USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=7 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 159:sc= -1.23 USER MOD Set 1.2: A 380 CYS SG : rot -50:sc= -0.532 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -2.87! X(o=-5.6!,f=-5.8) USER MOD Set 1.4: A 397 CYS SG : rot -90:sc= -1.01 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 383 GLN : amide:sc= -4.4! C(o=-4.4!,f=-4.8!) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 395 CYS SG : rot -33:sc= -0.398 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD Single : A 398 CYS SG : rot 140:sc= -0.979 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.078 7.361 -1.531 1.00 0.00 N ATOM 134 CA LYS A 375 0.232 6.095 -2.238 1.00 0.00 C ATOM 135 C LYS A 375 -0.070 4.917 -1.317 1.00 0.00 C ATOM 136 O LYS A 375 0.624 4.701 -0.323 1.00 0.00 O ATOM 137 CB LYS A 375 1.651 5.969 -2.796 1.00 0.00 C ATOM 138 CG LYS A 375 1.834 6.634 -4.150 1.00 0.00 C ATOM 139 CD LYS A 375 1.541 5.671 -5.288 1.00 0.00 C ATOM 140 CE LYS A 375 1.889 6.282 -6.637 1.00 0.00 C ATOM 141 NZ LYS A 375 1.794 5.284 -7.739 1.00 0.00 N ATOM 0 HA LYS A 375 -0.480 6.079 -3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.352 6.409 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 375 1.906 4.913 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 375 1.174 7.498 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 375 2.855 7.005 -4.239 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.111 4.753 -5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.486 5.397 -5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 375 1.217 7.115 -6.843 1.00 0.00 H new ATOM 0 HE3 LYS A 375 2.900 6.689 -6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 2.039 5.739 -8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 2.454 4.501 -7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 0.823 4.914 -7.790 1.00 0.00 H new ATOM 155 N ILE A 376 -1.107 4.159 -1.655 1.00 0.00 N ATOM 156 CA ILE A 376 -1.498 3.002 -0.860 1.00 0.00 C ATOM 157 C ILE A 376 -2.127 1.921 -1.733 1.00 0.00 C ATOM 158 O ILE A 376 -3.216 2.104 -2.279 1.00 0.00 O ATOM 159 CB ILE A 376 -2.493 3.391 0.250 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.865 4.425 1.188 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.929 2.158 1.027 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.844 5.017 2.177 1.00 0.00 C ATOM 0 H ILE A 376 -1.692 4.325 -2.474 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.588 2.613 -0.402 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.375 3.835 -0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.046 3.957 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.432 5.229 0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.632 2.449 1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.411 1.453 0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.057 1.687 1.481 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.330 5.741 2.809 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.650 5.514 1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.258 4.223 2.798 1.00 0.00 H new ATOM 174 N CYS A 377 -1.434 0.794 -1.860 1.00 0.00 N ATOM 175 CA CYS A 377 -1.924 -0.318 -2.666 1.00 0.00 C ATOM 176 C CYS A 377 -3.445 -0.414 -2.594 1.00 0.00 C ATOM 177 O CYS A 377 -4.027 -0.652 -1.535 1.00 0.00 O ATOM 178 CB CYS A 377 -1.296 -1.631 -2.195 1.00 0.00 C ATOM 179 SG CYS A 377 -1.705 -3.067 -3.239 1.00 0.00 S ATOM 0 H CYS A 377 -0.532 0.627 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.638 -0.137 -3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.213 -1.513 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.623 -1.832 -1.175 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.818 -4.001 -3.060 1.00 0.00 H new ATOM 184 N PRO A 378 -4.105 -0.224 -3.746 1.00 0.00 N ATOM 185 CA PRO A 378 -5.567 -0.285 -3.840 1.00 0.00 C ATOM 186 C PRO A 378 -6.101 -1.701 -3.653 1.00 0.00 C ATOM 187 O PRO A 378 -7.298 -1.948 -3.800 1.00 0.00 O ATOM 188 CB PRO A 378 -5.852 0.211 -5.260 1.00 0.00 C ATOM 189 CG PRO A 378 -4.608 -0.089 -6.023 1.00 0.00 C ATOM 190 CD PRO A 378 -3.476 0.064 -5.045 1.00 0.00 C ATOM 0 HA PRO A 378 -6.051 0.306 -3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.714 -0.298 -5.692 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -6.075 1.278 -5.269 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.636 -1.098 -6.433 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.492 0.594 -6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.663 -0.629 -5.260 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -3.054 1.069 -5.073 1.00 0.00 H new ATOM 198 N ARG A 379 -5.206 -2.628 -3.328 1.00 0.00 N ATOM 199 CA ARG A 379 -5.588 -4.020 -3.121 1.00 0.00 C ATOM 200 C ARG A 379 -5.712 -4.335 -1.634 1.00 0.00 C ATOM 201 O ARG A 379 -6.788 -4.686 -1.150 1.00 0.00 O ATOM 202 CB ARG A 379 -4.563 -4.954 -3.768 1.00 0.00 C ATOM 203 CG ARG A 379 -4.947 -6.423 -3.696 1.00 0.00 C ATOM 204 CD ARG A 379 -4.215 -7.241 -4.749 1.00 0.00 C ATOM 205 NE ARG A 379 -4.650 -8.636 -4.757 1.00 0.00 N ATOM 206 CZ ARG A 379 -4.548 -9.431 -5.816 1.00 0.00 C ATOM 207 NH1 ARG A 379 -4.029 -8.972 -6.946 1.00 0.00 N ATOM 208 NH2 ARG A 379 -4.966 -10.688 -5.746 1.00 0.00 N ATOM 0 H ARG A 379 -4.211 -2.440 -3.202 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.559 -4.177 -3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.435 -4.671 -4.813 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.598 -4.815 -3.280 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.716 -6.813 -2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -6.023 -6.527 -3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -4.385 -6.802 -5.732 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -3.142 -7.197 -4.562 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.054 -9.020 -3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -3.707 -8.006 -7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -3.952 -9.585 -7.758 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -5.366 -11.045 -4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -4.887 -11.298 -6.560 1.00 0.00 H new ATOM 222 N CYS A 380 -4.602 -4.209 -0.913 1.00 0.00 N ATOM 223 CA CYS A 380 -4.585 -4.481 0.519 1.00 0.00 C ATOM 224 C CYS A 380 -4.637 -3.183 1.320 1.00 0.00 C ATOM 225 O CYS A 380 -4.748 -3.201 2.545 1.00 0.00 O ATOM 226 CB CYS A 380 -3.331 -5.274 0.894 1.00 0.00 C ATOM 227 SG CYS A 380 -1.770 -4.460 0.428 1.00 0.00 S ATOM 0 H CYS A 380 -3.703 -3.920 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.468 -5.073 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.331 -5.446 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.376 -6.252 0.415 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.827 -4.094 -0.818 1.00 0.00 H new ATOM 232 N ASN A 381 -4.556 -2.057 0.618 1.00 0.00 N ATOM 233 CA ASN A 381 -4.594 -0.750 1.262 1.00 0.00 C ATOM 234 C ASN A 381 -3.435 -0.592 2.242 1.00 0.00 C ATOM 235 O ASN A 381 -3.630 -0.206 3.394 1.00 0.00 O ATOM 236 CB ASN A 381 -5.924 -0.557 1.994 1.00 0.00 C ATOM 237 CG ASN A 381 -7.009 -0.011 1.087 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.908 1.108 0.583 1.00 0.00 O ATOM 239 ND2 ASN A 381 -8.056 -0.800 0.875 1.00 0.00 N ATOM 0 H ASN A 381 -4.464 -2.024 -0.397 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.499 0.011 0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.248 -1.511 2.410 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.779 0.124 2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.818 -0.486 0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -8.098 -1.720 1.313 1.00 0.00 H new ATOM 246 N ALA A 382 -2.228 -0.894 1.774 1.00 0.00 N ATOM 247 CA ALA A 382 -1.037 -0.784 2.607 1.00 0.00 C ATOM 248 C ALA A 382 -0.299 0.524 2.340 1.00 0.00 C ATOM 249 O ALA A 382 -0.098 0.909 1.188 1.00 0.00 O ATOM 250 CB ALA A 382 -0.114 -1.970 2.369 1.00 0.00 C ATOM 0 H ALA A 382 -2.050 -1.217 0.823 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.353 -0.787 3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.771 -1.874 2.998 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.637 -2.894 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.186 -1.993 1.321 1.00 0.00 H new ATOM 256 N GLN A 383 0.101 1.202 3.410 1.00 0.00 N ATOM 257 CA GLN A 383 0.815 2.468 3.290 1.00 0.00 C ATOM 258 C GLN A 383 2.324 2.244 3.290 1.00 0.00 C ATOM 259 O GLN A 383 2.820 1.291 3.890 1.00 0.00 O ATOM 260 CB GLN A 383 0.427 3.407 4.433 1.00 0.00 C ATOM 261 CG GLN A 383 0.587 2.787 5.811 1.00 0.00 C ATOM 262 CD GLN A 383 2.018 2.383 6.107 1.00 0.00 C ATOM 263 OE1 GLN A 383 2.303 1.217 6.380 1.00 0.00 O ATOM 264 NE2 GLN A 383 2.929 3.348 6.055 1.00 0.00 N ATOM 0 H GLN A 383 -0.057 0.896 4.370 1.00 0.00 H new ATOM 0 HA GLN A 383 0.534 2.926 2.342 1.00 0.00 H new ATOM 0 HB2 GLN A 383 1.039 4.307 4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 383 -0.610 3.717 4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 383 0.251 3.497 6.566 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.057 1.911 5.888 1.00 0.00 H new ATOM 0 HE21 GLN A 383 2.649 4.301 5.825 1.00 0.00 H new ATOM 0 HE22 GLN A 383 3.908 3.136 6.245 1.00 0.00 H new ATOM 273 N PHE A 384 3.048 3.128 2.611 1.00 0.00 N ATOM 274 CA PHE A 384 4.500 3.025 2.532 1.00 0.00 C ATOM 275 C PHE A 384 5.140 4.409 2.468 1.00 0.00 C ATOM 276 O PHE A 384 4.445 5.425 2.421 1.00 0.00 O ATOM 277 CB PHE A 384 4.909 2.206 1.306 1.00 0.00 C ATOM 278 CG PHE A 384 4.669 0.732 1.464 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.475 -0.030 2.294 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.638 0.107 0.781 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.257 -1.387 2.442 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.414 -1.249 0.925 1.00 0.00 C ATOM 283 CZ PHE A 384 4.225 -1.997 1.755 1.00 0.00 C ATOM 0 H PHE A 384 2.653 3.923 2.108 1.00 0.00 H new ATOM 0 HA PHE A 384 4.853 2.521 3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.356 2.565 0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.967 2.374 1.103 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.284 0.442 2.832 1.00 0.00 H new ATOM 0 HD2 PHE A 384 3.002 0.687 0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 384 5.892 -1.969 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.605 -1.723 0.389 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.053 -3.057 1.867 1.00 0.00 H new ATOM 293 N ARG A 385 6.469 4.441 2.468 1.00 0.00 N ATOM 294 CA ARG A 385 7.203 5.699 2.413 1.00 0.00 C ATOM 295 C ARG A 385 7.975 5.821 1.102 1.00 0.00 C ATOM 296 O ARG A 385 7.793 6.777 0.348 1.00 0.00 O ATOM 297 CB ARG A 385 8.167 5.805 3.596 1.00 0.00 C ATOM 298 CG ARG A 385 8.820 7.171 3.730 1.00 0.00 C ATOM 299 CD ARG A 385 9.803 7.207 4.889 1.00 0.00 C ATOM 300 NE ARG A 385 11.061 6.542 4.561 1.00 0.00 N ATOM 301 CZ ARG A 385 11.275 5.243 4.744 1.00 0.00 C ATOM 302 NH1 ARG A 385 10.320 4.475 5.248 1.00 0.00 N ATOM 303 NH2 ARG A 385 12.447 4.711 4.420 1.00 0.00 N ATOM 0 H ARG A 385 7.059 3.610 2.505 1.00 0.00 H new ATOM 0 HA ARG A 385 6.481 6.514 2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.627 5.578 4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.945 5.049 3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 385 9.338 7.420 2.804 1.00 0.00 H new ATOM 0 HG3 ARG A 385 8.052 7.930 3.879 1.00 0.00 H new ATOM 0 HD2 ARG A 385 10.002 8.243 5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 385 9.355 6.727 5.759 1.00 0.00 H new ATOM 0 HE ARG A 385 11.817 7.105 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 385 9.418 4.880 5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 385 10.487 3.478 5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 385 13.184 5.299 4.030 1.00 0.00 H new ATOM 0 HH22 ARG A 385 12.611 3.714 4.561 1.00 0.00 H new ATOM 317 N VAL A 386 8.838 4.845 0.837 1.00 0.00 N ATOM 318 CA VAL A 386 9.638 4.842 -0.382 1.00 0.00 C ATOM 319 C VAL A 386 8.972 4.012 -1.474 1.00 0.00 C ATOM 320 O VAL A 386 8.408 2.950 -1.206 1.00 0.00 O ATOM 321 CB VAL A 386 11.053 4.290 -0.124 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.799 5.176 0.862 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.981 2.858 0.381 1.00 0.00 C ATOM 0 H VAL A 386 9.001 4.046 1.450 1.00 0.00 H new ATOM 0 HA VAL A 386 9.715 5.878 -0.712 1.00 0.00 H new ATOM 0 HB VAL A 386 11.603 4.291 -1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.797 4.771 1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.881 6.184 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 386 11.255 5.209 1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.989 2.484 0.558 1.00 0.00 H new ATOM 0 HG22 VAL A 386 10.414 2.828 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.488 2.234 -0.364 1.00 0.00 H new ATOM 333 N THR A 387 9.041 4.502 -2.708 1.00 0.00 N ATOM 334 CA THR A 387 8.445 3.806 -3.841 1.00 0.00 C ATOM 335 C THR A 387 8.846 2.335 -3.856 1.00 0.00 C ATOM 336 O THR A 387 8.005 1.456 -4.038 1.00 0.00 O ATOM 337 CB THR A 387 8.857 4.453 -5.177 1.00 0.00 C ATOM 338 OG1 THR A 387 8.487 5.836 -5.186 1.00 0.00 O ATOM 339 CG2 THR A 387 8.199 3.739 -6.349 1.00 0.00 C ATOM 0 H THR A 387 9.504 5.379 -2.948 1.00 0.00 H new ATOM 0 HA THR A 387 7.364 3.883 -3.726 1.00 0.00 H new ATOM 0 HB THR A 387 9.939 4.366 -5.280 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.754 6.240 -6.038 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.504 4.213 -7.282 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.505 2.693 -6.356 1.00 0.00 H new ATOM 0 HG23 THR A 387 7.115 3.799 -6.249 1.00 0.00 H new ATOM 347 N GLU A 388 10.136 2.076 -3.664 1.00 0.00 N ATOM 348 CA GLU A 388 10.647 0.711 -3.656 1.00 0.00 C ATOM 349 C GLU A 388 9.646 -0.242 -3.009 1.00 0.00 C ATOM 350 O GLU A 388 9.251 -1.243 -3.605 1.00 0.00 O ATOM 351 CB GLU A 388 11.983 0.647 -2.912 1.00 0.00 C ATOM 352 CG GLU A 388 13.189 0.882 -3.805 1.00 0.00 C ATOM 353 CD GLU A 388 13.556 2.349 -3.915 1.00 0.00 C ATOM 354 OE1 GLU A 388 12.635 3.193 -3.906 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.763 2.654 -4.011 1.00 0.00 O ATOM 0 H GLU A 388 10.845 2.793 -3.512 1.00 0.00 H new ATOM 0 HA GLU A 388 10.800 0.402 -4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 388 11.981 1.391 -2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.078 -0.329 -2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 388 14.041 0.327 -3.412 1.00 0.00 H new ATOM 0 HG3 GLU A 388 12.982 0.487 -4.800 1.00 0.00 H new ATOM 362 N ALA A 389 9.240 0.078 -1.784 1.00 0.00 N ATOM 363 CA ALA A 389 8.284 -0.747 -1.056 1.00 0.00 C ATOM 364 C ALA A 389 7.136 -1.183 -1.959 1.00 0.00 C ATOM 365 O ALA A 389 6.910 -2.377 -2.162 1.00 0.00 O ATOM 366 CB ALA A 389 7.751 0.006 0.153 1.00 0.00 C ATOM 0 H ALA A 389 9.559 0.903 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 389 8.801 -1.643 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.038 -0.622 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 389 8.578 0.262 0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.255 0.919 -0.177 1.00 0.00 H new ATOM 372 N LEU A 390 6.412 -0.209 -2.500 1.00 0.00 N ATOM 373 CA LEU A 390 5.285 -0.492 -3.382 1.00 0.00 C ATOM 374 C LEU A 390 5.732 -1.301 -4.595 1.00 0.00 C ATOM 375 O LEU A 390 5.157 -2.344 -4.904 1.00 0.00 O ATOM 376 CB LEU A 390 4.629 0.812 -3.838 1.00 0.00 C ATOM 377 CG LEU A 390 3.669 1.465 -2.843 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.311 2.874 -3.291 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.413 0.620 -2.680 1.00 0.00 C ATOM 0 H LEU A 390 6.585 0.784 -2.343 1.00 0.00 H new ATOM 0 HA LEU A 390 4.558 -1.082 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.416 1.528 -4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.085 0.618 -4.763 1.00 0.00 H new ATOM 0 HG LEU A 390 4.168 1.529 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.627 3.322 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.217 3.477 -3.355 1.00 0.00 H new ATOM 0 HD13 LEU A 390 2.832 2.834 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.741 1.100 -1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.912 0.523 -3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.685 -0.369 -2.312 1.00 0.00 H new ATOM 391 N ARG A 391 6.764 -0.814 -5.276 1.00 0.00 N ATOM 392 CA ARG A 391 7.290 -1.492 -6.455 1.00 0.00 C ATOM 393 C ARG A 391 7.213 -3.007 -6.290 1.00 0.00 C ATOM 394 O ARG A 391 6.510 -3.688 -7.035 1.00 0.00 O ATOM 395 CB ARG A 391 8.738 -1.069 -6.710 1.00 0.00 C ATOM 396 CG ARG A 391 9.403 -1.827 -7.847 1.00 0.00 C ATOM 397 CD ARG A 391 10.503 -1.003 -8.497 1.00 0.00 C ATOM 398 NE ARG A 391 11.105 -1.694 -9.634 1.00 0.00 N ATOM 399 CZ ARG A 391 12.333 -1.449 -10.077 1.00 0.00 C ATOM 400 NH1 ARG A 391 13.086 -0.534 -9.481 1.00 0.00 N ATOM 401 NH2 ARG A 391 12.811 -2.120 -11.117 1.00 0.00 N ATOM 0 H ARG A 391 7.253 0.047 -5.032 1.00 0.00 H new ATOM 0 HA ARG A 391 6.679 -1.205 -7.311 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.762 -0.002 -6.933 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.317 -1.217 -5.798 1.00 0.00 H new ATOM 0 HG2 ARG A 391 9.821 -2.760 -7.468 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.656 -2.093 -8.595 1.00 0.00 H new ATOM 0 HD2 ARG A 391 10.093 -0.049 -8.828 1.00 0.00 H new ATOM 0 HD3 ARG A 391 11.273 -0.780 -7.759 1.00 0.00 H new ATOM 0 HE ARG A 391 10.552 -2.404 -10.114 1.00 0.00 H new ATOM 0 HH11 ARG A 391 12.722 -0.017 -8.681 1.00 0.00 H new ATOM 0 HH12 ARG A 391 14.029 -0.348 -9.823 1.00 0.00 H new ATOM 0 HH21 ARG A 391 12.235 -2.825 -11.577 1.00 0.00 H new ATOM 0 HH22 ARG A 391 13.754 -1.931 -11.456 1.00 0.00 H new ATOM 415 N GLY A 392 7.942 -3.528 -5.308 1.00 0.00 N ATOM 416 CA GLY A 392 7.944 -4.958 -5.063 1.00 0.00 C ATOM 417 C GLY A 392 6.625 -5.451 -4.501 1.00 0.00 C ATOM 418 O GLY A 392 5.894 -6.186 -5.167 1.00 0.00 O ATOM 0 H GLY A 392 8.532 -2.985 -4.677 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.158 -5.483 -5.994 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.746 -5.203 -4.367 1.00 0.00 H new ATOM 422 N HIS A 393 6.319 -5.049 -3.272 1.00 0.00 N ATOM 423 CA HIS A 393 5.079 -5.456 -2.620 1.00 0.00 C ATOM 424 C HIS A 393 3.943 -5.561 -3.632 1.00 0.00 C ATOM 425 O HIS A 393 3.045 -6.389 -3.487 1.00 0.00 O ATOM 426 CB HIS A 393 4.707 -4.462 -1.519 1.00 0.00 C ATOM 427 CG HIS A 393 3.255 -4.488 -1.155 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.796 -4.901 0.079 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.156 -4.149 -1.869 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.478 -4.815 0.107 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.065 -4.361 -1.063 1.00 0.00 N ATOM 0 H HIS A 393 6.913 -4.442 -2.707 1.00 0.00 H new ATOM 0 HA HIS A 393 5.237 -6.438 -2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.300 -4.678 -0.630 1.00 0.00 H new ATOM 0 HB3 HIS A 393 4.974 -3.456 -1.843 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.140 -3.780 -2.884 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.846 -5.072 0.944 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.093 -4.195 -1.325 1.00 0.00 H new ATOM 439 N MET A 394 3.989 -4.715 -4.657 1.00 0.00 N ATOM 440 CA MET A 394 2.963 -4.714 -5.693 1.00 0.00 C ATOM 441 C MET A 394 3.151 -5.890 -6.646 1.00 0.00 C ATOM 442 O MET A 394 2.238 -6.692 -6.845 1.00 0.00 O ATOM 443 CB MET A 394 2.998 -3.399 -6.474 1.00 0.00 C ATOM 444 CG MET A 394 2.363 -2.234 -5.731 1.00 0.00 C ATOM 445 SD MET A 394 2.302 -0.729 -6.722 1.00 0.00 S ATOM 446 CE MET A 394 0.661 -0.857 -7.430 1.00 0.00 C ATOM 0 H MET A 394 4.725 -4.022 -4.792 1.00 0.00 H new ATOM 0 HA MET A 394 1.992 -4.814 -5.208 1.00 0.00 H new ATOM 0 HB2 MET A 394 4.034 -3.151 -6.705 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.483 -3.537 -7.425 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.352 -2.508 -5.430 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.926 -2.041 -4.818 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.473 0.004 -8.071 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.590 -1.771 -8.020 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.079 -0.883 -6.630 1.00 0.00 H new ATOM 456 N CYS A 395 4.339 -5.985 -7.232 1.00 0.00 N ATOM 457 CA CYS A 395 4.647 -7.063 -8.166 1.00 0.00 C ATOM 458 C CYS A 395 4.269 -8.418 -7.576 1.00 0.00 C ATOM 459 O CYS A 395 4.066 -9.389 -8.305 1.00 0.00 O ATOM 460 CB CYS A 395 6.133 -7.046 -8.525 1.00 0.00 C ATOM 461 SG CYS A 395 7.213 -7.701 -7.230 1.00 0.00 S ATOM 0 H CYS A 395 5.105 -5.329 -7.077 1.00 0.00 H new ATOM 0 HA CYS A 395 4.061 -6.905 -9.071 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.282 -7.626 -9.436 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.430 -6.021 -8.747 1.00 0.00 H new ATOM 0 HG CYS A 395 6.704 -7.434 -6.064 1.00 0.00 H new ATOM 467 N TYR A 396 4.177 -8.476 -6.252 1.00 0.00 N ATOM 468 CA TYR A 396 3.828 -9.712 -5.563 1.00 0.00 C ATOM 469 C TYR A 396 2.352 -9.722 -5.175 1.00 0.00 C ATOM 470 O TYR A 396 1.623 -10.665 -5.483 1.00 0.00 O ATOM 471 CB TYR A 396 4.696 -9.889 -4.316 1.00 0.00 C ATOM 472 CG TYR A 396 6.152 -10.157 -4.625 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.546 -11.341 -5.237 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.133 -9.227 -4.304 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.875 -11.590 -5.521 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.464 -9.468 -4.585 1.00 0.00 C ATOM 477 CZ TYR A 396 8.830 -10.650 -5.193 1.00 0.00 C ATOM 478 OH TYR A 396 10.155 -10.894 -5.473 1.00 0.00 O ATOM 0 H TYR A 396 4.339 -7.681 -5.634 1.00 0.00 H new ATOM 0 HA TYR A 396 4.011 -10.542 -6.245 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.623 -8.991 -3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.301 -10.714 -3.723 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.801 -12.079 -5.495 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.850 -8.300 -3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.165 -12.515 -5.997 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.214 -8.734 -4.330 1.00 0.00 H new ATOM 0 HH TYR A 396 10.697 -10.132 -5.180 1.00 0.00 H new ATOM 488 N CYS A 397 1.919 -8.664 -4.497 1.00 0.00 N ATOM 489 CA CYS A 397 0.532 -8.547 -4.066 1.00 0.00 C ATOM 490 C CYS A 397 -0.388 -8.290 -5.256 1.00 0.00 C ATOM 491 O CYS A 397 -1.230 -9.124 -5.594 1.00 0.00 O ATOM 492 CB CYS A 397 0.387 -7.419 -3.043 1.00 0.00 C ATOM 493 SG CYS A 397 -1.339 -7.005 -2.632 1.00 0.00 S ATOM 0 H CYS A 397 2.510 -7.875 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 397 0.242 -9.489 -3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 397 0.909 -7.703 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 397 0.881 -6.527 -3.429 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.769 -6.083 -3.442 1.00 0.00 H new ATOM 498 N CYS A 398 -0.221 -7.133 -5.887 1.00 0.00 N ATOM 499 CA CYS A 398 -1.037 -6.766 -7.039 1.00 0.00 C ATOM 500 C CYS A 398 -0.159 -6.395 -8.230 1.00 0.00 C ATOM 501 O CYS A 398 0.102 -5.222 -8.498 1.00 0.00 O ATOM 502 CB CYS A 398 -1.959 -5.598 -6.686 1.00 0.00 C ATOM 503 SG CYS A 398 -3.397 -5.439 -7.770 1.00 0.00 S ATOM 0 H CYS A 398 0.472 -6.433 -5.621 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.645 -7.628 -7.313 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.303 -5.719 -5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.385 -4.672 -6.723 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.441 -5.125 -7.062 1.00 0.00 H new ATOM 509 N PRO A 399 0.309 -7.417 -8.961 1.00 0.00 N ATOM 510 CA PRO A 399 1.166 -7.223 -10.135 1.00 0.00 C ATOM 511 C PRO A 399 0.413 -6.602 -11.306 1.00 0.00 C ATOM 512 O PRO A 399 0.992 -5.876 -12.113 1.00 0.00 O ATOM 513 CB PRO A 399 1.618 -8.644 -10.482 1.00 0.00 C ATOM 514 CG PRO A 399 0.548 -9.526 -9.936 1.00 0.00 C ATOM 515 CD PRO A 399 0.038 -8.840 -8.699 1.00 0.00 C ATOM 0 HA PRO A 399 1.988 -6.537 -9.931 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.726 -8.773 -11.559 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.586 -8.872 -10.035 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.252 -9.665 -10.663 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.940 -10.515 -9.700 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.025 -9.025 -8.547 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.554 -9.189 -7.804 1.00 0.00 H new