 SER OG : rot 180:sc= 0 USER MOD Single : A 922 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0703) USER MOD Single : A 927 ASN : amide:sc= -2.37! C(o=-2.4!,f=-4.3!) USER MOD Single : A 931 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 155 N HIS A 897 -1.917 -2.851 -0.657 1.00 0.00 N ATOM 156 CA HIS A 897 -0.581 -3.284 -0.263 1.00 0.00 C ATOM 157 C HIS A 897 -0.227 -2.759 1.126 1.00 0.00 C ATOM 158 O HIS A 897 -1.023 -2.064 1.758 1.00 0.00 O ATOM 159 CB HIS A 897 0.455 -2.805 -1.281 1.00 0.00 C ATOM 160 CG HIS A 897 0.492 -3.630 -2.530 1.00 0.00 C ATOM 161 ND1 HIS A 897 0.056 -3.164 -3.753 1.00 0.00 N ATOM 162 CD2 HIS A 897 0.920 -4.897 -2.742 1.00 0.00 C ATOM 163 CE1 HIS A 897 0.212 -4.110 -4.662 1.00 0.00 C ATOM 164 NE2 HIS A 897 0.735 -5.171 -4.075 1.00 0.00 N ATOM 0 HA HIS A 897 -0.573 -4.374 -0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 897 0.241 -1.769 -1.545 1.00 0.00 H new ATOM 0 HB3 HIS A 897 1.441 -2.818 -0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 897 1.330 -5.567 -2.001 1.00 0.00 H new ATOM 0 HE1 HIS A 897 -0.045 -4.029 -5.708 1.00 0.00 H new ATOM 0 HE2 HIS A 897 0.964 -6.051 -4.537 1.00 0.00 H new ATOM 172 N ARG A 898 0.970 -3.096 1.594 1.00 0.00 N ATOM 173 CA ARG A 898 1.427 -2.661 2.908 1.00 0.00 C ATOM 174 C ARG A 898 1.954 -1.230 2.853 1.00 0.00 C ATOM 175 O ARG A 898 3.028 -0.973 2.308 1.00 0.00 O ATOM 176 CB ARG A 898 2.519 -3.598 3.428 1.00 0.00 C ATOM 177 CG ARG A 898 2.004 -4.974 3.819 1.00 0.00 C ATOM 178 CD ARG A 898 2.051 -5.940 2.645 1.00 0.00 C ATOM 179 NE ARG A 898 1.152 -7.075 2.836 1.00 0.00 N ATOM 180 CZ ARG A 898 1.319 -8.252 2.242 1.00 0.00 C ATOM 181 NH1 ARG A 898 2.346 -8.447 1.426 1.00 0.00 N ATOM 182 NH2 ARG A 898 0.459 -9.237 2.466 1.00 0.00 N ATOM 0 H ARG A 898 1.641 -3.669 1.083 1.00 0.00 H new ATOM 0 HA ARG A 898 0.577 -2.692 3.589 1.00 0.00 H new ATOM 0 HB2 ARG A 898 3.285 -3.710 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 898 2.998 -3.139 4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 898 2.603 -5.368 4.640 1.00 0.00 H new ATOM 0 HG3 ARG A 898 0.980 -4.891 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 898 1.780 -5.413 1.730 1.00 0.00 H new ATOM 0 HD3 ARG A 898 3.071 -6.303 2.514 1.00 0.00 H new ATOM 0 HE ARG A 898 0.353 -6.958 3.459 1.00 0.00 H new ATOM 0 HH11 ARG A 898 3.010 -7.693 1.253 1.00 0.00 H new ATOM 0 HH12 ARG A 898 2.472 -9.351 0.971 1.00 0.00 H new ATOM 0 HH21 ARG A 898 -0.331 -9.091 3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 898 0.588 -10.140 2.010 1.00 0.00 H new ATOM 196 N PHE A 899 1.191 -0.301 3.420 1.00 0.00 N ATOM 197 CA PHE A 899 1.579 1.104 3.434 1.00 0.00 C ATOM 198 C PHE A 899 3.096 1.248 3.525 1.00 0.00 C ATOM 199 O PHE A 899 3.772 0.514 4.246 1.00 0.00 O ATOM 200 CB PHE A 899 0.916 1.827 4.608 1.00 0.00 C ATOM 201 CG PHE A 899 1.060 3.321 4.551 1.00 0.00 C ATOM 202 CD1 PHE A 899 2.279 3.923 4.820 1.00 0.00 C ATOM 203 CD2 PHE A 899 -0.023 4.123 4.230 1.00 0.00 C ATOM 204 CE1 PHE A 899 2.415 5.297 4.769 1.00 0.00 C ATOM 205 CE2 PHE A 899 0.108 5.498 4.177 1.00 0.00 C ATOM 206 CZ PHE A 899 1.328 6.086 4.448 1.00 0.00 C ATOM 0 H PHE A 899 0.300 -0.497 3.876 1.00 0.00 H new ATOM 0 HA PHE A 899 1.243 1.557 2.501 1.00 0.00 H new ATOM 0 HB2 PHE A 899 -0.144 1.573 4.629 1.00 0.00 H new ATOM 0 HB3 PHE A 899 1.350 1.464 5.540 1.00 0.00 H new ATOM 0 HD1 PHE A 899 3.132 3.311 5.072 1.00 0.00 H new ATOM 0 HD2 PHE A 899 -0.980 3.669 4.019 1.00 0.00 H new ATOM 0 HE1 PHE A 899 3.371 5.754 4.980 1.00 0.00 H new ATOM 0 HE2 PHE A 899 -0.743 6.112 3.924 1.00 0.00 H new ATOM 0 HZ PHE A 899 1.432 7.160 4.409 1.00 0.00 H new ATOM 216 N PRO A 900 3.644 2.217 2.777 1.00 0.00 N ATOM 217 CA PRO A 900 5.086 2.481 2.756 1.00 0.00 C ATOM 218 C PRO A 900 5.586 3.076 4.068 1.00 0.00 C ATOM 219 O PRO A 900 5.521 4.288 4.277 1.00 0.00 O ATOM 220 CB PRO A 900 5.245 3.490 1.616 1.00 0.00 C ATOM 221 CG PRO A 900 3.921 4.167 1.522 1.00 0.00 C ATOM 222 CD PRO A 900 2.898 3.130 1.895 1.00 0.00 C ATOM 0 HA PRO A 900 5.666 1.568 2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 900 6.041 4.204 1.828 1.00 0.00 H new ATOM 0 HB3 PRO A 900 5.503 2.993 0.681 1.00 0.00 H new ATOM 0 HG2 PRO A 900 3.872 5.023 2.195 1.00 0.00 H new ATOM 0 HG3 PRO A 900 3.746 4.543 0.514 1.00 0.00 H new ATOM 0 HD2 PRO A 900 2.044 3.574 2.406 1.00 0.00 H new ATOM 0 HD3 PRO A 900 2.511 2.613 1.017 1.00 0.00 H new ATOM 230 N THR A 901 6.085 2.216 4.950 1.00 0.00 N ATOM 231 CA THR A 901 6.596 2.657 6.242 1.00 0.00 C ATOM 232 C THR A 901 7.251 4.029 6.135 1.00 0.00 C ATOM 233 O THR A 901 7.209 4.823 7.074 1.00 0.00 O ATOM 234 CB THR A 901 7.617 1.656 6.814 1.00 0.00 C ATOM 235 OG1 THR A 901 8.794 1.636 5.998 1.00 0.00 O ATOM 236 CG2 THR A 901 7.022 0.258 6.887 1.00 0.00 C ATOM 0 H THR A 901 6.146 1.210 4.793 1.00 0.00 H new ATOM 0 HA THR A 901 5.741 2.717 6.916 1.00 0.00 H new ATOM 0 HB THR A 901 7.879 1.976 7.823 1.00 0.00 H new ATOM 0 HG1 THR A 901 9.588 1.579 6.570 1.00 0.00 H new ATOM 0 HG21 THR A 901 7.762 -0.431 7.294 1.00 0.00 H new ATOM 0 HG22 THR A 901 6.143 0.270 7.532 1.00 0.00 H new ATOM 0 HG23 THR A 901 6.734 -0.068 5.887 1.00 0.00 H new ATOM 244 N GLY A 902 7.858 4.302 4.984 1.00 0.00 N ATOM 245 CA GLY A 902 8.514 5.580 4.775 1.00 0.00 C ATOM 246 C GLY A 902 9.710 5.473 3.851 1.00 0.00 C ATOM 247 O GLY A 902 10.246 6.486 3.399 1.00 0.00 O ATOM 0 H GLY A 902 7.907 3.661 4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 902 7.798 6.288 4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 902 8.836 5.981 5.736 1.00 0.00 H new ATOM 251 N TYR A 903 10.132 4.245 3.570 1.00 0.00 N ATOM 252 CA TYR A 903 11.275 4.011 2.697 1.00 0.00 C ATOM 253 C TYR A 903 10.845 3.977 1.233 1.00 0.00 C ATOM 254 O TYR A 903 9.751 3.519 0.906 1.00 0.00 O ATOM 255 CB TYR A 903 11.965 2.697 3.067 1.00 0.00 C ATOM 256 CG TYR A 903 12.691 2.747 4.393 1.00 0.00 C ATOM 257 CD1 TYR A 903 11.991 2.863 5.587 1.00 0.00 C ATOM 258 CD2 TYR A 903 14.078 2.677 4.451 1.00 0.00 C ATOM 259 CE1 TYR A 903 12.650 2.909 6.800 1.00 0.00 C ATOM 260 CE2 TYR A 903 14.745 2.722 5.660 1.00 0.00 C ATOM 261 CZ TYR A 903 14.027 2.838 6.831 1.00 0.00 C ATOM 262 OH TYR A 903 14.687 2.883 8.038 1.00 0.00 O ATOM 0 H TYR A 903 9.699 3.396 3.935 1.00 0.00 H new ATOM 0 HA TYR A 903 11.977 4.834 2.832 1.00 0.00 H new ATOM 0 HB2 TYR A 903 11.220 1.902 3.100 1.00 0.00 H new ATOM 0 HB3 TYR A 903 12.676 2.436 2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 903 10.913 2.918 5.567 1.00 0.00 H new ATOM 0 HD2 TYR A 903 14.644 2.586 3.536 1.00 0.00 H new ATOM 0 HE1 TYR A 903 12.090 3.000 7.719 1.00 0.00 H new ATOM 0 HE2 TYR A 903 15.823 2.667 5.688 1.00 0.00 H new ATOM 0 HH TYR A 903 15.653 2.820 7.885 1.00 0.00 H new ATOM 272 N PHE A 904 11.716 4.466 0.357 1.00 0.00 N ATOM 273 CA PHE A 904 11.429 4.493 -1.073 1.00 0.00 C ATOM 274 C PHE A 904 12.429 3.639 -1.845 1.00 0.00 C ATOM 275 O PHE A 904 13.192 4.147 -2.666 1.00 0.00 O ATOM 276 CB PHE A 904 11.460 5.932 -1.593 1.00 0.00 C ATOM 277 CG PHE A 904 11.412 6.028 -3.092 1.00 0.00 C ATOM 278 CD1 PHE A 904 10.449 5.341 -3.813 1.00 0.00 C ATOM 279 CD2 PHE A 904 12.331 6.805 -3.779 1.00 0.00 C ATOM 280 CE1 PHE A 904 10.403 5.428 -5.192 1.00 0.00 C ATOM 281 CE2 PHE A 904 12.289 6.896 -5.157 1.00 0.00 C ATOM 282 CZ PHE A 904 11.324 6.206 -5.864 1.00 0.00 C ATOM 0 H PHE A 904 12.626 4.849 0.612 1.00 0.00 H new ATOM 0 HA PHE A 904 10.432 4.080 -1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 904 10.616 6.480 -1.174 1.00 0.00 H new ATOM 0 HB3 PHE A 904 12.366 6.420 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 904 9.726 4.731 -3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 904 13.089 7.346 -3.231 1.00 0.00 H new ATOM 0 HE1 PHE A 904 9.647 4.888 -5.743 1.00 0.00 H new ATOM 0 HE2 PHE A 904 13.010 7.506 -5.681 1.00 0.00 H new ATOM 0 HZ PHE A 904 11.290 6.275 -6.941 1.00 0.00 H new ATOM 292 N SER A 905 12.419 2.337 -1.575 1.00 0.00 N ATOM 293 CA SER A 905 13.328 1.412 -2.241 1.00 0.00 C ATOM 294 C SER A 905 12.729 0.010 -2.300 1.00 0.00 C ATOM 295 O SER A 905 11.709 -0.268 -1.669 1.00 0.00 O ATOM 296 CB SER A 905 14.674 1.373 -1.514 1.00 0.00 C ATOM 297 OG SER A 905 14.550 0.754 -0.245 1.00 0.00 O ATOM 0 H SER A 905 11.792 1.900 -0.900 1.00 0.00 H new ATOM 0 HA SER A 905 13.484 1.766 -3.260 1.00 0.00 H new ATOM 0 HB2 SER A 905 15.401 0.830 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 905 15.055 2.387 -1.392 1.00 0.00 H new ATOM 0 HG SER A 905 15.429 0.438 0.052 1.00 0.00 H new ATOM 303 N ILE A 906 13.370 -0.869 -3.063 1.00 0.00 N ATOM 304 CA ILE A 906 12.902 -2.242 -3.205 1.00 0.00 C ATOM 305 C ILE A 906 13.674 -3.184 -2.287 1.00 0.00 C ATOM 306 O ILE A 906 14.861 -2.981 -2.028 1.00 0.00 O ATOM 307 CB ILE A 906 13.035 -2.736 -4.657 1.00 0.00 C ATOM 308 CG1 ILE A 906 12.095 -1.950 -5.574 1.00 0.00 C ATOM 309 CG2 ILE A 906 12.741 -4.226 -4.740 1.00 0.00 C ATOM 310 CD1 ILE A 906 10.630 -2.232 -5.321 1.00 0.00 C ATOM 0 H ILE A 906 14.215 -0.655 -3.592 1.00 0.00 H new ATOM 0 HA ILE A 906 11.849 -2.246 -2.924 1.00 0.00 H new ATOM 0 HB ILE A 906 14.060 -2.570 -4.989 1.00 0.00 H new ATOM 0 HG12 ILE A 906 12.280 -0.884 -5.443 1.00 0.00 H new ATOM 0 HG13 ILE A 906 12.329 -2.189 -6.612 1.00 0.00 H new ATOM 0 HG21 ILE A 906 12.839 -4.559 -5.773 1.00 0.00 H new ATOM 0 HG22 ILE A 906 13.447 -4.772 -4.114 1.00 0.00 H new ATOM 0 HG23 ILE A 906 11.726 -4.416 -4.392 1.00 0.00 H new ATOM 0 HD11 ILE A 906 10.022 -1.641 -6.006 1.00 0.00 H new ATOM 0 HD12 ILE A 906 10.431 -3.292 -5.481 1.00 0.00 H new ATOM 0 HD13 ILE A 906 10.381 -1.967 -4.294 1.00 0.00 H new ATOM 322 N CYS A 907 12.993 -4.215 -1.798 1.00 0.00 N ATOM 323 CA CYS A 907 13.615 -5.190 -0.910 1.00 0.00 C ATOM 324 C CYS A 907 14.388 -6.237 -1.707 1.00 0.00 C ATOM 325 O CYS A 907 13.807 -6.996 -2.482 1.00 0.00 O ATOM 326 CB CYS A 907 12.553 -5.874 -0.047 1.00 0.00 C ATOM 327 SG CYS A 907 13.232 -6.849 1.334 1.00 0.00 S ATOM 0 H CYS A 907 12.010 -4.397 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 907 14.315 -4.661 -0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 907 11.882 -5.115 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 907 11.953 -6.528 -0.679 1.00 0.00 H new ATOM 0 HG CYS A 907 12.319 -7.658 1.784 1.00 0.00 H new ATOM 332 N ASP A 908 15.702 -6.269 -1.511 1.00 0.00 N ATOM 333 CA ASP A 908 16.556 -7.223 -2.210 1.00 0.00 C ATOM 334 C ASP A 908 16.103 -8.655 -1.944 1.00 0.00 C ATOM 335 O ASP A 908 16.060 -9.482 -2.854 1.00 0.00 O ATOM 336 CB ASP A 908 18.013 -7.047 -1.777 1.00 0.00 C ATOM 337 CG ASP A 908 18.744 -6.015 -2.613 1.00 0.00 C ATOM 338 OD1 ASP A 908 19.327 -6.395 -3.650 1.00 0.00 O ATOM 339 OD2 ASP A 908 18.733 -4.826 -2.230 1.00 0.00 O ATOM 0 H ASP A 908 16.199 -5.646 -0.874 1.00 0.00 H new ATOM 0 HA ASP A 908 16.476 -7.029 -3.280 1.00 0.00 H new ATOM 0 HB2 ASP A 908 18.044 -6.750 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 908 18.530 -8.004 -1.852 1.00 0.00 H new ATOM 344 N ARG A 909 15.766 -8.940 -0.690 1.00 0.00 N ATOM 345 CA ARG A 909 15.318 -10.273 -0.304 1.00 0.00 C ATOM 346 C ARG A 909 14.082 -10.682 -1.099 1.00 0.00 C ATOM 347 O ARG A 909 14.002 -11.799 -1.612 1.00 0.00 O ATOM 348 CB ARG A 909 15.012 -10.317 1.194 1.00 0.00 C ATOM 349 CG ARG A 909 16.207 -9.974 2.070 1.00 0.00 C ATOM 350 CD ARG A 909 16.245 -8.491 2.403 1.00 0.00 C ATOM 351 NE ARG A 909 16.935 -8.231 3.664 1.00 0.00 N ATOM 352 CZ ARG A 909 17.307 -7.020 4.062 1.00 0.00 C ATOM 353 NH1 ARG A 909 17.057 -5.963 3.302 1.00 0.00 N ATOM 354 NH2 ARG A 909 17.930 -6.864 5.223 1.00 0.00 N ATOM 0 H ARG A 909 15.795 -8.266 0.075 1.00 0.00 H new ATOM 0 HA ARG A 909 16.120 -10.977 -0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 909 14.201 -9.622 1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 909 14.655 -11.314 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 909 16.162 -10.554 2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 909 17.127 -10.257 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 909 16.745 -7.951 1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 909 15.227 -8.106 2.461 1.00 0.00 H new ATOM 0 HE ARG A 909 17.142 -9.023 4.272 1.00 0.00 H new ATOM 0 HH11 ARG A 909 16.578 -6.079 2.409 1.00 0.00 H new ATOM 0 HH12 ARG A 909 17.344 -5.034 3.610 1.00 0.00 H new ATOM 0 HH21 ARG A 909 18.124 -7.675 5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 909 18.215 -5.933 5.528 1.00 0.00 H new ATOM 368 N TYR A 910 13.119 -9.772 -1.196 1.00 0.00 N ATOM 369 CA TYR A 910 11.885 -10.039 -1.925 1.00 0.00 C ATOM 370 C TYR A 910 12.153 -10.165 -3.422 1.00 0.00 C ATOM 371 O TYR A 910 11.739 -11.134 -4.059 1.00 0.00 O ATOM 372 CB TYR A 910 10.866 -8.927 -1.670 1.00 0.00 C ATOM 373 CG TYR A 910 9.615 -9.048 -2.511 1.00 0.00 C ATOM 374 CD1 TYR A 910 8.564 -9.865 -2.113 1.00 0.00 C ATOM 375 CD2 TYR A 910 9.484 -8.346 -3.702 1.00 0.00 C ATOM 376 CE1 TYR A 910 7.419 -9.979 -2.878 1.00 0.00 C ATOM 377 CE2 TYR A 910 8.343 -8.453 -4.473 1.00 0.00 C ATOM 378 CZ TYR A 910 7.313 -9.271 -4.057 1.00 0.00 C ATOM 379 OH TYR A 910 6.175 -9.381 -4.822 1.00 0.00 O ATOM 0 H TYR A 910 13.169 -8.843 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 910 11.478 -10.984 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 910 10.588 -8.935 -0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 910 11.335 -7.963 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 910 8.643 -10.420 -1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 910 10.288 -7.705 -4.031 1.00 0.00 H new ATOM 0 HE1 TYR A 910 6.611 -10.619 -2.555 1.00 0.00 H new ATOM 0 HE2 TYR A 910 8.258 -7.899 -5.396 1.00 0.00 H new ATOM 0 HH TYR A 910 6.261 -8.817 -5.619 1.00 0.00 H new ATOM 389 N MET A 911 12.850 -9.179 -3.976 1.00 0.00 N ATOM 390 CA MET A 911 13.176 -9.179 -5.398 1.00 0.00 C ATOM 391 C MET A 911 13.871 -10.478 -5.796 1.00 0.00 C ATOM 392 O MET A 911 13.586 -11.047 -6.849 1.00 0.00 O ATOM 393 CB MET A 911 14.069 -7.984 -5.739 1.00 0.00 C ATOM 394 CG MET A 911 13.292 -6.736 -6.125 1.00 0.00 C ATOM 395 SD MET A 911 12.467 -6.898 -7.720 1.00 0.00 S ATOM 396 CE MET A 911 10.754 -7.003 -7.206 1.00 0.00 C ATOM 0 H MET A 911 13.200 -8.370 -3.463 1.00 0.00 H new ATOM 0 HA MET A 911 12.245 -9.099 -5.959 1.00 0.00 H new ATOM 0 HB2 MET A 911 14.702 -7.757 -4.881 1.00 0.00 H new ATOM 0 HB3 MET A 911 14.731 -8.258 -6.560 1.00 0.00 H new ATOM 0 HG2 MET A 911 12.549 -6.523 -5.356 1.00 0.00 H new ATOM 0 HG3 MET A 911 13.972 -5.885 -6.157 1.00 0.00 H new ATOM 0 HE1 MET A 911 10.116 -6.568 -7.975 1.00 0.00 H new ATOM 0 HE2 MET A 911 10.482 -8.048 -7.057 1.00 0.00 H new ATOM 0 HE3 MET A 911 10.620 -6.457 -6.272 1.00 0.00 H new ATOM 406 N ASN A 912 14.783 -10.940 -4.947 1.00 0.00 N ATOM 407 CA ASN A 912 15.519 -12.171 -5.212 1.00 0.00 C ATOM 408 C ASN A 912 14.571 -13.363 -5.298 1.00 0.00 C ATOM 409 O ASN A 912 14.722 -14.229 -6.160 1.00 0.00 O ATOM 410 CB ASN A 912 16.561 -12.412 -4.118 1.00 0.00 C ATOM 411 CG ASN A 912 17.908 -11.803 -4.458 1.00 0.00 C ATOM 412 OD1 ASN A 912 18.639 -12.319 -5.303 1.00 0.00 O ATOM 413 ND2 ASN A 912 18.241 -10.699 -3.799 1.00 0.00 N ATOM 0 H ASN A 912 15.030 -10.481 -4.070 1.00 0.00 H new ATOM 0 HA ASN A 912 16.027 -12.063 -6.171 1.00 0.00 H new ATOM 0 HB2 ASN A 912 16.202 -11.991 -3.179 1.00 0.00 H new ATOM 0 HB3 ASN A 912 16.679 -13.484 -3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 912 19.135 -10.244 -3.985 1.00 0.00 H new ATOM 0 HD22 ASN A 912 17.603 -10.306 -3.107 1.00 0.00 H new ATOM 420 N GLY A 913 13.593 -13.401 -4.399 1.00 0.00 N ATOM 421 CA GLY A 913 12.634 -14.491 -4.391 1.00 0.00 C ATOM 422 C GLY A 913 11.743 -14.470 -3.165 1.00 0.00 C ATOM 423 O GLY A 913 10.528 -14.300 -3.273 1.00 0.00 O ATOM 0 H GLY A 913 13.447 -12.697 -3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 913 12.016 -14.433 -5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 913 13.168 -15.441 -4.432 1.00 0.00 H new ATOM 427 N THR A 914 12.346 -14.645 -1.993 1.00 0.00 N ATOM 428 CA THR A 914 11.600 -14.648 -0.742 1.00 0.00 C ATOM 429 C THR A 914 12.204 -13.674 0.262 1.00 0.00 C ATOM 430 O THR A 914 13.425 -13.533 0.349 1.00 0.00 O ATOM 431 CB THR A 914 11.561 -16.055 -0.115 1.00 0.00 C ATOM 432 OG1 THR A 914 10.790 -16.032 1.092 1.00 0.00 O ATOM 433 CG2 THR A 914 12.966 -16.553 0.184 1.00 0.00 C ATOM 0 H THR A 914 13.350 -14.787 -1.885 1.00 0.00 H new ATOM 0 HA THR A 914 10.583 -14.335 -0.980 1.00 0.00 H new ATOM 0 HB THR A 914 11.096 -16.735 -0.829 1.00 0.00 H new ATOM 0 HG1 THR A 914 10.768 -16.930 1.484 1.00 0.00 H new ATOM 0 HG21 THR A 914 12.913 -17.548 0.626 1.00 0.00 H new ATOM 0 HG22 THR A 914 13.541 -16.597 -0.741 1.00 0.00 H new ATOM 0 HG23 THR A 914 13.453 -15.872 0.882 1.00 0.00 H new ATOM 441 N CYS A 915 11.344 -13.002 1.020 1.00 0.00 N ATOM 442 CA CYS A 915 11.792 -12.040 2.019 1.00 0.00 C ATOM 443 C CYS A 915 11.428 -12.506 3.426 1.00 0.00 C ATOM 444 O CYS A 915 10.372 -13.096 3.657 1.00 0.00 O ATOM 445 CB CYS A 915 11.175 -10.667 1.749 1.00 0.00 C ATOM 446 SG CYS A 915 11.120 -9.576 3.207 1.00 0.00 S ATOM 0 H CYS A 915 10.331 -13.107 0.961 1.00 0.00 H new ATOM 0 HA CYS A 915 12.877 -11.963 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 915 11.744 -10.174 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 915 10.161 -10.804 1.373 1.00 0.00 H new ATOM 0 HG CYS A 915 10.581 -8.439 2.878 1.00 0.00 H new ATOM 451 N PRO A 916 12.321 -12.236 4.389 1.00 0.00 N ATOM 452 CA PRO A 916 12.116 -12.618 5.789 1.00 0.00 C ATOM 453 C PRO A 916 11.008 -11.808 6.454 1.00 0.00 C ATOM 454 O PRO A 916 10.114 -12.367 7.089 1.00 0.00 O ATOM 455 CB PRO A 916 13.466 -12.313 6.442 1.00 0.00 C ATOM 456 CG PRO A 916 14.071 -11.255 5.585 1.00 0.00 C ATOM 457 CD PRO A 916 13.601 -11.537 4.185 1.00 0.00 C ATOM 0 HA PRO A 916 11.806 -13.658 5.886 1.00 0.00 H new ATOM 0 HB2 PRO A 916 13.340 -11.967 7.468 1.00 0.00 H new ATOM 0 HB3 PRO A 916 14.097 -13.201 6.480 1.00 0.00 H new ATOM 0 HG2 PRO A 916 13.757 -10.263 5.910 1.00 0.00 H new ATOM 0 HG3 PRO A 916 15.159 -11.280 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 916 13.471 -10.619 3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 916 14.314 -12.155 3.639 1.00 0.00 H new ATOM 465 N GLU A 917 11.073 -10.489 6.303 1.00 0.00 N ATOM 466 CA GLU A 917 10.075 -9.603 6.891 1.00 0.00 C ATOM 467 C GLU A 917 8.665 -10.048 6.514 1.00 0.00 C ATOM 468 O GLU A 917 7.870 -10.426 7.374 1.00 0.00 O ATOM 469 CB GLU A 917 10.307 -8.162 6.432 1.00 0.00 C ATOM 470 CG GLU A 917 11.640 -7.587 6.883 1.00 0.00 C ATOM 471 CD GLU A 917 11.795 -7.586 8.391 1.00 0.00 C ATOM 472 OE1 GLU A 917 11.107 -6.785 9.058 1.00 0.00 O ATOM 473 OE2 GLU A 917 12.604 -8.387 8.904 1.00 0.00 O ATOM 0 H GLU A 917 11.806 -10.011 5.779 1.00 0.00 H new ATOM 0 HA GLU A 917 10.176 -9.652 7.975 1.00 0.00 H new ATOM 0 HB2 GLU A 917 10.253 -8.123 5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 917 9.502 -7.534 6.814 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.450 -8.166 6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 917 11.736 -6.567 6.511 1.00 0.00 H new ATOM 480 N GLY A 918 8.361 -9.998 5.220 1.00 0.00 N ATOM 481 CA GLY A 918 7.047 -10.397 4.751 1.00 0.00 C ATOM 482 C GLY A 918 6.129 -9.213 4.520 1.00 0.00 C ATOM 483 O GLY A 918 6.284 -8.481 3.543 1.00 0.00 O ATOM 0 H GLY A 918 9.001 -9.688 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 918 7.151 -10.958 3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 918 6.593 -11.068 5.480 1.00 0.00 H new ATOM 487 N ASN A 919 5.170 -9.024 5.420 1.00 0.00 N ATOM 488 CA ASN A 919 4.222 -7.921 5.308 1.00 0.00 C ATOM 489 C ASN A 919 4.656 -6.741 6.172 1.00 0.00 C ATOM 490 O ASN A 919 4.455 -5.583 5.805 1.00 0.00 O ATOM 491 CB ASN A 919 2.822 -8.381 5.718 1.00 0.00 C ATOM 492 CG ASN A 919 2.704 -8.612 7.212 1.00 0.00 C ATOM 493 OD1 ASN A 919 2.412 -7.689 7.973 1.00 0.00 O ATOM 494 ND2 ASN A 919 2.932 -9.848 7.640 1.00 0.00 N ATOM 0 H ASN A 919 5.028 -9.620 6.235 1.00 0.00 H new ATOM 0 HA ASN A 919 4.200 -7.597 4.267 1.00 0.00 H new ATOM 0 HB2 ASN A 919 2.092 -7.633 5.410 1.00 0.00 H new ATOM 0 HB3 ASN A 919 2.576 -9.302 5.190 1.00 0.00 H new ATOM 0 HD21 ASN A 919 2.868 -10.063 8.635 1.00 0.00 H new ATOM 0 HD22 ASN A 919 3.171 -10.582 6.974 1.00 0.00 H new ATOM 501 N SER A 920 5.253 -7.044 7.321 1.00 0.00 N ATOM 502 CA SER A 920 5.712 -6.009 8.239 1.00 0.00 C ATOM 503 C SER A 920 7.103 -5.516 7.850 1.00 0.00 C ATOM 504 O SER A 920 7.889 -5.102 8.703 1.00 0.00 O ATOM 505 CB SER A 920 5.730 -6.541 9.673 1.00 0.00 C ATOM 506 OG SER A 920 5.506 -5.498 10.607 1.00 0.00 O ATOM 0 H SER A 920 5.430 -7.997 7.638 1.00 0.00 H new ATOM 0 HA SER A 920 5.018 -5.171 8.179 1.00 0.00 H new ATOM 0 HB2 SER A 920 4.964 -7.308 9.789 1.00 0.00 H new ATOM 0 HB3 SER A 920 6.690 -7.015 9.876 1.00 0.00 H new ATOM 0 HG SER A 920 5.521 -5.864 11.516 1.00 0.00 H new ATOM 512 N CYS A 921 7.400 -5.563 6.556 1.00 0.00 N ATOM 513 CA CYS A 921 8.695 -5.123 6.051 1.00 0.00 C ATOM 514 C CYS A 921 8.710 -3.612 5.837 1.00 0.00 C ATOM 515 O CYS A 921 7.662 -2.985 5.683 1.00 0.00 O ATOM 516 CB CYS A 921 9.025 -5.838 4.740 1.00 0.00 C ATOM 517 SG CYS A 921 10.777 -5.730 4.254 1.00 0.00 S ATOM 0 H CYS A 921 6.761 -5.902 5.837 1.00 0.00 H new ATOM 0 HA CYS A 921 9.451 -5.375 6.794 1.00 0.00 H new ATOM 0 HB2 CYS A 921 8.749 -6.888 4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 921 8.412 -5.416 3.944 1.00 0.00 H new ATOM 0 HG CYS A 921 10.861 -5.550 2.969 1.00 0.00 H new ATOM 522 N LYS A 922 9.906 -3.033 5.829 1.00 0.00 N ATOM 523 CA LYS A 922 10.060 -1.597 5.632 1.00 0.00 C ATOM 524 C LYS A 922 10.377 -1.278 4.174 1.00 0.00 C ATOM 525 O LYS A 922 10.160 -0.158 3.713 1.00 0.00 O ATOM 526 CB LYS A 922 11.169 -1.054 6.536 1.00 0.00 C ATOM 527 CG LYS A 922 12.553 -1.564 6.174 1.00 0.00 C ATOM 528 CD LYS A 922 13.642 -0.649 6.710 1.00 0.00 C ATOM 529 CE LYS A 922 15.001 -1.333 6.695 1.00 0.00 C ATOM 530 NZ LYS A 922 15.121 -2.353 7.773 1.00 0.00 N ATOM 0 H LYS A 922 10.783 -3.537 5.957 1.00 0.00 H new ATOM 0 HA LYS A 922 9.117 -1.117 5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 922 11.167 0.035 6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 922 10.950 -1.325 7.569 1.00 0.00 H new ATOM 0 HG2 LYS A 922 12.689 -2.568 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 922 12.642 -1.641 5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 922 13.684 0.260 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 922 13.397 -0.347 7.728 1.00 0.00 H new ATOM 0 HE2 LYS A 922 15.158 -1.808 5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 922 15.785 -0.585 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 922 16.111 -2.662 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 922 14.815 -1.940 8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 922 14.520 -3.171 7.545 1.00 0.00 H new ATOM 544 N PHE A 923 10.888 -2.271 3.454 1.00 0.00 N ATOM 545 CA PHE A 923 11.234 -2.096 2.048 1.00 0.00 C ATOM 546 C PHE A 923 10.048 -2.437 1.150 1.00 0.00 C ATOM 547 O PHE A 923 9.054 -3.004 1.605 1.00 0.00 O ATOM 548 CB PHE A 923 12.433 -2.973 1.683 1.00 0.00 C ATOM 549 CG PHE A 923 13.753 -2.383 2.090 1.00 0.00 C ATOM 550 CD1 PHE A 923 14.052 -1.060 1.809 1.00 0.00 C ATOM 551 CD2 PHE A 923 14.695 -3.152 2.755 1.00 0.00 C ATOM 552 CE1 PHE A 923 15.266 -0.513 2.183 1.00 0.00 C ATOM 553 CE2 PHE A 923 15.909 -2.611 3.132 1.00 0.00 C ATOM 554 CZ PHE A 923 16.196 -1.291 2.844 1.00 0.00 C ATOM 0 H PHE A 923 11.072 -3.205 3.821 1.00 0.00 H new ATOM 0 HA PHE A 923 11.497 -1.050 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 923 12.318 -3.948 2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 923 12.436 -3.141 0.606 1.00 0.00 H new ATOM 0 HD1 PHE A 923 13.328 -0.448 1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 923 14.478 -4.185 2.981 1.00 0.00 H new ATOM 0 HE1 PHE A 923 15.486 0.520 1.959 1.00 0.00 H new ATOM 0 HE2 PHE A 923 16.634 -3.220 3.652 1.00 0.00 H new ATOM 0 HZ PHE A 923 17.146 -0.868 3.135 1.00 0.00 H new ATOM 564 N ALA A 924 10.161 -2.087 -0.127 1.00 0.00 N ATOM 565 CA ALA A 924 9.100 -2.357 -1.089 1.00 0.00 C ATOM 566 C ALA A 924 9.169 -3.794 -1.595 1.00 0.00 C ATOM 567 O ALA A 924 10.254 -4.325 -1.838 1.00 0.00 O ATOM 568 CB ALA A 924 9.183 -1.381 -2.254 1.00 0.00 C ATOM 0 H ALA A 924 10.976 -1.616 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 924 8.143 -2.223 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 924 8.385 -1.594 -2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 924 9.076 -0.362 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 924 10.148 -1.487 -2.750 1.00 0.00 H new ATOM 574 N HIS A 925 8.007 -4.419 -1.751 1.00 0.00 N ATOM 575 CA HIS A 925 7.936 -5.796 -2.228 1.00 0.00 C ATOM 576 C HIS A 925 7.340 -5.855 -3.631 1.00 0.00 C ATOM 577 O HIS A 925 6.153 -6.132 -3.800 1.00 0.00 O ATOM 578 CB HIS A 925 7.102 -6.647 -1.270 1.00 0.00 C ATOM 579 CG HIS A 925 7.866 -7.124 -0.073 1.00 0.00 C ATOM 580 ND1 HIS A 925 7.446 -8.172 0.719 1.00 0.00 N ATOM 581 CD2 HIS A 925 9.030 -6.692 0.464 1.00 0.00 C ATOM 582 CE1 HIS A 925 8.318 -8.362 1.693 1.00 0.00 C ATOM 583 NE2 HIS A 925 9.289 -7.477 1.561 1.00 0.00 N ATOM 0 H HIS A 925 7.101 -3.994 -1.554 1.00 0.00 H new ATOM 0 HA HIS A 925 8.950 -6.194 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 925 6.243 -6.066 -0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 925 6.712 -7.510 -1.809 1.00 0.00 H new ATOM 0 HD1 HIS A 925 6.595 -8.716 0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 925 9.642 -5.881 0.098 1.00 0.00 H new ATOM 0 HE1 HIS A 925 8.249 -9.113 2.466 1.00 0.00 H new ATOM 591 N GLY A 926 8.172 -5.591 -4.634 1.00 0.00 N ATOM 592 CA GLY A 926 7.708 -5.619 -6.009 1.00 0.00 C ATOM 593 C GLY A 926 7.659 -4.238 -6.632 1.00 0.00 C ATOM 594 O GLY A 926 7.105 -3.307 -6.049 1.00 0.00 O ATOM 0 H GLY A 926 9.158 -5.358 -4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 926 8.366 -6.257 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 926 6.715 -6.066 -6.045 1.00 0.00 H new ATOM 598 N ASN A 927 8.242 -4.105 -7.819 1.00 0.00 N ATOM 599 CA ASN A 927 8.263 -2.827 -8.521 1.00 0.00 C ATOM 600 C ASN A 927 6.889 -2.164 -8.487 1.00 0.00 C ATOM 601 O ASN A 927 6.746 -1.033 -8.024 1.00 0.00 O ATOM 602 CB ASN A 927 8.711 -3.024 -9.970 1.00 0.00 C ATOM 603 CG ASN A 927 7.811 -3.980 -10.728 1.00 0.00 C ATOM 604 OD1 ASN A 927 6.769 -3.586 -11.252 1.00 0.00 O ATOM 605 ND2 ASN A 927 8.210 -5.245 -10.790 1.00 0.00 N ATOM 0 H ASN A 927 8.706 -4.866 -8.315 1.00 0.00 H new ATOM 0 HA ASN A 927 8.974 -2.175 -8.014 1.00 0.00 H new ATOM 0 HB2 ASN A 927 8.722 -2.060 -10.478 1.00 0.00 H new ATOM 0 HB3 ASN A 927 9.733 -3.403 -9.983 1.00 0.00 H new ATOM 0 HD21 ASN A 927 7.645 -5.934 -11.287 1.00 0.00 H new ATOM 0 HD22 ASN A 927 9.081 -5.528 -10.341 1.00 0.00 H new ATOM 612 N ALA A 928 5.882 -2.877 -8.981 1.00 0.00 N ATOM 613 CA ALA A 928 4.520 -2.360 -9.005 1.00 0.00 C ATOM 614 C ALA A 928 4.114 -1.818 -7.639 1.00 0.00 C ATOM 615 O ALA A 928 3.513 -0.749 -7.539 1.00 0.00 O ATOM 616 CB ALA A 928 3.552 -3.445 -9.453 1.00 0.00 C ATOM 0 H ALA A 928 5.984 -3.814 -9.370 1.00 0.00 H new ATOM 0 HA ALA A 928 4.483 -1.537 -9.719 1.00 0.00 H new ATOM 0 HB1 ALA A 928 2.538 -3.045 -9.466 1.00 0.00 H new ATOM 0 HB2 ALA A 928 3.822 -3.783 -10.453 1.00 0.00 H new ATOM 0 HB3 ALA A 928 3.601 -4.285 -8.760 1.00 0.00 H new ATOM 622 N GLU A 929 4.446 -2.564 -6.589 1.00 0.00 N ATOM 623 CA GLU A 929 4.113 -2.157 -5.229 1.00 0.00 C ATOM 624 C GLU A 929 4.699 -0.784 -4.913 1.00 0.00 C ATOM 625 O GLU A 929 4.014 0.088 -4.377 1.00 0.00 O ATOM 626 CB GLU A 929 4.631 -3.188 -4.224 1.00 0.00 C ATOM 627 CG GLU A 929 3.922 -3.138 -2.881 1.00 0.00 C ATOM 628 CD GLU A 929 4.387 -4.228 -1.934 1.00 0.00 C ATOM 629 OE1 GLU A 929 4.230 -5.418 -2.278 1.00 0.00 O ATOM 630 OE2 GLU A 929 4.908 -3.891 -0.851 1.00 0.00 O ATOM 0 H GLU A 929 4.944 -3.452 -6.654 1.00 0.00 H new ATOM 0 HA GLU A 929 3.028 -2.096 -5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 929 4.518 -4.186 -4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 929 5.698 -3.027 -4.068 1.00 0.00 H new ATOM 0 HG2 GLU A 929 4.093 -2.165 -2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 929 2.848 -3.232 -3.038 1.00 0.00 H new ATOM 637 N LEU A 930 5.971 -0.599 -5.248 1.00 0.00 N ATOM 638 CA LEU A 930 6.652 0.668 -5.000 1.00 0.00 C ATOM 639 C LEU A 930 5.886 1.829 -5.626 1.00 0.00 C ATOM 640 O LEU A 930 5.607 2.830 -4.966 1.00 0.00 O ATOM 641 CB LEU A 930 8.076 0.622 -5.557 1.00 0.00 C ATOM 642 CG LEU A 930 8.940 1.855 -5.291 1.00 0.00 C ATOM 643 CD1 LEU A 930 9.459 1.845 -3.862 1.00 0.00 C ATOM 644 CD2 LEU A 930 10.095 1.919 -6.280 1.00 0.00 C ATOM 0 H LEU A 930 6.552 -1.310 -5.692 1.00 0.00 H new ATOM 0 HA LEU A 930 6.695 0.824 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 930 8.581 -0.248 -5.138 1.00 0.00 H new ATOM 0 HB3 LEU A 930 8.019 0.469 -6.635 1.00 0.00 H new ATOM 0 HG LEU A 930 8.323 2.744 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 930 10.072 2.730 -3.691 1.00 0.00 H new ATOM 0 HD12 LEU A 930 8.617 1.847 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 930 10.060 0.951 -3.700 1.00 0.00 H new ATOM 0 HD21 LEU A 930 10.700 2.803 -6.076 1.00 0.00 H new ATOM 0 HD22 LEU A 930 10.711 1.026 -6.178 1.00 0.00 H new ATOM 0 HD23 LEU A 930 9.702 1.974 -7.295 1.00 0.00 H new ATOM 656 N HIS A 931 5.546 1.686 -6.903 1.00 0.00 N ATOM 657 CA HIS A 931 4.809 2.723 -7.618 1.00 0.00 C ATOM 658 C HIS A 931 3.718 3.320 -6.735 1.00 0.00 C ATOM 659 O HIS A 931 3.618 4.539 -6.595 1.00 0.00 O ATOM 660 CB HIS A 931 4.192 2.151 -8.895 1.00 0.00 C ATOM 661 CG HIS A 931 5.186 1.480 -9.792 1.00 0.00 C ATOM 662 ND1 HIS A 931 4.827 0.590 -10.782 1.00 0.00 N ATOM 663 CD2 HIS A 931 6.536 1.576 -9.846 1.00 0.00 C ATOM 664 CE1 HIS A 931 5.912 0.166 -11.405 1.00 0.00 C ATOM 665 NE2 HIS A 931 6.962 0.749 -10.856 1.00 0.00 N ATOM 0 H HIS A 931 5.769 0.863 -7.464 1.00 0.00 H new ATOM 0 HA HIS A 931 5.510 3.514 -7.885 1.00 0.00 H new ATOM 0 HB2 HIS A 931 3.417 1.434 -8.625 1.00 0.00 H new ATOM 0 HB3 HIS A 931 3.704 2.956 -9.445 1.00 0.00 H new ATOM 0 HD2 HIS A 931 7.161 2.189 -9.213 1.00 0.00 H new ATOM 0 HE1 HIS A 931 5.936 -0.538 -12.224 1.00 0.00 H new ATOM 0 HE2 HIS A 931 7.932 0.608 -11.137 1.00 0.00 H new ATOM 673 N GLU A 932 2.901 2.454 -6.143 1.00 0.00 N ATOM 674 CA GLU A 932 1.816 2.898 -5.276 1.00 0.00 C ATOM 675 C GLU A 932 2.363 3.485 -3.978 1.00 0.00 C ATOM 676 O GLU A 932 1.850 4.482 -3.471 1.00 0.00 O ATOM 677 CB GLU A 932 0.874 1.733 -4.964 1.00 0.00 C ATOM 678 CG GLU A 932 0.231 1.124 -6.198 1.00 0.00 C ATOM 679 CD GLU A 932 -0.094 2.158 -7.258 1.00 0.00 C ATOM 680 OE1 GLU A 932 0.850 2.792 -7.776 1.00 0.00 O ATOM 681 OE2 GLU A 932 -1.290 2.334 -7.570 1.00 0.00 O ATOM 0 H GLU A 932 2.970 1.442 -6.248 1.00 0.00 H new ATOM 0 HA GLU A 932 1.260 3.675 -5.801 1.00 0.00 H new ATOM 0 HB2 GLU A 932 1.430 0.959 -4.435 1.00 0.00 H new ATOM 0 HB3 GLU A 932 0.091 2.080 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 932 0.901 0.375 -6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 932 -0.684 0.606 -5.908 1.00 0.00 H new ATOM 688 N TRP A 933 3.407 2.859 -3.446 1.00 0.00 N ATOM 689 CA TRP A 933 4.023 3.319 -2.207 1.00 0.00 C ATOM 690 C TRP A 933 4.482 4.768 -2.332 1.00 0.00 C ATOM 691 O TRP A 933 4.398 5.538 -1.376 1.00 0.00 O ATOM 692 CB TRP A 933 5.210 2.426 -1.841 1.00 0.00 C ATOM 693 CG TRP A 933 4.834 1.265 -0.971 1.00 0.00 C ATOM 694 CD1 TRP A 933 3.599 0.692 -0.858 1.00 0.00 C ATOM 695 CD2 TRP A 933 5.698 0.538 -0.091 1.00 0.00 C ATOM 696 NE1 TRP A 933 3.644 -0.348 0.040 1.00 0.00 N ATOM 697 CE2 TRP A 933 4.920 -0.463 0.524 1.00 0.00 C ATOM 698 CE3 TRP A 933 7.053 0.634 0.237 1.00 0.00 C ATOM 699 CZ2 TRP A 933 5.455 -1.358 1.446 1.00 0.00 C ATOM 700 CZ3 TRP A 933 7.582 -0.255 1.153 1.00 0.00 C ATOM 701 CH2 TRP A 933 6.784 -1.241 1.748 1.00 0.00 C ATOM 0 H TRP A 933 3.844 2.032 -3.853 1.00 0.00 H new ATOM 0 HA TRP A 933 3.275 3.261 -1.416 1.00 0.00 H new ATOM 0 HB2 TRP A 933 5.669 2.051 -2.756 1.00 0.00 H new ATOM 0 HB3 TRP A 933 5.962 3.026 -1.329 1.00 0.00 H new ATOM 0 HD1 TRP A 933 2.717 1.009 -1.395 1.00 0.00 H new ATOM 0 HE1 TRP A 933 2.855 -0.938 0.303 1.00 0.00 H new ATOM 0 HE3 TRP A 933 7.676 1.390 -0.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 933 4.842 -2.118 1.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 933 8.628 -0.189 1.415 1.00 0.00 H new ATOM 0 HH2 TRP A 933 7.227 -1.922 2.459 1.00 0.00 H new ATOM 712 N GLU A 934 4.965 5.131 -3.516 1.00 0.00 N ATOM 713 CA GLU A 934 5.437 6.489 -3.763 1.00 0.00 C ATOM 714 C GLU A 934 4.308 7.499 -3.580 1.00 0.00 C ATOM 715 O GLU A 934 4.522 8.597 -3.067 1.00 0.00 O ATOM 716 CB GLU A 934 6.012 6.603 -5.177 1.00 0.00 C ATOM 717 CG GLU A 934 7.234 5.729 -5.408 1.00 0.00 C ATOM 718 CD GLU A 934 7.457 5.415 -6.875 1.00 0.00 C ATOM 719 OE1 GLU A 934 7.033 6.225 -7.725 1.00 0.00 O ATOM 720 OE2 GLU A 934 8.055 4.360 -7.171 1.00 0.00 O ATOM 0 H GLU A 934 5.040 4.505 -4.318 1.00 0.00 H new ATOM 0 HA GLU A 934 6.221 6.711 -3.039 1.00 0.00 H new ATOM 0 HB2 GLU A 934 5.240 6.332 -5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 934 6.277 7.643 -5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 934 8.116 6.231 -5.009 1.00 0.00 H new ATOM 0 HG3 GLU A 934 7.120 4.797 -4.854 1.00 0.00 H new ATOM 727 N GLU A 935 3.106 7.118 -4.002 1.00 0.00 N ATOM 728 CA GLU A 935 1.944 7.992 -3.885 1.00 0.00 C ATOM 729 C GLU A 935 1.345 7.915 -2.484 1.00 0.00 C ATOM 730 O GLU A 935 1.004 8.937 -1.887 1.00 0.00 O ATOM 731 CB GLU A 935 0.887 7.613 -4.925 1.00 0.00 C ATOM 732 CG GLU A 935 1.197 8.125 -6.322 1.00 0.00 C ATOM 733 CD GLU A 935 0.864 9.594 -6.492 1.00 0.00 C ATOM 734 OE1 GLU A 935 -0.072 10.073 -5.819 1.00 0.00 O ATOM 735 OE2 GLU A 935 1.542 10.266 -7.298 1.00 0.00 O ATOM 0 H GLU A 935 2.912 6.211 -4.427 1.00 0.00 H new ATOM 0 HA GLU A 935 2.271 9.016 -4.066 1.00 0.00 H new ATOM 0 HB2 GLU A 935 0.794 6.527 -4.957 1.00 0.00 H new ATOM 0 HB3 GLU A 935 -0.079 8.006 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 935 2.254 7.969 -6.536 1.00 0.00 H new ATOM 0 HG3 GLU A 935 0.635 7.542 -7.052 1.00 0.00 H new ATOM 742 N ARG A 936 1.219 6.698 -1.966 1.00 0.00 N ATOM 743 CA ARG A 936 0.660 6.487 -0.636 1.00 0.00 C ATOM 744 C ARG A 936 1.308 7.423 0.381 1.00 0.00 C ATOM 745 O ARG A 936 0.623 8.188 1.060 1.00 0.00 O ATOM 746 CB ARG A 936 0.853 5.033 -0.202 1.00 0.00 C ATOM 747 CG ARG A 936 -0.029 4.051 -0.956 1.00 0.00 C ATOM 748 CD ARG A 936 -0.104 2.710 -0.242 1.00 0.00 C ATOM 749 NE ARG A 936 -1.384 2.042 -0.466 1.00 0.00 N ATOM 750 CZ ARG A 936 -1.798 0.993 0.235 1.00 0.00 C ATOM 751 NH1 ARG A 936 -1.037 0.494 1.199 1.00 0.00 N ATOM 752 NH2 ARG A 936 -2.975 0.440 -0.028 1.00 0.00 N ATOM 0 H ARG A 936 1.497 5.843 -2.447 1.00 0.00 H new ATOM 0 HA ARG A 936 -0.407 6.707 -0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 936 1.897 4.755 -0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 936 0.645 4.950 0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 936 -1.032 4.466 -1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 936 0.363 3.907 -1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 936 0.706 2.068 -0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 936 0.045 2.860 0.827 1.00 0.00 H new ATOM 0 HE ARG A 936 -1.993 2.401 -1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 936 -0.131 0.916 1.404 1.00 0.00 H new ATOM 0 HH12 ARG A 936 -1.357 -0.312 1.736 1.00 0.00 H new ATOM 0 HH21 ARG A 936 -3.563 0.821 -0.769 1.00 0.00 H new ATOM 0 HH22 ARG A 936 -3.292 -0.366 0.511 1.00 0.00 H new ATOM 766 N ARG A 937 2.631 7.355 0.480 1.00 0.00 N ATOM 767 CA ARG A 937 3.371 8.194 1.415 1.00 0.00 C ATOM 768 C ARG A 937 3.338 9.656 0.977 1.00 0.00 C ATOM 769 O ARG A 937 2.901 10.529 1.726 1.00 0.00 O ATOM 770 CB ARG A 937 4.820 7.717 1.525 1.00 0.00 C ATOM 771 CG ARG A 937 5.474 8.056 2.855 1.00 0.00 C ATOM 772 CD ARG A 937 5.987 9.487 2.874 1.00 0.00 C ATOM 773 NE ARG A 937 7.090 9.686 1.938 1.00 0.00 N ATOM 774 CZ ARG A 937 7.674 10.861 1.729 1.00 0.00 C ATOM 775 NH1 ARG A 937 7.262 11.936 2.387 1.00 0.00 N ATOM 776 NH2 ARG A 937 8.672 10.962 0.861 1.00 0.00 N ATOM 0 H ARG A 937 3.213 6.728 -0.076 1.00 0.00 H new ATOM 0 HA ARG A 937 2.894 8.114 2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 937 4.850 6.637 1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 937 5.403 8.163 0.719 1.00 0.00 H new ATOM 0 HG2 ARG A 937 4.755 7.915 3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 937 6.300 7.370 3.041 1.00 0.00 H new ATOM 0 HD2 ARG A 937 5.173 10.167 2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 937 6.317 9.740 3.882 1.00 0.00 H new ATOM 0 HE ARG A 937 7.431 8.879 1.416 1.00 0.00 H new ATOM 0 HH11 ARG A 937 6.495 11.862 3.055 1.00 0.00 H new ATOM 0 HH12 ARG A 937 7.712 12.837 2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 937 8.992 10.137 0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 937 9.120 11.865 0.701 1.00 0.00 H new ATOM 790 N ASP A 938 3.804 9.914 -0.241 1.00 0.00 N ATOM 791 CA ASP A 938 3.827 11.269 -0.779 1.00 0.00 C ATOM 792 C ASP A 938 2.540 12.012 -0.435 1.00 0.00 C ATOM 793 O ASP A 938 2.573 13.168 -0.014 1.00 0.00 O ATOM 794 CB ASP A 938 4.022 11.235 -2.296 1.00 0.00 C ATOM 795 CG ASP A 938 5.461 10.966 -2.689 1.00 0.00 C ATOM 796 OD1 ASP A 938 6.097 10.098 -2.056 1.00 0.00 O ATOM 797 OD2 ASP A 938 5.951 11.624 -3.630 1.00 0.00 O ATOM 0 H ASP A 938 4.171 9.203 -0.874 1.00 0.00 H new ATOM 0 HA ASP A 938 4.664 11.800 -0.325 1.00 0.00 H new ATOM 0 HB2 ASP A 938 3.381 10.464 -2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 938 3.704 12.187 -2.722 1.00 0.00 H new