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 10:sc= -0.249 USER MOD Set 1.2: A 380 CYS SG : rot 180:sc= -4.29! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -1.74 K(o=-7,f=-12) USER MOD Set 1.4: A 397 CYS SG : rot 159:sc= -0.234 USER MOD Set 1.5: A 398 CYS SG : rot 55:sc= -0.504 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) USER MOD Single : A 383 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 171:sc= 0 (180deg=-0.11) USER MOD Single : A 395 CYS SG : rot 85:sc= 0.494 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.449 7.650 -1.929 1.00 0.00 N ATOM 134 CA LYS A 375 0.704 6.331 -2.496 1.00 0.00 C ATOM 135 C LYS A 375 0.204 5.232 -1.563 1.00 0.00 C ATOM 136 O LYS A 375 0.786 4.993 -0.504 1.00 0.00 O ATOM 137 CB LYS A 375 2.200 6.148 -2.762 1.00 0.00 C ATOM 138 CG LYS A 375 2.687 6.862 -4.010 1.00 0.00 C ATOM 139 CD LYS A 375 2.535 5.992 -5.247 1.00 0.00 C ATOM 140 CE LYS A 375 3.536 6.376 -6.325 1.00 0.00 C ATOM 141 NZ LYS A 375 3.816 5.243 -7.251 1.00 0.00 N ATOM 0 HA LYS A 375 0.162 6.257 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.761 6.514 -1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.417 5.084 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.126 7.787 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.734 7.140 -3.886 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.674 4.945 -4.976 1.00 0.00 H new ATOM 0 HD3 LYS A 375 1.522 6.088 -5.639 1.00 0.00 H new ATOM 0 HE2 LYS A 375 3.151 7.223 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 375 4.466 6.702 -5.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 4.503 5.545 -7.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 4.207 4.444 -6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 2.934 4.949 -7.716 1.00 0.00 H new ATOM 155 N ILE A 376 -0.874 4.567 -1.964 1.00 0.00 N ATOM 156 CA ILE A 376 -1.449 3.493 -1.164 1.00 0.00 C ATOM 157 C ILE A 376 -1.887 2.327 -2.044 1.00 0.00 C ATOM 158 O ILE A 376 -2.684 2.496 -2.967 1.00 0.00 O ATOM 159 CB ILE A 376 -2.656 3.984 -0.344 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.214 5.038 0.673 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.333 2.815 0.355 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.366 5.705 1.392 1.00 0.00 C ATOM 0 H ILE A 376 -1.367 4.753 -2.838 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.669 3.157 -0.480 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.376 4.441 -1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.560 4.570 1.408 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.625 5.800 0.162 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.184 3.179 0.930 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.678 2.097 -0.389 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.623 2.331 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.978 6.440 2.097 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.009 6.203 0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.942 4.953 1.932 1.00 0.00 H new ATOM 174 N CYS A 377 -1.361 1.142 -1.752 1.00 0.00 N ATOM 175 CA CYS A 377 -1.698 -0.054 -2.515 1.00 0.00 C ATOM 176 C CYS A 377 -3.210 -0.192 -2.670 1.00 0.00 C ATOM 177 O CYS A 377 -3.941 -0.417 -1.705 1.00 0.00 O ATOM 178 CB CYS A 377 -1.130 -1.298 -1.830 1.00 0.00 C ATOM 179 SG CYS A 377 -0.922 -2.728 -2.940 1.00 0.00 S ATOM 0 H CYS A 377 -0.699 0.984 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.255 0.041 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.164 -1.049 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.790 -1.581 -1.010 1.00 0.00 H new ATOM 0 HG CYS A 377 -1.106 -2.352 -4.171 1.00 0.00 H new ATOM 184 N PRO A 378 -3.692 -0.053 -3.915 1.00 0.00 N ATOM 185 CA PRO A 378 -5.120 -0.159 -4.227 1.00 0.00 C ATOM 186 C PRO A 378 -5.642 -1.584 -4.078 1.00 0.00 C ATOM 187 O PRO A 378 -6.804 -1.864 -4.374 1.00 0.00 O ATOM 188 CB PRO A 378 -5.198 0.289 -5.688 1.00 0.00 C ATOM 189 CG PRO A 378 -3.845 0.004 -6.245 1.00 0.00 C ATOM 190 CD PRO A 378 -2.879 0.217 -5.112 1.00 0.00 C ATOM 0 HA PRO A 378 -5.730 0.439 -3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -5.972 -0.257 -6.229 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.442 1.348 -5.765 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -3.785 -1.017 -6.622 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.619 0.667 -7.081 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.026 -0.458 -5.179 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.482 1.232 -5.108 1.00 0.00 H new ATOM 198 N ARG A 379 -4.776 -2.481 -3.618 1.00 0.00 N ATOM 199 CA ARG A 379 -5.150 -3.878 -3.430 1.00 0.00 C ATOM 200 C ARG A 379 -5.359 -4.191 -1.952 1.00 0.00 C ATOM 201 O ARG A 379 -6.380 -4.761 -1.565 1.00 0.00 O ATOM 202 CB ARG A 379 -4.075 -4.798 -4.011 1.00 0.00 C ATOM 203 CG ARG A 379 -4.479 -6.263 -4.042 1.00 0.00 C ATOM 204 CD ARG A 379 -5.554 -6.522 -5.087 1.00 0.00 C ATOM 205 NE ARG A 379 -4.983 -6.857 -6.388 1.00 0.00 N ATOM 206 CZ ARG A 379 -5.635 -6.713 -7.536 1.00 0.00 C ATOM 207 NH1 ARG A 379 -6.875 -6.243 -7.543 1.00 0.00 N ATOM 208 NH2 ARG A 379 -5.048 -7.040 -8.680 1.00 0.00 N ATOM 0 H ARG A 379 -3.811 -2.266 -3.369 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.089 -4.051 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -3.840 -4.473 -5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.163 -4.694 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -3.605 -6.878 -4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -4.845 -6.562 -3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.196 -7.337 -4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.185 -5.639 -5.185 1.00 0.00 H new ATOM 0 HE ARG A 379 -4.031 -7.222 -6.417 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -7.330 -5.991 -6.665 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -7.374 -6.133 -8.426 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -4.095 -7.403 -8.679 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -5.550 -6.929 -9.561 1.00 0.00 H new ATOM 222 N CYS A 380 -4.385 -3.816 -1.129 1.00 0.00 N ATOM 223 CA CYS A 380 -4.461 -4.058 0.306 1.00 0.00 C ATOM 224 C CYS A 380 -4.239 -2.765 1.087 1.00 0.00 C ATOM 225 O CYS A 380 -3.825 -2.792 2.245 1.00 0.00 O ATOM 226 CB CYS A 380 -3.424 -5.103 0.724 1.00 0.00 C ATOM 227 SG CYS A 380 -1.697 -4.555 0.533 1.00 0.00 S ATOM 0 H CYS A 380 -3.534 -3.343 -1.432 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.458 -4.434 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.595 -5.372 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.575 -6.006 0.132 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.896 -5.505 0.913 1.00 0.00 H new ATOM 232 N ASN A 381 -4.519 -1.637 0.444 1.00 0.00 N ATOM 233 CA ASN A 381 -4.351 -0.334 1.078 1.00 0.00 C ATOM 234 C ASN A 381 -3.109 -0.317 1.964 1.00 0.00 C ATOM 235 O ASN A 381 -3.047 0.420 2.948 1.00 0.00 O ATOM 236 CB ASN A 381 -5.588 0.017 1.907 1.00 0.00 C ATOM 237 CG ASN A 381 -6.824 0.209 1.049 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.022 1.270 0.456 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.662 -0.818 0.980 1.00 0.00 N ATOM 0 H ASN A 381 -4.863 -1.598 -0.515 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.226 0.411 0.292 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.772 -0.775 2.633 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.396 0.929 2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.511 -0.747 0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -7.457 -1.678 1.488 1.00 0.00 H new ATOM 246 N ALA A 382 -2.123 -1.133 1.608 1.00 0.00 N ATOM 247 CA ALA A 382 -0.882 -1.210 2.369 1.00 0.00 C ATOM 248 C ALA A 382 -0.239 0.165 2.510 1.00 0.00 C ATOM 249 O ALA A 382 -0.146 0.919 1.541 1.00 0.00 O ATOM 250 CB ALA A 382 0.083 -2.182 1.707 1.00 0.00 C ATOM 0 H ALA A 382 -2.159 -1.751 0.797 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.119 -1.575 3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.005 -2.230 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.370 -3.172 1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.306 -1.841 0.696 1.00 0.00 H new ATOM 256 N GLN A 383 0.204 0.485 3.722 1.00 0.00 N ATOM 257 CA GLN A 383 0.838 1.771 3.988 1.00 0.00 C ATOM 258 C GLN A 383 2.350 1.679 3.812 1.00 0.00 C ATOM 259 O GLN A 383 3.004 0.821 4.406 1.00 0.00 O ATOM 260 CB GLN A 383 0.505 2.243 5.404 1.00 0.00 C ATOM 261 CG GLN A 383 -0.860 2.903 5.520 1.00 0.00 C ATOM 262 CD GLN A 383 -1.104 3.501 6.892 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.163 3.810 7.624 1.00 0.00 O ATOM 264 NE2 GLN A 383 -2.372 3.668 7.248 1.00 0.00 N ATOM 0 H GLN A 383 0.136 -0.128 4.534 1.00 0.00 H new ATOM 0 HA GLN A 383 0.451 2.495 3.271 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.546 1.390 6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.269 2.948 5.732 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.946 3.686 4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.635 2.167 5.306 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -3.121 3.398 6.610 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -2.598 4.066 8.160 1.00 0.00 H new ATOM 273 N PHE A 384 2.900 2.568 2.992 1.00 0.00 N ATOM 274 CA PHE A 384 4.336 2.587 2.736 1.00 0.00 C ATOM 275 C PHE A 384 4.879 4.012 2.790 1.00 0.00 C ATOM 276 O PHE A 384 4.119 4.974 2.900 1.00 0.00 O ATOM 277 CB PHE A 384 4.641 1.964 1.373 1.00 0.00 C ATOM 278 CG PHE A 384 4.482 0.471 1.347 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.318 -0.341 2.098 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.498 -0.122 0.572 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.175 -1.715 2.077 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.350 -1.496 0.548 1.00 0.00 C ATOM 283 CZ PHE A 384 4.190 -2.294 1.300 1.00 0.00 C ATOM 0 H PHE A 384 2.373 3.285 2.493 1.00 0.00 H new ATOM 0 HA PHE A 384 4.826 2.000 3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.981 2.405 0.625 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.662 2.218 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.090 0.106 2.707 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.839 0.496 -0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 384 5.833 -2.336 2.667 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.578 -1.946 -0.059 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.077 -3.368 1.281 1.00 0.00 H new ATOM 293 N ARG A 385 6.200 4.139 2.711 1.00 0.00 N ATOM 294 CA ARG A 385 6.846 5.445 2.753 1.00 0.00 C ATOM 295 C ARG A 385 7.642 5.698 1.476 1.00 0.00 C ATOM 296 O ARG A 385 7.607 6.795 0.917 1.00 0.00 O ATOM 297 CB ARG A 385 7.768 5.543 3.969 1.00 0.00 C ATOM 298 CG ARG A 385 8.615 6.805 3.991 1.00 0.00 C ATOM 299 CD ARG A 385 9.122 7.112 5.391 1.00 0.00 C ATOM 300 NE ARG A 385 10.283 7.997 5.372 1.00 0.00 N ATOM 301 CZ ARG A 385 11.037 8.244 6.437 1.00 0.00 C ATOM 302 NH1 ARG A 385 10.754 7.675 7.600 1.00 0.00 N ATOM 303 NH2 ARG A 385 12.078 9.061 6.340 1.00 0.00 N ATOM 0 H ARG A 385 6.843 3.353 2.618 1.00 0.00 H new ATOM 0 HA ARG A 385 6.069 6.205 2.833 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.165 5.505 4.876 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.426 4.674 3.987 1.00 0.00 H new ATOM 0 HG2 ARG A 385 9.461 6.688 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 385 8.027 7.646 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 385 8.324 7.574 5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 385 9.384 6.181 5.894 1.00 0.00 H new ATOM 0 HE ARG A 385 10.529 8.451 4.492 1.00 0.00 H new ATOM 0 HH11 ARG A 385 9.955 7.045 7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 385 11.335 7.867 8.416 1.00 0.00 H new ATOM 0 HH21 ARG A 385 12.300 9.500 5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 385 12.656 9.250 7.159 1.00 0.00 H new ATOM 317 N VAL A 386 8.359 4.677 1.019 1.00 0.00 N ATOM 318 CA VAL A 386 9.163 4.788 -0.192 1.00 0.00 C ATOM 319 C VAL A 386 8.477 4.109 -1.372 1.00 0.00 C ATOM 320 O VAL A 386 7.640 3.224 -1.193 1.00 0.00 O ATOM 321 CB VAL A 386 10.559 4.167 0.002 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.327 4.909 1.086 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.442 2.688 0.337 1.00 0.00 C ATOM 0 H VAL A 386 8.400 3.763 1.469 1.00 0.00 H new ATOM 0 HA VAL A 386 9.272 5.852 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 386 11.113 4.261 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.311 4.456 1.209 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.442 5.954 0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.779 4.848 2.026 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.438 2.265 0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.870 2.567 1.257 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.934 2.170 -0.476 1.00 0.00 H new ATOM 333 N THR A 387 8.838 4.528 -2.581 1.00 0.00 N ATOM 334 CA THR A 387 8.257 3.961 -3.791 1.00 0.00 C ATOM 335 C THR A 387 8.706 2.519 -3.994 1.00 0.00 C ATOM 336 O THR A 387 7.882 1.620 -4.157 1.00 0.00 O ATOM 337 CB THR A 387 8.637 4.785 -5.036 1.00 0.00 C ATOM 338 OG1 THR A 387 8.291 6.160 -4.838 1.00 0.00 O ATOM 339 CG2 THR A 387 7.931 4.253 -6.274 1.00 0.00 C ATOM 0 H THR A 387 9.530 5.258 -2.748 1.00 0.00 H new ATOM 0 HA THR A 387 7.175 3.987 -3.663 1.00 0.00 H new ATOM 0 HB THR A 387 9.713 4.699 -5.186 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.537 6.677 -5.633 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.215 4.851 -7.140 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.219 3.215 -6.439 1.00 0.00 H new ATOM 0 HG23 THR A 387 6.852 4.312 -6.131 1.00 0.00 H new ATOM 347 N GLU A 388 10.018 2.305 -3.981 1.00 0.00 N ATOM 348 CA GLU A 388 10.576 0.971 -4.163 1.00 0.00 C ATOM 349 C GLU A 388 9.760 -0.069 -3.401 1.00 0.00 C ATOM 350 O GLU A 388 9.467 -1.146 -3.920 1.00 0.00 O ATOM 351 CB GLU A 388 12.033 0.934 -3.696 1.00 0.00 C ATOM 352 CG GLU A 388 12.214 1.314 -2.236 1.00 0.00 C ATOM 353 CD GLU A 388 13.629 1.084 -1.744 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.566 1.651 -2.344 1.00 0.00 O ATOM 355 OE2 GLU A 388 13.800 0.337 -0.759 1.00 0.00 O ATOM 0 H GLU A 388 10.714 3.039 -3.846 1.00 0.00 H new ATOM 0 HA GLU A 388 10.537 0.731 -5.226 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.431 -0.068 -3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.621 1.612 -4.315 1.00 0.00 H new ATOM 0 HG2 GLU A 388 11.953 2.364 -2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 388 11.522 0.734 -1.625 1.00 0.00 H new ATOM 362 N ALA A 389 9.397 0.262 -2.166 1.00 0.00 N ATOM 363 CA ALA A 389 8.614 -0.641 -1.332 1.00 0.00 C ATOM 364 C ALA A 389 7.316 -1.043 -2.026 1.00 0.00 C ATOM 365 O ALA A 389 6.881 -2.191 -1.934 1.00 0.00 O ATOM 366 CB ALA A 389 8.317 0.006 0.013 1.00 0.00 C ATOM 0 H ALA A 389 9.633 1.149 -1.721 1.00 0.00 H new ATOM 0 HA ALA A 389 9.202 -1.544 -1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.732 -0.680 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.254 0.236 0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.753 0.926 -0.142 1.00 0.00 H new ATOM 372 N LEU A 390 6.703 -0.090 -2.719 1.00 0.00 N ATOM 373 CA LEU A 390 5.453 -0.345 -3.428 1.00 0.00 C ATOM 374 C LEU A 390 5.700 -1.172 -4.686 1.00 0.00 C ATOM 375 O LEU A 390 4.983 -2.136 -4.957 1.00 0.00 O ATOM 376 CB LEU A 390 4.776 0.976 -3.798 1.00 0.00 C ATOM 377 CG LEU A 390 3.991 1.663 -2.680 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.792 3.138 -2.995 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.650 0.976 -2.469 1.00 0.00 C ATOM 0 H LEU A 390 7.050 0.865 -2.805 1.00 0.00 H new ATOM 0 HA LEU A 390 4.797 -0.910 -2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.541 1.666 -4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.098 0.793 -4.632 1.00 0.00 H new ATOM 0 HG LEU A 390 4.566 1.584 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.231 3.610 -2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.763 3.623 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.239 3.239 -3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.105 1.479 -1.670 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.068 1.023 -3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.814 -0.067 -2.196 1.00 0.00 H new ATOM 391 N ARG A 391 6.719 -0.790 -5.448 1.00 0.00 N ATOM 392 CA ARG A 391 7.061 -1.498 -6.677 1.00 0.00 C ATOM 393 C ARG A 391 7.104 -3.005 -6.442 1.00 0.00 C ATOM 394 O ARG A 391 6.445 -3.771 -7.144 1.00 0.00 O ATOM 395 CB ARG A 391 8.411 -1.015 -7.209 1.00 0.00 C ATOM 396 CG ARG A 391 8.728 -1.516 -8.609 1.00 0.00 C ATOM 397 CD ARG A 391 10.209 -1.376 -8.929 1.00 0.00 C ATOM 398 NE ARG A 391 10.519 -0.082 -9.529 1.00 0.00 N ATOM 399 CZ ARG A 391 10.741 1.021 -8.822 1.00 0.00 C ATOM 400 NH1 ARG A 391 10.686 0.987 -7.498 1.00 0.00 N ATOM 401 NH2 ARG A 391 11.018 2.162 -9.441 1.00 0.00 N ATOM 0 H ARG A 391 7.322 0.005 -5.237 1.00 0.00 H new ATOM 0 HA ARG A 391 6.289 -1.285 -7.417 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.422 0.075 -7.211 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.198 -1.341 -6.529 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.433 -2.561 -8.698 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.143 -0.956 -9.338 1.00 0.00 H new ATOM 0 HD2 ARG A 391 10.791 -1.501 -8.016 1.00 0.00 H new ATOM 0 HD3 ARG A 391 10.510 -2.173 -9.610 1.00 0.00 H new ATOM 0 HE ARG A 391 10.568 -0.021 -10.546 1.00 0.00 H new ATOM 0 HH11 ARG A 391 10.473 0.112 -7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 391 10.857 1.836 -6.959 1.00 0.00 H new ATOM 0 HH21 ARG A 391 11.060 2.192 -10.460 1.00 0.00 H new ATOM 0 HH22 ARG A 391 11.188 3.008 -8.898 1.00 0.00 H new ATOM 415 N GLY A 392 7.884 -3.423 -5.450 1.00 0.00 N ATOM 416 CA GLY A 392 7.999 -4.836 -5.142 1.00 0.00 C ATOM 417 C GLY A 392 6.752 -5.388 -4.480 1.00 0.00 C ATOM 418 O GLY A 392 6.135 -6.326 -4.986 1.00 0.00 O ATOM 0 H GLY A 392 8.438 -2.808 -4.854 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.195 -5.390 -6.060 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.855 -4.993 -4.486 1.00 0.00 H new ATOM 422 N HIS A 393 6.380 -4.807 -3.344 1.00 0.00 N ATOM 423 CA HIS A 393 5.199 -5.247 -2.610 1.00 0.00 C ATOM 424 C HIS A 393 4.032 -5.498 -3.561 1.00 0.00 C ATOM 425 O HIS A 393 3.396 -6.551 -3.514 1.00 0.00 O ATOM 426 CB HIS A 393 4.804 -4.205 -1.564 1.00 0.00 C ATOM 427 CG HIS A 393 3.385 -4.329 -1.100 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.005 -5.134 -0.047 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.252 -3.743 -1.552 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.699 -5.039 0.127 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.218 -4.200 -0.773 1.00 0.00 N ATOM 0 H HIS A 393 6.880 -4.030 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 393 5.443 -6.182 -2.105 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.468 -4.296 -0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 393 4.956 -3.209 -1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.175 -3.045 -2.373 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.122 -5.559 0.878 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.238 -3.935 -0.873 1.00 0.00 H new ATOM 439 N MET A 394 3.756 -4.524 -4.422 1.00 0.00 N ATOM 440 CA MET A 394 2.666 -4.640 -5.383 1.00 0.00 C ATOM 441 C MET A 394 2.927 -5.776 -6.366 1.00 0.00 C ATOM 442 O MET A 394 2.069 -6.635 -6.579 1.00 0.00 O ATOM 443 CB MET A 394 2.485 -3.324 -6.143 1.00 0.00 C ATOM 444 CG MET A 394 2.017 -2.175 -5.264 1.00 0.00 C ATOM 445 SD MET A 394 2.094 -0.582 -6.106 1.00 0.00 S ATOM 446 CE MET A 394 0.816 -0.790 -7.343 1.00 0.00 C ATOM 0 H MET A 394 4.272 -3.646 -4.474 1.00 0.00 H new ATOM 0 HA MET A 394 1.752 -4.862 -4.833 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.431 -3.051 -6.611 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.763 -3.474 -6.946 1.00 0.00 H new ATOM 0 HG2 MET A 394 0.993 -2.363 -4.942 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.632 -2.137 -4.365 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.631 0.163 -7.839 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.139 -1.526 -8.079 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.101 -1.133 -6.864 1.00 0.00 H new ATOM 456 N CYS A 395 4.113 -5.776 -6.963 1.00 0.00 N ATOM 457 CA CYS A 395 4.486 -6.807 -7.925 1.00 0.00 C ATOM 458 C CYS A 395 4.012 -8.180 -7.461 1.00 0.00 C ATOM 459 O CYS A 395 3.497 -8.970 -8.253 1.00 0.00 O ATOM 460 CB CYS A 395 6.002 -6.819 -8.129 1.00 0.00 C ATOM 461 SG CYS A 395 6.582 -5.702 -9.427 1.00 0.00 S ATOM 0 H CYS A 395 4.834 -5.073 -6.798 1.00 0.00 H new ATOM 0 HA CYS A 395 4.001 -6.577 -8.874 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.486 -6.550 -7.190 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.317 -7.834 -8.371 1.00 0.00 H new ATOM 0 HG CYS A 395 6.727 -4.506 -8.938 1.00 0.00 H new ATOM 467 N TYR A 396 4.190 -8.458 -6.175 1.00 0.00 N ATOM 468 CA TYR A 396 3.784 -9.738 -5.606 1.00 0.00 C ATOM 469 C TYR A 396 2.319 -9.705 -5.181 1.00 0.00 C ATOM 470 O TYR A 396 1.515 -10.531 -5.615 1.00 0.00 O ATOM 471 CB TYR A 396 4.667 -10.091 -4.408 1.00 0.00 C ATOM 472 CG TYR A 396 6.141 -10.147 -4.738 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.687 -11.249 -5.383 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.988 -9.098 -4.403 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.034 -11.306 -5.686 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.336 -9.144 -4.704 1.00 0.00 C ATOM 477 CZ TYR A 396 8.854 -10.250 -5.345 1.00 0.00 C ATOM 478 OH TYR A 396 10.196 -10.301 -5.644 1.00 0.00 O ATOM 0 H TYR A 396 4.613 -7.814 -5.506 1.00 0.00 H new ATOM 0 HA TYR A 396 3.903 -10.502 -6.374 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.507 -9.355 -3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.355 -11.057 -4.010 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.047 -12.076 -5.653 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.586 -8.232 -3.899 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.442 -12.172 -6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 396 8.980 -8.319 -4.439 1.00 0.00 H new ATOM 0 HH TYR A 396 10.631 -9.478 -5.338 1.00 0.00 H new ATOM 488 N CYS A 397 1.979 -8.744 -4.329 1.00 0.00 N ATOM 489 CA CYS A 397 0.612 -8.600 -3.843 1.00 0.00 C ATOM 490 C CYS A 397 -0.364 -8.439 -5.005 1.00 0.00 C ATOM 491 O CYS A 397 -1.171 -9.329 -5.280 1.00 0.00 O ATOM 492 CB CYS A 397 0.506 -7.398 -2.903 1.00 0.00 C ATOM 493 SG CYS A 397 -1.177 -6.716 -2.755 1.00 0.00 S ATOM 0 H CYS A 397 2.632 -8.053 -3.960 1.00 0.00 H new ATOM 0 HA CYS A 397 0.351 -9.505 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 397 0.856 -7.692 -1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.175 -6.613 -3.257 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.270 -6.025 -1.658 1.00 0.00 H new ATOM 498 N CYS A 398 -0.284 -7.300 -5.683 1.00 0.00 N ATOM 499 CA CYS A 398 -1.161 -7.021 -6.816 1.00 0.00 C ATOM 500 C CYS A 398 -0.361 -6.921 -8.110 1.00 0.00 C ATOM 501 O CYS A 398 -0.040 -5.832 -8.588 1.00 0.00 O ATOM 502 CB CYS A 398 -1.937 -5.724 -6.580 1.00 0.00 C ATOM 503 SG CYS A 398 -0.892 -4.256 -6.430 1.00 0.00 S ATOM 0 H CYS A 398 0.378 -6.555 -5.469 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.867 -7.846 -6.909 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.636 -5.577 -7.403 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -2.531 -5.829 -5.672 1.00 0.00 H new ATOM 0 HG CYS A 398 -0.124 -4.161 -7.475 1.00 0.00 H new ATOM 509 N PRO A 399 -0.029 -8.083 -8.693 1.00 0.00 N ATOM 510 CA PRO A 399 0.739 -8.152 -9.939 1.00 0.00 C ATOM 511 C PRO A 399 -0.063 -7.666 -11.142 1.00 0.00 C ATOM 512 O PRO A 399 0.430 -7.668 -12.269 1.00 0.00 O ATOM 513 CB PRO A 399 1.058 -9.643 -10.077 1.00 0.00 C ATOM 514 CG PRO A 399 -0.023 -10.333 -9.318 1.00 0.00 C ATOM 515 CD PRO A 399 -0.378 -9.418 -8.179 1.00 0.00 C ATOM 0 HA PRO A 399 1.622 -7.514 -9.909 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.066 -9.951 -11.123 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.041 -9.877 -9.668 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.889 -10.519 -9.954 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.316 -11.301 -8.950 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.435 -9.486 -7.923 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.185 -9.661 -7.278 1.00 0.00 H new