USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 377 CYS SG : rot 164:sc= 1.83 USER MOD Set 1.2: A 380 CYS SG : rot -60:sc= 0.0441 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -2.7 K(o=-0.57,f=-5.2!) USER MOD Set 1.4: A 394 MET CE :methyl 164:sc= -0.02 (180deg=-0.498) USER MOD Set 1.5: A 397 CYS SG : rot 160:sc= 0.00589 USER MOD Set 1.6: A 398 CYS SG : rot -120:sc= 0.263 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -0.431 K(o=-0.43,f=-1.2) USER MOD Single : A 383 GLN : amide:sc= -0.0247 K(o=-0.025,f=-2.2!) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 395 CYS SG : rot 180:sc= 0 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.601 7.555 -2.030 1.00 0.00 N ATOM 134 CA LYS A 375 0.638 6.323 -2.808 1.00 0.00 C ATOM 135 C LYS A 375 0.316 5.116 -1.931 1.00 0.00 C ATOM 136 O LYS A 375 1.130 4.705 -1.104 1.00 0.00 O ATOM 137 CB LYS A 375 2.013 6.145 -3.455 1.00 0.00 C ATOM 138 CG LYS A 375 2.192 6.947 -4.732 1.00 0.00 C ATOM 139 CD LYS A 375 2.644 8.368 -4.439 1.00 0.00 C ATOM 140 CE LYS A 375 2.893 9.149 -5.720 1.00 0.00 C ATOM 141 NZ LYS A 375 4.232 8.850 -6.301 1.00 0.00 N ATOM 0 HA LYS A 375 -0.118 6.394 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.782 6.438 -2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.168 5.089 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.925 6.456 -5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 375 1.252 6.970 -5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 375 1.886 8.876 -3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 375 3.556 8.345 -3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 375 2.119 8.908 -6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 375 2.816 10.217 -5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 4.363 9.402 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 4.972 9.104 -5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 4.296 7.835 -6.521 1.00 0.00 H new ATOM 155 N ILE A 376 -0.872 4.553 -2.120 1.00 0.00 N ATOM 156 CA ILE A 376 -1.298 3.392 -1.348 1.00 0.00 C ATOM 157 C ILE A 376 -1.838 2.295 -2.259 1.00 0.00 C ATOM 158 O ILE A 376 -2.548 2.569 -3.226 1.00 0.00 O ATOM 159 CB ILE A 376 -2.380 3.768 -0.318 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.870 4.872 0.610 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.795 2.543 0.484 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.951 5.480 1.476 1.00 0.00 C ATOM 0 H ILE A 376 -1.557 4.882 -2.801 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.419 3.023 -0.821 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.254 4.143 -0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.088 4.464 1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.412 5.658 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.560 2.824 1.208 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.194 1.785 -0.190 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -1.929 2.141 1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.518 6.255 2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.722 5.918 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.393 4.706 2.103 1.00 0.00 H new ATOM 174 N CYS A 377 -1.498 1.050 -1.942 1.00 0.00 N ATOM 175 CA CYS A 377 -1.948 -0.091 -2.729 1.00 0.00 C ATOM 176 C CYS A 377 -3.472 -0.151 -2.776 1.00 0.00 C ATOM 177 O CYS A 377 -4.143 -0.327 -1.759 1.00 0.00 O ATOM 178 CB CYS A 377 -1.393 -1.392 -2.146 1.00 0.00 C ATOM 179 SG CYS A 377 -1.639 -2.849 -3.211 1.00 0.00 S ATOM 0 H CYS A 377 -0.911 0.806 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.574 0.031 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.326 -1.268 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.866 -1.576 -1.182 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.860 -3.812 -2.816 1.00 0.00 H new ATOM 184 N PRO A 378 -4.033 -0.003 -3.986 1.00 0.00 N ATOM 185 CA PRO A 378 -5.484 -0.038 -4.195 1.00 0.00 C ATOM 186 C PRO A 378 -6.066 -1.432 -3.988 1.00 0.00 C ATOM 187 O PRO A 378 -7.266 -1.646 -4.163 1.00 0.00 O ATOM 188 CB PRO A 378 -5.642 0.397 -5.654 1.00 0.00 C ATOM 189 CG PRO A 378 -4.349 0.035 -6.299 1.00 0.00 C ATOM 190 CD PRO A 378 -3.295 0.210 -5.242 1.00 0.00 C ATOM 0 HA PRO A 378 -6.014 0.599 -3.486 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.479 -0.113 -6.131 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.836 1.467 -5.729 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.369 -0.992 -6.664 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.149 0.675 -7.159 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.485 -0.510 -5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.847 1.203 -5.282 1.00 0.00 H new ATOM 198 N ARG A 379 -5.209 -2.376 -3.613 1.00 0.00 N ATOM 199 CA ARG A 379 -5.639 -3.750 -3.383 1.00 0.00 C ATOM 200 C ARG A 379 -5.673 -4.066 -1.891 1.00 0.00 C ATOM 201 O ARG A 379 -6.740 -4.280 -1.315 1.00 0.00 O ATOM 202 CB ARG A 379 -4.706 -4.726 -4.101 1.00 0.00 C ATOM 203 CG ARG A 379 -5.312 -6.104 -4.314 1.00 0.00 C ATOM 204 CD ARG A 379 -6.170 -6.148 -5.568 1.00 0.00 C ATOM 205 NE ARG A 379 -6.472 -7.517 -5.977 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.483 -8.224 -5.486 1.00 0.00 C ATOM 207 NH1 ARG A 379 -8.286 -7.694 -4.573 1.00 0.00 N ATOM 208 NH2 ARG A 379 -7.694 -9.464 -5.908 1.00 0.00 N ATOM 0 H ARG A 379 -4.213 -2.215 -3.462 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.647 -3.861 -3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.430 -4.306 -5.068 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.787 -4.828 -3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.516 -6.845 -4.390 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.917 -6.374 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -7.101 -5.609 -5.389 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.654 -5.633 -6.378 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.874 -7.954 -6.678 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -8.128 -6.741 -4.246 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -9.062 -8.240 -4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -7.079 -9.875 -6.610 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.471 -10.006 -5.530 1.00 0.00 H new ATOM 222 N CYS A 380 -4.498 -4.096 -1.271 1.00 0.00 N ATOM 223 CA CYS A 380 -4.392 -4.387 0.154 1.00 0.00 C ATOM 224 C CYS A 380 -4.606 -3.125 0.984 1.00 0.00 C ATOM 225 O CYS A 380 -5.104 -3.186 2.108 1.00 0.00 O ATOM 226 CB CYS A 380 -3.023 -4.993 0.471 1.00 0.00 C ATOM 227 SG CYS A 380 -1.623 -3.871 0.157 1.00 0.00 S ATOM 0 H CYS A 380 -3.605 -3.922 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.169 -5.106 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.005 -5.295 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -2.891 -5.897 -0.124 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.611 -3.533 -1.098 1.00 0.00 H new ATOM 232 N ASN A 381 -4.228 -1.982 0.422 1.00 0.00 N ATOM 233 CA ASN A 381 -4.378 -0.705 1.110 1.00 0.00 C ATOM 234 C ASN A 381 -3.405 -0.600 2.281 1.00 0.00 C ATOM 235 O ASN A 381 -3.789 -0.225 3.389 1.00 0.00 O ATOM 236 CB ASN A 381 -5.814 -0.537 1.610 1.00 0.00 C ATOM 237 CG ASN A 381 -6.109 0.882 2.056 1.00 0.00 C ATOM 238 OD1 ASN A 381 -5.790 1.844 1.357 1.00 0.00 O ATOM 239 ND2 ASN A 381 -6.722 1.019 3.227 1.00 0.00 N ATOM 0 H ASN A 381 -3.815 -1.914 -0.508 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.152 0.090 0.400 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.507 -0.817 0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.988 -1.220 2.441 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -6.946 1.950 3.579 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.968 0.194 3.773 1.00 0.00 H new ATOM 246 N ALA A 382 -2.144 -0.934 2.027 1.00 0.00 N ATOM 247 CA ALA A 382 -1.116 -0.875 3.059 1.00 0.00 C ATOM 248 C ALA A 382 -0.391 0.467 3.036 1.00 0.00 C ATOM 249 O ALA A 382 -0.465 1.205 2.053 1.00 0.00 O ATOM 250 CB ALA A 382 -0.125 -2.015 2.882 1.00 0.00 C ATOM 0 H ALA A 382 -1.810 -1.248 1.116 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.603 -0.979 4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.637 -1.959 3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.649 -2.968 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.349 -1.937 1.903 1.00 0.00 H new ATOM 256 N GLN A 383 0.307 0.776 4.123 1.00 0.00 N ATOM 257 CA GLN A 383 1.043 2.030 4.227 1.00 0.00 C ATOM 258 C GLN A 383 2.483 1.857 3.753 1.00 0.00 C ATOM 259 O GLN A 383 3.140 0.868 4.079 1.00 0.00 O ATOM 260 CB GLN A 383 1.026 2.538 5.670 1.00 0.00 C ATOM 261 CG GLN A 383 -0.168 3.424 5.989 1.00 0.00 C ATOM 262 CD GLN A 383 0.038 4.860 5.551 1.00 0.00 C ATOM 263 OE1 GLN A 383 0.569 5.123 4.471 1.00 0.00 O ATOM 264 NE2 GLN A 383 -0.383 5.801 6.389 1.00 0.00 N ATOM 0 H GLN A 383 0.379 0.175 4.944 1.00 0.00 H new ATOM 0 HA GLN A 383 0.554 2.763 3.586 1.00 0.00 H new ATOM 0 HB2 GLN A 383 1.025 1.684 6.347 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.943 3.095 5.861 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.055 3.022 5.499 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.358 3.399 7.062 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -0.818 5.539 7.274 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -0.272 6.786 6.148 1.00 0.00 H new ATOM 273 N PHE A 384 2.967 2.825 2.982 1.00 0.00 N ATOM 274 CA PHE A 384 4.329 2.779 2.462 1.00 0.00 C ATOM 275 C PHE A 384 4.957 4.169 2.459 1.00 0.00 C ATOM 276 O PHE A 384 4.267 5.173 2.281 1.00 0.00 O ATOM 277 CB PHE A 384 4.337 2.199 1.046 1.00 0.00 C ATOM 278 CG PHE A 384 3.779 0.807 0.965 1.00 0.00 C ATOM 279 CD1 PHE A 384 4.587 -0.292 1.205 1.00 0.00 C ATOM 280 CD2 PHE A 384 2.447 0.598 0.647 1.00 0.00 C ATOM 281 CE1 PHE A 384 4.077 -1.575 1.131 1.00 0.00 C ATOM 282 CE2 PHE A 384 1.931 -0.682 0.572 1.00 0.00 C ATOM 283 CZ PHE A 384 2.748 -1.770 0.813 1.00 0.00 C ATOM 0 H PHE A 384 2.437 3.651 2.703 1.00 0.00 H new ATOM 0 HA PHE A 384 4.919 2.135 3.114 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.760 2.852 0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.360 2.194 0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 384 5.628 -0.145 1.453 1.00 0.00 H new ATOM 0 HD2 PHE A 384 1.805 1.445 0.456 1.00 0.00 H new ATOM 0 HE1 PHE A 384 4.718 -2.423 1.322 1.00 0.00 H new ATOM 0 HE2 PHE A 384 0.890 -0.832 0.325 1.00 0.00 H new ATOM 0 HZ PHE A 384 2.347 -2.771 0.753 1.00 0.00 H new ATOM 293 N ARG A 385 6.270 4.219 2.657 1.00 0.00 N ATOM 294 CA ARG A 385 6.992 5.486 2.679 1.00 0.00 C ATOM 295 C ARG A 385 7.802 5.672 1.399 1.00 0.00 C ATOM 296 O ARG A 385 7.714 6.709 0.741 1.00 0.00 O ATOM 297 CB ARG A 385 7.917 5.549 3.895 1.00 0.00 C ATOM 298 CG ARG A 385 7.190 5.402 5.222 1.00 0.00 C ATOM 299 CD ARG A 385 6.469 6.685 5.606 1.00 0.00 C ATOM 300 NE ARG A 385 7.401 7.759 5.936 1.00 0.00 N ATOM 301 CZ ARG A 385 8.085 7.815 7.073 1.00 0.00 C ATOM 302 NH1 ARG A 385 7.942 6.863 7.984 1.00 0.00 N ATOM 303 NH2 ARG A 385 8.915 8.826 7.301 1.00 0.00 N ATOM 0 H ARG A 385 6.856 3.397 2.805 1.00 0.00 H new ATOM 0 HA ARG A 385 6.261 6.292 2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.666 4.762 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.451 6.499 3.886 1.00 0.00 H new ATOM 0 HG2 ARG A 385 6.471 4.585 5.156 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.904 5.137 6.002 1.00 0.00 H new ATOM 0 HD2 ARG A 385 5.829 7.001 4.783 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.819 6.494 6.460 1.00 0.00 H new ATOM 0 HE ARG A 385 7.534 8.508 5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 385 7.305 6.085 7.813 1.00 0.00 H new ATOM 0 HH12 ARG A 385 8.469 6.909 8.856 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.028 9.561 6.603 1.00 0.00 H new ATOM 0 HH22 ARG A 385 9.440 8.868 8.175 1.00 0.00 H new ATOM 317 N VAL A 386 8.591 4.660 1.052 1.00 0.00 N ATOM 318 CA VAL A 386 9.417 4.711 -0.148 1.00 0.00 C ATOM 319 C VAL A 386 8.692 4.097 -1.341 1.00 0.00 C ATOM 320 O VAL A 386 7.870 3.194 -1.184 1.00 0.00 O ATOM 321 CB VAL A 386 10.755 3.976 0.059 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.661 4.769 0.988 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.514 2.576 0.602 1.00 0.00 C ATOM 0 H VAL A 386 8.675 3.795 1.585 1.00 0.00 H new ATOM 0 HA VAL A 386 9.617 5.763 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 386 11.254 3.886 -0.906 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.601 4.235 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.859 5.749 0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 386 11.172 4.893 1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.470 2.071 0.742 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.994 2.641 1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.905 2.012 -0.104 1.00 0.00 H new ATOM 333 N THR A 387 9.002 4.594 -2.534 1.00 0.00 N ATOM 334 CA THR A 387 8.380 4.095 -3.754 1.00 0.00 C ATOM 335 C THR A 387 8.836 2.674 -4.063 1.00 0.00 C ATOM 336 O THR A 387 8.078 1.875 -4.612 1.00 0.00 O ATOM 337 CB THR A 387 8.702 4.999 -4.959 1.00 0.00 C ATOM 338 OG1 THR A 387 8.100 4.468 -6.145 1.00 0.00 O ATOM 339 CG2 THR A 387 10.206 5.119 -5.159 1.00 0.00 C ATOM 0 H THR A 387 9.680 5.342 -2.681 1.00 0.00 H new ATOM 0 HA THR A 387 7.303 4.099 -3.584 1.00 0.00 H new ATOM 0 HB THR A 387 8.297 5.991 -4.759 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.308 5.049 -6.906 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.409 5.762 -6.015 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.659 5.550 -4.266 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.629 4.131 -5.339 1.00 0.00 H new ATOM 347 N GLU A 388 10.079 2.365 -3.705 1.00 0.00 N ATOM 348 CA GLU A 388 10.635 1.039 -3.945 1.00 0.00 C ATOM 349 C GLU A 388 9.734 -0.043 -3.356 1.00 0.00 C ATOM 350 O GLU A 388 9.386 -1.011 -4.031 1.00 0.00 O ATOM 351 CB GLU A 388 12.038 0.933 -3.344 1.00 0.00 C ATOM 352 CG GLU A 388 13.132 1.464 -4.255 1.00 0.00 C ATOM 353 CD GLU A 388 13.308 0.624 -5.505 1.00 0.00 C ATOM 354 OE1 GLU A 388 13.936 -0.452 -5.413 1.00 0.00 O ATOM 355 OE2 GLU A 388 12.819 1.042 -6.575 1.00 0.00 O ATOM 0 H GLU A 388 10.719 3.015 -3.248 1.00 0.00 H new ATOM 0 HA GLU A 388 10.698 0.889 -5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.063 1.481 -2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.246 -0.111 -3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.896 2.489 -4.541 1.00 0.00 H new ATOM 0 HG3 GLU A 388 14.073 1.495 -3.707 1.00 0.00 H new ATOM 362 N ALA A 389 9.362 0.128 -2.092 1.00 0.00 N ATOM 363 CA ALA A 389 8.501 -0.832 -1.412 1.00 0.00 C ATOM 364 C ALA A 389 7.303 -1.205 -2.278 1.00 0.00 C ATOM 365 O ALA A 389 7.080 -2.380 -2.574 1.00 0.00 O ATOM 366 CB ALA A 389 8.035 -0.269 -0.077 1.00 0.00 C ATOM 0 H ALA A 389 9.643 0.923 -1.518 1.00 0.00 H new ATOM 0 HA ALA A 389 9.080 -1.737 -1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.393 -0.996 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 389 8.901 -0.059 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.477 0.652 -0.245 1.00 0.00 H new ATOM 372 N LEU A 390 6.535 -0.199 -2.681 1.00 0.00 N ATOM 373 CA LEU A 390 5.358 -0.422 -3.514 1.00 0.00 C ATOM 374 C LEU A 390 5.714 -1.237 -4.754 1.00 0.00 C ATOM 375 O LEU A 390 5.067 -2.239 -5.057 1.00 0.00 O ATOM 376 CB LEU A 390 4.741 0.915 -3.928 1.00 0.00 C ATOM 377 CG LEU A 390 3.858 1.599 -2.884 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.608 3.050 -3.265 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.542 0.852 -2.726 1.00 0.00 C ATOM 0 H LEU A 390 6.706 0.778 -2.445 1.00 0.00 H new ATOM 0 HA LEU A 390 4.631 -0.985 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.548 1.597 -4.195 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.147 0.755 -4.828 1.00 0.00 H new ATOM 0 HG LEU A 390 4.379 1.581 -1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.978 3.521 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.559 3.579 -3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.108 3.091 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.927 1.353 -1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.015 0.838 -3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.740 -0.171 -2.406 1.00 0.00 H new ATOM 391 N ARG A 391 6.748 -0.800 -5.465 1.00 0.00 N ATOM 392 CA ARG A 391 7.191 -1.489 -6.671 1.00 0.00 C ATOM 393 C ARG A 391 7.199 -3.001 -6.462 1.00 0.00 C ATOM 394 O ARG A 391 6.517 -3.739 -7.171 1.00 0.00 O ATOM 395 CB ARG A 391 8.588 -1.012 -7.073 1.00 0.00 C ATOM 396 CG ARG A 391 8.869 -1.136 -8.562 1.00 0.00 C ATOM 397 CD ARG A 391 9.093 -2.584 -8.967 1.00 0.00 C ATOM 398 NE ARG A 391 10.359 -3.105 -8.458 1.00 0.00 N ATOM 399 CZ ARG A 391 10.993 -4.145 -8.989 1.00 0.00 C ATOM 400 NH1 ARG A 391 10.482 -4.770 -10.041 1.00 0.00 N ATOM 401 NH2 ARG A 391 12.141 -4.560 -8.469 1.00 0.00 N ATOM 0 H ARG A 391 7.295 0.028 -5.227 1.00 0.00 H new ATOM 0 HA ARG A 391 6.490 -1.254 -7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.707 0.030 -6.775 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.332 -1.588 -6.522 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.033 -0.724 -9.127 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.748 -0.545 -8.818 1.00 0.00 H new ATOM 0 HD2 ARG A 391 8.272 -3.196 -8.593 1.00 0.00 H new ATOM 0 HD3 ARG A 391 9.079 -2.663 -10.054 1.00 0.00 H new ATOM 0 HE ARG A 391 10.780 -2.645 -7.650 1.00 0.00 H new ATOM 0 HH11 ARG A 391 9.601 -4.453 -10.444 1.00 0.00 H new ATOM 0 HH12 ARG A 391 10.970 -5.568 -10.447 1.00 0.00 H new ATOM 0 HH21 ARG A 391 12.538 -4.081 -7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 391 12.627 -5.358 -8.877 1.00 0.00 H new ATOM 415 N GLY A 392 7.977 -3.453 -5.483 1.00 0.00 N ATOM 416 CA GLY A 392 8.060 -4.874 -5.198 1.00 0.00 C ATOM 417 C GLY A 392 6.805 -5.406 -4.534 1.00 0.00 C ATOM 418 O GLY A 392 6.098 -6.238 -5.103 1.00 0.00 O ATOM 0 H GLY A 392 8.551 -2.861 -4.883 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.235 -5.418 -6.126 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.917 -5.062 -4.552 1.00 0.00 H new ATOM 422 N HIS A 393 6.530 -4.928 -3.325 1.00 0.00 N ATOM 423 CA HIS A 393 5.352 -5.362 -2.581 1.00 0.00 C ATOM 424 C HIS A 393 4.163 -5.561 -3.515 1.00 0.00 C ATOM 425 O HIS A 393 3.520 -6.610 -3.502 1.00 0.00 O ATOM 426 CB HIS A 393 5.001 -4.340 -1.499 1.00 0.00 C ATOM 427 CG HIS A 393 3.553 -4.346 -1.117 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.048 -5.123 -0.096 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.500 -3.664 -1.624 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.747 -4.920 0.008 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.389 -4.037 -0.908 1.00 0.00 N ATOM 0 H HIS A 393 7.106 -4.240 -2.839 1.00 0.00 H new ATOM 0 HA HIS A 393 5.583 -6.316 -2.107 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.603 -4.540 -0.613 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.272 -3.344 -1.850 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.528 -2.957 -2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.088 -5.395 0.720 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.442 -3.689 -1.059 1.00 0.00 H new ATOM 439 N MET A 394 3.875 -4.546 -4.324 1.00 0.00 N ATOM 440 CA MET A 394 2.763 -4.611 -5.265 1.00 0.00 C ATOM 441 C MET A 394 2.999 -5.694 -6.313 1.00 0.00 C ATOM 442 O MET A 394 2.098 -6.472 -6.628 1.00 0.00 O ATOM 443 CB MET A 394 2.567 -3.257 -5.950 1.00 0.00 C ATOM 444 CG MET A 394 2.192 -2.139 -4.990 1.00 0.00 C ATOM 445 SD MET A 394 1.824 -0.591 -5.837 1.00 0.00 S ATOM 446 CE MET A 394 0.249 -0.985 -6.594 1.00 0.00 C ATOM 0 H MET A 394 4.396 -3.669 -4.347 1.00 0.00 H new ATOM 0 HA MET A 394 1.862 -4.862 -4.706 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.486 -2.986 -6.470 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.788 -3.351 -6.707 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.324 -2.444 -4.405 1.00 0.00 H new ATOM 0 HG3 MET A 394 3.010 -1.979 -4.288 1.00 0.00 H new ATOM 0 HE1 MET A 394 -0.243 -0.065 -6.909 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.412 -1.625 -7.461 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.381 -1.505 -5.873 1.00 0.00 H new ATOM 456 N CYS A 395 4.214 -5.738 -6.848 1.00 0.00 N ATOM 457 CA CYS A 395 4.568 -6.726 -7.861 1.00 0.00 C ATOM 458 C CYS A 395 4.034 -8.105 -7.486 1.00 0.00 C ATOM 459 O CYS A 395 3.451 -8.803 -8.316 1.00 0.00 O ATOM 460 CB CYS A 395 6.086 -6.784 -8.039 1.00 0.00 C ATOM 461 SG CYS A 395 6.618 -7.488 -9.617 1.00 0.00 S ATOM 0 H CYS A 395 4.970 -5.101 -6.597 1.00 0.00 H new ATOM 0 HA CYS A 395 4.111 -6.424 -8.803 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.490 -5.776 -7.948 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.514 -7.373 -7.228 1.00 0.00 H new ATOM 0 HG CYS A 395 7.917 -7.493 -9.674 1.00 0.00 H new ATOM 467 N TYR A 396 4.240 -8.492 -6.232 1.00 0.00 N ATOM 468 CA TYR A 396 3.784 -9.789 -5.748 1.00 0.00 C ATOM 469 C TYR A 396 2.342 -9.710 -5.256 1.00 0.00 C ATOM 470 O TYR A 396 1.496 -10.517 -5.643 1.00 0.00 O ATOM 471 CB TYR A 396 4.692 -10.285 -4.621 1.00 0.00 C ATOM 472 CG TYR A 396 6.119 -10.530 -5.058 1.00 0.00 C ATOM 473 CD1 TYR A 396 7.006 -9.475 -5.225 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.579 -11.819 -5.302 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.310 -9.695 -5.624 1.00 0.00 C ATOM 476 CE2 TYR A 396 7.882 -12.048 -5.700 1.00 0.00 C ATOM 477 CZ TYR A 396 8.743 -10.983 -5.861 1.00 0.00 C ATOM 478 OH TYR A 396 10.042 -11.206 -6.257 1.00 0.00 O ATOM 0 H TYR A 396 4.720 -7.926 -5.532 1.00 0.00 H new ATOM 0 HA TYR A 396 3.828 -10.494 -6.578 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.689 -9.553 -3.814 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.281 -11.209 -4.215 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.671 -8.465 -5.040 1.00 0.00 H new ATOM 0 HD2 TYR A 396 5.907 -12.655 -5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.987 -8.863 -5.750 1.00 0.00 H new ATOM 0 HE2 TYR A 396 8.224 -13.056 -5.884 1.00 0.00 H new ATOM 0 HH TYR A 396 10.186 -12.167 -6.381 1.00 0.00 H new ATOM 488 N CYS A 397 2.068 -8.732 -4.400 1.00 0.00 N ATOM 489 CA CYS A 397 0.729 -8.545 -3.853 1.00 0.00 C ATOM 490 C CYS A 397 -0.307 -8.459 -4.970 1.00 0.00 C ATOM 491 O CYS A 397 -1.184 -9.317 -5.084 1.00 0.00 O ATOM 492 CB CYS A 397 0.678 -7.278 -2.997 1.00 0.00 C ATOM 493 SG CYS A 397 -1.008 -6.745 -2.558 1.00 0.00 S ATOM 0 H CYS A 397 2.756 -8.056 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 397 0.494 -9.407 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.244 -7.448 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.175 -6.470 -3.533 1.00 0.00 H new ATOM 0 HG CYS A 397 -0.959 -5.960 -1.523 1.00 0.00 H new ATOM 498 N CYS A 398 -0.200 -7.420 -5.791 1.00 0.00 N ATOM 499 CA CYS A 398 -1.127 -7.222 -6.899 1.00 0.00 C ATOM 500 C CYS A 398 -0.373 -7.003 -8.206 1.00 0.00 C ATOM 501 O CYS A 398 -0.160 -5.873 -8.646 1.00 0.00 O ATOM 502 CB CYS A 398 -2.043 -6.030 -6.617 1.00 0.00 C ATOM 503 SG CYS A 398 -1.165 -4.471 -6.355 1.00 0.00 S ATOM 0 H CYS A 398 0.520 -6.702 -5.710 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.734 -8.122 -6.998 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.733 -5.910 -7.452 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -2.645 -6.249 -5.735 1.00 0.00 H new ATOM 0 HG CYS A 398 -1.443 -4.010 -5.171 1.00 0.00 H new ATOM 509 N PRO A 399 0.041 -8.108 -8.843 1.00 0.00 N ATOM 510 CA PRO A 399 0.779 -8.062 -10.109 1.00 0.00 C ATOM 511 C PRO A 399 -0.093 -7.601 -11.272 1.00 0.00 C ATOM 512 O PRO A 399 0.278 -6.693 -12.015 1.00 0.00 O ATOM 513 CB PRO A 399 1.220 -9.513 -10.315 1.00 0.00 C ATOM 514 CG PRO A 399 0.223 -10.323 -9.560 1.00 0.00 C ATOM 515 CD PRO A 399 -0.179 -9.487 -8.377 1.00 0.00 C ATOM 0 HA PRO A 399 1.605 -7.351 -10.074 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.227 -9.778 -11.372 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.230 -9.677 -9.939 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.640 -10.559 -10.183 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.653 -11.272 -9.239 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.220 -9.656 -8.100 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.425 -9.716 -7.499 1.00 0.00 H new