USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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 457 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Set 1.2: A 464 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 458 CYS SG : rot 180:sc= 0.339 USER MOD Set 2.2: A 461 CYS SG : rot -51:sc= 0.499 USER MOD Set 2.3: A 474 HIS : no HD1:sc= 0.581 K(o=1.7,f=-2.3) USER MOD Set 2.4: A 478 HIS : no HD1:sc= 0.292 K(o=1.7,f=-3.1!) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 463 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 466 SER OG : rot 180:sc= 0.00519 USER MOD Single : A 470 CYS SG : rot 180:sc= 0 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.423 4.163 5.547 1.00 0.00 N ATOM 144 CA TYR A 456 11.132 3.756 5.005 1.00 0.00 C ATOM 145 C TYR A 456 10.262 3.124 6.087 1.00 0.00 C ATOM 146 O TYR A 456 10.674 2.178 6.757 1.00 0.00 O ATOM 147 CB TYR A 456 11.328 2.770 3.852 1.00 0.00 C ATOM 148 CG TYR A 456 12.366 3.214 2.846 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.206 4.391 2.126 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.508 2.455 2.617 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.152 4.799 1.205 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.460 2.856 1.699 1.00 0.00 C ATOM 153 CZ TYR A 456 14.277 4.029 0.996 1.00 0.00 C ATOM 154 OH TYR A 456 15.222 4.433 0.081 1.00 0.00 O ATOM 0 HA TYR A 456 10.626 4.646 4.631 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.619 1.802 4.259 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.376 2.628 3.341 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.327 4.998 2.289 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.654 1.536 3.166 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.011 5.716 0.652 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.342 2.255 1.533 1.00 0.00 H new ATOM 0 HH TYR A 456 15.952 3.780 0.055 1.00 0.00 H new ATOM 164 N ASN A 457 9.055 3.655 6.251 1.00 0.00 N ATOM 165 CA ASN A 457 8.124 3.144 7.251 1.00 0.00 C ATOM 166 C ASN A 457 6.743 3.767 7.077 1.00 0.00 C ATOM 167 O ASN A 457 6.567 4.974 7.251 1.00 0.00 O ATOM 168 CB ASN A 457 8.651 3.427 8.659 1.00 0.00 C ATOM 169 CG ASN A 457 7.980 2.565 9.712 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.842 2.819 10.105 1.00 0.00 O ATOM 171 ND2 ASN A 457 8.686 1.539 10.173 1.00 0.00 N ATOM 0 H ASN A 457 8.698 4.439 5.704 1.00 0.00 H new ATOM 0 HA ASN A 457 8.036 2.066 7.113 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.727 3.254 8.683 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.492 4.478 8.899 1.00 0.00 H new ATOM 0 HD21 ASN A 457 8.288 0.923 10.882 1.00 0.00 H new ATOM 0 HD22 ASN A 457 9.626 1.366 9.818 1.00 0.00 H new ATOM 178 N CYS A 458 5.764 2.937 6.734 1.00 0.00 N ATOM 179 CA CYS A 458 4.397 3.404 6.537 1.00 0.00 C ATOM 180 C CYS A 458 3.809 3.931 7.843 1.00 0.00 C ATOM 181 O CYS A 458 3.748 3.216 8.843 1.00 0.00 O ATOM 182 CB CYS A 458 3.523 2.274 5.990 1.00 0.00 C ATOM 183 SG CYS A 458 1.950 2.836 5.264 1.00 0.00 S ATOM 0 H CYS A 458 5.892 1.936 6.586 1.00 0.00 H new ATOM 0 HA CYS A 458 4.419 4.219 5.814 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.086 1.728 5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.309 1.572 6.796 1.00 0.00 H new ATOM 0 HG CYS A 458 1.284 1.810 4.824 1.00 0.00 H new ATOM 188 N LYS A 459 3.376 5.187 7.826 1.00 0.00 N ATOM 189 CA LYS A 459 2.790 5.811 9.006 1.00 0.00 C ATOM 190 C LYS A 459 1.267 5.777 8.941 1.00 0.00 C ATOM 191 O LYS A 459 0.593 5.794 9.970 1.00 0.00 O ATOM 192 CB LYS A 459 3.273 7.258 9.136 1.00 0.00 C ATOM 193 CG LYS A 459 4.745 7.378 9.492 1.00 0.00 C ATOM 194 CD LYS A 459 5.183 8.831 9.571 1.00 0.00 C ATOM 195 CE LYS A 459 6.645 8.952 9.973 1.00 0.00 C ATOM 196 NZ LYS A 459 7.110 10.366 9.955 1.00 0.00 N ATOM 0 H LYS A 459 3.420 5.793 7.007 1.00 0.00 H new ATOM 0 HA LYS A 459 3.111 5.246 9.881 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.092 7.779 8.196 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.681 7.763 9.899 1.00 0.00 H new ATOM 0 HG2 LYS A 459 4.930 6.889 10.448 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.344 6.856 8.746 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.029 9.311 8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 459 4.561 9.361 10.293 1.00 0.00 H new ATOM 0 HE2 LYS A 459 6.783 8.537 10.972 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.258 8.359 9.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 8.111 10.406 10.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 7.003 10.755 8.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.542 10.927 10.621 1.00 0.00 H new ATOM 210 N GLU A 460 0.732 5.726 7.725 1.00 0.00 N ATOM 211 CA GLU A 460 -0.712 5.688 7.528 1.00 0.00 C ATOM 212 C GLU A 460 -1.338 4.537 8.310 1.00 0.00 C ATOM 213 O GLU A 460 -2.034 4.752 9.303 1.00 0.00 O ATOM 214 CB GLU A 460 -1.042 5.547 6.040 1.00 0.00 C ATOM 215 CG GLU A 460 -0.515 6.690 5.189 1.00 0.00 C ATOM 216 CD GLU A 460 -1.266 7.986 5.423 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.495 7.928 5.640 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.627 9.058 5.388 1.00 0.00 O ATOM 0 H GLU A 460 1.276 5.710 6.863 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.128 6.625 7.899 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.626 4.609 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.124 5.485 5.921 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.542 6.843 5.407 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.587 6.417 4.136 1.00 0.00 H new ATOM 225 N CYS A 461 -1.087 3.314 7.855 1.00 0.00 N ATOM 226 CA CYS A 461 -1.625 2.128 8.510 1.00 0.00 C ATOM 227 C CYS A 461 -0.709 1.667 9.639 1.00 0.00 C ATOM 228 O CYS A 461 -1.152 1.024 10.590 1.00 0.00 O ATOM 229 CB CYS A 461 -1.809 0.999 7.494 1.00 0.00 C ATOM 230 SG CYS A 461 -0.248 0.285 6.885 1.00 0.00 S ATOM 0 H CYS A 461 -0.514 3.118 7.034 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.594 2.387 8.936 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.404 0.208 7.950 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.378 1.378 6.645 1.00 0.00 H new ATOM 0 HG CYS A 461 0.531 1.238 6.467 1.00 0.00 H new ATOM 235 N GLY A 462 0.574 2.000 9.527 1.00 0.00 N ATOM 236 CA GLY A 462 1.533 1.613 10.545 1.00 0.00 C ATOM 237 C GLY A 462 2.028 0.191 10.364 1.00 0.00 C ATOM 238 O GLY A 462 1.806 -0.665 11.220 1.00 0.00 O ATOM 0 H GLY A 462 0.966 2.531 8.749 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.382 2.296 10.519 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.074 1.712 11.529 1.00 0.00 H new ATOM 242 N LYS A 463 2.699 -0.061 9.246 1.00 0.00 N ATOM 243 CA LYS A 463 3.227 -1.389 8.954 1.00 0.00 C ATOM 244 C LYS A 463 4.605 -1.296 8.305 1.00 0.00 C ATOM 245 O LYS A 463 4.831 -0.468 7.423 1.00 0.00 O ATOM 246 CB LYS A 463 2.270 -2.150 8.035 1.00 0.00 C ATOM 247 CG LYS A 463 0.936 -2.478 8.683 1.00 0.00 C ATOM 248 CD LYS A 463 -0.016 -3.138 7.699 1.00 0.00 C ATOM 249 CE LYS A 463 0.398 -4.570 7.400 1.00 0.00 C ATOM 250 NZ LYS A 463 -0.688 -5.331 6.720 1.00 0.00 N ATOM 0 H LYS A 463 2.890 0.636 8.527 1.00 0.00 H new ATOM 0 HA LYS A 463 3.324 -1.929 9.896 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.092 -1.557 7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.747 -3.077 7.715 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.097 -3.140 9.534 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.484 -1.565 9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -1.027 -3.128 8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 463 -0.040 -2.564 6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 463 1.288 -4.567 6.771 1.00 0.00 H new ATOM 0 HE3 LYS A 463 0.666 -5.072 8.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -0.367 -6.302 6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.529 -5.356 7.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.927 -4.866 5.821 1.00 0.00 H new ATOM 264 N SER A 464 5.521 -2.151 8.748 1.00 0.00 N ATOM 265 CA SER A 464 6.877 -2.163 8.212 1.00 0.00 C ATOM 266 C SER A 464 7.114 -3.406 7.361 1.00 0.00 C ATOM 267 O SER A 464 7.151 -4.526 7.873 1.00 0.00 O ATOM 268 CB SER A 464 7.899 -2.108 9.350 1.00 0.00 C ATOM 269 OG SER A 464 9.121 -1.542 8.911 1.00 0.00 O ATOM 0 H SER A 464 5.349 -2.844 9.476 1.00 0.00 H new ATOM 0 HA SER A 464 6.999 -1.283 7.581 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.498 -1.520 10.175 1.00 0.00 H new ATOM 0 HB3 SER A 464 8.077 -3.113 9.732 1.00 0.00 H new ATOM 0 HG SER A 464 9.756 -1.517 9.657 1.00 0.00 H new ATOM 275 N PHE A 465 7.273 -3.202 6.057 1.00 0.00 N ATOM 276 CA PHE A 465 7.505 -4.306 5.133 1.00 0.00 C ATOM 277 C PHE A 465 8.968 -4.737 5.156 1.00 0.00 C ATOM 278 O PHE A 465 9.867 -3.911 5.313 1.00 0.00 O ATOM 279 CB PHE A 465 7.103 -3.902 3.713 1.00 0.00 C ATOM 280 CG PHE A 465 5.618 -3.909 3.485 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.796 -3.024 4.163 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.045 -4.801 2.592 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.429 -3.030 3.956 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.679 -4.810 2.380 1.00 0.00 C ATOM 285 CZ PHE A 465 2.870 -3.923 3.062 1.00 0.00 C ATOM 0 H PHE A 465 7.245 -2.282 5.617 1.00 0.00 H new ATOM 0 HA PHE A 465 6.892 -5.149 5.452 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.490 -2.905 3.504 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.575 -4.582 3.003 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.228 -2.322 4.861 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.673 -5.497 2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.798 -2.337 4.493 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.245 -5.510 1.682 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.803 -3.927 2.897 1.00 0.00 H new ATOM 295 N SER A 466 9.199 -6.036 5.000 1.00 0.00 N ATOM 296 CA SER A 466 10.552 -6.579 5.008 1.00 0.00 C ATOM 297 C SER A 466 11.331 -6.113 3.781 1.00 0.00 C ATOM 298 O SER A 466 12.558 -6.016 3.812 1.00 0.00 O ATOM 299 CB SER A 466 10.511 -8.108 5.050 1.00 0.00 C ATOM 300 OG SER A 466 9.467 -8.567 5.890 1.00 0.00 O ATOM 0 H SER A 466 8.466 -6.733 4.866 1.00 0.00 H new ATOM 0 HA SER A 466 11.059 -6.212 5.900 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.370 -8.499 4.042 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.466 -8.491 5.409 1.00 0.00 H new ATOM 0 HG SER A 466 9.461 -9.547 5.899 1.00 0.00 H new ATOM 306 N ARG A 467 10.609 -5.827 2.703 1.00 0.00 N ATOM 307 CA ARG A 467 11.231 -5.372 1.465 1.00 0.00 C ATOM 308 C ARG A 467 11.114 -3.858 1.322 1.00 0.00 C ATOM 309 O ARG A 467 10.042 -3.333 1.022 1.00 0.00 O ATOM 310 CB ARG A 467 10.583 -6.060 0.262 1.00 0.00 C ATOM 311 CG ARG A 467 10.550 -7.576 0.372 1.00 0.00 C ATOM 312 CD ARG A 467 11.951 -8.167 0.347 1.00 0.00 C ATOM 313 NE ARG A 467 11.967 -9.513 -0.219 1.00 0.00 N ATOM 314 CZ ARG A 467 11.490 -10.581 0.411 1.00 0.00 C ATOM 315 NH1 ARG A 467 10.962 -10.460 1.621 1.00 0.00 N ATOM 316 NH2 ARG A 467 11.540 -11.773 -0.170 1.00 0.00 N ATOM 0 H ARG A 467 9.593 -5.902 2.661 1.00 0.00 H new ATOM 0 HA ARG A 467 12.288 -5.635 1.501 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.564 -5.690 0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.126 -5.781 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.049 -7.864 1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 467 9.965 -7.989 -0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.607 -7.521 -0.236 1.00 0.00 H new ATOM 0 HD3 ARG A 467 12.351 -8.195 1.361 1.00 0.00 H new ATOM 0 HE ARG A 467 12.366 -9.640 -1.149 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.921 -9.545 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 467 10.596 -11.282 2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 467 11.945 -11.870 -1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 467 11.174 -12.592 0.315 1.00 0.00 H new ATOM 330 N ALA A 468 12.225 -3.161 1.540 1.00 0.00 N ATOM 331 CA ALA A 468 12.247 -1.707 1.435 1.00 0.00 C ATOM 332 C ALA A 468 11.689 -1.246 0.093 1.00 0.00 C ATOM 333 O ALA A 468 10.760 -0.440 0.024 1.00 0.00 O ATOM 334 CB ALA A 468 13.664 -1.186 1.626 1.00 0.00 C ATOM 0 H ALA A 468 13.121 -3.580 1.790 1.00 0.00 H new ATOM 0 HA ALA A 468 11.612 -1.300 2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.666 -0.099 1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.029 -1.477 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.313 -1.608 0.859 1.00 0.00 H new ATOM 340 N PRO A 469 12.266 -1.767 -1.000 1.00 0.00 N ATOM 341 CA PRO A 469 11.841 -1.422 -2.360 1.00 0.00 C ATOM 342 C PRO A 469 10.328 -1.499 -2.532 1.00 0.00 C ATOM 343 O PRO A 469 9.740 -0.726 -3.290 1.00 0.00 O ATOM 344 CB PRO A 469 12.532 -2.478 -3.226 1.00 0.00 C ATOM 345 CG PRO A 469 13.727 -2.890 -2.438 1.00 0.00 C ATOM 346 CD PRO A 469 13.377 -2.733 -0.992 1.00 0.00 C ATOM 0 HA PRO A 469 12.105 -0.397 -2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.873 -3.325 -3.419 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.818 -2.070 -4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.997 -3.923 -2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.589 -2.274 -2.695 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.078 -3.682 -0.548 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.224 -2.363 -0.414 1.00 0.00 H new ATOM 354 N CYS A 470 9.704 -2.434 -1.825 1.00 0.00 N ATOM 355 CA CYS A 470 8.258 -2.612 -1.899 1.00 0.00 C ATOM 356 C CYS A 470 7.543 -1.661 -0.945 1.00 0.00 C ATOM 357 O CYS A 470 6.464 -1.152 -1.251 1.00 0.00 O ATOM 358 CB CYS A 470 7.884 -4.058 -1.573 1.00 0.00 C ATOM 359 SG CYS A 470 6.328 -4.604 -2.316 1.00 0.00 S ATOM 0 H CYS A 470 10.177 -3.081 -1.194 1.00 0.00 H new ATOM 0 HA CYS A 470 7.940 -2.383 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.686 -4.714 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 470 7.816 -4.169 -0.491 1.00 0.00 H new ATOM 0 HG CYS A 470 6.099 -5.840 -1.984 1.00 0.00 H new ATOM 365 N LEU A 471 8.150 -1.427 0.213 1.00 0.00 N ATOM 366 CA LEU A 471 7.570 -0.538 1.215 1.00 0.00 C ATOM 367 C LEU A 471 7.270 0.833 0.617 1.00 0.00 C ATOM 368 O LEU A 471 6.169 1.363 0.775 1.00 0.00 O ATOM 369 CB LEU A 471 8.520 -0.391 2.405 1.00 0.00 C ATOM 370 CG LEU A 471 8.015 0.469 3.564 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.638 0.005 4.013 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.998 0.430 4.725 1.00 0.00 C ATOM 0 H LEU A 471 9.043 -1.840 0.482 1.00 0.00 H new ATOM 0 HA LEU A 471 6.633 -0.978 1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.746 -1.386 2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.458 0.033 2.046 1.00 0.00 H new ATOM 0 HG LEU A 471 7.933 1.499 3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.295 0.629 4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.938 0.086 3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.693 -1.033 4.341 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.622 1.048 5.541 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.112 -0.597 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.965 0.812 4.396 1.00 0.00 H new ATOM 384 N LEU A 472 8.254 1.401 -0.071 1.00 0.00 N ATOM 385 CA LEU A 472 8.094 2.710 -0.695 1.00 0.00 C ATOM 386 C LEU A 472 6.870 2.734 -1.605 1.00 0.00 C ATOM 387 O LEU A 472 6.189 3.753 -1.722 1.00 0.00 O ATOM 388 CB LEU A 472 9.346 3.071 -1.496 1.00 0.00 C ATOM 389 CG LEU A 472 10.534 3.591 -0.685 1.00 0.00 C ATOM 390 CD1 LEU A 472 11.845 3.202 -1.351 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.446 5.101 -0.518 1.00 0.00 C ATOM 0 H LEU A 472 9.171 0.976 -0.211 1.00 0.00 H new ATOM 0 HA LEU A 472 7.950 3.447 0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.667 2.188 -2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.076 3.827 -2.233 1.00 0.00 H new ATOM 0 HG LEU A 472 10.502 3.134 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.679 3.580 -0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.911 2.116 -1.418 1.00 0.00 H new ATOM 0 HD13 LEU A 472 11.886 3.631 -2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.299 5.453 0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.452 5.577 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.523 5.356 0.003 1.00 0.00 H new ATOM 403 N LYS A 473 6.595 1.604 -2.248 1.00 0.00 N ATOM 404 CA LYS A 473 5.452 1.492 -3.146 1.00 0.00 C ATOM 405 C LYS A 473 4.154 1.350 -2.358 1.00 0.00 C ATOM 406 O LYS A 473 3.092 1.785 -2.807 1.00 0.00 O ATOM 407 CB LYS A 473 5.627 0.294 -4.081 1.00 0.00 C ATOM 408 CG LYS A 473 6.987 0.241 -4.755 1.00 0.00 C ATOM 409 CD LYS A 473 7.195 1.425 -5.685 1.00 0.00 C ATOM 410 CE LYS A 473 6.337 1.308 -6.935 1.00 0.00 C ATOM 411 NZ LYS A 473 6.779 2.251 -8.000 1.00 0.00 N ATOM 0 H LYS A 473 7.149 0.752 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 473 5.398 2.404 -3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.476 -0.624 -3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.852 0.326 -4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 473 7.770 0.231 -3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.078 -0.687 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.951 2.349 -5.160 1.00 0.00 H new ATOM 0 HD3 LYS A 473 8.246 1.487 -5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 473 6.382 0.286 -7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 473 5.296 1.508 -6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 6.170 2.141 -8.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 6.712 3.228 -7.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 7.764 2.044 -8.260 1.00 0.00 H new ATOM 425 N HIS A 474 4.245 0.740 -1.180 1.00 0.00 N ATOM 426 CA HIS A 474 3.077 0.543 -0.328 1.00 0.00 C ATOM 427 C HIS A 474 2.544 1.880 0.180 1.00 0.00 C ATOM 428 O HIS A 474 1.335 2.104 0.211 1.00 0.00 O ATOM 429 CB HIS A 474 3.428 -0.361 0.853 1.00 0.00 C ATOM 430 CG HIS A 474 2.338 -0.462 1.875 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.178 -1.178 1.670 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.237 0.067 3.117 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.410 -1.084 2.740 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.030 -0.334 3.634 1.00 0.00 N ATOM 0 H HIS A 474 5.115 0.374 -0.794 1.00 0.00 H new ATOM 0 HA HIS A 474 2.300 0.064 -0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.659 -1.359 0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.331 0.016 1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.970 0.689 3.610 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.560 -1.542 2.864 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.671 -0.092 4.557 1.00 0.00 H new ATOM 442 N GLU A 475 3.455 2.762 0.578 1.00 0.00 N ATOM 443 CA GLU A 475 3.075 4.075 1.086 1.00 0.00 C ATOM 444 C GLU A 475 2.453 4.926 -0.017 1.00 0.00 C ATOM 445 O GLU A 475 1.638 5.809 0.251 1.00 0.00 O ATOM 446 CB GLU A 475 4.293 4.792 1.673 1.00 0.00 C ATOM 447 CG GLU A 475 4.948 4.039 2.818 1.00 0.00 C ATOM 448 CD GLU A 475 6.030 4.849 3.506 1.00 0.00 C ATOM 449 OE1 GLU A 475 5.933 6.094 3.500 1.00 0.00 O ATOM 450 OE2 GLU A 475 6.974 4.238 4.049 1.00 0.00 O ATOM 0 H GLU A 475 4.460 2.592 0.559 1.00 0.00 H new ATOM 0 HA GLU A 475 2.334 3.931 1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.028 4.947 0.883 1.00 0.00 H new ATOM 0 HB3 GLU A 475 3.989 5.778 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.187 3.762 3.548 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.379 3.112 2.439 1.00 0.00 H new ATOM 457 N ARG A 476 2.843 4.654 -1.257 1.00 0.00 N ATOM 458 CA ARG A 476 2.326 5.395 -2.401 1.00 0.00 C ATOM 459 C ARG A 476 0.832 5.144 -2.581 1.00 0.00 C ATOM 460 O ARG A 476 0.051 6.080 -2.763 1.00 0.00 O ATOM 461 CB ARG A 476 3.077 5.000 -3.674 1.00 0.00 C ATOM 462 CG ARG A 476 4.506 5.515 -3.722 1.00 0.00 C ATOM 463 CD ARG A 476 4.790 6.250 -5.023 1.00 0.00 C ATOM 464 NE ARG A 476 4.608 7.693 -4.888 1.00 0.00 N ATOM 465 CZ ARG A 476 5.443 8.479 -4.218 1.00 0.00 C ATOM 466 NH1 ARG A 476 6.512 7.965 -3.626 1.00 0.00 N ATOM 467 NH2 ARG A 476 5.210 9.783 -4.140 1.00 0.00 N ATOM 0 H ARG A 476 3.516 3.925 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 476 2.479 6.458 -2.212 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.088 3.913 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.534 5.380 -4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.681 6.184 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.199 4.680 -3.616 1.00 0.00 H new ATOM 0 HD2 ARG A 476 5.811 6.042 -5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.130 5.873 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 476 3.795 8.120 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.695 6.963 -3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 476 7.151 8.571 -3.112 1.00 0.00 H new ATOM 0 HH21 ARG A 476 4.389 10.182 -4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 476 5.852 10.386 -3.625 1.00 0.00 H new ATOM 481 N LEU A 477 0.440 3.876 -2.529 1.00 0.00 N ATOM 482 CA LEU A 477 -0.961 3.501 -2.687 1.00 0.00 C ATOM 483 C LEU A 477 -1.841 4.255 -1.695 1.00 0.00 C ATOM 484 O LEU A 477 -2.907 4.758 -2.052 1.00 0.00 O ATOM 485 CB LEU A 477 -1.131 1.993 -2.494 1.00 0.00 C ATOM 486 CG LEU A 477 -0.456 1.103 -3.538 1.00 0.00 C ATOM 487 CD1 LEU A 477 -0.258 -0.303 -2.992 1.00 0.00 C ATOM 488 CD2 LEU A 477 -1.276 1.069 -4.819 1.00 0.00 C ATOM 0 H LEU A 477 1.072 3.090 -2.379 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.272 3.769 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.741 1.726 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -2.197 1.766 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 477 0.523 1.523 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.224 -0.923 -3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.370 -0.263 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.226 -0.733 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.781 0.431 -5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -2.269 0.673 -4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -1.367 2.079 -5.220 1.00 0.00 H new ATOM 500 N HIS A 478 -1.388 4.331 -0.448 1.00 0.00 N ATOM 501 CA HIS A 478 -2.133 5.026 0.596 1.00 0.00 C ATOM 502 C HIS A 478 -2.480 6.447 0.161 1.00 0.00 C ATOM 503 O HIS A 478 -1.601 7.223 -0.214 1.00 0.00 O ATOM 504 CB HIS A 478 -1.324 5.060 1.893 1.00 0.00 C ATOM 505 CG HIS A 478 -1.399 3.788 2.680 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.495 3.437 3.440 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.508 2.779 2.819 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.273 2.269 4.016 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.074 1.847 3.655 1.00 0.00 N ATOM 0 H HIS A 478 -0.508 3.920 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.061 4.481 0.770 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.281 5.269 1.655 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -1.681 5.882 2.513 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.467 2.718 2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.956 1.748 4.671 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.640 0.972 3.949 1.00 0.00 H new