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 84:sc= 1.32 USER MOD Set 1.2: A 380 CYS SG : rot -56:sc= 1.33 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -3.37! C(o=-0.68!,f=-4.7!) USER MOD Set 1.4: A 397 CYS SG : rot -132:sc= 0.0373 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -1.42 K(o=-1.4,f=-3.1!) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 163:sc= -0.0154 (180deg=-0.394) USER MOD Single : A 395 CYS SG : rot 180:sc= 0 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD Single : A 398 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.267 7.592 -2.317 1.00 0.00 N ATOM 134 CA LYS A 375 0.472 6.252 -2.856 1.00 0.00 C ATOM 135 C LYS A 375 -0.007 5.191 -1.871 1.00 0.00 C ATOM 136 O LYS A 375 0.509 5.086 -0.757 1.00 0.00 O ATOM 137 CB LYS A 375 1.951 6.031 -3.181 1.00 0.00 C ATOM 138 CG LYS A 375 2.347 6.508 -4.568 1.00 0.00 C ATOM 139 CD LYS A 375 2.278 8.021 -4.679 1.00 0.00 C ATOM 140 CE LYS A 375 3.274 8.552 -5.698 1.00 0.00 C ATOM 141 NZ LYS A 375 2.906 8.162 -7.088 1.00 0.00 N ATOM 0 HA LYS A 375 -0.112 6.163 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.559 6.550 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.179 4.969 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 375 3.359 6.172 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 375 1.688 6.058 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 375 1.270 8.320 -4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 375 2.479 8.468 -3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 375 3.323 9.639 -5.626 1.00 0.00 H new ATOM 0 HE3 LYS A 375 4.269 8.172 -5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 3.609 8.543 -7.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 2.884 7.125 -7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 1.967 8.546 -7.319 1.00 0.00 H new ATOM 155 N ILE A 376 -0.994 4.405 -2.288 1.00 0.00 N ATOM 156 CA ILE A 376 -1.539 3.350 -1.443 1.00 0.00 C ATOM 157 C ILE A 376 -2.093 2.204 -2.282 1.00 0.00 C ATOM 158 O ILE A 376 -3.003 2.395 -3.089 1.00 0.00 O ATOM 159 CB ILE A 376 -2.654 3.884 -0.524 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.100 4.957 0.415 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.276 2.746 0.271 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.170 5.685 1.198 1.00 0.00 C ATOM 0 H ILE A 376 -1.432 4.479 -3.206 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.717 2.983 -0.828 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.430 4.335 -1.143 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.403 4.493 1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.532 5.681 -0.169 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.062 3.140 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.702 2.013 -0.415 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.510 2.268 0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.705 6.431 1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.854 6.178 0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.723 4.971 1.809 1.00 0.00 H new ATOM 174 N CYS A 377 -1.539 1.012 -2.086 1.00 0.00 N ATOM 175 CA CYS A 377 -1.978 -0.166 -2.823 1.00 0.00 C ATOM 176 C CYS A 377 -3.501 -0.266 -2.834 1.00 0.00 C ATOM 177 O CYS A 377 -4.146 -0.405 -1.795 1.00 0.00 O ATOM 178 CB CYS A 377 -1.378 -1.432 -2.207 1.00 0.00 C ATOM 179 SG CYS A 377 -1.727 -2.953 -3.146 1.00 0.00 S ATOM 0 H CYS A 377 -0.785 0.837 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.630 -0.070 -3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.298 -1.307 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.762 -1.547 -1.193 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.865 -3.074 -4.111 1.00 0.00 H new ATOM 184 N PRO A 378 -4.090 -0.192 -4.037 1.00 0.00 N ATOM 185 CA PRO A 378 -5.543 -0.273 -4.213 1.00 0.00 C ATOM 186 C PRO A 378 -6.086 -1.668 -3.923 1.00 0.00 C ATOM 187 O PRO A 378 -7.280 -1.924 -4.077 1.00 0.00 O ATOM 188 CB PRO A 378 -5.742 0.083 -5.688 1.00 0.00 C ATOM 189 CG PRO A 378 -4.454 -0.281 -6.342 1.00 0.00 C ATOM 190 CD PRO A 378 -3.383 -0.026 -5.318 1.00 0.00 C ATOM 0 HA PRO A 378 -6.074 0.386 -3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.576 -0.471 -6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.964 1.143 -5.813 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.456 -1.326 -6.653 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.288 0.318 -7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.557 -0.731 -5.416 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.961 0.974 -5.418 1.00 0.00 H new ATOM 198 N ARG A 379 -5.202 -2.566 -3.501 1.00 0.00 N ATOM 199 CA ARG A 379 -5.593 -3.936 -3.191 1.00 0.00 C ATOM 200 C ARG A 379 -5.640 -4.158 -1.682 1.00 0.00 C ATOM 201 O ARG A 379 -6.712 -4.336 -1.103 1.00 0.00 O ATOM 202 CB ARG A 379 -4.619 -4.925 -3.833 1.00 0.00 C ATOM 203 CG ARG A 379 -4.998 -6.381 -3.616 1.00 0.00 C ATOM 204 CD ARG A 379 -6.225 -6.764 -4.430 1.00 0.00 C ATOM 205 NE ARG A 379 -6.381 -8.212 -4.536 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.544 -8.811 -4.768 1.00 0.00 C ATOM 207 NH1 ARG A 379 -8.646 -8.089 -4.918 1.00 0.00 N ATOM 208 NH2 ARG A 379 -7.606 -10.133 -4.850 1.00 0.00 N ATOM 0 H ARG A 379 -4.210 -2.370 -3.366 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.590 -4.104 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.567 -4.728 -4.904 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.621 -4.754 -3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.161 -7.021 -3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.194 -6.554 -2.558 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -7.115 -6.336 -3.968 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.146 -6.334 -5.428 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.552 -8.796 -4.426 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -8.602 -7.072 -4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -9.538 -8.551 -5.096 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -6.760 -10.691 -4.735 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.500 -10.592 -5.028 1.00 0.00 H new ATOM 222 N CYS A 380 -4.471 -4.149 -1.051 1.00 0.00 N ATOM 223 CA CYS A 380 -4.377 -4.351 0.390 1.00 0.00 C ATOM 224 C CYS A 380 -4.604 -3.040 1.139 1.00 0.00 C ATOM 225 O CYS A 380 -5.046 -3.038 2.287 1.00 0.00 O ATOM 226 CB CYS A 380 -3.010 -4.931 0.757 1.00 0.00 C ATOM 227 SG CYS A 380 -1.600 -3.932 0.182 1.00 0.00 S ATOM 0 H CYS A 380 -3.575 -4.004 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.154 -5.057 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -2.950 -5.035 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -2.927 -5.933 0.336 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.688 -3.757 -1.103 1.00 0.00 H new ATOM 232 N ASN A 381 -4.297 -1.928 0.479 1.00 0.00 N ATOM 233 CA ASN A 381 -4.466 -0.611 1.082 1.00 0.00 C ATOM 234 C ASN A 381 -3.531 -0.433 2.274 1.00 0.00 C ATOM 235 O ASN A 381 -3.955 -0.021 3.353 1.00 0.00 O ATOM 236 CB ASN A 381 -5.917 -0.412 1.525 1.00 0.00 C ATOM 237 CG ASN A 381 -6.185 0.998 2.014 1.00 0.00 C ATOM 238 OD1 ASN A 381 -5.938 1.971 1.302 1.00 0.00 O ATOM 239 ND2 ASN A 381 -6.692 1.114 3.236 1.00 0.00 N ATOM 0 H ASN A 381 -3.930 -1.913 -0.473 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.215 0.138 0.331 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.582 -0.637 0.691 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -6.151 -1.120 2.320 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -6.892 2.038 3.619 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.881 0.279 3.791 1.00 0.00 H new ATOM 246 N ALA A 382 -2.255 -0.747 2.070 1.00 0.00 N ATOM 247 CA ALA A 382 -1.259 -0.620 3.126 1.00 0.00 C ATOM 248 C ALA A 382 -0.627 0.768 3.120 1.00 0.00 C ATOM 249 O ALA A 382 -0.951 1.603 2.277 1.00 0.00 O ATOM 250 CB ALA A 382 -0.188 -1.690 2.973 1.00 0.00 C ATOM 0 H ALA A 382 -1.888 -1.091 1.183 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.761 -0.758 4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.549 -1.583 3.769 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.648 -2.676 3.035 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.303 -1.578 2.006 1.00 0.00 H new ATOM 256 N GLN A 383 0.276 1.006 4.066 1.00 0.00 N ATOM 257 CA GLN A 383 0.951 2.294 4.170 1.00 0.00 C ATOM 258 C GLN A 383 2.440 2.154 3.868 1.00 0.00 C ATOM 259 O GLN A 383 3.152 1.406 4.540 1.00 0.00 O ATOM 260 CB GLN A 383 0.756 2.885 5.567 1.00 0.00 C ATOM 261 CG GLN A 383 -0.533 3.677 5.717 1.00 0.00 C ATOM 262 CD GLN A 383 -0.429 4.768 6.765 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.651 4.527 7.952 1.00 0.00 O ATOM 264 NE2 GLN A 383 -0.091 5.976 6.331 1.00 0.00 N ATOM 0 H GLN A 383 0.557 0.324 4.771 1.00 0.00 H new ATOM 0 HA GLN A 383 0.511 2.967 3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.764 2.077 6.299 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.601 3.534 5.799 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.794 4.124 4.758 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.343 2.998 5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 383 0.084 6.131 5.338 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -0.006 6.750 6.990 1.00 0.00 H new ATOM 273 N PHE A 384 2.904 2.876 2.855 1.00 0.00 N ATOM 274 CA PHE A 384 4.308 2.831 2.463 1.00 0.00 C ATOM 275 C PHE A 384 4.933 4.222 2.519 1.00 0.00 C ATOM 276 O PHE A 384 4.256 5.228 2.305 1.00 0.00 O ATOM 277 CB PHE A 384 4.448 2.254 1.053 1.00 0.00 C ATOM 278 CG PHE A 384 3.992 0.827 0.942 1.00 0.00 C ATOM 279 CD1 PHE A 384 2.674 0.528 0.636 1.00 0.00 C ATOM 280 CD2 PHE A 384 4.882 -0.216 1.144 1.00 0.00 C ATOM 281 CE1 PHE A 384 2.253 -0.784 0.534 1.00 0.00 C ATOM 282 CE2 PHE A 384 4.466 -1.530 1.043 1.00 0.00 C ATOM 283 CZ PHE A 384 3.150 -1.815 0.737 1.00 0.00 C ATOM 0 H PHE A 384 2.328 3.500 2.290 1.00 0.00 H new ATOM 0 HA PHE A 384 4.835 2.186 3.166 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.872 2.866 0.359 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.491 2.319 0.744 1.00 0.00 H new ATOM 0 HD1 PHE A 384 1.968 1.329 0.475 1.00 0.00 H new ATOM 0 HD2 PHE A 384 5.913 0.001 1.383 1.00 0.00 H new ATOM 0 HE1 PHE A 384 1.223 -1.004 0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 384 5.170 -2.333 1.203 1.00 0.00 H new ATOM 0 HZ PHE A 384 2.823 -2.841 0.657 1.00 0.00 H new ATOM 293 N ARG A 385 6.229 4.271 2.809 1.00 0.00 N ATOM 294 CA ARG A 385 6.946 5.537 2.895 1.00 0.00 C ATOM 295 C ARG A 385 7.818 5.753 1.662 1.00 0.00 C ATOM 296 O ARG A 385 7.848 6.845 1.093 1.00 0.00 O ATOM 297 CB ARG A 385 7.810 5.574 4.157 1.00 0.00 C ATOM 298 CG ARG A 385 7.026 5.875 5.423 1.00 0.00 C ATOM 299 CD ARG A 385 6.854 7.372 5.630 1.00 0.00 C ATOM 300 NE ARG A 385 8.008 7.968 6.297 1.00 0.00 N ATOM 301 CZ ARG A 385 7.964 9.126 6.947 1.00 0.00 C ATOM 302 NH1 ARG A 385 6.829 9.808 7.016 1.00 0.00 N ATOM 303 NH2 ARG A 385 9.056 9.603 7.529 1.00 0.00 N ATOM 0 H ARG A 385 6.804 3.448 2.988 1.00 0.00 H new ATOM 0 HA ARG A 385 6.210 6.340 2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.313 4.614 4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.587 6.328 4.033 1.00 0.00 H new ATOM 0 HG2 ARG A 385 6.047 5.400 5.367 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.541 5.445 6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 385 6.703 7.856 4.665 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.958 7.555 6.223 1.00 0.00 H new ATOM 0 HE ARG A 385 8.896 7.468 6.262 1.00 0.00 H new ATOM 0 HH11 ARG A 385 5.987 9.444 6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 385 6.798 10.697 7.516 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.931 9.081 7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 385 9.021 10.492 8.028 1.00 0.00 H new ATOM 317 N VAL A 386 8.527 4.706 1.254 1.00 0.00 N ATOM 318 CA VAL A 386 9.400 4.780 0.088 1.00 0.00 C ATOM 319 C VAL A 386 8.651 4.398 -1.184 1.00 0.00 C ATOM 320 O VAL A 386 7.442 4.165 -1.161 1.00 0.00 O ATOM 321 CB VAL A 386 10.625 3.861 0.244 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.455 4.277 1.449 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.189 2.408 0.363 1.00 0.00 C ATOM 0 H VAL A 386 8.514 3.796 1.714 1.00 0.00 H new ATOM 0 HA VAL A 386 9.738 5.813 0.011 1.00 0.00 H new ATOM 0 HB VAL A 386 11.246 3.959 -0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.317 3.616 1.543 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.798 5.303 1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.846 4.210 2.351 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.068 1.772 0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.546 2.291 1.235 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.641 2.118 -0.533 1.00 0.00 H new ATOM 333 N THR A 387 9.377 4.337 -2.296 1.00 0.00 N ATOM 334 CA THR A 387 8.782 3.984 -3.579 1.00 0.00 C ATOM 335 C THR A 387 9.170 2.570 -3.994 1.00 0.00 C ATOM 336 O THR A 387 8.386 1.862 -4.625 1.00 0.00 O ATOM 337 CB THR A 387 9.209 4.967 -4.685 1.00 0.00 C ATOM 338 OG1 THR A 387 8.793 4.476 -5.964 1.00 0.00 O ATOM 339 CG2 THR A 387 10.718 5.167 -4.679 1.00 0.00 C ATOM 0 H THR A 387 10.378 4.528 -2.334 1.00 0.00 H new ATOM 0 HA THR A 387 7.701 4.039 -3.452 1.00 0.00 H new ATOM 0 HB THR A 387 8.731 5.927 -4.492 1.00 0.00 H new ATOM 0 HG1 THR A 387 9.067 5.107 -6.662 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.996 5.865 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 387 11.028 5.568 -3.714 1.00 0.00 H new ATOM 0 HG23 THR A 387 11.212 4.211 -4.850 1.00 0.00 H new ATOM 347 N GLU A 388 10.384 2.164 -3.636 1.00 0.00 N ATOM 348 CA GLU A 388 10.875 0.833 -3.973 1.00 0.00 C ATOM 349 C GLU A 388 9.983 -0.246 -3.363 1.00 0.00 C ATOM 350 O GLU A 388 9.751 -1.290 -3.971 1.00 0.00 O ATOM 351 CB GLU A 388 12.314 0.656 -3.484 1.00 0.00 C ATOM 352 CG GLU A 388 12.492 0.939 -2.001 1.00 0.00 C ATOM 353 CD GLU A 388 12.806 2.396 -1.719 1.00 0.00 C ATOM 354 OE1 GLU A 388 12.631 3.229 -2.632 1.00 0.00 O ATOM 355 OE2 GLU A 388 13.228 2.701 -0.584 1.00 0.00 O ATOM 0 H GLU A 388 11.045 2.738 -3.113 1.00 0.00 H new ATOM 0 HA GLU A 388 10.853 0.730 -5.058 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.637 -0.364 -3.692 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.966 1.319 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 388 11.583 0.658 -1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 388 13.296 0.316 -1.610 1.00 0.00 H new ATOM 362 N ALA A 389 9.487 0.016 -2.159 1.00 0.00 N ATOM 363 CA ALA A 389 8.620 -0.930 -1.467 1.00 0.00 C ATOM 364 C ALA A 389 7.383 -1.250 -2.299 1.00 0.00 C ATOM 365 O ALA A 389 7.123 -2.409 -2.624 1.00 0.00 O ATOM 366 CB ALA A 389 8.217 -0.380 -0.107 1.00 0.00 C ATOM 0 H ALA A 389 9.671 0.876 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 389 9.177 -1.856 -1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.570 -1.097 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.109 -0.209 0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.683 0.561 -0.239 1.00 0.00 H new ATOM 372 N LEU A 390 6.621 -0.216 -2.639 1.00 0.00 N ATOM 373 CA LEU A 390 5.409 -0.386 -3.433 1.00 0.00 C ATOM 374 C LEU A 390 5.705 -1.146 -4.722 1.00 0.00 C ATOM 375 O LEU A 390 4.995 -2.087 -5.077 1.00 0.00 O ATOM 376 CB LEU A 390 4.794 0.975 -3.760 1.00 0.00 C ATOM 377 CG LEU A 390 3.965 1.621 -2.650 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.598 3.050 -3.020 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.713 0.801 -2.373 1.00 0.00 C ATOM 0 H LEU A 390 6.821 0.749 -2.377 1.00 0.00 H new ATOM 0 HA LEU A 390 4.698 -0.967 -2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.598 1.659 -4.030 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.161 0.863 -4.640 1.00 0.00 H new ATOM 0 HG LEU A 390 4.567 1.646 -1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.008 3.493 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.507 3.633 -3.167 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.015 3.049 -3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.135 1.276 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.108 0.743 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.998 -0.204 -2.062 1.00 0.00 H new ATOM 391 N ARG A 391 6.760 -0.733 -5.418 1.00 0.00 N ATOM 392 CA ARG A 391 7.150 -1.375 -6.667 1.00 0.00 C ATOM 393 C ARG A 391 7.160 -2.894 -6.518 1.00 0.00 C ATOM 394 O ARG A 391 6.442 -3.602 -7.223 1.00 0.00 O ATOM 395 CB ARG A 391 8.532 -0.886 -7.106 1.00 0.00 C ATOM 396 CG ARG A 391 8.534 0.539 -7.635 1.00 0.00 C ATOM 397 CD ARG A 391 7.882 0.625 -9.006 1.00 0.00 C ATOM 398 NE ARG A 391 8.679 -0.038 -10.034 1.00 0.00 N ATOM 399 CZ ARG A 391 9.702 0.538 -10.656 1.00 0.00 C ATOM 400 NH1 ARG A 391 10.050 1.782 -10.355 1.00 0.00 N ATOM 401 NH2 ARG A 391 10.379 -0.130 -11.581 1.00 0.00 N ATOM 0 H ARG A 391 7.359 0.043 -5.138 1.00 0.00 H new ATOM 0 HA ARG A 391 6.418 -1.107 -7.429 1.00 0.00 H new ATOM 0 HB2 ARG A 391 9.217 -0.952 -6.261 1.00 0.00 H new ATOM 0 HB3 ARG A 391 8.915 -1.552 -7.879 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.004 1.188 -6.938 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.559 0.905 -7.695 1.00 0.00 H new ATOM 0 HD2 ARG A 391 6.892 0.170 -8.966 1.00 0.00 H new ATOM 0 HD3 ARG A 391 7.741 1.672 -9.275 1.00 0.00 H new ATOM 0 HE ARG A 391 8.437 -0.996 -10.289 1.00 0.00 H new ATOM 0 HH11 ARG A 391 9.532 2.299 -9.644 1.00 0.00 H new ATOM 0 HH12 ARG A 391 10.836 2.222 -10.834 1.00 0.00 H new ATOM 0 HH21 ARG A 391 10.114 -1.087 -11.815 1.00 0.00 H new ATOM 0 HH22 ARG A 391 11.164 0.313 -12.058 1.00 0.00 H new ATOM 415 N GLY A 392 7.979 -3.388 -5.594 1.00 0.00 N ATOM 416 CA GLY A 392 8.067 -4.819 -5.370 1.00 0.00 C ATOM 417 C GLY A 392 6.827 -5.378 -4.700 1.00 0.00 C ATOM 418 O GLY A 392 6.178 -6.279 -5.233 1.00 0.00 O ATOM 0 H GLY A 392 8.583 -2.823 -4.997 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.220 -5.324 -6.324 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.939 -5.034 -4.752 1.00 0.00 H new ATOM 422 N HIS A 393 6.498 -4.845 -3.528 1.00 0.00 N ATOM 423 CA HIS A 393 5.328 -5.298 -2.784 1.00 0.00 C ATOM 424 C HIS A 393 4.139 -5.508 -3.717 1.00 0.00 C ATOM 425 O HIS A 393 3.464 -6.535 -3.655 1.00 0.00 O ATOM 426 CB HIS A 393 4.965 -4.285 -1.697 1.00 0.00 C ATOM 427 CG HIS A 393 3.519 -4.315 -1.310 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.968 -5.314 -0.534 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.508 -3.461 -1.593 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.681 -5.073 -0.359 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.377 -3.954 -0.991 1.00 0.00 N ATOM 0 H HIS A 393 7.025 -4.099 -3.073 1.00 0.00 H new ATOM 0 HA HIS A 393 5.573 -6.251 -2.315 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.573 -4.479 -0.813 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.219 -3.284 -2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.578 -2.559 -2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.994 -5.687 0.205 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.452 -3.526 -1.026 1.00 0.00 H new ATOM 439 N MET A 394 3.889 -4.528 -4.579 1.00 0.00 N ATOM 440 CA MET A 394 2.782 -4.608 -5.525 1.00 0.00 C ATOM 441 C MET A 394 2.993 -5.748 -6.516 1.00 0.00 C ATOM 442 O MET A 394 2.119 -6.598 -6.694 1.00 0.00 O ATOM 443 CB MET A 394 2.631 -3.284 -6.278 1.00 0.00 C ATOM 444 CG MET A 394 1.950 -2.196 -5.464 1.00 0.00 C ATOM 445 SD MET A 394 0.158 -2.194 -5.667 1.00 0.00 S ATOM 446 CE MET A 394 -0.058 -0.780 -6.746 1.00 0.00 C ATOM 0 H MET A 394 4.437 -3.670 -4.642 1.00 0.00 H new ATOM 0 HA MET A 394 1.870 -4.805 -4.962 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.617 -2.934 -6.583 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.058 -3.457 -7.189 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.192 -2.331 -4.410 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.346 -1.225 -5.760 1.00 0.00 H new ATOM 0 HE1 MET A 394 -1.046 -0.819 -7.204 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.037 0.138 -6.166 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.704 -0.797 -7.525 1.00 0.00 H new ATOM 456 N CYS A 395 4.156 -5.761 -7.157 1.00 0.00 N ATOM 457 CA CYS A 395 4.481 -6.798 -8.130 1.00 0.00 C ATOM 458 C CYS A 395 3.987 -8.161 -7.658 1.00 0.00 C ATOM 459 O CYS A 395 3.382 -8.912 -8.424 1.00 0.00 O ATOM 460 CB CYS A 395 5.991 -6.844 -8.371 1.00 0.00 C ATOM 461 SG CYS A 395 6.461 -7.524 -9.980 1.00 0.00 S ATOM 0 H CYS A 395 4.890 -5.066 -7.021 1.00 0.00 H new ATOM 0 HA CYS A 395 3.978 -6.555 -9.066 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.393 -5.835 -8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.455 -7.441 -7.586 1.00 0.00 H new ATOM 0 HG CYS A 395 7.756 -7.520 -10.091 1.00 0.00 H new ATOM 467 N TYR A 396 4.250 -8.475 -6.395 1.00 0.00 N ATOM 468 CA TYR A 396 3.835 -9.750 -5.822 1.00 0.00 C ATOM 469 C TYR A 396 2.395 -9.681 -5.324 1.00 0.00 C ATOM 470 O TYR A 396 1.538 -10.452 -5.758 1.00 0.00 O ATOM 471 CB TYR A 396 4.765 -10.143 -4.672 1.00 0.00 C ATOM 472 CG TYR A 396 6.135 -10.590 -5.128 1.00 0.00 C ATOM 473 CD1 TYR A 396 7.117 -9.664 -5.457 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.449 -11.940 -5.228 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.370 -10.069 -5.875 1.00 0.00 C ATOM 476 CE2 TYR A 396 7.700 -12.354 -5.643 1.00 0.00 C ATOM 477 CZ TYR A 396 8.657 -11.415 -5.966 1.00 0.00 C ATOM 478 OH TYR A 396 9.904 -11.822 -6.380 1.00 0.00 O ATOM 0 H TYR A 396 4.749 -7.864 -5.748 1.00 0.00 H new ATOM 0 HA TYR A 396 3.894 -10.507 -6.604 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.875 -9.293 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.302 -10.946 -4.099 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.897 -8.609 -5.385 1.00 0.00 H new ATOM 0 HD2 TYR A 396 5.702 -12.678 -4.977 1.00 0.00 H new ATOM 0 HE1 TYR A 396 9.121 -9.335 -6.129 1.00 0.00 H new ATOM 0 HE2 TYR A 396 7.927 -13.407 -5.714 1.00 0.00 H new ATOM 0 HH TYR A 396 9.943 -12.801 -6.388 1.00 0.00 H new ATOM 488 N CYS A 397 2.135 -8.751 -4.411 1.00 0.00 N ATOM 489 CA CYS A 397 0.799 -8.579 -3.853 1.00 0.00 C ATOM 490 C CYS A 397 -0.247 -8.491 -4.962 1.00 0.00 C ATOM 491 O CYS A 397 -1.074 -9.389 -5.121 1.00 0.00 O ATOM 492 CB CYS A 397 0.744 -7.321 -2.985 1.00 0.00 C ATOM 493 SG CYS A 397 -0.941 -6.819 -2.508 1.00 0.00 S ATOM 0 H CYS A 397 2.832 -8.105 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 397 0.576 -9.449 -3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.331 -7.490 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.217 -6.500 -3.524 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.094 -5.547 -2.730 1.00 0.00 H new ATOM 498 N CYS A 398 -0.202 -7.405 -5.725 1.00 0.00 N ATOM 499 CA CYS A 398 -1.145 -7.199 -6.818 1.00 0.00 C ATOM 500 C CYS A 398 -0.411 -7.035 -8.145 1.00 0.00 C ATOM 501 O CYS A 398 -0.155 -5.924 -8.608 1.00 0.00 O ATOM 502 CB CYS A 398 -2.013 -5.970 -6.546 1.00 0.00 C ATOM 503 SG CYS A 398 -3.530 -5.905 -7.527 1.00 0.00 S ATOM 0 H CYS A 398 0.477 -6.653 -5.607 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.785 -8.079 -6.884 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.276 -5.951 -5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.426 -5.073 -6.744 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.197 -4.831 -7.224 1.00 0.00 H new ATOM 509 N PRO A 399 -0.064 -8.168 -8.773 1.00 0.00 N ATOM 510 CA PRO A 399 0.646 -8.177 -10.055 1.00 0.00 C ATOM 511 C PRO A 399 -0.229 -7.692 -11.206 1.00 0.00 C ATOM 512 O PRO A 399 0.219 -7.621 -12.350 1.00 0.00 O ATOM 513 CB PRO A 399 1.014 -9.650 -10.247 1.00 0.00 C ATOM 514 CG PRO A 399 -0.002 -10.401 -9.458 1.00 0.00 C ATOM 515 CD PRO A 399 -0.338 -9.529 -8.280 1.00 0.00 C ATOM 0 HA PRO A 399 1.505 -7.506 -10.049 1.00 0.00 H new ATOM 0 HB2 PRO A 399 0.985 -9.931 -11.300 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.023 -9.856 -9.890 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.889 -10.606 -10.058 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.391 -11.364 -9.131 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.379 -9.645 -7.978 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.275 -9.773 -7.412 1.00 0.00 H new