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 130:sc= -0.0372 USER MOD Set 1.2: A 380 CYS SG : rot -120:sc= -4.8! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -3.37 K(o=-8.1,f=-8.8) USER MOD Set 1.4: A 397 CYS SG : rot -144:sc= 0.0654 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc=-0.000679 K(o=-0.00068,f=-1.1) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 168:sc=-0.00255 (180deg=-0.176) 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 0.192 7.626 -1.808 1.00 0.00 N ATOM 134 CA LYS A 375 0.442 6.313 -2.391 1.00 0.00 C ATOM 135 C LYS A 375 -0.018 5.205 -1.449 1.00 0.00 C ATOM 136 O LYS A 375 0.578 4.987 -0.394 1.00 0.00 O ATOM 137 CB LYS A 375 1.930 6.146 -2.705 1.00 0.00 C ATOM 138 CG LYS A 375 2.417 7.038 -3.833 1.00 0.00 C ATOM 139 CD LYS A 375 2.692 8.451 -3.347 1.00 0.00 C ATOM 140 CE LYS A 375 3.490 9.247 -4.370 1.00 0.00 C ATOM 141 NZ LYS A 375 2.734 9.435 -5.639 1.00 0.00 N ATOM 0 HA LYS A 375 -0.128 6.239 -3.317 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.509 6.362 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.123 5.106 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 375 3.325 6.617 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 375 1.670 7.064 -4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 375 1.748 8.958 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 375 3.240 8.413 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 375 3.747 10.221 -3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 375 4.428 8.733 -4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 3.311 9.982 -6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 2.511 8.507 -6.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 1.851 9.948 -5.444 1.00 0.00 H new ATOM 155 N ILE A 376 -1.079 4.506 -1.838 1.00 0.00 N ATOM 156 CA ILE A 376 -1.615 3.418 -1.030 1.00 0.00 C ATOM 157 C ILE A 376 -2.158 2.296 -1.908 1.00 0.00 C ATOM 158 O ILE A 376 -3.124 2.485 -2.649 1.00 0.00 O ATOM 159 CB ILE A 376 -2.736 3.911 -0.095 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.247 5.094 0.744 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.213 2.780 0.803 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.367 5.900 1.363 1.00 0.00 C ATOM 0 H ILE A 376 -1.584 4.674 -2.708 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.791 3.037 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.576 4.244 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.597 4.723 1.536 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.643 5.749 0.116 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.005 3.144 1.457 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.596 1.965 0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.380 2.419 1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.947 6.722 1.943 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.005 6.301 0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.958 5.259 2.017 1.00 0.00 H new ATOM 174 N CYS A 377 -1.533 1.127 -1.819 1.00 0.00 N ATOM 175 CA CYS A 377 -1.953 -0.027 -2.604 1.00 0.00 C ATOM 176 C CYS A 377 -3.475 -0.121 -2.662 1.00 0.00 C ATOM 177 O CYS A 377 -4.148 -0.319 -1.651 1.00 0.00 O ATOM 178 CB CYS A 377 -1.374 -1.312 -2.010 1.00 0.00 C ATOM 179 SG CYS A 377 -1.294 -2.704 -3.183 1.00 0.00 S ATOM 0 H CYS A 377 -0.733 0.954 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.576 0.099 -3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.370 -1.107 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.979 -1.608 -1.153 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.102 -3.222 -3.161 1.00 0.00 H new ATOM 184 N PRO A 378 -4.031 0.025 -3.874 1.00 0.00 N ATOM 185 CA PRO A 378 -5.479 -0.040 -4.093 1.00 0.00 C ATOM 186 C PRO A 378 -6.031 -1.448 -3.901 1.00 0.00 C ATOM 187 O PRO A 378 -7.212 -1.701 -4.144 1.00 0.00 O ATOM 188 CB PRO A 378 -5.637 0.402 -5.550 1.00 0.00 C ATOM 189 CG PRO A 378 -4.332 0.074 -6.189 1.00 0.00 C ATOM 190 CD PRO A 378 -3.289 0.264 -5.123 1.00 0.00 C ATOM 0 HA PRO A 378 -6.027 0.580 -3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.459 -0.123 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.855 1.468 -5.619 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.327 -0.950 -6.562 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.141 0.725 -7.042 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.463 -0.437 -5.240 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.863 1.267 -5.152 1.00 0.00 H new ATOM 198 N ARG A 379 -5.171 -2.362 -3.463 1.00 0.00 N ATOM 199 CA ARG A 379 -5.574 -3.745 -3.239 1.00 0.00 C ATOM 200 C ARG A 379 -5.638 -4.058 -1.747 1.00 0.00 C ATOM 201 O ARG A 379 -6.664 -4.514 -1.241 1.00 0.00 O ATOM 202 CB ARG A 379 -4.599 -4.700 -3.930 1.00 0.00 C ATOM 203 CG ARG A 379 -4.892 -6.168 -3.663 1.00 0.00 C ATOM 204 CD ARG A 379 -6.110 -6.643 -4.440 1.00 0.00 C ATOM 205 NE ARG A 379 -6.213 -8.100 -4.459 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.340 -8.754 -4.718 1.00 0.00 C ATOM 207 NH1 ARG A 379 -8.454 -8.084 -4.979 1.00 0.00 N ATOM 208 NH2 ARG A 379 -7.353 -10.080 -4.717 1.00 0.00 N ATOM 0 H ARG A 379 -4.191 -2.170 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.569 -3.881 -3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.629 -4.522 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.586 -4.474 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.026 -6.769 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.058 -6.319 -2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -7.011 -6.222 -3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.056 -6.270 -5.463 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.374 -8.645 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -8.447 -7.064 -4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -9.318 -8.589 -5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -6.497 -10.598 -4.517 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.219 -10.582 -4.916 1.00 0.00 H new ATOM 222 N CYS A 380 -4.536 -3.810 -1.048 1.00 0.00 N ATOM 223 CA CYS A 380 -4.465 -4.065 0.386 1.00 0.00 C ATOM 224 C CYS A 380 -4.210 -2.773 1.157 1.00 0.00 C ATOM 225 O CYS A 380 -3.696 -2.797 2.274 1.00 0.00 O ATOM 226 CB CYS A 380 -3.362 -5.081 0.690 1.00 0.00 C ATOM 227 SG CYS A 380 -1.676 -4.458 0.394 1.00 0.00 S ATOM 0 H CYS A 380 -3.679 -3.432 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.424 -4.473 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.446 -5.391 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.522 -5.969 0.079 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.090 -5.200 -0.498 1.00 0.00 H new ATOM 232 N ASN A 381 -4.573 -1.648 0.551 1.00 0.00 N ATOM 233 CA ASN A 381 -4.383 -0.346 1.180 1.00 0.00 C ATOM 234 C ASN A 381 -3.105 -0.325 2.012 1.00 0.00 C ATOM 235 O ASN A 381 -3.039 0.331 3.052 1.00 0.00 O ATOM 236 CB ASN A 381 -5.585 -0.001 2.061 1.00 0.00 C ATOM 237 CG ASN A 381 -6.819 0.340 1.249 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.796 0.302 0.019 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.905 0.676 1.935 1.00 0.00 N ATOM 0 H ASN A 381 -5.000 -1.611 -0.374 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.294 0.401 0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.806 -0.844 2.716 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.331 0.843 2.703 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.765 0.916 1.442 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -7.879 0.694 2.955 1.00 0.00 H new ATOM 246 N ALA A 382 -2.091 -1.047 1.548 1.00 0.00 N ATOM 247 CA ALA A 382 -0.814 -1.110 2.248 1.00 0.00 C ATOM 248 C ALA A 382 -0.184 0.274 2.366 1.00 0.00 C ATOM 249 O ALA A 382 -0.126 1.024 1.392 1.00 0.00 O ATOM 250 CB ALA A 382 0.133 -2.064 1.534 1.00 0.00 C ATOM 0 H ALA A 382 -2.129 -1.597 0.690 1.00 0.00 H new ATOM 0 HA ALA A 382 -0.998 -1.484 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.083 -2.101 2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.307 -3.061 1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.303 -1.714 0.516 1.00 0.00 H new ATOM 256 N GLN A 383 0.286 0.604 3.565 1.00 0.00 N ATOM 257 CA GLN A 383 0.910 1.899 3.809 1.00 0.00 C ATOM 258 C GLN A 383 2.428 1.802 3.695 1.00 0.00 C ATOM 259 O GLN A 383 3.071 1.064 4.441 1.00 0.00 O ATOM 260 CB GLN A 383 0.523 2.422 5.194 1.00 0.00 C ATOM 261 CG GLN A 383 -0.882 2.999 5.256 1.00 0.00 C ATOM 262 CD GLN A 383 -1.127 3.803 6.517 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.340 4.681 6.871 1.00 0.00 O ATOM 264 NE2 GLN A 383 -2.225 3.507 7.204 1.00 0.00 N ATOM 0 H GLN A 383 0.247 -0.007 4.381 1.00 0.00 H new ATOM 0 HA GLN A 383 0.551 2.596 3.052 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.605 1.610 5.916 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.236 3.190 5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.048 3.635 4.386 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.607 2.187 5.201 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -2.850 2.771 6.874 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -2.443 4.015 8.061 1.00 0.00 H new ATOM 273 N PHE A 384 2.994 2.552 2.755 1.00 0.00 N ATOM 274 CA PHE A 384 4.437 2.550 2.542 1.00 0.00 C ATOM 275 C PHE A 384 4.997 3.968 2.594 1.00 0.00 C ATOM 276 O PHE A 384 4.249 4.945 2.534 1.00 0.00 O ATOM 277 CB PHE A 384 4.774 1.905 1.196 1.00 0.00 C ATOM 278 CG PHE A 384 4.758 0.404 1.229 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.755 -0.298 1.887 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.746 -0.305 0.602 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.743 -1.680 1.920 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.729 -1.687 0.632 1.00 0.00 C ATOM 283 CZ PHE A 384 4.729 -2.375 1.291 1.00 0.00 C ATOM 0 H PHE A 384 2.476 3.169 2.129 1.00 0.00 H new ATOM 0 HA PHE A 384 4.896 1.968 3.341 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.061 2.251 0.448 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.760 2.243 0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.551 0.241 2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.962 0.228 0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.526 -2.215 2.437 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.934 -2.228 0.140 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.718 -3.455 1.314 1.00 0.00 H new ATOM 293 N ARG A 385 6.317 4.073 2.708 1.00 0.00 N ATOM 294 CA ARG A 385 6.978 5.371 2.770 1.00 0.00 C ATOM 295 C ARG A 385 7.759 5.645 1.489 1.00 0.00 C ATOM 296 O ARG A 385 7.651 6.722 0.901 1.00 0.00 O ATOM 297 CB ARG A 385 7.917 5.432 3.976 1.00 0.00 C ATOM 298 CG ARG A 385 8.338 6.844 4.350 1.00 0.00 C ATOM 299 CD ARG A 385 9.096 6.869 5.668 1.00 0.00 C ATOM 300 NE ARG A 385 9.220 8.222 6.203 1.00 0.00 N ATOM 301 CZ ARG A 385 10.163 9.078 5.827 1.00 0.00 C ATOM 302 NH1 ARG A 385 11.062 8.722 4.919 1.00 0.00 N ATOM 303 NH2 ARG A 385 10.210 10.292 6.360 1.00 0.00 N ATOM 0 H ARG A 385 6.950 3.275 2.759 1.00 0.00 H new ATOM 0 HA ARG A 385 6.210 6.137 2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.425 4.970 4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.808 4.841 3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 385 8.965 7.259 3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.456 7.480 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 385 8.582 6.238 6.393 1.00 0.00 H new ATOM 0 HD3 ARG A 385 10.089 6.444 5.523 1.00 0.00 H new ATOM 0 HE ARG A 385 8.545 8.526 6.904 1.00 0.00 H new ATOM 0 HH11 ARG A 385 11.030 7.789 4.508 1.00 0.00 H new ATOM 0 HH12 ARG A 385 11.785 9.381 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.521 10.569 7.060 1.00 0.00 H new ATOM 0 HH22 ARG A 385 10.935 10.948 6.070 1.00 0.00 H new ATOM 317 N VAL A 386 8.547 4.664 1.061 1.00 0.00 N ATOM 318 CA VAL A 386 9.347 4.799 -0.151 1.00 0.00 C ATOM 319 C VAL A 386 8.684 4.093 -1.328 1.00 0.00 C ATOM 320 O VAL A 386 7.821 3.234 -1.146 1.00 0.00 O ATOM 321 CB VAL A 386 10.763 4.226 0.045 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.487 4.962 1.162 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.699 2.734 0.332 1.00 0.00 C ATOM 0 H VAL A 386 8.649 3.767 1.536 1.00 0.00 H new ATOM 0 HA VAL A 386 9.421 5.865 -0.365 1.00 0.00 H new ATOM 0 HB VAL A 386 11.326 4.371 -0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.486 4.543 1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.566 6.019 0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.929 4.851 2.092 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.709 2.346 0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 386 10.119 2.562 1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.223 2.223 -0.505 1.00 0.00 H new ATOM 333 N THR A 387 9.092 4.461 -2.539 1.00 0.00 N ATOM 334 CA THR A 387 8.538 3.865 -3.747 1.00 0.00 C ATOM 335 C THR A 387 8.942 2.400 -3.873 1.00 0.00 C ATOM 336 O THR A 387 8.092 1.512 -3.887 1.00 0.00 O ATOM 337 CB THR A 387 8.995 4.622 -5.008 1.00 0.00 C ATOM 338 OG1 THR A 387 8.849 6.033 -4.812 1.00 0.00 O ATOM 339 CG2 THR A 387 8.188 4.188 -6.222 1.00 0.00 C ATOM 0 H THR A 387 9.805 5.170 -2.708 1.00 0.00 H new ATOM 0 HA THR A 387 7.453 3.934 -3.664 1.00 0.00 H new ATOM 0 HB THR A 387 10.044 4.387 -5.186 1.00 0.00 H new ATOM 0 HG1 THR A 387 9.143 6.507 -5.617 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.529 4.736 -7.100 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.324 3.119 -6.386 1.00 0.00 H new ATOM 0 HG23 THR A 387 7.132 4.397 -6.051 1.00 0.00 H new ATOM 347 N GLU A 388 10.246 2.157 -3.963 1.00 0.00 N ATOM 348 CA GLU A 388 10.762 0.799 -4.088 1.00 0.00 C ATOM 349 C GLU A 388 9.909 -0.183 -3.289 1.00 0.00 C ATOM 350 O GLU A 388 9.719 -1.329 -3.695 1.00 0.00 O ATOM 351 CB GLU A 388 12.214 0.736 -3.609 1.00 0.00 C ATOM 352 CG GLU A 388 12.391 1.116 -2.149 1.00 0.00 C ATOM 353 CD GLU A 388 13.794 0.844 -1.641 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.273 -0.298 -1.805 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.413 1.773 -1.080 1.00 0.00 O ATOM 0 H GLU A 388 10.963 2.882 -3.952 1.00 0.00 H new ATOM 0 HA GLU A 388 10.721 0.517 -5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.594 -0.274 -3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.820 1.401 -4.225 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.162 2.174 -2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 388 11.675 0.560 -1.543 1.00 0.00 H new ATOM 362 N ALA A 389 9.398 0.276 -2.152 1.00 0.00 N ATOM 363 CA ALA A 389 8.564 -0.560 -1.297 1.00 0.00 C ATOM 364 C ALA A 389 7.295 -0.993 -2.022 1.00 0.00 C ATOM 365 O ALA A 389 7.003 -2.185 -2.126 1.00 0.00 O ATOM 366 CB ALA A 389 8.215 0.180 -0.014 1.00 0.00 C ATOM 0 H ALA A 389 9.547 1.222 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 389 9.130 -1.456 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.592 -0.456 0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.131 0.433 0.520 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.672 1.093 -0.257 1.00 0.00 H new ATOM 372 N LEU A 390 6.543 -0.019 -2.523 1.00 0.00 N ATOM 373 CA LEU A 390 5.304 -0.300 -3.239 1.00 0.00 C ATOM 374 C LEU A 390 5.582 -1.063 -4.530 1.00 0.00 C ATOM 375 O LEU A 390 4.884 -2.023 -4.857 1.00 0.00 O ATOM 376 CB LEU A 390 4.567 1.004 -3.553 1.00 0.00 C ATOM 377 CG LEU A 390 3.760 1.612 -2.405 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.497 3.088 -2.660 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.451 0.860 -2.216 1.00 0.00 C ATOM 0 H LEU A 390 6.770 0.972 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 390 4.676 -0.921 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.298 1.740 -3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 390 3.892 0.824 -4.390 1.00 0.00 H new ATOM 0 HG LEU A 390 4.343 1.521 -1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.922 3.503 -1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.446 3.617 -2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 390 2.935 3.203 -3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.890 1.307 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.862 0.918 -3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.661 -0.184 -1.986 1.00 0.00 H new ATOM 391 N ARG A 391 6.606 -0.632 -5.258 1.00 0.00 N ATOM 392 CA ARG A 391 6.977 -1.276 -6.512 1.00 0.00 C ATOM 393 C ARG A 391 7.040 -2.791 -6.347 1.00 0.00 C ATOM 394 O ARG A 391 6.385 -3.533 -7.078 1.00 0.00 O ATOM 395 CB ARG A 391 8.328 -0.749 -7.001 1.00 0.00 C ATOM 396 CG ARG A 391 8.258 0.650 -7.592 1.00 0.00 C ATOM 397 CD ARG A 391 9.633 1.148 -8.008 1.00 0.00 C ATOM 398 NE ARG A 391 10.017 0.658 -9.329 1.00 0.00 N ATOM 399 CZ ARG A 391 10.896 1.271 -10.113 1.00 0.00 C ATOM 400 NH1 ARG A 391 11.480 2.391 -9.711 1.00 0.00 N ATOM 401 NH2 ARG A 391 11.194 0.763 -11.302 1.00 0.00 N ATOM 0 H ARG A 391 7.194 0.161 -5.001 1.00 0.00 H new ATOM 0 HA ARG A 391 6.213 -1.040 -7.253 1.00 0.00 H new ATOM 0 HB2 ARG A 391 9.031 -0.748 -6.168 1.00 0.00 H new ATOM 0 HB3 ARG A 391 8.725 -1.432 -7.752 1.00 0.00 H new ATOM 0 HG2 ARG A 391 7.594 0.648 -8.456 1.00 0.00 H new ATOM 0 HG3 ARG A 391 7.828 1.334 -6.861 1.00 0.00 H new ATOM 0 HD2 ARG A 391 9.638 2.238 -8.010 1.00 0.00 H new ATOM 0 HD3 ARG A 391 10.372 0.827 -7.274 1.00 0.00 H new ATOM 0 HE ARG A 391 9.586 -0.202 -9.668 1.00 0.00 H new ATOM 0 HH11 ARG A 391 11.255 2.784 -8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 391 12.155 2.860 -10.315 1.00 0.00 H new ATOM 0 HH21 ARG A 391 10.748 -0.099 -11.615 1.00 0.00 H new ATOM 0 HH22 ARG A 391 11.869 1.235 -11.903 1.00 0.00 H new ATOM 415 N GLY A 392 7.834 -3.244 -5.382 1.00 0.00 N ATOM 416 CA GLY A 392 7.969 -4.669 -5.139 1.00 0.00 C ATOM 417 C GLY A 392 6.737 -5.265 -4.486 1.00 0.00 C ATOM 418 O GLY A 392 6.109 -6.169 -5.037 1.00 0.00 O ATOM 0 H GLY A 392 8.386 -2.650 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.159 -5.179 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.836 -4.845 -4.502 1.00 0.00 H new ATOM 422 N HIS A 393 6.391 -4.758 -3.306 1.00 0.00 N ATOM 423 CA HIS A 393 5.227 -5.247 -2.576 1.00 0.00 C ATOM 424 C HIS A 393 4.043 -5.453 -3.517 1.00 0.00 C ATOM 425 O HIS A 393 3.357 -6.472 -3.452 1.00 0.00 O ATOM 426 CB HIS A 393 4.847 -4.268 -1.466 1.00 0.00 C ATOM 427 CG HIS A 393 3.392 -4.300 -1.111 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.905 -4.937 0.011 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.316 -3.767 -1.737 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.592 -4.796 0.059 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.210 -4.090 -0.990 1.00 0.00 N ATOM 0 H HIS A 393 6.900 -4.009 -2.836 1.00 0.00 H new ATOM 0 HA HIS A 393 5.485 -6.207 -2.130 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.435 -4.494 -0.576 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.115 -3.258 -1.776 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.326 -3.195 -2.653 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.942 -5.191 0.826 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.249 -3.827 -1.210 1.00 0.00 H new ATOM 439 N MET A 394 3.811 -4.478 -4.389 1.00 0.00 N ATOM 440 CA MET A 394 2.710 -4.553 -5.343 1.00 0.00 C ATOM 441 C MET A 394 2.952 -5.658 -6.366 1.00 0.00 C ATOM 442 O MET A 394 2.061 -6.460 -6.650 1.00 0.00 O ATOM 443 CB MET A 394 2.533 -3.211 -6.057 1.00 0.00 C ATOM 444 CG MET A 394 2.070 -2.092 -5.139 1.00 0.00 C ATOM 445 SD MET A 394 2.071 -0.482 -5.952 1.00 0.00 S ATOM 446 CE MET A 394 0.745 -0.700 -7.137 1.00 0.00 C ATOM 0 H MET A 394 4.370 -3.627 -4.455 1.00 0.00 H new ATOM 0 HA MET A 394 1.799 -4.786 -4.791 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.479 -2.925 -6.516 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.810 -3.330 -6.864 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.065 -2.313 -4.781 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.719 -2.053 -4.264 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.479 0.266 -7.567 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.072 -1.373 -7.930 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.124 -1.126 -6.636 1.00 0.00 H new ATOM 456 N CYS A 395 4.160 -5.695 -6.916 1.00 0.00 N ATOM 457 CA CYS A 395 4.518 -6.702 -7.909 1.00 0.00 C ATOM 458 C CYS A 395 4.028 -8.083 -7.485 1.00 0.00 C ATOM 459 O CYS A 395 3.397 -8.796 -8.265 1.00 0.00 O ATOM 460 CB CYS A 395 6.033 -6.727 -8.117 1.00 0.00 C ATOM 461 SG CYS A 395 6.588 -7.919 -9.358 1.00 0.00 S ATOM 0 H CYS A 395 4.909 -5.039 -6.691 1.00 0.00 H new ATOM 0 HA CYS A 395 4.034 -6.438 -8.849 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.365 -5.731 -8.411 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.516 -6.956 -7.167 1.00 0.00 H new ATOM 0 HG CYS A 395 7.883 -7.864 -9.464 1.00 0.00 H new ATOM 467 N TYR A 396 4.323 -8.454 -6.244 1.00 0.00 N ATOM 468 CA TYR A 396 3.916 -9.751 -5.717 1.00 0.00 C ATOM 469 C TYR A 396 2.472 -9.710 -5.225 1.00 0.00 C ATOM 470 O TYR A 396 1.674 -10.596 -5.532 1.00 0.00 O ATOM 471 CB TYR A 396 4.843 -10.175 -4.576 1.00 0.00 C ATOM 472 CG TYR A 396 6.280 -10.372 -5.005 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.603 -11.238 -6.042 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.313 -9.693 -4.372 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.914 -11.421 -6.437 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.627 -9.869 -4.761 1.00 0.00 C ATOM 477 CZ TYR A 396 8.922 -10.734 -5.794 1.00 0.00 C ATOM 478 OH TYR A 396 10.230 -10.914 -6.183 1.00 0.00 O ATOM 0 H TYR A 396 4.842 -7.875 -5.584 1.00 0.00 H new ATOM 0 HA TYR A 396 3.986 -10.481 -6.524 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.807 -9.420 -3.790 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.471 -11.104 -4.143 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.816 -11.777 -6.548 1.00 0.00 H new ATOM 0 HD2 TYR A 396 7.085 -9.016 -3.562 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.148 -12.098 -7.245 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.419 -9.332 -4.259 1.00 0.00 H new ATOM 0 HH TYR A 396 10.816 -10.356 -5.630 1.00 0.00 H new ATOM 488 N CYS A 397 2.143 -8.674 -4.461 1.00 0.00 N ATOM 489 CA CYS A 397 0.797 -8.515 -3.926 1.00 0.00 C ATOM 490 C CYS A 397 -0.243 -8.585 -5.040 1.00 0.00 C ATOM 491 O CYS A 397 -1.078 -9.489 -5.069 1.00 0.00 O ATOM 492 CB CYS A 397 0.675 -7.184 -3.182 1.00 0.00 C ATOM 493 SG CYS A 397 -1.042 -6.650 -2.890 1.00 0.00 S ATOM 0 H CYS A 397 2.791 -7.931 -4.198 1.00 0.00 H new ATOM 0 HA CYS A 397 0.612 -9.332 -3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.186 -7.268 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.192 -6.412 -3.752 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.116 -5.356 -2.986 1.00 0.00 H new ATOM 498 N CYS A 398 -0.186 -7.624 -5.956 1.00 0.00 N ATOM 499 CA CYS A 398 -1.123 -7.575 -7.073 1.00 0.00 C ATOM 500 C CYS A 398 -0.387 -7.349 -8.390 1.00 0.00 C ATOM 501 O CYS A 398 -0.281 -6.227 -8.886 1.00 0.00 O ATOM 502 CB CYS A 398 -2.153 -6.466 -6.853 1.00 0.00 C ATOM 503 SG CYS A 398 -3.727 -6.742 -7.699 1.00 0.00 S ATOM 0 H CYS A 398 0.499 -6.868 -5.947 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.638 -8.534 -7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.340 -6.366 -5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.731 -5.520 -7.193 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.532 -5.752 -7.451 1.00 0.00 H new ATOM 509 N PRO A 399 0.135 -8.439 -8.970 1.00 0.00 N ATOM 510 CA PRO A 399 0.871 -8.386 -10.237 1.00 0.00 C ATOM 511 C PRO A 399 -0.036 -8.070 -11.421 1.00 0.00 C ATOM 512 O PRO A 399 0.431 -7.629 -12.471 1.00 0.00 O ATOM 513 CB PRO A 399 1.452 -9.796 -10.369 1.00 0.00 C ATOM 514 CG PRO A 399 0.534 -10.660 -9.575 1.00 0.00 C ATOM 515 CD PRO A 399 0.047 -9.809 -8.435 1.00 0.00 C ATOM 0 HA PRO A 399 1.624 -7.598 -10.238 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.491 -10.112 -11.411 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.471 -9.842 -9.984 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.299 -11.009 -10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 399 1.052 -11.546 -9.207 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -0.974 -10.064 -8.150 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.666 -9.934 -7.547 1.00 0.00 H new