USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 221 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 88 SER OG : rot 180:sc= -0.0291 USER MOD Set 1.2: A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 123:sc= 0.553 USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 86 CYS SG : rot -41:sc= 1.37 USER MOD Single : A 95 GLN : amide:sc= 0.467 K(o=0.47,f=-0.2) USER MOD Single : A 96 HIS : no HD1:sc= -6.3 K(o=-6.3,f=-6.9!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.424 X(o=-0.42,f=-0.54) USER MOD Single : A 102 TYR OH : rot -100:sc= 1.41 USER MOD Single : A 106 ASN : amide:sc= -0.574 X(o=-0.57,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.749 1.826 -13.858 1.00 0.00 N ATOM 196 CA LYS A 77 -0.308 2.050 -13.866 1.00 0.00 C ATOM 197 C LYS A 77 0.172 2.541 -12.504 1.00 0.00 C ATOM 198 O LYS A 77 -0.406 3.462 -11.926 1.00 0.00 O ATOM 199 CB LYS A 77 0.064 3.064 -14.951 1.00 0.00 C ATOM 200 CG LYS A 77 1.067 2.531 -15.963 1.00 0.00 C ATOM 201 CD LYS A 77 0.614 2.791 -17.392 1.00 0.00 C ATOM 202 CE LYS A 77 -0.414 1.766 -17.845 1.00 0.00 C ATOM 203 NZ LYS A 77 -1.024 2.133 -19.153 1.00 0.00 N ATOM 0 HA LYS A 77 0.183 1.102 -14.083 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.841 3.371 -15.476 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.476 3.955 -14.478 1.00 0.00 H new ATOM 0 HG2 LYS A 77 2.037 3.001 -15.797 1.00 0.00 H new ATOM 0 HG3 LYS A 77 1.202 1.460 -15.813 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.188 3.792 -17.463 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.476 2.763 -18.059 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.060 0.788 -17.927 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.196 1.679 -17.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -1.719 1.410 -19.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.498 3.055 -19.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.281 2.191 -19.878 1.00 0.00 H new ATOM 217 N PHE A 78 1.232 1.921 -11.995 1.00 0.00 N ATOM 218 CA PHE A 78 1.789 2.297 -10.699 1.00 0.00 C ATOM 219 C PHE A 78 3.176 2.912 -10.864 1.00 0.00 C ATOM 220 O PHE A 78 3.752 2.886 -11.951 1.00 0.00 O ATOM 221 CB PHE A 78 1.857 1.079 -9.774 1.00 0.00 C ATOM 222 CG PHE A 78 2.903 0.072 -10.168 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.204 0.191 -9.705 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.586 -0.993 -10.996 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.168 -0.733 -10.062 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.547 -1.920 -11.357 1.00 0.00 C ATOM 227 CZ PHE A 78 4.839 -1.789 -10.888 1.00 0.00 C ATOM 0 H PHE A 78 1.723 1.157 -12.459 1.00 0.00 H new ATOM 0 HA PHE A 78 1.133 3.043 -10.250 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.057 1.418 -8.758 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.883 0.590 -9.761 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.467 1.015 -9.058 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.576 -1.101 -11.364 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.178 -0.629 -9.695 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.287 -2.745 -12.004 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.591 -2.512 -11.167 1.00 0.00 H new ATOM 237 N TYR A 79 3.707 3.466 -9.779 1.00 0.00 N ATOM 238 CA TYR A 79 5.027 4.084 -9.812 1.00 0.00 C ATOM 239 C TYR A 79 5.996 3.358 -8.887 1.00 0.00 C ATOM 240 O TYR A 79 5.660 3.035 -7.747 1.00 0.00 O ATOM 241 CB TYR A 79 4.939 5.558 -9.418 1.00 0.00 C ATOM 242 CG TYR A 79 6.173 6.350 -9.785 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.348 6.220 -9.055 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.165 7.222 -10.867 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.479 6.938 -9.390 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.293 7.942 -11.210 1.00 0.00 C ATOM 247 CZ TYR A 79 8.447 7.798 -10.469 1.00 0.00 C ATOM 248 OH TYR A 79 9.571 8.514 -10.807 1.00 0.00 O ATOM 0 H TYR A 79 3.246 3.500 -8.870 1.00 0.00 H new ATOM 0 HA TYR A 79 5.403 4.010 -10.832 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.071 6.005 -9.903 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.776 5.630 -8.343 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.377 5.546 -8.211 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.263 7.339 -11.449 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.384 6.827 -8.811 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.271 8.615 -12.055 1.00 0.00 H new ATOM 0 HH TYR A 79 9.814 8.322 -11.737 1.00 0.00 H new ATOM 258 N ASP A 80 7.202 3.111 -9.386 1.00 0.00 N ATOM 259 CA ASP A 80 8.228 2.427 -8.605 1.00 0.00 C ATOM 260 C ASP A 80 9.394 3.368 -8.311 1.00 0.00 C ATOM 261 O ASP A 80 10.256 3.590 -9.161 1.00 0.00 O ATOM 262 CB ASP A 80 8.718 1.184 -9.350 1.00 0.00 C ATOM 263 CG ASP A 80 9.434 0.207 -8.439 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.268 0.314 -7.206 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.161 -0.666 -8.959 1.00 0.00 O ATOM 0 H ASP A 80 7.494 3.374 -10.327 1.00 0.00 H new ATOM 0 HA ASP A 80 7.792 2.115 -7.656 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.868 0.685 -9.816 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.390 1.487 -10.153 1.00 0.00 H new ATOM 270 N HIS A 81 9.405 3.925 -7.102 1.00 0.00 N ATOM 271 CA HIS A 81 10.454 4.853 -6.685 1.00 0.00 C ATOM 272 C HIS A 81 11.847 4.292 -6.961 1.00 0.00 C ATOM 273 O HIS A 81 12.671 4.944 -7.605 1.00 0.00 O ATOM 274 CB HIS A 81 10.311 5.179 -5.198 1.00 0.00 C ATOM 275 CG HIS A 81 11.192 6.301 -4.742 1.00 0.00 C ATOM 276 ND1 HIS A 81 10.862 7.631 -4.905 1.00 0.00 N ATOM 277 CD2 HIS A 81 12.396 6.288 -4.123 1.00 0.00 C ATOM 278 CE1 HIS A 81 11.825 8.385 -4.407 1.00 0.00 C ATOM 279 NE2 HIS A 81 12.767 7.595 -3.926 1.00 0.00 N ATOM 0 H HIS A 81 8.696 3.749 -6.391 1.00 0.00 H new ATOM 0 HA HIS A 81 10.337 5.765 -7.270 1.00 0.00 H new ATOM 0 HB2 HIS A 81 9.272 5.436 -4.989 1.00 0.00 H new ATOM 0 HB3 HIS A 81 10.542 4.287 -4.615 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.960 5.412 -3.837 1.00 0.00 H new ATOM 0 HE1 HIS A 81 11.839 9.465 -4.395 1.00 0.00 H new ATOM 0 HE2 HIS A 81 13.630 7.905 -3.480 1.00 0.00 H new ATOM 288 N LEU A 82 12.110 3.082 -6.473 1.00 0.00 N ATOM 289 CA LEU A 82 13.408 2.442 -6.672 1.00 0.00 C ATOM 290 C LEU A 82 13.833 2.512 -8.136 1.00 0.00 C ATOM 291 O LEU A 82 15.024 2.529 -8.448 1.00 0.00 O ATOM 292 CB LEU A 82 13.364 0.984 -6.209 1.00 0.00 C ATOM 293 CG LEU A 82 12.050 0.253 -6.490 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.314 -1.096 -7.143 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.250 0.076 -5.207 1.00 0.00 C ATOM 0 H LEU A 82 11.443 2.526 -5.938 1.00 0.00 H new ATOM 0 HA LEU A 82 14.142 2.981 -6.073 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.175 0.440 -6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.556 0.954 -5.137 1.00 0.00 H new ATOM 0 HG LEU A 82 11.464 0.860 -7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.366 -1.599 -7.334 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.842 -0.947 -8.085 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.923 -1.709 -6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.319 -0.446 -5.428 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.832 -0.507 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.025 1.054 -4.780 1.00 0.00 H new ATOM 307 N LEU A 83 12.850 2.557 -9.028 1.00 0.00 N ATOM 308 CA LEU A 83 13.117 2.633 -10.459 1.00 0.00 C ATOM 309 C LEU A 83 13.010 4.072 -10.955 1.00 0.00 C ATOM 310 O LEU A 83 13.600 4.433 -11.974 1.00 0.00 O ATOM 311 CB LEU A 83 12.136 1.745 -11.227 1.00 0.00 C ATOM 312 CG LEU A 83 12.312 0.241 -11.010 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.404 -0.543 -11.944 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.766 -0.161 -11.216 1.00 0.00 C ATOM 0 H LEU A 83 11.860 2.542 -8.785 1.00 0.00 H new ATOM 0 HA LEU A 83 14.133 2.280 -10.635 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.121 2.021 -10.941 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.236 1.956 -12.292 1.00 0.00 H new ATOM 0 HG LEU A 83 12.032 0.007 -9.983 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.543 -1.611 -11.775 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.365 -0.277 -11.749 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.652 -0.304 -12.978 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.873 -1.234 -11.058 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.072 0.088 -12.232 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.396 0.375 -10.506 1.00 0.00 H new ATOM 326 N ARG A 84 12.251 4.888 -10.229 1.00 0.00 N ATOM 327 CA ARG A 84 12.058 6.288 -10.593 1.00 0.00 C ATOM 328 C ARG A 84 11.215 6.416 -11.862 1.00 0.00 C ATOM 329 O ARG A 84 11.127 7.492 -12.452 1.00 0.00 O ATOM 330 CB ARG A 84 13.408 6.983 -10.789 1.00 0.00 C ATOM 331 CG ARG A 84 13.483 8.357 -10.143 1.00 0.00 C ATOM 332 CD ARG A 84 14.802 9.051 -10.453 1.00 0.00 C ATOM 333 NE ARG A 84 15.558 9.356 -9.242 1.00 0.00 N ATOM 334 CZ ARG A 84 16.686 10.063 -9.230 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.189 10.540 -10.361 1.00 0.00 N ATOM 336 NH2 ARG A 84 17.311 10.295 -8.083 1.00 0.00 N ATOM 0 H ARG A 84 11.758 4.602 -9.383 1.00 0.00 H new ATOM 0 HA ARG A 84 11.525 6.774 -9.776 1.00 0.00 H new ATOM 0 HB2 ARG A 84 14.195 6.353 -10.376 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.605 7.081 -11.856 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.656 8.972 -10.497 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.368 8.259 -9.064 1.00 0.00 H new ATOM 0 HD2 ARG A 84 15.402 8.415 -11.104 1.00 0.00 H new ATOM 0 HD3 ARG A 84 14.606 9.973 -11.000 1.00 0.00 H new ATOM 0 HE ARG A 84 15.201 9.007 -8.353 1.00 0.00 H new ATOM 0 HH11 ARG A 84 16.711 10.366 -11.245 1.00 0.00 H new ATOM 0 HH12 ARG A 84 18.054 11.081 -10.346 1.00 0.00 H new ATOM 0 HH21 ARG A 84 16.927 9.932 -7.211 1.00 0.00 H new ATOM 0 HH22 ARG A 84 18.175 10.837 -8.074 1.00 0.00 H new ATOM 350 N ASP A 85 10.592 5.314 -12.272 1.00 0.00 N ATOM 351 CA ASP A 85 9.754 5.309 -13.463 1.00 0.00 C ATOM 352 C ASP A 85 8.343 4.848 -13.121 1.00 0.00 C ATOM 353 O ASP A 85 8.067 4.454 -11.987 1.00 0.00 O ATOM 354 CB ASP A 85 10.356 4.398 -14.535 1.00 0.00 C ATOM 355 CG ASP A 85 11.309 5.137 -15.453 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.889 6.152 -15.014 1.00 0.00 O ATOM 357 OD2 ASP A 85 11.473 4.702 -16.612 1.00 0.00 O ATOM 0 H ASP A 85 10.653 4.414 -11.796 1.00 0.00 H new ATOM 0 HA ASP A 85 9.706 6.326 -13.852 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.884 3.575 -14.054 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.553 3.958 -15.127 1.00 0.00 H new ATOM 362 N CYS A 86 7.452 4.898 -14.104 1.00 0.00 N ATOM 363 CA CYS A 86 6.071 4.482 -13.898 1.00 0.00 C ATOM 364 C CYS A 86 5.824 3.112 -14.522 1.00 0.00 C ATOM 365 O CYS A 86 5.611 2.997 -15.729 1.00 0.00 O ATOM 366 CB CYS A 86 5.104 5.510 -14.492 1.00 0.00 C ATOM 367 SG CYS A 86 5.635 7.244 -14.297 1.00 0.00 S ATOM 0 H CYS A 86 7.661 5.221 -15.049 1.00 0.00 H new ATOM 0 HA CYS A 86 5.894 4.415 -12.825 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.976 5.299 -15.554 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.128 5.387 -14.022 1.00 0.00 H new ATOM 0 HG CYS A 86 6.127 7.416 -13.106 1.00 0.00 H new ATOM 372 N ILE A 87 5.859 2.077 -13.691 1.00 0.00 N ATOM 373 CA ILE A 87 5.645 0.712 -14.157 1.00 0.00 C ATOM 374 C ILE A 87 4.169 0.330 -14.086 1.00 0.00 C ATOM 375 O ILE A 87 3.430 0.814 -13.230 1.00 0.00 O ATOM 376 CB ILE A 87 6.473 -0.294 -13.332 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.956 0.082 -13.369 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.270 -1.709 -13.852 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.306 1.254 -12.479 1.00 0.00 C ATOM 0 H ILE A 87 6.034 2.157 -12.689 1.00 0.00 H new ATOM 0 HA ILE A 87 5.972 0.673 -15.196 1.00 0.00 H new ATOM 0 HB ILE A 87 6.130 -0.257 -12.298 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.549 -0.782 -13.068 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.237 0.319 -14.395 1.00 0.00 H new ATOM 0 HG21 ILE A 87 6.863 -2.404 -13.257 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.216 -1.976 -13.779 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.586 -1.763 -14.894 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.373 1.464 -12.556 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.740 2.131 -12.793 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.057 1.013 -11.445 1.00 0.00 H new ATOM 391 N SER A 88 3.748 -0.544 -14.994 1.00 0.00 N ATOM 392 CA SER A 88 2.361 -0.996 -15.040 1.00 0.00 C ATOM 393 C SER A 88 2.244 -2.448 -14.588 1.00 0.00 C ATOM 394 O SER A 88 3.247 -3.147 -14.448 1.00 0.00 O ATOM 395 CB SER A 88 1.798 -0.843 -16.455 1.00 0.00 C ATOM 396 OG SER A 88 2.615 0.010 -17.240 1.00 0.00 O ATOM 0 H SER A 88 4.348 -0.954 -15.709 1.00 0.00 H new ATOM 0 HA SER A 88 1.782 -0.375 -14.357 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.727 -1.822 -16.929 1.00 0.00 H new ATOM 0 HB3 SER A 88 0.787 -0.439 -16.406 1.00 0.00 H new ATOM 0 HG SER A 88 2.235 0.090 -18.140 1.00 0.00 H new ATOM 402 N CYS A 89 1.012 -2.895 -14.365 1.00 0.00 N ATOM 403 CA CYS A 89 0.764 -4.266 -13.931 1.00 0.00 C ATOM 404 C CYS A 89 0.496 -5.169 -15.129 1.00 0.00 C ATOM 405 O CYS A 89 0.883 -6.338 -15.138 1.00 0.00 O ATOM 406 CB CYS A 89 -0.425 -4.316 -12.970 1.00 0.00 C ATOM 407 SG CYS A 89 -0.171 -3.414 -11.406 1.00 0.00 S ATOM 0 H CYS A 89 0.171 -2.329 -14.477 1.00 0.00 H new ATOM 0 HA CYS A 89 1.654 -4.623 -13.413 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.300 -3.906 -13.473 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.648 -5.358 -12.742 1.00 0.00 H new ATOM 412 N ALA A 90 -0.166 -4.619 -16.142 1.00 0.00 N ATOM 413 CA ALA A 90 -0.483 -5.373 -17.347 1.00 0.00 C ATOM 414 C ALA A 90 0.774 -5.648 -18.163 1.00 0.00 C ATOM 415 O ALA A 90 0.871 -6.665 -18.851 1.00 0.00 O ATOM 416 CB ALA A 90 -1.506 -4.622 -18.186 1.00 0.00 C ATOM 0 H ALA A 90 -0.493 -3.653 -16.151 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.910 -6.330 -17.048 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.733 -5.197 -19.083 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.418 -4.479 -17.606 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.101 -3.651 -18.471 1.00 0.00 H new ATOM 422 N SER A 91 1.735 -4.735 -18.081 1.00 0.00 N ATOM 423 CA SER A 91 2.991 -4.876 -18.810 1.00 0.00 C ATOM 424 C SER A 91 3.838 -6.010 -18.234 1.00 0.00 C ATOM 425 O SER A 91 4.766 -6.491 -18.886 1.00 0.00 O ATOM 426 CB SER A 91 3.778 -3.566 -18.771 1.00 0.00 C ATOM 427 OG SER A 91 3.358 -2.688 -19.802 1.00 0.00 O ATOM 0 H SER A 91 1.669 -3.888 -17.516 1.00 0.00 H new ATOM 0 HA SER A 91 2.752 -5.119 -19.845 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.643 -3.085 -17.802 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.843 -3.774 -18.878 1.00 0.00 H new ATOM 0 HG SER A 91 3.875 -1.857 -19.755 1.00 0.00 H new ATOM 433 N ILE A 92 3.514 -6.437 -17.016 1.00 0.00 N ATOM 434 CA ILE A 92 4.251 -7.518 -16.367 1.00 0.00 C ATOM 435 C ILE A 92 3.417 -8.799 -16.307 1.00 0.00 C ATOM 436 O ILE A 92 3.523 -9.653 -17.187 1.00 0.00 O ATOM 437 CB ILE A 92 4.727 -7.129 -14.944 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.780 -6.106 -14.297 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.146 -6.581 -14.995 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.305 -5.520 -13.003 1.00 0.00 C ATOM 0 H ILE A 92 2.749 -6.053 -16.461 1.00 0.00 H new ATOM 0 HA ILE A 92 5.135 -7.701 -16.978 1.00 0.00 H new ATOM 0 HB ILE A 92 4.716 -8.028 -14.328 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.597 -5.297 -15.004 1.00 0.00 H new ATOM 0 HG13 ILE A 92 2.820 -6.585 -14.105 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.468 -6.312 -13.989 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.815 -7.341 -15.399 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.172 -5.698 -15.633 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.582 -4.807 -12.607 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.461 -6.319 -12.279 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.250 -5.011 -13.191 1.00 0.00 H new ATOM 452 N CYS A 93 2.589 -8.930 -15.273 1.00 0.00 N ATOM 453 CA CYS A 93 1.742 -10.109 -15.108 1.00 0.00 C ATOM 454 C CYS A 93 2.565 -11.391 -15.064 1.00 0.00 C ATOM 455 O CYS A 93 3.225 -11.756 -16.036 1.00 0.00 O ATOM 456 CB CYS A 93 0.702 -10.183 -16.228 1.00 0.00 C ATOM 457 SG CYS A 93 -0.872 -9.363 -15.817 1.00 0.00 S ATOM 0 H CYS A 93 2.486 -8.233 -14.536 1.00 0.00 H new ATOM 0 HA CYS A 93 1.227 -10.012 -14.152 1.00 0.00 H new ATOM 0 HB2 CYS A 93 1.116 -9.727 -17.127 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.507 -11.229 -16.462 1.00 0.00 H new ATOM 462 N GLY A 94 2.510 -12.078 -13.927 1.00 0.00 N ATOM 463 CA GLY A 94 3.247 -13.318 -13.774 1.00 0.00 C ATOM 464 C GLY A 94 4.403 -13.202 -12.801 1.00 0.00 C ATOM 465 O GLY A 94 4.674 -14.128 -12.037 1.00 0.00 O ATOM 0 H GLY A 94 1.968 -11.798 -13.110 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.568 -14.098 -13.431 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.627 -13.631 -14.746 1.00 0.00 H new ATOM 469 N GLN A 95 5.094 -12.066 -12.829 1.00 0.00 N ATOM 470 CA GLN A 95 6.231 -11.843 -11.941 1.00 0.00 C ATOM 471 C GLN A 95 6.221 -10.421 -11.386 1.00 0.00 C ATOM 472 O GLN A 95 7.255 -9.756 -11.332 1.00 0.00 O ATOM 473 CB GLN A 95 7.542 -12.108 -12.683 1.00 0.00 C ATOM 474 CG GLN A 95 7.679 -13.537 -13.182 1.00 0.00 C ATOM 475 CD GLN A 95 7.980 -14.519 -12.067 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.072 -14.514 -11.498 1.00 0.00 O ATOM 477 NE2 GLN A 95 7.011 -15.369 -11.748 1.00 0.00 N ATOM 0 H GLN A 95 4.887 -11.288 -13.455 1.00 0.00 H new ATOM 0 HA GLN A 95 6.149 -12.537 -11.105 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.614 -11.427 -13.531 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.377 -11.881 -12.020 1.00 0.00 H new ATOM 0 HG2 GLN A 95 6.757 -13.833 -13.682 1.00 0.00 H new ATOM 0 HG3 GLN A 95 8.474 -13.583 -13.926 1.00 0.00 H new ATOM 0 HE21 GLN A 95 6.121 -15.338 -12.246 1.00 0.00 H new ATOM 0 HE22 GLN A 95 7.156 -16.053 -11.005 1.00 0.00 H new ATOM 486 N HIS A 96 5.043 -9.965 -10.975 1.00 0.00 N ATOM 487 CA HIS A 96 4.889 -8.625 -10.424 1.00 0.00 C ATOM 488 C HIS A 96 4.722 -8.673 -8.907 1.00 0.00 C ATOM 489 O HIS A 96 4.372 -9.710 -8.345 1.00 0.00 O ATOM 490 CB HIS A 96 3.674 -7.943 -11.046 1.00 0.00 C ATOM 491 CG HIS A 96 2.426 -8.759 -10.935 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.632 -9.066 -12.016 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.849 -9.356 -9.865 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.622 -9.817 -11.621 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.729 -10.008 -10.319 1.00 0.00 N ATOM 0 H HIS A 96 4.179 -10.506 -11.013 1.00 0.00 H new ATOM 0 HA HIS A 96 5.790 -8.057 -10.658 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.516 -6.980 -10.560 1.00 0.00 H new ATOM 0 HB3 HIS A 96 3.877 -7.740 -12.098 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.203 -9.325 -8.845 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.160 -10.209 -12.255 1.00 0.00 H new ATOM 0 HE2 HIS A 96 0.085 -10.551 -9.744 1.00 0.00 H new ATOM 504 N PRO A 97 4.962 -7.540 -8.225 1.00 0.00 N ATOM 505 CA PRO A 97 4.829 -7.455 -6.767 1.00 0.00 C ATOM 506 C PRO A 97 3.411 -7.778 -6.304 1.00 0.00 C ATOM 507 O PRO A 97 2.504 -7.939 -7.120 1.00 0.00 O ATOM 508 CB PRO A 97 5.172 -5.993 -6.453 1.00 0.00 C ATOM 509 CG PRO A 97 5.924 -5.502 -7.643 1.00 0.00 C ATOM 510 CD PRO A 97 5.378 -6.260 -8.819 1.00 0.00 C ATOM 0 HA PRO A 97 5.473 -8.171 -6.257 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.270 -5.404 -6.287 1.00 0.00 H new ATOM 0 HB3 PRO A 97 5.774 -5.916 -5.548 1.00 0.00 H new ATOM 0 HG2 PRO A 97 5.789 -4.428 -7.774 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.994 -5.677 -7.528 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.540 -5.738 -9.281 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.132 -6.401 -9.593 1.00 0.00 H new ATOM 518 N LYS A 98 3.227 -7.871 -4.991 1.00 0.00 N ATOM 519 CA LYS A 98 1.917 -8.174 -4.422 1.00 0.00 C ATOM 520 C LYS A 98 0.901 -7.085 -4.765 1.00 0.00 C ATOM 521 O LYS A 98 -0.307 -7.314 -4.711 1.00 0.00 O ATOM 522 CB LYS A 98 2.023 -8.326 -2.903 1.00 0.00 C ATOM 523 CG LYS A 98 2.634 -7.117 -2.211 1.00 0.00 C ATOM 524 CD LYS A 98 1.898 -6.782 -0.923 1.00 0.00 C ATOM 525 CE LYS A 98 0.671 -5.924 -1.187 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.496 -6.355 -0.369 1.00 0.00 N ATOM 0 H LYS A 98 3.967 -7.741 -4.301 1.00 0.00 H new ATOM 0 HA LYS A 98 1.572 -9.113 -4.855 1.00 0.00 H new ATOM 0 HB2 LYS A 98 1.029 -8.504 -2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.624 -9.207 -2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 98 3.683 -7.314 -1.991 1.00 0.00 H new ATOM 0 HG3 LYS A 98 2.604 -6.259 -2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 98 1.598 -7.704 -0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 98 2.571 -6.257 -0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.903 -4.882 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 98 0.412 -5.977 -2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -1.311 -5.745 -0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -0.734 -7.341 -0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -0.259 -6.280 0.641 1.00 0.00 H new ATOM 540 N GLN A 99 1.397 -5.899 -5.112 1.00 0.00 N ATOM 541 CA GLN A 99 0.528 -4.778 -5.457 1.00 0.00 C ATOM 542 C GLN A 99 -0.226 -5.040 -6.759 1.00 0.00 C ATOM 543 O GLN A 99 -1.401 -4.698 -6.886 1.00 0.00 O ATOM 544 CB GLN A 99 1.346 -3.489 -5.576 1.00 0.00 C ATOM 545 CG GLN A 99 2.295 -3.472 -6.764 1.00 0.00 C ATOM 546 CD GLN A 99 3.497 -2.577 -6.535 1.00 0.00 C ATOM 547 OE1 GLN A 99 3.789 -1.692 -7.339 1.00 0.00 O ATOM 548 NE2 GLN A 99 4.203 -2.804 -5.433 1.00 0.00 N ATOM 0 H GLN A 99 2.394 -5.691 -5.161 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.204 -4.665 -4.658 1.00 0.00 H new ATOM 0 HB2 GLN A 99 0.664 -2.643 -5.656 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.922 -3.349 -4.661 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.636 -4.487 -6.967 1.00 0.00 H new ATOM 0 HG3 GLN A 99 1.757 -3.133 -7.649 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.925 -3.549 -4.794 1.00 0.00 H new ATOM 0 HE22 GLN A 99 5.023 -2.234 -5.226 1.00 0.00 H new ATOM 557 N CYS A 100 0.457 -5.649 -7.724 1.00 0.00 N ATOM 558 CA CYS A 100 -0.152 -5.957 -9.016 1.00 0.00 C ATOM 559 C CYS A 100 -0.851 -7.316 -8.995 1.00 0.00 C ATOM 560 O CYS A 100 -1.201 -7.856 -10.044 1.00 0.00 O ATOM 561 CB CYS A 100 0.910 -5.946 -10.118 1.00 0.00 C ATOM 562 SG CYS A 100 1.478 -4.282 -10.601 1.00 0.00 S ATOM 0 H CYS A 100 1.431 -5.939 -7.637 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.899 -5.190 -9.219 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.769 -6.527 -9.783 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.508 -6.449 -10.998 1.00 0.00 H new ATOM 567 N ALA A 101 -1.052 -7.867 -7.800 1.00 0.00 N ATOM 568 CA ALA A 101 -1.704 -9.162 -7.658 1.00 0.00 C ATOM 569 C ALA A 101 -3.159 -9.114 -8.124 1.00 0.00 C ATOM 570 O ALA A 101 -3.778 -10.153 -8.353 1.00 0.00 O ATOM 571 CB ALA A 101 -1.628 -9.631 -6.213 1.00 0.00 C ATOM 0 H ALA A 101 -0.772 -7.436 -6.919 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.176 -9.873 -8.294 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.118 -10.600 -6.119 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.584 -9.722 -5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.127 -8.907 -5.569 1.00 0.00 H new ATOM 577 N TYR A 102 -3.701 -7.906 -8.259 1.00 0.00 N ATOM 578 CA TYR A 102 -5.084 -7.736 -8.695 1.00 0.00 C ATOM 579 C TYR A 102 -5.219 -7.863 -10.212 1.00 0.00 C ATOM 580 O TYR A 102 -6.320 -7.762 -10.752 1.00 0.00 O ATOM 581 CB TYR A 102 -5.613 -6.373 -8.243 1.00 0.00 C ATOM 582 CG TYR A 102 -4.808 -5.207 -8.768 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.849 -4.860 -10.113 1.00 0.00 C ATOM 584 CD2 TYR A 102 -4.005 -4.454 -7.920 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.111 -3.796 -10.597 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.266 -3.388 -8.397 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.322 -3.063 -9.736 1.00 0.00 C ATOM 588 OH TYR A 102 -2.588 -2.003 -10.215 1.00 0.00 O ATOM 0 H TYR A 102 -3.206 -7.034 -8.074 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.674 -8.530 -8.237 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.647 -6.267 -8.571 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.619 -6.338 -7.154 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.467 -5.430 -10.791 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.958 -4.706 -6.871 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.152 -3.540 -11.645 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.648 -2.812 -7.724 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.659 -2.283 -10.351 1.00 0.00 H new ATOM 598 N PHE A 103 -4.100 -8.082 -10.900 1.00 0.00 N ATOM 599 CA PHE A 103 -4.115 -8.217 -12.353 1.00 0.00 C ATOM 600 C PHE A 103 -3.968 -9.679 -12.764 1.00 0.00 C ATOM 601 O PHE A 103 -4.905 -10.285 -13.286 1.00 0.00 O ATOM 602 CB PHE A 103 -2.996 -7.379 -12.974 1.00 0.00 C ATOM 603 CG PHE A 103 -3.327 -6.858 -14.343 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.682 -7.727 -15.363 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.284 -5.499 -14.609 1.00 0.00 C ATOM 606 CE1 PHE A 103 -3.989 -7.249 -16.623 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.590 -5.015 -15.867 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.943 -5.892 -16.875 1.00 0.00 C ATOM 0 H PHE A 103 -3.176 -8.169 -10.476 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.075 -7.853 -12.720 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.776 -6.538 -12.317 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.091 -7.983 -13.033 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -3.719 -8.789 -15.171 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.008 -4.810 -13.824 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.265 -7.936 -17.410 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.553 -3.953 -16.062 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.183 -5.516 -17.859 1.00 0.00 H new ATOM 618 N CYS A 104 -2.789 -10.243 -12.520 1.00 0.00 N ATOM 619 CA CYS A 104 -2.521 -11.637 -12.858 1.00 0.00 C ATOM 620 C CYS A 104 -1.915 -12.371 -11.666 1.00 0.00 C ATOM 621 O CYS A 104 -0.698 -12.536 -11.585 1.00 0.00 O ATOM 622 CB CYS A 104 -1.567 -11.728 -14.052 1.00 0.00 C ATOM 623 SG CYS A 104 -2.163 -10.911 -15.569 1.00 0.00 S ATOM 0 H CYS A 104 -2.003 -9.756 -12.089 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.469 -12.107 -13.122 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.611 -11.287 -13.770 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.381 -12.779 -14.271 1.00 0.00 H new ATOM 628 N GLU A 105 -2.765 -12.804 -10.741 1.00 0.00 N ATOM 629 CA GLU A 105 -2.296 -13.513 -9.557 1.00 0.00 C ATOM 630 C GLU A 105 -3.445 -14.202 -8.827 1.00 0.00 C ATOM 631 O GLU A 105 -4.573 -14.246 -9.320 1.00 0.00 O ATOM 632 CB GLU A 105 -1.584 -12.545 -8.610 1.00 0.00 C ATOM 633 CG GLU A 105 -0.077 -12.742 -8.558 1.00 0.00 C ATOM 634 CD GLU A 105 0.567 -11.996 -7.406 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.337 -12.388 -6.243 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.302 -11.021 -7.667 1.00 0.00 O ATOM 0 H GLU A 105 -3.776 -12.677 -10.788 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.595 -14.281 -9.885 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.798 -11.522 -8.921 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.993 -12.665 -7.607 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.144 -13.805 -8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.363 -12.404 -9.496 1.00 0.00 H new ATOM 643 N ASN A 106 -3.140 -14.740 -7.647 1.00 0.00 N ATOM 644 CA ASN A 106 -4.132 -15.440 -6.825 1.00 0.00 C ATOM 645 C ASN A 106 -5.470 -14.704 -6.820 1.00 0.00 C ATOM 646 O ASN A 106 -6.527 -15.317 -6.969 1.00 0.00 O ATOM 647 CB ASN A 106 -3.637 -15.605 -5.378 1.00 0.00 C ATOM 648 CG ASN A 106 -2.123 -15.562 -5.247 1.00 0.00 C ATOM 649 OD1 ASN A 106 -1.455 -16.595 -5.279 1.00 0.00 O ATOM 650 ND2 ASN A 106 -1.577 -14.359 -5.098 1.00 0.00 N ATOM 0 H ASN A 106 -2.208 -14.705 -7.235 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.273 -16.426 -7.268 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.070 -14.817 -4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -4.001 -16.554 -4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -0.566 -14.266 -5.005 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -2.170 -13.529 -5.077 1.00 0.00 H new