USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 385 CYS SG : rot -114:sc= -0.0474 USER MOD Set 1.2: A 388 CYS SG : rot -132:sc= 1.04 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -1.17 K(o=-0.81,f=0.16) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.622 X(o=-0.81,f=-1.2) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.665 USER MOD Single : A 384 SER OG : rot 180:sc= 0 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -132:sc= -2.48 (180deg=-9.26!) USER MOD Single : A 399 SER OG : rot 180:sc= 0 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.530 1.280 -3.977 1.00 0.00 N ATOM 118 CA TYR A 383 6.592 0.167 -3.881 1.00 0.00 C ATOM 119 C TYR A 383 5.223 0.648 -3.410 1.00 0.00 C ATOM 120 O TYR A 383 5.111 1.350 -2.405 1.00 0.00 O ATOM 121 CB TYR A 383 7.129 -0.898 -2.923 1.00 0.00 C ATOM 122 CG TYR A 383 8.586 -1.233 -3.144 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.008 -1.847 -4.317 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.542 -0.934 -2.181 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.339 -2.155 -4.523 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.875 -1.237 -2.379 1.00 0.00 C ATOM 127 CZ TYR A 383 11.269 -1.848 -3.552 1.00 0.00 C ATOM 128 OH TYR A 383 12.595 -2.153 -3.754 1.00 0.00 O ATOM 0 HA TYR A 383 6.482 -0.269 -4.874 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.996 -0.552 -1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.536 -1.806 -3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.283 -2.088 -5.081 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.237 -0.456 -1.262 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.650 -2.634 -5.440 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.605 -0.997 -1.620 1.00 0.00 H new ATOM 0 HH TYR A 383 13.118 -1.870 -2.975 1.00 0.00 H new ATOM 138 N SER A 384 4.184 0.262 -4.143 1.00 0.00 N ATOM 139 CA SER A 384 2.821 0.656 -3.803 1.00 0.00 C ATOM 140 C SER A 384 1.807 -0.282 -4.452 1.00 0.00 C ATOM 141 O SER A 384 2.169 -1.158 -5.239 1.00 0.00 O ATOM 142 CB SER A 384 2.557 2.096 -4.248 1.00 0.00 C ATOM 143 OG SER A 384 2.872 2.272 -5.618 1.00 0.00 O ATOM 0 H SER A 384 4.259 -0.323 -4.975 1.00 0.00 H new ATOM 0 HA SER A 384 2.710 0.592 -2.721 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.510 2.347 -4.077 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.151 2.781 -3.644 1.00 0.00 H new ATOM 0 HG SER A 384 2.693 3.200 -5.878 1.00 0.00 H new ATOM 149 N CYS A 385 0.536 -0.093 -4.116 1.00 0.00 N ATOM 150 CA CYS A 385 -0.532 -0.920 -4.664 1.00 0.00 C ATOM 151 C CYS A 385 -1.504 -0.080 -5.487 1.00 0.00 C ATOM 152 O CYS A 385 -2.623 0.212 -5.065 1.00 0.00 O ATOM 153 CB CYS A 385 -1.284 -1.631 -3.537 1.00 0.00 C ATOM 154 SG CYS A 385 -2.346 -3.000 -4.099 1.00 0.00 S ATOM 0 H CYS A 385 0.220 0.627 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.080 -1.666 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.560 -2.018 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.898 -0.902 -3.009 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.592 -2.698 -3.886 1.00 0.00 H new ATOM 159 N PRO A 386 -1.068 0.320 -6.691 1.00 0.00 N ATOM 160 CA PRO A 386 -1.883 1.131 -7.599 1.00 0.00 C ATOM 161 C PRO A 386 -3.060 0.351 -8.175 1.00 0.00 C ATOM 162 O PRO A 386 -3.958 0.926 -8.790 1.00 0.00 O ATOM 163 CB PRO A 386 -0.902 1.517 -8.709 1.00 0.00 C ATOM 164 CG PRO A 386 0.129 0.441 -8.693 1.00 0.00 C ATOM 165 CD PRO A 386 0.255 0.009 -7.258 1.00 0.00 C ATOM 0 HA PRO A 386 -2.330 1.986 -7.091 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.401 1.573 -9.677 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.457 2.494 -8.522 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.169 -0.394 -9.327 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.082 0.808 -9.075 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.487 -1.053 -7.177 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.050 0.549 -6.744 1.00 0.00 H new ATOM 173 N VAL A 387 -3.049 -0.963 -7.973 1.00 0.00 N ATOM 174 CA VAL A 387 -4.116 -1.822 -8.472 1.00 0.00 C ATOM 175 C VAL A 387 -5.446 -1.489 -7.805 1.00 0.00 C ATOM 176 O VAL A 387 -6.485 -1.429 -8.463 1.00 0.00 O ATOM 177 CB VAL A 387 -3.794 -3.310 -8.237 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.932 -4.187 -8.735 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.485 -3.685 -8.914 1.00 0.00 C ATOM 0 H VAL A 387 -2.313 -1.456 -7.467 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.195 -1.640 -9.544 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.682 -3.475 -7.165 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.687 -5.235 -8.561 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.847 -3.934 -8.199 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.079 -4.021 -9.802 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.273 -4.740 -8.738 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.565 -3.505 -9.986 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.677 -3.079 -8.504 1.00 0.00 H new ATOM 189 N CYS A 388 -5.407 -1.274 -6.494 1.00 0.00 N ATOM 190 CA CYS A 388 -6.609 -0.947 -5.736 1.00 0.00 C ATOM 191 C CYS A 388 -6.507 0.450 -5.132 1.00 0.00 C ATOM 192 O CYS A 388 -7.519 1.100 -4.871 1.00 0.00 O ATOM 193 CB CYS A 388 -6.834 -1.978 -4.629 1.00 0.00 C ATOM 194 SG CYS A 388 -5.651 -1.858 -3.249 1.00 0.00 S ATOM 0 H CYS A 388 -4.555 -1.320 -5.934 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.457 -0.967 -6.420 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.845 -1.861 -4.238 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.773 -2.977 -5.060 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.186 -3.040 -2.972 1.00 0.00 H new ATOM 199 N GLY A 389 -5.278 0.907 -4.912 1.00 0.00 N ATOM 200 CA GLY A 389 -5.067 2.224 -4.341 1.00 0.00 C ATOM 201 C GLY A 389 -4.637 2.164 -2.889 1.00 0.00 C ATOM 202 O GLY A 389 -5.434 2.424 -1.986 1.00 0.00 O ATOM 0 H GLY A 389 -4.425 0.388 -5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.308 2.750 -4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.987 2.803 -4.421 1.00 0.00 H new ATOM 206 N LEU A 390 -3.375 1.819 -2.661 1.00 0.00 N ATOM 207 CA LEU A 390 -2.840 1.724 -1.307 1.00 0.00 C ATOM 208 C LEU A 390 -1.318 1.632 -1.327 1.00 0.00 C ATOM 209 O LEU A 390 -0.752 0.646 -1.800 1.00 0.00 O ATOM 210 CB LEU A 390 -3.426 0.506 -0.590 1.00 0.00 C ATOM 211 CG LEU A 390 -3.351 0.524 0.937 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.575 1.209 1.524 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.216 -0.890 1.481 1.00 0.00 C ATOM 0 H LEU A 390 -2.703 1.600 -3.396 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.124 2.628 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.472 0.407 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.910 -0.384 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.468 1.091 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.504 1.212 2.612 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.627 2.235 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.473 0.671 1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.164 -0.858 2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.080 -1.481 1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.307 -1.346 1.088 1.00 0.00 H new ATOM 225 N ARG A 391 -0.661 2.664 -0.809 1.00 0.00 N ATOM 226 CA ARG A 391 0.796 2.700 -0.768 1.00 0.00 C ATOM 227 C ARG A 391 1.333 1.733 0.284 1.00 0.00 C ATOM 228 O ARG A 391 0.588 1.248 1.135 1.00 0.00 O ATOM 229 CB ARG A 391 1.285 4.118 -0.469 1.00 0.00 C ATOM 230 CG ARG A 391 1.217 5.050 -1.668 1.00 0.00 C ATOM 231 CD ARG A 391 2.025 6.318 -1.434 1.00 0.00 C ATOM 232 NE ARG A 391 1.692 7.364 -2.397 1.00 0.00 N ATOM 233 CZ ARG A 391 2.142 7.382 -3.647 1.00 0.00 C ATOM 234 NH1 ARG A 391 2.938 6.416 -4.082 1.00 0.00 N ATOM 235 NH2 ARG A 391 1.795 8.368 -4.464 1.00 0.00 N ATOM 0 H ARG A 391 -1.114 3.487 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 391 1.170 2.393 -1.745 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.687 4.537 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.314 4.071 -0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.593 4.535 -2.552 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.178 5.311 -1.869 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.842 6.684 -0.424 1.00 0.00 H new ATOM 0 HD3 ARG A 391 3.088 6.088 -1.502 1.00 0.00 H new ATOM 0 HE ARG A 391 1.081 8.122 -2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 391 3.207 5.656 -3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 391 3.282 6.432 -5.042 1.00 0.00 H new ATOM 0 HH21 ARG A 391 1.182 9.113 -4.133 1.00 0.00 H new ATOM 0 HH22 ARG A 391 2.141 8.381 -5.423 1.00 0.00 H new ATOM 249 N PHE A 392 2.632 1.457 0.218 1.00 0.00 N ATOM 250 CA PHE A 392 3.269 0.548 1.163 1.00 0.00 C ATOM 251 C PHE A 392 4.716 0.957 1.420 1.00 0.00 C ATOM 252 O PHE A 392 5.291 1.751 0.675 1.00 0.00 O ATOM 253 CB PHE A 392 3.219 -0.888 0.635 1.00 0.00 C ATOM 254 CG PHE A 392 1.914 -1.580 0.902 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.847 -1.436 0.029 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.753 -2.374 2.025 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.356 -2.072 0.272 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.552 -3.013 2.273 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.504 -2.861 1.396 1.00 0.00 C ATOM 0 H PHE A 392 3.263 1.850 -0.480 1.00 0.00 H new ATOM 0 HA PHE A 392 2.722 0.601 2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.403 -0.878 -0.439 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.025 -1.462 1.091 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.957 -0.820 -0.851 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.575 -2.496 2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.179 -1.952 -0.416 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.440 -3.631 3.152 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.443 -3.358 1.589 1.00 0.00 H new ATOM 269 N LYS A 393 5.300 0.410 2.481 1.00 0.00 N ATOM 270 CA LYS A 393 6.679 0.716 2.839 1.00 0.00 C ATOM 271 C LYS A 393 7.556 -0.529 2.741 1.00 0.00 C ATOM 272 O LYS A 393 8.727 -0.447 2.370 1.00 0.00 O ATOM 273 CB LYS A 393 6.746 1.289 4.257 1.00 0.00 C ATOM 274 CG LYS A 393 6.076 2.645 4.397 1.00 0.00 C ATOM 275 CD LYS A 393 6.959 3.760 3.862 1.00 0.00 C ATOM 276 CE LYS A 393 8.106 4.067 4.813 1.00 0.00 C ATOM 277 NZ LYS A 393 7.703 5.029 5.876 1.00 0.00 N ATOM 0 H LYS A 393 4.838 -0.248 3.108 1.00 0.00 H new ATOM 0 HA LYS A 393 7.053 1.460 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.275 0.588 4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.791 1.377 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 393 5.128 2.641 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 393 5.847 2.832 5.446 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.358 3.474 2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 393 6.361 4.658 3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 393 8.454 3.142 5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 393 8.944 4.478 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 8.512 5.212 6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 7.395 5.921 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 6.920 4.627 6.430 1.00 0.00 H new ATOM 291 N ARG A 394 6.981 -1.680 3.075 1.00 0.00 N ATOM 292 CA ARG A 394 7.710 -2.941 3.024 1.00 0.00 C ATOM 293 C ARG A 394 7.547 -3.609 1.661 1.00 0.00 C ATOM 294 O ARG A 394 6.433 -3.753 1.158 1.00 0.00 O ATOM 295 CB ARG A 394 7.221 -3.882 4.126 1.00 0.00 C ATOM 296 CG ARG A 394 7.812 -3.578 5.493 1.00 0.00 C ATOM 297 CD ARG A 394 7.048 -2.467 6.196 1.00 0.00 C ATOM 298 NE ARG A 394 7.645 -2.121 7.483 1.00 0.00 N ATOM 299 CZ ARG A 394 7.170 -1.172 8.282 1.00 0.00 C ATOM 300 NH1 ARG A 394 6.096 -0.479 7.928 1.00 0.00 N ATOM 301 NH2 ARG A 394 7.769 -0.916 9.438 1.00 0.00 N ATOM 0 H ARG A 394 6.013 -1.765 3.384 1.00 0.00 H new ATOM 0 HA ARG A 394 8.767 -2.727 3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.134 -3.822 4.188 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.468 -4.908 3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.794 -4.478 6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 394 8.857 -3.289 5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 394 7.025 -1.583 5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.014 -2.778 6.348 1.00 0.00 H new ATOM 0 HE ARG A 394 8.472 -2.636 7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 394 5.633 -0.674 7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 394 5.733 0.249 8.543 1.00 0.00 H new ATOM 0 HH21 ARG A 394 8.595 -1.448 9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 394 7.404 -0.187 10.051 1.00 0.00 H new ATOM 315 N LYS A 395 8.665 -4.013 1.069 1.00 0.00 N ATOM 316 CA LYS A 395 8.648 -4.666 -0.235 1.00 0.00 C ATOM 317 C LYS A 395 8.125 -6.094 -0.121 1.00 0.00 C ATOM 318 O LYS A 395 7.528 -6.623 -1.059 1.00 0.00 O ATOM 319 CB LYS A 395 10.052 -4.673 -0.843 1.00 0.00 C ATOM 320 CG LYS A 395 10.104 -5.252 -2.247 1.00 0.00 C ATOM 321 CD LYS A 395 11.440 -5.920 -2.525 1.00 0.00 C ATOM 322 CE LYS A 395 12.526 -4.896 -2.818 1.00 0.00 C ATOM 323 NZ LYS A 395 13.884 -5.425 -2.514 1.00 0.00 N ATOM 0 H LYS A 395 9.595 -3.900 1.471 1.00 0.00 H new ATOM 0 HA LYS A 395 7.979 -4.104 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.434 -3.652 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.716 -5.248 -0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.300 -5.978 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.934 -4.459 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.731 -6.525 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 395 11.340 -6.598 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 395 12.476 -4.604 -3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.346 -3.997 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 14.596 -4.697 -2.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 13.940 -5.680 -1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 14.066 -6.268 -3.095 1.00 0.00 H new ATOM 337 N ASP A 396 8.352 -6.713 1.032 1.00 0.00 N ATOM 338 CA ASP A 396 7.901 -8.079 1.269 1.00 0.00 C ATOM 339 C ASP A 396 6.436 -8.102 1.694 1.00 0.00 C ATOM 340 O ASP A 396 5.734 -9.091 1.483 1.00 0.00 O ATOM 341 CB ASP A 396 8.766 -8.746 2.341 1.00 0.00 C ATOM 342 CG ASP A 396 10.248 -8.530 2.105 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.804 -9.175 1.192 1.00 0.00 O ATOM 344 OD2 ASP A 396 10.851 -7.714 2.833 1.00 0.00 O ATOM 0 H ASP A 396 8.846 -6.290 1.818 1.00 0.00 H new ATOM 0 HA ASP A 396 7.999 -8.634 0.336 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.495 -8.351 3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.556 -9.815 2.360 1.00 0.00 H new ATOM 349 N ARG A 397 5.982 -7.006 2.294 1.00 0.00 N ATOM 350 CA ARG A 397 4.601 -6.902 2.750 1.00 0.00 C ATOM 351 C ARG A 397 3.678 -6.504 1.602 1.00 0.00 C ATOM 352 O ARG A 397 2.553 -6.993 1.499 1.00 0.00 O ATOM 353 CB ARG A 397 4.492 -5.880 3.883 1.00 0.00 C ATOM 354 CG ARG A 397 3.158 -5.918 4.611 1.00 0.00 C ATOM 355 CD ARG A 397 3.053 -7.132 5.520 1.00 0.00 C ATOM 356 NE ARG A 397 4.016 -7.078 6.617 1.00 0.00 N ATOM 357 CZ ARG A 397 4.133 -8.027 7.540 1.00 0.00 C ATOM 358 NH1 ARG A 397 3.351 -9.097 7.497 1.00 0.00 N ATOM 359 NH2 ARG A 397 5.033 -7.907 8.507 1.00 0.00 N ATOM 0 H ARG A 397 6.550 -6.178 2.475 1.00 0.00 H new ATOM 0 HA ARG A 397 4.292 -7.880 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.293 -6.059 4.600 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.646 -4.881 3.476 1.00 0.00 H new ATOM 0 HG2 ARG A 397 3.038 -5.009 5.201 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.346 -5.935 3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 397 2.044 -7.195 5.926 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.218 -8.038 4.936 1.00 0.00 H new ATOM 0 HE ARG A 397 4.632 -6.268 6.678 1.00 0.00 H new ATOM 0 HH11 ARG A 397 2.658 -9.193 6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 397 3.442 -9.824 8.206 1.00 0.00 H new ATOM 0 HH21 ARG A 397 5.636 -7.085 8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 397 5.122 -8.636 9.215 1.00 0.00 H new ATOM 373 N MET A 398 4.161 -5.614 0.742 1.00 0.00 N ATOM 374 CA MET A 398 3.379 -5.152 -0.399 1.00 0.00 C ATOM 375 C MET A 398 3.207 -6.265 -1.428 1.00 0.00 C ATOM 376 O MET A 398 2.218 -6.300 -2.160 1.00 0.00 O ATOM 377 CB MET A 398 4.052 -3.941 -1.049 1.00 0.00 C ATOM 378 CG MET A 398 5.464 -4.219 -1.536 1.00 0.00 C ATOM 379 SD MET A 398 5.512 -4.767 -3.253 1.00 0.00 S ATOM 380 CE MET A 398 7.234 -4.480 -3.652 1.00 0.00 C ATOM 0 H MET A 398 5.090 -5.198 0.813 1.00 0.00 H new ATOM 0 HA MET A 398 2.393 -4.861 -0.037 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.445 -3.607 -1.891 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.079 -3.122 -0.331 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.065 -3.316 -1.430 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.919 -4.981 -0.903 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.304 -3.948 -4.601 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.695 -3.882 -2.866 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.753 -5.435 -3.732 1.00 0.00 H new ATOM 390 N SER A 399 4.177 -7.173 -1.478 1.00 0.00 N ATOM 391 CA SER A 399 4.135 -8.285 -2.420 1.00 0.00 C ATOM 392 C SER A 399 3.037 -9.275 -2.043 1.00 0.00 C ATOM 393 O SER A 399 2.510 -9.991 -2.895 1.00 0.00 O ATOM 394 CB SER A 399 5.488 -8.998 -2.461 1.00 0.00 C ATOM 395 OG SER A 399 5.344 -10.342 -2.889 1.00 0.00 O ATOM 0 H SER A 399 5.001 -7.160 -0.877 1.00 0.00 H new ATOM 0 HA SER A 399 3.914 -7.883 -3.409 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.161 -8.469 -3.135 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.945 -8.975 -1.472 1.00 0.00 H new ATOM 0 HG SER A 399 6.223 -10.775 -2.908 1.00 0.00 H new ATOM 401 N TYR A 400 2.697 -9.311 -0.759 1.00 0.00 N ATOM 402 CA TYR A 400 1.664 -10.214 -0.267 1.00 0.00 C ATOM 403 C TYR A 400 0.276 -9.607 -0.452 1.00 0.00 C ATOM 404 O TYR A 400 -0.719 -10.325 -0.563 1.00 0.00 O ATOM 405 CB TYR A 400 1.899 -10.535 1.210 1.00 0.00 C ATOM 406 CG TYR A 400 1.016 -11.643 1.737 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.092 -12.928 1.214 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.105 -11.405 2.759 1.00 0.00 C ATOM 409 CE1 TYR A 400 0.286 -13.943 1.693 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.704 -12.414 3.245 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.610 -13.681 2.708 1.00 0.00 C ATOM 412 OH TYR A 400 -1.414 -14.690 3.188 1.00 0.00 O ATOM 0 H TYR A 400 3.122 -8.725 -0.040 1.00 0.00 H new ATOM 0 HA TYR A 400 1.718 -11.136 -0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.943 -10.816 1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.729 -9.635 1.800 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.793 -13.137 0.419 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.028 -10.414 3.181 1.00 0.00 H new ATOM 0 HE1 TYR A 400 0.357 -14.936 1.275 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.406 -12.212 4.041 1.00 0.00 H new ATOM 0 HH TYR A 400 -1.987 -14.340 3.902 1.00 0.00 H new ATOM 422 N HIS A 401 0.217 -8.280 -0.484 1.00 0.00 N ATOM 423 CA HIS A 401 -1.048 -7.575 -0.657 1.00 0.00 C ATOM 424 C HIS A 401 -1.349 -7.353 -2.136 1.00 0.00 C ATOM 425 O HIS A 401 -2.405 -7.747 -2.631 1.00 0.00 O ATOM 426 CB HIS A 401 -1.012 -6.232 0.074 1.00 0.00 C ATOM 427 CG HIS A 401 -2.211 -5.375 -0.188 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.453 -5.631 0.355 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.354 -4.258 -0.940 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.308 -4.710 -0.053 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.666 -3.865 -0.839 1.00 0.00 N ATOM 0 H HIS A 401 1.030 -7.671 -0.392 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.840 -8.192 -0.231 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.933 -6.413 1.146 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.115 -5.689 -0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.581 -3.768 -1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.354 -4.657 0.211 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.078 -3.052 -1.297 1.00 0.00 H new ATOM 439 N VAL A 402 -0.414 -6.720 -2.837 1.00 0.00 N ATOM 440 CA VAL A 402 -0.579 -6.447 -4.260 1.00 0.00 C ATOM 441 C VAL A 402 -0.920 -7.719 -5.028 1.00 0.00 C ATOM 442 O VAL A 402 -1.676 -7.686 -5.999 1.00 0.00 O ATOM 443 CB VAL A 402 0.694 -5.821 -4.863 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.512 -5.573 -6.352 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.048 -4.532 -4.138 1.00 0.00 C ATOM 0 H VAL A 402 0.466 -6.387 -2.443 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.402 -5.739 -4.353 1.00 0.00 H new ATOM 0 HB VAL A 402 1.519 -6.521 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.420 -5.131 -6.761 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.310 -6.518 -6.856 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.325 -4.892 -6.508 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.949 -4.104 -4.577 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.226 -3.823 -4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.223 -4.744 -3.083 1.00 0.00 H new ATOM 455 N ARG A 403 -0.357 -8.839 -4.587 1.00 0.00 N ATOM 456 CA ARG A 403 -0.601 -10.122 -5.233 1.00 0.00 C ATOM 457 C ARG A 403 -2.045 -10.570 -5.025 1.00 0.00 C ATOM 458 O ARG A 403 -2.621 -11.254 -5.871 1.00 0.00 O ATOM 459 CB ARG A 403 0.357 -11.183 -4.687 1.00 0.00 C ATOM 460 CG ARG A 403 1.678 -11.254 -5.435 1.00 0.00 C ATOM 461 CD ARG A 403 2.426 -12.541 -5.125 1.00 0.00 C ATOM 462 NE ARG A 403 3.592 -12.718 -5.986 1.00 0.00 N ATOM 463 CZ ARG A 403 3.516 -13.086 -7.260 1.00 0.00 C ATOM 464 NH1 ARG A 403 2.335 -13.314 -7.818 1.00 0.00 N ATOM 465 NH2 ARG A 403 4.622 -13.226 -7.979 1.00 0.00 N ATOM 0 H ARG A 403 0.271 -8.883 -3.785 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.427 -10.001 -6.302 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.555 -10.975 -3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.129 -12.157 -4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 403 1.494 -11.188 -6.507 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.297 -10.398 -5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 403 2.743 -12.533 -4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 403 1.753 -13.390 -5.247 1.00 0.00 H new ATOM 0 HE ARG A 403 4.516 -12.550 -5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 403 1.482 -13.207 -7.269 1.00 0.00 H new ATOM 0 HH12 ARG A 403 2.279 -13.596 -8.797 1.00 0.00 H new ATOM 0 HH21 ARG A 403 5.532 -13.051 -7.554 1.00 0.00 H new ATOM 0 HH22 ARG A 403 4.562 -13.509 -8.957 1.00 0.00 H new ATOM 479 N SER A 404 -2.623 -10.181 -3.894 1.00 0.00 N ATOM 480 CA SER A 404 -3.997 -10.545 -3.572 1.00 0.00 C ATOM 481 C SER A 404 -4.937 -10.184 -4.719 1.00 0.00 C ATOM 482 O SER A 404 -5.958 -10.840 -4.931 1.00 0.00 O ATOM 483 CB SER A 404 -4.447 -9.844 -2.289 1.00 0.00 C ATOM 484 OG SER A 404 -5.405 -10.621 -1.592 1.00 0.00 O ATOM 0 H SER A 404 -2.160 -9.613 -3.184 1.00 0.00 H new ATOM 0 HA SER A 404 -4.034 -11.624 -3.419 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.584 -9.664 -1.648 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.872 -8.870 -2.533 1.00 0.00 H new ATOM 0 HG SER A 404 -5.675 -10.152 -0.775 1.00 0.00 H new ATOM 490 N HIS A 405 -4.586 -9.135 -5.456 1.00 0.00 N ATOM 491 CA HIS A 405 -5.397 -8.686 -6.582 1.00 0.00 C ATOM 492 C HIS A 405 -5.087 -9.500 -7.834 1.00 0.00 C ATOM 493 O HIS A 405 -5.986 -10.067 -8.456 1.00 0.00 O ATOM 494 CB HIS A 405 -5.153 -7.201 -6.852 1.00 0.00 C ATOM 495 CG HIS A 405 -5.267 -6.343 -5.629 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.470 -6.059 -5.018 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.319 -5.707 -4.903 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.257 -5.284 -3.970 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.960 -5.056 -3.878 1.00 0.00 N ATOM 0 H HIS A 405 -3.746 -8.580 -5.294 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.446 -8.834 -6.325 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.159 -7.077 -7.282 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.868 -6.853 -7.598 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.382 -6.395 -5.327 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.256 -5.711 -5.094 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.015 -4.902 -3.302 1.00 0.00 H new