USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 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 458 CYS SG : rot 110:sc= 0.604 USER MOD Set 1.2: A 461 CYS SG : rot -63:sc= 0.639 USER MOD Set 1.3: A 474 HIS : no HE2:sc= 0.265 K(o=1.8,f=-0.31) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.247 K(o=1.8,f=-1.3) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= 0 X(o=0,f=-0.065) 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 464 SER OG : rot 47:sc= 0.48 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 470 CYS SG : rot 180:sc= 0 USER MOD Single : A 473 LYS NZ :NH3+ -166:sc= -0.0365 (180deg=-0.269) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.447 4.029 5.614 1.00 0.00 N ATOM 144 CA TYR A 456 11.145 3.655 5.074 1.00 0.00 C ATOM 145 C TYR A 456 10.258 3.052 6.159 1.00 0.00 C ATOM 146 O TYR A 456 10.688 2.183 6.916 1.00 0.00 O ATOM 147 CB TYR A 456 11.312 2.660 3.925 1.00 0.00 C ATOM 148 CG TYR A 456 12.370 3.064 2.923 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.447 4.370 2.454 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.291 2.141 2.445 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.412 4.744 1.538 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.260 2.506 1.530 1.00 0.00 C ATOM 153 CZ TYR A 456 14.316 3.809 1.080 1.00 0.00 C ATOM 154 OH TYR A 456 15.278 4.176 0.167 1.00 0.00 O ATOM 0 HA TYR A 456 10.664 4.558 4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.567 1.683 4.336 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.358 2.550 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.741 5.105 2.811 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.249 1.120 2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.458 5.763 1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 456 14.969 1.776 1.169 1.00 0.00 H new ATOM 0 HH TYR A 456 15.835 3.400 -0.051 1.00 0.00 H new ATOM 164 N ASN A 457 9.016 3.521 6.227 1.00 0.00 N ATOM 165 CA ASN A 457 8.066 3.028 7.218 1.00 0.00 C ATOM 166 C ASN A 457 6.706 3.697 7.048 1.00 0.00 C ATOM 167 O ASN A 457 6.583 4.917 7.163 1.00 0.00 O ATOM 168 CB ASN A 457 8.597 3.279 8.631 1.00 0.00 C ATOM 169 CG ASN A 457 7.526 3.104 9.691 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.911 4.074 10.134 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.298 1.862 10.102 1.00 0.00 N ATOM 0 H ASN A 457 8.644 4.241 5.608 1.00 0.00 H new ATOM 0 HA ASN A 457 7.944 1.955 7.067 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.420 2.594 8.834 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.001 4.290 8.690 1.00 0.00 H new ATOM 0 HD21 ASN A 457 6.589 1.682 10.813 1.00 0.00 H new ATOM 0 HD22 ASN A 457 7.832 1.088 9.707 1.00 0.00 H new ATOM 178 N CYS A 458 5.686 2.891 6.774 1.00 0.00 N ATOM 179 CA CYS A 458 4.334 3.403 6.588 1.00 0.00 C ATOM 180 C CYS A 458 3.747 3.885 7.912 1.00 0.00 C ATOM 181 O CYS A 458 3.438 3.084 8.795 1.00 0.00 O ATOM 182 CB CYS A 458 3.435 2.322 5.983 1.00 0.00 C ATOM 183 SG CYS A 458 1.908 2.963 5.225 1.00 0.00 S ATOM 0 H CYS A 458 5.770 1.879 6.676 1.00 0.00 H new ATOM 0 HA CYS A 458 4.385 4.250 5.903 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.000 1.775 5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.169 1.608 6.762 1.00 0.00 H new ATOM 0 HG CYS A 458 1.979 2.837 3.933 1.00 0.00 H new ATOM 188 N LYS A 459 3.596 5.198 8.042 1.00 0.00 N ATOM 189 CA LYS A 459 3.046 5.789 9.256 1.00 0.00 C ATOM 190 C LYS A 459 1.522 5.821 9.203 1.00 0.00 C ATOM 191 O LYS A 459 0.855 5.779 10.237 1.00 0.00 O ATOM 192 CB LYS A 459 3.590 7.206 9.451 1.00 0.00 C ATOM 193 CG LYS A 459 5.103 7.265 9.569 1.00 0.00 C ATOM 194 CD LYS A 459 5.549 8.421 10.450 1.00 0.00 C ATOM 195 CE LYS A 459 6.824 8.085 11.207 1.00 0.00 C ATOM 196 NZ LYS A 459 8.042 8.387 10.404 1.00 0.00 N ATOM 0 H LYS A 459 3.847 5.874 7.321 1.00 0.00 H new ATOM 0 HA LYS A 459 3.350 5.171 10.101 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.275 7.826 8.612 1.00 0.00 H new ATOM 0 HB3 LYS A 459 3.147 7.636 10.349 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.473 6.327 9.983 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.542 7.372 8.577 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.712 9.306 9.835 1.00 0.00 H new ATOM 0 HD3 LYS A 459 4.758 8.666 11.159 1.00 0.00 H new ATOM 0 HE2 LYS A 459 6.853 8.651 12.138 1.00 0.00 H new ATOM 0 HE3 LYS A 459 6.819 7.029 11.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 8.890 8.144 10.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 8.027 7.828 9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 8.060 9.400 10.169 1.00 0.00 H new ATOM 210 N GLU A 460 0.978 5.894 7.992 1.00 0.00 N ATOM 211 CA GLU A 460 -0.468 5.931 7.806 1.00 0.00 C ATOM 212 C GLU A 460 -1.141 4.778 8.546 1.00 0.00 C ATOM 213 O GLU A 460 -1.781 4.978 9.579 1.00 0.00 O ATOM 214 CB GLU A 460 -0.815 5.868 6.317 1.00 0.00 C ATOM 215 CG GLU A 460 -0.279 7.043 5.517 1.00 0.00 C ATOM 216 CD GLU A 460 -0.644 6.963 4.048 1.00 0.00 C ATOM 217 OE1 GLU A 460 -1.776 7.354 3.695 1.00 0.00 O ATOM 218 OE2 GLU A 460 0.204 6.510 3.251 1.00 0.00 O ATOM 0 H GLU A 460 1.516 5.929 7.126 1.00 0.00 H new ATOM 0 HA GLU A 460 -0.838 6.870 8.218 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.418 4.943 5.899 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.899 5.828 6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 460 -0.670 7.971 5.935 1.00 0.00 H new ATOM 0 HG3 GLU A 460 0.806 7.081 5.617 1.00 0.00 H new ATOM 225 N CYS A 461 -0.993 3.572 8.009 1.00 0.00 N ATOM 226 CA CYS A 461 -1.586 2.386 8.616 1.00 0.00 C ATOM 227 C CYS A 461 -0.714 1.863 9.753 1.00 0.00 C ATOM 228 O CYS A 461 -1.205 1.222 10.682 1.00 0.00 O ATOM 229 CB CYS A 461 -1.782 1.293 7.563 1.00 0.00 C ATOM 230 SG CYS A 461 -0.229 0.569 6.945 1.00 0.00 S ATOM 0 H CYS A 461 -0.467 3.390 7.154 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.557 2.664 9.026 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.396 0.499 7.988 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.336 1.709 6.722 1.00 0.00 H new ATOM 0 HG CYS A 461 0.470 1.487 6.346 1.00 0.00 H new ATOM 235 N GLY A 462 0.584 2.140 9.672 1.00 0.00 N ATOM 236 CA GLY A 462 1.504 1.690 10.700 1.00 0.00 C ATOM 237 C GLY A 462 1.974 0.267 10.475 1.00 0.00 C ATOM 238 O GLY A 462 1.755 -0.608 11.313 1.00 0.00 O ATOM 0 H GLY A 462 1.015 2.668 8.913 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.368 2.355 10.727 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.018 1.759 11.673 1.00 0.00 H new ATOM 242 N LYS A 463 2.621 0.032 9.338 1.00 0.00 N ATOM 243 CA LYS A 463 3.123 -1.295 9.003 1.00 0.00 C ATOM 244 C LYS A 463 4.524 -1.212 8.406 1.00 0.00 C ATOM 245 O LYS A 463 4.829 -0.299 7.638 1.00 0.00 O ATOM 246 CB LYS A 463 2.178 -1.987 8.018 1.00 0.00 C ATOM 247 CG LYS A 463 0.878 -2.455 8.649 1.00 0.00 C ATOM 248 CD LYS A 463 -0.059 -3.055 7.615 1.00 0.00 C ATOM 249 CE LYS A 463 -1.442 -3.307 8.196 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.540 -4.648 8.835 1.00 0.00 N ATOM 0 H LYS A 463 2.810 0.744 8.633 1.00 0.00 H new ATOM 0 HA LYS A 463 3.172 -1.880 9.922 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.950 -1.300 7.203 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.688 -2.844 7.579 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.092 -3.195 9.420 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.388 -1.615 9.141 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.139 -2.382 6.761 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.358 -3.992 7.245 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.672 -2.537 8.932 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -2.188 -3.226 7.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.498 -4.781 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.345 -5.385 8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.846 -4.717 9.606 1.00 0.00 H new ATOM 264 N SER A 464 5.373 -2.171 8.764 1.00 0.00 N ATOM 265 CA SER A 464 6.743 -2.204 8.265 1.00 0.00 C ATOM 266 C SER A 464 6.973 -3.433 7.391 1.00 0.00 C ATOM 267 O SER A 464 6.982 -4.563 7.879 1.00 0.00 O ATOM 268 CB SER A 464 7.733 -2.201 9.431 1.00 0.00 C ATOM 269 OG SER A 464 7.492 -3.288 10.308 1.00 0.00 O ATOM 0 H SER A 464 5.136 -2.935 9.397 1.00 0.00 H new ATOM 0 HA SER A 464 6.904 -1.313 7.659 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.752 -2.258 9.047 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.651 -1.262 9.979 1.00 0.00 H new ATOM 0 HG SER A 464 7.380 -4.110 9.787 1.00 0.00 H new ATOM 275 N PHE A 465 7.158 -3.203 6.095 1.00 0.00 N ATOM 276 CA PHE A 465 7.388 -4.291 5.151 1.00 0.00 C ATOM 277 C PHE A 465 8.846 -4.740 5.182 1.00 0.00 C ATOM 278 O PHE A 465 9.741 -3.955 5.495 1.00 0.00 O ATOM 279 CB PHE A 465 7.007 -3.854 3.735 1.00 0.00 C ATOM 280 CG PHE A 465 5.525 -3.848 3.487 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.700 -2.963 4.161 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.958 -4.730 2.581 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.336 -2.955 3.935 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.595 -4.726 2.351 1.00 0.00 C ATOM 285 CZ PHE A 465 2.783 -3.838 3.030 1.00 0.00 C ATOM 0 H PHE A 465 7.153 -2.274 5.675 1.00 0.00 H new ATOM 0 HA PHE A 465 6.761 -5.133 5.446 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.402 -2.854 3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.485 -4.520 3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.127 -2.271 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.588 -5.428 2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.704 -2.259 4.466 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.165 -5.417 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.718 -3.835 2.853 1.00 0.00 H new ATOM 295 N SER A 466 9.075 -6.008 4.856 1.00 0.00 N ATOM 296 CA SER A 466 10.423 -6.563 4.851 1.00 0.00 C ATOM 297 C SER A 466 11.241 -5.994 3.695 1.00 0.00 C ATOM 298 O SER A 466 12.415 -5.660 3.856 1.00 0.00 O ATOM 299 CB SER A 466 10.369 -8.089 4.749 1.00 0.00 C ATOM 300 OG SER A 466 9.490 -8.633 5.718 1.00 0.00 O ATOM 0 H SER A 466 8.345 -6.670 4.592 1.00 0.00 H new ATOM 0 HA SER A 466 10.907 -6.285 5.787 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.040 -8.379 3.751 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.368 -8.502 4.887 1.00 0.00 H new ATOM 0 HG SER A 466 9.471 -9.609 5.631 1.00 0.00 H new ATOM 306 N ARG A 467 10.611 -5.888 2.529 1.00 0.00 N ATOM 307 CA ARG A 467 11.279 -5.361 1.345 1.00 0.00 C ATOM 308 C ARG A 467 11.155 -3.841 1.282 1.00 0.00 C ATOM 309 O ARG A 467 10.060 -3.304 1.118 1.00 0.00 O ATOM 310 CB ARG A 467 10.688 -5.984 0.080 1.00 0.00 C ATOM 311 CG ARG A 467 10.806 -7.499 0.034 1.00 0.00 C ATOM 312 CD ARG A 467 10.707 -8.023 -1.390 1.00 0.00 C ATOM 313 NE ARG A 467 10.849 -9.475 -1.450 1.00 0.00 N ATOM 314 CZ ARG A 467 12.021 -10.101 -1.414 1.00 0.00 C ATOM 315 NH1 ARG A 467 13.145 -9.405 -1.318 1.00 0.00 N ATOM 316 NH2 ARG A 467 12.068 -11.426 -1.473 1.00 0.00 N ATOM 0 H ARG A 467 9.639 -6.160 2.379 1.00 0.00 H new ATOM 0 HA ARG A 467 12.336 -5.620 1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.636 -5.708 0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.190 -5.562 -0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 467 11.757 -7.804 0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.019 -7.945 0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 467 9.746 -7.735 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 467 11.480 -7.558 -2.002 1.00 0.00 H new ATOM 0 HE ARG A 467 10.003 -10.040 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 467 13.112 -8.387 -1.272 1.00 0.00 H new ATOM 0 HH12 ARG A 467 14.043 -9.888 -1.291 1.00 0.00 H new ATOM 0 HH21 ARG A 467 11.205 -11.964 -1.546 1.00 0.00 H new ATOM 0 HH22 ARG A 467 12.968 -11.906 -1.445 1.00 0.00 H new ATOM 330 N ALA A 468 12.285 -3.155 1.415 1.00 0.00 N ATOM 331 CA ALA A 468 12.304 -1.698 1.371 1.00 0.00 C ATOM 332 C ALA A 468 11.724 -1.180 0.059 1.00 0.00 C ATOM 333 O ALA A 468 10.794 -0.374 0.039 1.00 0.00 O ATOM 334 CB ALA A 468 13.722 -1.182 1.564 1.00 0.00 C ATOM 0 H ALA A 468 13.200 -3.585 1.554 1.00 0.00 H new ATOM 0 HA ALA A 468 11.681 -1.327 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.721 -0.093 1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.101 -1.513 2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.361 -1.570 0.771 1.00 0.00 H new ATOM 340 N PRO A 469 12.286 -1.652 -1.064 1.00 0.00 N ATOM 341 CA PRO A 469 11.841 -1.250 -2.401 1.00 0.00 C ATOM 342 C PRO A 469 10.325 -1.323 -2.553 1.00 0.00 C ATOM 343 O PRO A 469 9.716 -0.474 -3.206 1.00 0.00 O ATOM 344 CB PRO A 469 12.520 -2.267 -3.322 1.00 0.00 C ATOM 345 CG PRO A 469 13.728 -2.711 -2.570 1.00 0.00 C ATOM 346 CD PRO A 469 13.399 -2.615 -1.114 1.00 0.00 C ATOM 0 HA PRO A 469 12.100 -0.215 -2.623 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.859 -3.106 -3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.791 -1.817 -4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.995 -3.733 -2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.586 -2.084 -2.813 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.108 -3.583 -0.706 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.254 -2.268 -0.533 1.00 0.00 H new ATOM 354 N CYS A 470 9.723 -2.340 -1.948 1.00 0.00 N ATOM 355 CA CYS A 470 8.277 -2.523 -2.017 1.00 0.00 C ATOM 356 C CYS A 470 7.564 -1.591 -1.043 1.00 0.00 C ATOM 357 O CYS A 470 6.504 -1.044 -1.353 1.00 0.00 O ATOM 358 CB CYS A 470 7.911 -3.976 -1.712 1.00 0.00 C ATOM 359 SG CYS A 470 8.209 -5.116 -3.083 1.00 0.00 S ATOM 0 H CYS A 470 10.213 -3.051 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 470 7.952 -2.279 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.483 -4.309 -0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.858 -4.024 -1.436 1.00 0.00 H new ATOM 0 HG CYS A 470 7.871 -6.320 -2.728 1.00 0.00 H new ATOM 365 N LEU A 471 8.150 -1.414 0.136 1.00 0.00 N ATOM 366 CA LEU A 471 7.570 -0.549 1.157 1.00 0.00 C ATOM 367 C LEU A 471 7.295 0.844 0.599 1.00 0.00 C ATOM 368 O LEU A 471 6.198 1.381 0.753 1.00 0.00 O ATOM 369 CB LEU A 471 8.506 -0.452 2.363 1.00 0.00 C ATOM 370 CG LEU A 471 8.026 0.429 3.516 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.621 0.031 3.943 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.987 0.340 4.692 1.00 0.00 C ATOM 0 H LEU A 471 9.027 -1.858 0.409 1.00 0.00 H new ATOM 0 HA LEU A 471 6.623 -0.987 1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.676 -1.458 2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.469 -0.074 2.020 1.00 0.00 H new ATOM 0 HG LEU A 471 8.000 1.463 3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.296 0.669 4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.938 0.147 3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.621 -1.009 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.629 0.974 5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.045 -0.692 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.976 0.675 4.380 1.00 0.00 H new ATOM 384 N LEU A 472 8.298 1.423 -0.052 1.00 0.00 N ATOM 385 CA LEU A 472 8.165 2.753 -0.636 1.00 0.00 C ATOM 386 C LEU A 472 6.939 2.830 -1.540 1.00 0.00 C ATOM 387 O LEU A 472 6.278 3.866 -1.623 1.00 0.00 O ATOM 388 CB LEU A 472 9.422 3.111 -1.431 1.00 0.00 C ATOM 389 CG LEU A 472 10.639 3.533 -0.607 1.00 0.00 C ATOM 390 CD1 LEU A 472 11.923 3.076 -1.280 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.649 5.041 -0.403 1.00 0.00 C ATOM 0 H LEU A 472 9.212 0.992 -0.189 1.00 0.00 H new ATOM 0 HA LEU A 472 8.041 3.469 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.701 2.250 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.175 3.920 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 472 10.575 3.055 0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.779 3.385 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.918 1.990 -1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 472 11.994 3.525 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.522 5.323 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.688 5.539 -1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.744 5.343 0.124 1.00 0.00 H new ATOM 403 N LYS A 473 6.638 1.726 -2.216 1.00 0.00 N ATOM 404 CA LYS A 473 5.489 1.666 -3.112 1.00 0.00 C ATOM 405 C LYS A 473 4.188 1.573 -2.322 1.00 0.00 C ATOM 406 O LYS A 473 3.177 2.166 -2.701 1.00 0.00 O ATOM 407 CB LYS A 473 5.613 0.465 -4.053 1.00 0.00 C ATOM 408 CG LYS A 473 6.918 0.433 -4.830 1.00 0.00 C ATOM 409 CD LYS A 473 7.101 1.689 -5.665 1.00 0.00 C ATOM 410 CE LYS A 473 6.030 1.805 -6.739 1.00 0.00 C ATOM 411 NZ LYS A 473 6.069 0.658 -7.688 1.00 0.00 N ATOM 0 H LYS A 473 7.174 0.860 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 473 5.471 2.582 -3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.524 -0.452 -3.471 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.781 0.478 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 473 7.753 0.331 -4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 473 6.934 -0.442 -5.479 1.00 0.00 H new ATOM 0 HD2 LYS A 473 7.066 2.566 -5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 473 8.086 1.677 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.048 1.854 -6.269 1.00 0.00 H new ATOM 0 HE3 LYS A 473 6.167 2.736 -7.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 5.498 0.883 -8.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.052 0.479 -7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 5.684 -0.190 -7.224 1.00 0.00 H new ATOM 425 N HIS A 474 4.219 0.827 -1.222 1.00 0.00 N ATOM 426 CA HIS A 474 3.042 0.660 -0.378 1.00 0.00 C ATOM 427 C HIS A 474 2.563 2.005 0.159 1.00 0.00 C ATOM 428 O HIS A 474 1.361 2.257 0.244 1.00 0.00 O ATOM 429 CB HIS A 474 3.352 -0.285 0.783 1.00 0.00 C ATOM 430 CG HIS A 474 2.253 -0.368 1.798 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.151 -1.184 1.649 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.091 0.268 2.982 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.358 -1.044 2.697 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.906 -0.169 3.521 1.00 0.00 N ATOM 0 H HIS A 474 5.047 0.329 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 474 2.247 0.228 -0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.546 -1.282 0.387 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.266 0.046 1.276 1.00 0.00 H new ATOM 0 HD1 HIS A 474 0.976 -1.799 0.854 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.768 0.986 3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.579 -1.558 2.853 1.00 0.00 H new ATOM 442 N GLU A 475 3.510 2.864 0.521 1.00 0.00 N ATOM 443 CA GLU A 475 3.183 4.182 1.052 1.00 0.00 C ATOM 444 C GLU A 475 2.444 5.019 0.012 1.00 0.00 C ATOM 445 O GLU A 475 1.604 5.852 0.353 1.00 0.00 O ATOM 446 CB GLU A 475 4.455 4.908 1.496 1.00 0.00 C ATOM 447 CG GLU A 475 5.223 4.180 2.586 1.00 0.00 C ATOM 448 CD GLU A 475 6.550 4.838 2.905 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.715 6.031 2.573 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.425 4.162 3.486 1.00 0.00 O ATOM 0 H GLU A 475 4.510 2.671 0.456 1.00 0.00 H new ATOM 0 HA GLU A 475 2.531 4.046 1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.106 5.043 0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.189 5.903 1.853 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.615 4.141 3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.398 3.150 2.275 1.00 0.00 H new ATOM 457 N ARG A 476 2.764 4.792 -1.258 1.00 0.00 N ATOM 458 CA ARG A 476 2.132 5.525 -2.348 1.00 0.00 C ATOM 459 C ARG A 476 0.756 4.947 -2.667 1.00 0.00 C ATOM 460 O ARG A 476 -0.170 5.678 -3.020 1.00 0.00 O ATOM 461 CB ARG A 476 3.015 5.486 -3.597 1.00 0.00 C ATOM 462 CG ARG A 476 4.357 6.175 -3.414 1.00 0.00 C ATOM 463 CD ARG A 476 4.188 7.664 -3.152 1.00 0.00 C ATOM 464 NE ARG A 476 3.418 8.321 -4.204 1.00 0.00 N ATOM 465 CZ ARG A 476 3.898 8.579 -5.415 1.00 0.00 C ATOM 466 NH1 ARG A 476 5.140 8.236 -5.726 1.00 0.00 N ATOM 467 NH2 ARG A 476 3.134 9.180 -6.319 1.00 0.00 N ATOM 0 H ARG A 476 3.457 4.106 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 476 2.008 6.560 -2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.185 4.447 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.483 5.958 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.892 5.717 -2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.967 6.028 -4.305 1.00 0.00 H new ATOM 0 HD2 ARG A 476 3.689 7.809 -2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 476 5.169 8.132 -3.075 1.00 0.00 H new ATOM 0 HE ARG A 476 2.458 8.597 -3.997 1.00 0.00 H new ATOM 0 HH11 ARG A 476 5.729 7.773 -5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 476 5.506 8.435 -6.657 1.00 0.00 H new ATOM 0 HH21 ARG A 476 2.177 9.444 -6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 476 3.504 9.378 -7.249 1.00 0.00 H new ATOM 481 N LEU A 477 0.630 3.630 -2.540 1.00 0.00 N ATOM 482 CA LEU A 477 -0.632 2.953 -2.815 1.00 0.00 C ATOM 483 C LEU A 477 -1.761 3.542 -1.976 1.00 0.00 C ATOM 484 O LEU A 477 -2.907 3.617 -2.421 1.00 0.00 O ATOM 485 CB LEU A 477 -0.502 1.455 -2.535 1.00 0.00 C ATOM 486 CG LEU A 477 0.274 0.643 -3.572 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.364 -0.816 -3.151 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.378 0.765 -4.942 1.00 0.00 C ATOM 0 H LEU A 477 1.386 3.011 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.872 3.100 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.018 1.327 -1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.504 1.034 -2.449 1.00 0.00 H new ATOM 0 HG LEU A 477 1.285 1.044 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.920 -1.378 -3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.877 -0.887 -2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.640 -1.230 -3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.188 0.181 -5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.401 0.391 -4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.389 1.811 -5.248 1.00 0.00 H new ATOM 500 N HIS A 478 -1.429 3.963 -0.759 1.00 0.00 N ATOM 501 CA HIS A 478 -2.415 4.549 0.143 1.00 0.00 C ATOM 502 C HIS A 478 -3.070 5.772 -0.490 1.00 0.00 C ATOM 503 O HIS A 478 -2.469 6.844 -0.562 1.00 0.00 O ATOM 504 CB HIS A 478 -1.758 4.936 1.468 1.00 0.00 C ATOM 505 CG HIS A 478 -1.653 3.801 2.439 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.743 3.273 3.100 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.580 3.091 2.860 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.344 2.289 3.885 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.036 2.158 3.758 1.00 0.00 N ATOM 0 H HIS A 478 -0.486 3.909 -0.375 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.187 3.803 0.333 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.760 5.326 1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.330 5.743 1.926 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.444 3.232 2.548 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.980 1.693 4.523 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.458 1.475 4.248 1.00 0.00 H new