USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=11 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= -0.7 USER MOD Set 1.2: A 388 CYS SG : rot -132:sc= 1.13 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -0.999 X(o=-0.55,f=-0.071) USER MOD Set 1.4: A 405 HIS : no HE2:sc= 0.0148 K(o=-0.55,f=-1.6) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.366 USER MOD Single : A 384 SER OG : rot 180:sc= 0 USER MOD Single : A 393 LYS NZ :NH3+ -158:sc= -0.0934 (180deg=-0.468) USER MOD Single : A 395 LYS NZ :NH3+ 163:sc= -0.0207 (180deg=-0.194) USER MOD Single : A 398 MET CE :methyl -139:sc= -1.6 (180deg=-5.14!) USER MOD Single : A 399 SER OG : rot 180:sc= -0.705 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 7.520 1.083 -3.902 1.00 0.00 N ATOM 118 CA TYR A 383 6.584 -0.013 -3.679 1.00 0.00 C ATOM 119 C TYR A 383 5.221 0.514 -3.242 1.00 0.00 C ATOM 120 O TYR A 383 5.121 1.307 -2.306 1.00 0.00 O ATOM 121 CB TYR A 383 7.134 -0.974 -2.624 1.00 0.00 C ATOM 122 CG TYR A 383 8.589 -1.331 -2.829 1.00 0.00 C ATOM 123 CD1 TYR A 383 8.987 -2.118 -3.903 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.566 -0.881 -1.950 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.315 -2.447 -4.094 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.896 -1.204 -2.134 1.00 0.00 C ATOM 127 CZ TYR A 383 11.266 -1.987 -3.207 1.00 0.00 C ATOM 128 OH TYR A 383 12.590 -2.312 -3.394 1.00 0.00 O ATOM 0 HA TYR A 383 6.461 -0.549 -4.620 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.014 -0.525 -1.638 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.540 -1.888 -2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.245 -2.479 -4.600 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.280 -0.268 -1.108 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.607 -3.061 -4.933 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.643 -0.845 -1.441 1.00 0.00 H new ATOM 0 HH TYR A 383 13.130 -1.908 -2.682 1.00 0.00 H new ATOM 138 N SER A 384 4.173 0.067 -3.927 1.00 0.00 N ATOM 139 CA SER A 384 2.815 0.495 -3.613 1.00 0.00 C ATOM 140 C SER A 384 1.790 -0.411 -4.286 1.00 0.00 C ATOM 141 O SER A 384 2.147 -1.361 -4.984 1.00 0.00 O ATOM 142 CB SER A 384 2.600 1.944 -4.054 1.00 0.00 C ATOM 143 OG SER A 384 2.911 2.111 -5.426 1.00 0.00 O ATOM 0 H SER A 384 4.239 -0.592 -4.703 1.00 0.00 H new ATOM 0 HA SER A 384 2.680 0.427 -2.534 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.564 2.232 -3.875 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.223 2.606 -3.453 1.00 0.00 H new ATOM 0 HG SER A 384 2.764 3.045 -5.683 1.00 0.00 H new ATOM 149 N CYS A 385 0.513 -0.111 -4.073 1.00 0.00 N ATOM 150 CA CYS A 385 -0.566 -0.898 -4.658 1.00 0.00 C ATOM 151 C CYS A 385 -1.507 -0.012 -5.469 1.00 0.00 C ATOM 152 O CYS A 385 -2.626 0.292 -5.054 1.00 0.00 O ATOM 153 CB CYS A 385 -1.349 -1.623 -3.562 1.00 0.00 C ATOM 154 SG CYS A 385 -2.444 -2.941 -4.178 1.00 0.00 S ATOM 0 H CYS A 385 0.200 0.672 -3.499 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.123 -1.636 -5.327 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.644 -2.054 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.947 -0.894 -3.015 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.683 -2.613 -3.960 1.00 0.00 H new ATOM 159 N PRO A 386 -1.044 0.414 -6.654 1.00 0.00 N ATOM 160 CA PRO A 386 -1.828 1.270 -7.549 1.00 0.00 C ATOM 161 C PRO A 386 -3.013 0.534 -8.165 1.00 0.00 C ATOM 162 O PRO A 386 -3.900 1.149 -8.757 1.00 0.00 O ATOM 163 CB PRO A 386 -0.823 1.666 -8.633 1.00 0.00 C ATOM 164 CG PRO A 386 0.184 0.567 -8.635 1.00 0.00 C ATOM 165 CD PRO A 386 0.280 0.091 -7.212 1.00 0.00 C ATOM 0 HA PRO A 386 -2.264 2.119 -7.022 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.306 1.762 -9.605 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.360 2.627 -8.411 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.123 -0.242 -9.297 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.150 0.923 -8.993 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.489 -0.978 -7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.079 0.599 -6.671 1.00 0.00 H new ATOM 173 N VAL A 387 -3.022 -0.788 -8.022 1.00 0.00 N ATOM 174 CA VAL A 387 -4.099 -1.608 -8.563 1.00 0.00 C ATOM 175 C VAL A 387 -5.434 -1.260 -7.914 1.00 0.00 C ATOM 176 O VAL A 387 -6.457 -1.153 -8.592 1.00 0.00 O ATOM 177 CB VAL A 387 -3.818 -3.109 -8.360 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.966 -3.946 -8.903 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.505 -3.499 -9.021 1.00 0.00 C ATOM 0 H VAL A 387 -2.295 -1.313 -7.536 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.151 -1.397 -9.631 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.732 -3.303 -7.291 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.749 -5.003 -8.751 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.886 -3.685 -8.380 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.087 -3.750 -9.968 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.322 -4.563 -8.868 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.560 -3.290 -10.089 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.691 -2.924 -8.580 1.00 0.00 H new ATOM 189 N CYS A 388 -5.418 -1.084 -6.597 1.00 0.00 N ATOM 190 CA CYS A 388 -6.626 -0.747 -5.855 1.00 0.00 C ATOM 191 C CYS A 388 -6.502 0.629 -5.208 1.00 0.00 C ATOM 192 O CYS A 388 -7.502 1.298 -4.950 1.00 0.00 O ATOM 193 CB CYS A 388 -6.902 -1.803 -4.783 1.00 0.00 C ATOM 194 SG CYS A 388 -5.746 -1.754 -3.376 1.00 0.00 S ATOM 0 H CYS A 388 -4.580 -1.169 -6.021 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.459 -0.725 -6.558 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.917 -1.670 -4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.858 -2.791 -5.241 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.323 -2.956 -3.120 1.00 0.00 H new ATOM 199 N GLY A 389 -5.266 1.047 -4.950 1.00 0.00 N ATOM 200 CA GLY A 389 -5.034 2.341 -4.336 1.00 0.00 C ATOM 201 C GLY A 389 -4.616 2.227 -2.884 1.00 0.00 C ATOM 202 O GLY A 389 -5.412 2.483 -1.979 1.00 0.00 O ATOM 0 H GLY A 389 -4.422 0.512 -5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.261 2.871 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.942 2.940 -4.403 1.00 0.00 H new ATOM 206 N LEU A 390 -3.366 1.840 -2.658 1.00 0.00 N ATOM 207 CA LEU A 390 -2.844 1.690 -1.304 1.00 0.00 C ATOM 208 C LEU A 390 -1.322 1.582 -1.316 1.00 0.00 C ATOM 209 O LEU A 390 -0.765 0.567 -1.734 1.00 0.00 O ATOM 210 CB LEU A 390 -3.449 0.454 -0.636 1.00 0.00 C ATOM 211 CG LEU A 390 -3.387 0.418 0.891 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.557 1.181 1.491 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.372 -1.019 1.391 1.00 0.00 C ATOM 0 H LEU A 390 -2.695 1.624 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.123 2.576 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.493 0.376 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.939 -0.429 -1.021 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.463 0.902 1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.496 1.144 2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.522 2.219 1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.493 0.727 1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.328 -1.025 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.278 -1.528 1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.500 -1.535 0.990 1.00 0.00 H new ATOM 225 N ARG A 391 -0.656 2.634 -0.852 1.00 0.00 N ATOM 226 CA ARG A 391 0.801 2.657 -0.808 1.00 0.00 C ATOM 227 C ARG A 391 1.326 1.762 0.311 1.00 0.00 C ATOM 228 O ARG A 391 0.591 1.407 1.233 1.00 0.00 O ATOM 229 CB ARG A 391 1.304 4.088 -0.608 1.00 0.00 C ATOM 230 CG ARG A 391 1.343 4.905 -1.890 1.00 0.00 C ATOM 231 CD ARG A 391 1.786 6.335 -1.626 1.00 0.00 C ATOM 232 NE ARG A 391 1.751 7.151 -2.836 1.00 0.00 N ATOM 233 CZ ARG A 391 0.628 7.581 -3.400 1.00 0.00 C ATOM 234 NH1 ARG A 391 -0.546 7.275 -2.865 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.678 8.320 -4.501 1.00 0.00 N ATOM 0 H ARG A 391 -1.102 3.482 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 391 1.174 2.277 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.662 4.592 0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.305 4.055 -0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 391 2.025 4.437 -2.600 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.355 4.908 -2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.140 6.781 -0.869 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.798 6.332 -1.220 1.00 0.00 H new ATOM 0 HE ARG A 391 2.637 7.405 -3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 391 -0.588 6.708 -2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -1.407 7.607 -3.300 1.00 0.00 H new ATOM 0 HH21 ARG A 391 1.579 8.558 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 391 -0.185 8.650 -4.933 1.00 0.00 H new ATOM 249 N PHE A 392 2.601 1.399 0.222 1.00 0.00 N ATOM 250 CA PHE A 392 3.224 0.543 1.226 1.00 0.00 C ATOM 251 C PHE A 392 4.665 0.971 1.487 1.00 0.00 C ATOM 252 O PHE A 392 5.219 1.801 0.766 1.00 0.00 O ATOM 253 CB PHE A 392 3.188 -0.918 0.774 1.00 0.00 C ATOM 254 CG PHE A 392 1.832 -1.552 0.902 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.874 -1.375 -0.084 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.515 -2.325 2.007 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.374 -1.956 0.032 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.268 -2.909 2.128 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.677 -2.725 1.138 1.00 0.00 C ATOM 0 H PHE A 392 3.223 1.684 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 392 2.660 0.643 2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.511 -0.976 -0.265 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.905 -1.490 1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 392 1.106 -0.776 -0.952 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.251 -2.473 2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.112 -1.809 -0.742 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.033 -3.508 2.995 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.651 -3.182 1.229 1.00 0.00 H new ATOM 269 N LYS A 393 5.267 0.399 2.523 1.00 0.00 N ATOM 270 CA LYS A 393 6.644 0.719 2.882 1.00 0.00 C ATOM 271 C LYS A 393 7.566 -0.467 2.614 1.00 0.00 C ATOM 272 O LYS A 393 8.647 -0.309 2.047 1.00 0.00 O ATOM 273 CB LYS A 393 6.729 1.122 4.355 1.00 0.00 C ATOM 274 CG LYS A 393 8.138 1.457 4.814 1.00 0.00 C ATOM 275 CD LYS A 393 8.238 1.486 6.330 1.00 0.00 C ATOM 276 CE LYS A 393 7.756 2.814 6.895 1.00 0.00 C ATOM 277 NZ LYS A 393 8.658 3.937 6.518 1.00 0.00 N ATOM 0 H LYS A 393 4.823 -0.290 3.130 1.00 0.00 H new ATOM 0 HA LYS A 393 6.969 1.556 2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.086 1.986 4.524 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.340 0.309 4.968 1.00 0.00 H new ATOM 0 HG2 LYS A 393 8.836 0.720 4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 393 8.433 2.426 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.645 0.674 6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 393 9.272 1.315 6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 393 6.749 3.019 6.532 1.00 0.00 H new ATOM 0 HE3 LYS A 393 7.695 2.746 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 8.535 4.721 7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 9.646 3.612 6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 8.424 4.263 5.559 1.00 0.00 H new ATOM 291 N ARG A 394 7.130 -1.654 3.024 1.00 0.00 N ATOM 292 CA ARG A 394 7.916 -2.866 2.827 1.00 0.00 C ATOM 293 C ARG A 394 7.711 -3.425 1.423 1.00 0.00 C ATOM 294 O ARG A 394 6.639 -3.280 0.835 1.00 0.00 O ATOM 295 CB ARG A 394 7.535 -3.920 3.868 1.00 0.00 C ATOM 296 CG ARG A 394 8.185 -3.700 5.224 1.00 0.00 C ATOM 297 CD ARG A 394 7.512 -2.570 5.988 1.00 0.00 C ATOM 298 NE ARG A 394 7.744 -2.668 7.427 1.00 0.00 N ATOM 299 CZ ARG A 394 7.033 -2.005 8.332 1.00 0.00 C ATOM 300 NH1 ARG A 394 6.050 -1.201 7.950 1.00 0.00 N ATOM 301 NH2 ARG A 394 7.304 -2.146 9.623 1.00 0.00 N ATOM 0 H ARG A 394 6.237 -1.802 3.494 1.00 0.00 H new ATOM 0 HA ARG A 394 8.969 -2.610 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.452 -3.923 3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.816 -4.905 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.130 -4.619 5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 394 9.242 -3.470 5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 394 7.887 -1.613 5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.440 -2.588 5.792 1.00 0.00 H new ATOM 0 HE ARG A 394 8.493 -3.279 7.754 1.00 0.00 H new ATOM 0 HH11 ARG A 394 5.838 -1.090 6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 394 5.506 -0.693 8.648 1.00 0.00 H new ATOM 0 HH21 ARG A 394 8.059 -2.764 9.921 1.00 0.00 H new ATOM 0 HH22 ARG A 394 6.758 -1.637 10.317 1.00 0.00 H new ATOM 315 N LYS A 395 8.746 -4.064 0.889 1.00 0.00 N ATOM 316 CA LYS A 395 8.681 -4.646 -0.446 1.00 0.00 C ATOM 317 C LYS A 395 8.167 -6.081 -0.390 1.00 0.00 C ATOM 318 O LYS A 395 7.597 -6.584 -1.358 1.00 0.00 O ATOM 319 CB LYS A 395 10.062 -4.614 -1.107 1.00 0.00 C ATOM 320 CG LYS A 395 10.104 -5.301 -2.461 1.00 0.00 C ATOM 321 CD LYS A 395 11.525 -5.398 -2.992 1.00 0.00 C ATOM 322 CE LYS A 395 12.241 -6.624 -2.448 1.00 0.00 C ATOM 323 NZ LYS A 395 11.718 -7.883 -3.047 1.00 0.00 N ATOM 0 H LYS A 395 9.641 -4.192 1.361 1.00 0.00 H new ATOM 0 HA LYS A 395 7.986 -4.052 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.375 -3.577 -1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.784 -5.091 -0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.677 -6.300 -2.377 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.486 -4.749 -3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.505 -5.440 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.079 -4.500 -2.718 1.00 0.00 H new ATOM 0 HE2 LYS A 395 13.309 -6.541 -2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.125 -6.662 -1.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 12.398 -8.653 -2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 10.808 -8.125 -2.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 11.583 -7.751 -4.070 1.00 0.00 H new ATOM 337 N ASP A 396 8.370 -6.733 0.749 1.00 0.00 N ATOM 338 CA ASP A 396 7.924 -8.109 0.932 1.00 0.00 C ATOM 339 C ASP A 396 6.495 -8.151 1.465 1.00 0.00 C ATOM 340 O ASP A 396 5.769 -9.122 1.248 1.00 0.00 O ATOM 341 CB ASP A 396 8.860 -8.848 1.890 1.00 0.00 C ATOM 342 CG ASP A 396 10.244 -9.052 1.305 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.338 -9.554 0.166 1.00 0.00 O ATOM 344 OD2 ASP A 396 11.233 -8.710 1.987 1.00 0.00 O ATOM 0 H ASP A 396 8.841 -6.331 1.560 1.00 0.00 H new ATOM 0 HA ASP A 396 7.945 -8.604 -0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.941 -8.285 2.820 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.428 -9.817 2.140 1.00 0.00 H new ATOM 349 N ARG A 397 6.097 -7.092 2.162 1.00 0.00 N ATOM 350 CA ARG A 397 4.756 -7.009 2.728 1.00 0.00 C ATOM 351 C ARG A 397 3.761 -6.493 1.693 1.00 0.00 C ATOM 352 O ARG A 397 2.596 -6.889 1.686 1.00 0.00 O ATOM 353 CB ARG A 397 4.753 -6.096 3.955 1.00 0.00 C ATOM 354 CG ARG A 397 5.850 -6.417 4.956 1.00 0.00 C ATOM 355 CD ARG A 397 5.671 -7.804 5.553 1.00 0.00 C ATOM 356 NE ARG A 397 4.377 -7.952 6.215 1.00 0.00 N ATOM 357 CZ ARG A 397 4.021 -9.035 6.897 1.00 0.00 C ATOM 358 NH1 ARG A 397 4.856 -10.058 7.007 1.00 0.00 N ATOM 359 NH2 ARG A 397 2.826 -9.095 7.471 1.00 0.00 N ATOM 0 H ARG A 397 6.684 -6.279 2.348 1.00 0.00 H new ATOM 0 HA ARG A 397 4.453 -8.012 3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.863 -5.062 3.628 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.786 -6.173 4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 397 6.821 -6.353 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 397 5.846 -5.673 5.753 1.00 0.00 H new ATOM 0 HD2 ARG A 397 5.763 -8.552 4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 397 6.469 -7.996 6.270 1.00 0.00 H new ATOM 0 HE ARG A 397 3.711 -7.182 6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 397 5.775 -10.015 6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 397 4.579 -10.888 7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 397 2.181 -8.309 7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 397 2.553 -9.927 7.995 1.00 0.00 H new ATOM 373 N MET A 398 4.229 -5.606 0.821 1.00 0.00 N ATOM 374 CA MET A 398 3.380 -5.035 -0.219 1.00 0.00 C ATOM 375 C MET A 398 2.959 -6.104 -1.223 1.00 0.00 C ATOM 376 O MET A 398 1.893 -6.010 -1.832 1.00 0.00 O ATOM 377 CB MET A 398 4.112 -3.902 -0.940 1.00 0.00 C ATOM 378 CG MET A 398 5.422 -4.333 -1.578 1.00 0.00 C ATOM 379 SD MET A 398 5.219 -4.870 -3.287 1.00 0.00 S ATOM 380 CE MET A 398 6.923 -4.904 -3.836 1.00 0.00 C ATOM 0 H MET A 398 5.191 -5.267 0.814 1.00 0.00 H new ATOM 0 HA MET A 398 2.485 -4.634 0.256 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.460 -3.492 -1.711 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.310 -3.099 -0.230 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.129 -3.504 -1.543 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.855 -5.146 -0.995 1.00 0.00 H new ATOM 0 HE1 MET A 398 6.988 -4.500 -4.846 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.534 -4.301 -3.164 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.286 -5.932 -3.832 1.00 0.00 H new ATOM 390 N SER A 399 3.801 -7.117 -1.391 1.00 0.00 N ATOM 391 CA SER A 399 3.518 -8.201 -2.325 1.00 0.00 C ATOM 392 C SER A 399 2.346 -9.046 -1.836 1.00 0.00 C ATOM 393 O SER A 399 1.454 -9.398 -2.608 1.00 0.00 O ATOM 394 CB SER A 399 4.755 -9.082 -2.508 1.00 0.00 C ATOM 395 OG SER A 399 4.778 -9.666 -3.799 1.00 0.00 O ATOM 0 H SER A 399 4.686 -7.211 -0.892 1.00 0.00 H new ATOM 0 HA SER A 399 3.251 -7.760 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.655 -8.486 -2.359 1.00 0.00 H new ATOM 0 HB3 SER A 399 4.763 -9.866 -1.751 1.00 0.00 H new ATOM 0 HG SER A 399 5.579 -10.223 -3.892 1.00 0.00 H new ATOM 401 N TYR A 400 2.354 -9.369 -0.547 1.00 0.00 N ATOM 402 CA TYR A 400 1.294 -10.175 0.046 1.00 0.00 C ATOM 403 C TYR A 400 -0.073 -9.546 -0.203 1.00 0.00 C ATOM 404 O TYR A 400 -1.092 -10.237 -0.233 1.00 0.00 O ATOM 405 CB TYR A 400 1.527 -10.336 1.550 1.00 0.00 C ATOM 406 CG TYR A 400 0.714 -11.447 2.173 1.00 0.00 C ATOM 407 CD1 TYR A 400 0.640 -12.699 1.575 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.019 -11.245 3.359 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.103 -13.718 2.141 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.725 -12.259 3.933 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.783 -13.493 3.320 1.00 0.00 C ATOM 412 OH TYR A 400 -1.523 -14.504 3.887 1.00 0.00 O ATOM 0 H TYR A 400 3.083 -9.085 0.107 1.00 0.00 H new ATOM 0 HA TYR A 400 1.313 -11.158 -0.425 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.585 -10.529 1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.286 -9.397 2.049 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.172 -12.879 0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.061 -10.279 3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -0.151 -14.685 1.663 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.258 -12.086 4.856 1.00 0.00 H new ATOM 0 HH TYR A 400 -1.938 -14.181 4.714 1.00 0.00 H new ATOM 422 N HIS A 401 -0.087 -8.228 -0.382 1.00 0.00 N ATOM 423 CA HIS A 401 -1.329 -7.504 -0.630 1.00 0.00 C ATOM 424 C HIS A 401 -1.555 -7.311 -2.127 1.00 0.00 C ATOM 425 O HIS A 401 -2.566 -7.750 -2.674 1.00 0.00 O ATOM 426 CB HIS A 401 -1.301 -6.146 0.073 1.00 0.00 C ATOM 427 CG HIS A 401 -2.483 -5.283 -0.246 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.746 -5.522 0.251 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.587 -4.174 -1.016 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.577 -4.600 -0.200 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.898 -3.769 -0.971 1.00 0.00 N ATOM 0 H HIS A 401 0.747 -7.641 -0.360 1.00 0.00 H new ATOM 0 HA HIS A 401 -2.152 -8.095 -0.229 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -1.257 -6.305 1.151 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.390 -5.619 -0.209 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.788 -3.697 -1.564 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.632 -4.536 0.023 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.285 -2.958 -1.454 1.00 0.00 H new ATOM 439 N VAL A 402 -0.607 -6.650 -2.783 1.00 0.00 N ATOM 440 CA VAL A 402 -0.702 -6.398 -4.216 1.00 0.00 C ATOM 441 C VAL A 402 -0.959 -7.689 -4.985 1.00 0.00 C ATOM 442 O VAL A 402 -1.942 -7.802 -5.718 1.00 0.00 O ATOM 443 CB VAL A 402 0.580 -5.738 -4.757 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.473 -5.512 -6.257 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.853 -4.430 -4.030 1.00 0.00 C ATOM 0 H VAL A 402 0.236 -6.279 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.541 -5.718 -4.362 1.00 0.00 H new ATOM 0 HB VAL A 402 1.418 -6.410 -4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.388 -5.045 -6.621 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.329 -6.468 -6.760 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.375 -4.860 -6.467 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.762 -3.977 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.015 -3.749 -4.179 1.00 0.00 H new ATOM 0 HG23 VAL A 402 0.978 -4.625 -2.965 1.00 0.00 H new ATOM 455 N ARG A 403 -0.070 -8.662 -4.811 1.00 0.00 N ATOM 456 CA ARG A 403 -0.201 -9.946 -5.489 1.00 0.00 C ATOM 457 C ARG A 403 -1.575 -10.558 -5.235 1.00 0.00 C ATOM 458 O ARG A 403 -2.141 -11.220 -6.104 1.00 0.00 O ATOM 459 CB ARG A 403 0.893 -10.908 -5.021 1.00 0.00 C ATOM 460 CG ARG A 403 2.301 -10.369 -5.211 1.00 0.00 C ATOM 461 CD ARG A 403 2.735 -10.448 -6.667 1.00 0.00 C ATOM 462 NE ARG A 403 3.244 -11.771 -7.015 1.00 0.00 N ATOM 463 CZ ARG A 403 3.394 -12.196 -8.265 1.00 0.00 C ATOM 464 NH1 ARG A 403 3.076 -11.404 -9.280 1.00 0.00 N ATOM 465 NH2 ARG A 403 3.863 -13.414 -8.501 1.00 0.00 N ATOM 0 H ARG A 403 0.748 -8.585 -4.207 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.091 -9.776 -6.560 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.739 -11.134 -3.966 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.796 -11.847 -5.566 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.344 -9.334 -4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.996 -10.936 -4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.890 -10.204 -7.311 1.00 0.00 H new ATOM 0 HD3 ARG A 403 3.506 -9.701 -6.856 1.00 0.00 H new ATOM 0 HE ARG A 403 3.499 -12.404 -6.257 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.716 -10.467 -9.102 1.00 0.00 H new ATOM 0 HH12 ARG A 403 3.192 -11.732 -10.239 1.00 0.00 H new ATOM 0 HH21 ARG A 403 4.109 -14.025 -7.723 1.00 0.00 H new ATOM 0 HH22 ARG A 403 3.978 -13.739 -9.461 1.00 0.00 H new ATOM 479 N SER A 404 -2.105 -10.332 -4.037 1.00 0.00 N ATOM 480 CA SER A 404 -3.411 -10.865 -3.666 1.00 0.00 C ATOM 481 C SER A 404 -4.462 -10.503 -4.712 1.00 0.00 C ATOM 482 O SER A 404 -5.426 -11.241 -4.920 1.00 0.00 O ATOM 483 CB SER A 404 -3.833 -10.330 -2.296 1.00 0.00 C ATOM 484 OG SER A 404 -4.791 -11.180 -1.691 1.00 0.00 O ATOM 0 H SER A 404 -1.650 -9.784 -3.307 1.00 0.00 H new ATOM 0 HA SER A 404 -3.332 -11.951 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 404 -2.959 -10.244 -1.650 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.248 -9.328 -2.405 1.00 0.00 H new ATOM 0 HG SER A 404 -5.044 -10.818 -0.816 1.00 0.00 H new ATOM 490 N HIS A 405 -4.269 -9.362 -5.366 1.00 0.00 N ATOM 491 CA HIS A 405 -5.199 -8.902 -6.391 1.00 0.00 C ATOM 492 C HIS A 405 -5.120 -9.784 -7.633 1.00 0.00 C ATOM 493 O HIS A 405 -6.084 -10.463 -7.987 1.00 0.00 O ATOM 494 CB HIS A 405 -4.902 -7.449 -6.763 1.00 0.00 C ATOM 495 CG HIS A 405 -5.207 -6.475 -5.667 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.466 -6.319 -5.128 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.406 -5.606 -5.007 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.428 -5.394 -4.185 1.00 0.00 C ATOM 499 NE2 HIS A 405 -5.189 -4.946 -4.091 1.00 0.00 N ATOM 0 H HIS A 405 -3.477 -8.739 -5.204 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.209 -8.967 -5.986 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -3.850 -7.360 -7.034 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.483 -7.183 -7.646 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.297 -6.837 -5.413 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.349 -5.459 -5.170 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.267 -5.061 -3.592 1.00 0.00 H new