USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 120:sc= 0.545 USER MOD Set 1.2: A 461 CYS SG : rot -66:sc= 0.667 USER MOD Set 1.3: A 474 HIS : no HD1:sc= -0.56 K(o=0.57,f=-3.5) USER MOD Set 1.4: A 478 HIS : no HD1:sc= -0.0783 K(o=0.57,f=-1.2) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.0634 K(o=-0.063,f=-1.4) USER MOD Single : A 459 LYS NZ :NH3+ -154:sc= -0.135 (180deg=-0.74) USER MOD Single : A 463 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 464 SER OG : rot 180:sc= 0 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 470 CYS SG : rot 180:sc= -0.0308 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.349 4.191 5.529 1.00 0.00 N ATOM 144 CA TYR A 456 11.098 3.733 4.938 1.00 0.00 C ATOM 145 C TYR A 456 10.210 3.070 5.986 1.00 0.00 C ATOM 146 O TYR A 456 10.581 2.059 6.580 1.00 0.00 O ATOM 147 CB TYR A 456 11.377 2.753 3.797 1.00 0.00 C ATOM 148 CG TYR A 456 12.426 3.241 2.823 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.421 4.553 2.366 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.421 2.390 2.359 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.377 5.003 1.476 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.381 2.831 1.469 1.00 0.00 C ATOM 153 CZ TYR A 456 14.355 4.139 1.031 1.00 0.00 C ATOM 154 OH TYR A 456 15.309 4.582 0.144 1.00 0.00 O ATOM 0 HA TYR A 456 10.574 4.603 4.542 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.699 1.800 4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.450 2.565 3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.657 5.233 2.712 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.444 1.366 2.700 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.358 6.026 1.131 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.147 2.156 1.118 1.00 0.00 H new ATOM 0 HH TYR A 456 15.924 3.849 -0.068 1.00 0.00 H new ATOM 164 N ASN A 457 9.035 3.649 6.208 1.00 0.00 N ATOM 165 CA ASN A 457 8.092 3.116 7.185 1.00 0.00 C ATOM 166 C ASN A 457 6.728 3.784 7.046 1.00 0.00 C ATOM 167 O ASN A 457 6.597 4.996 7.218 1.00 0.00 O ATOM 168 CB ASN A 457 8.628 3.316 8.604 1.00 0.00 C ATOM 169 CG ASN A 457 7.935 2.424 9.616 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.713 2.463 9.759 1.00 0.00 O ATOM 171 ND2 ASN A 457 8.715 1.614 10.323 1.00 0.00 N ATOM 0 H ASN A 457 8.713 4.487 5.725 1.00 0.00 H new ATOM 0 HA ASN A 457 7.975 2.049 6.995 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.699 3.112 8.617 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.499 4.359 8.894 1.00 0.00 H new ATOM 0 HD21 ASN A 457 8.305 0.990 11.018 1.00 0.00 H new ATOM 0 HD22 ASN A 457 9.724 1.616 10.170 1.00 0.00 H new ATOM 178 N CYS A 458 5.713 2.985 6.734 1.00 0.00 N ATOM 179 CA CYS A 458 4.358 3.497 6.572 1.00 0.00 C ATOM 180 C CYS A 458 3.765 3.905 7.918 1.00 0.00 C ATOM 181 O CYS A 458 3.364 3.057 8.715 1.00 0.00 O ATOM 182 CB CYS A 458 3.468 2.444 5.909 1.00 0.00 C ATOM 183 SG CYS A 458 1.962 3.121 5.138 1.00 0.00 S ATOM 0 H CYS A 458 5.804 1.980 6.588 1.00 0.00 H new ATOM 0 HA CYS A 458 4.404 4.379 5.933 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.048 1.920 5.149 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.180 1.705 6.656 1.00 0.00 H new ATOM 0 HG CYS A 458 1.966 2.850 3.867 1.00 0.00 H new ATOM 188 N LYS A 459 3.715 5.210 8.165 1.00 0.00 N ATOM 189 CA LYS A 459 3.171 5.732 9.413 1.00 0.00 C ATOM 190 C LYS A 459 1.647 5.794 9.358 1.00 0.00 C ATOM 191 O LYS A 459 0.979 5.742 10.390 1.00 0.00 O ATOM 192 CB LYS A 459 3.738 7.125 9.697 1.00 0.00 C ATOM 193 CG LYS A 459 5.246 7.141 9.882 1.00 0.00 C ATOM 194 CD LYS A 459 5.633 6.877 11.327 1.00 0.00 C ATOM 195 CE LYS A 459 5.735 8.170 12.122 1.00 0.00 C ATOM 196 NZ LYS A 459 6.797 9.067 11.587 1.00 0.00 N ATOM 0 H LYS A 459 4.045 5.925 7.517 1.00 0.00 H new ATOM 0 HA LYS A 459 3.461 5.057 10.218 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.474 7.790 8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 459 3.266 7.524 10.595 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.700 6.387 9.239 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.642 8.107 9.569 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.894 6.222 11.789 1.00 0.00 H new ATOM 0 HD3 LYS A 459 6.588 6.353 11.359 1.00 0.00 H new ATOM 0 HE2 LYS A 459 4.776 8.688 12.098 1.00 0.00 H new ATOM 0 HE3 LYS A 459 5.947 7.939 13.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 7.144 9.687 12.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 7.584 8.494 11.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.406 9.648 10.818 1.00 0.00 H new ATOM 210 N GLU A 460 1.107 5.904 8.149 1.00 0.00 N ATOM 211 CA GLU A 460 -0.338 5.971 7.962 1.00 0.00 C ATOM 212 C GLU A 460 -1.029 4.787 8.632 1.00 0.00 C ATOM 213 O GLU A 460 -1.700 4.942 9.654 1.00 0.00 O ATOM 214 CB GLU A 460 -0.681 6.000 6.471 1.00 0.00 C ATOM 215 CG GLU A 460 -0.332 7.312 5.791 1.00 0.00 C ATOM 216 CD GLU A 460 -1.041 7.488 4.462 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.267 7.725 4.472 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.371 7.388 3.414 1.00 0.00 O ATOM 0 H GLU A 460 1.647 5.949 7.285 1.00 0.00 H new ATOM 0 HA GLU A 460 -0.697 6.889 8.427 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.153 5.189 5.970 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.747 5.810 6.348 1.00 0.00 H new ATOM 0 HG2 GLU A 460 -0.594 8.139 6.450 1.00 0.00 H new ATOM 0 HG3 GLU A 460 0.745 7.359 5.633 1.00 0.00 H new ATOM 225 N CYS A 461 -0.862 3.605 8.050 1.00 0.00 N ATOM 226 CA CYS A 461 -1.469 2.394 8.588 1.00 0.00 C ATOM 227 C CYS A 461 -0.602 1.795 9.691 1.00 0.00 C ATOM 228 O CYS A 461 -1.095 1.078 10.562 1.00 0.00 O ATOM 229 CB CYS A 461 -1.679 1.366 7.474 1.00 0.00 C ATOM 230 SG CYS A 461 -0.139 0.618 6.852 1.00 0.00 S ATOM 0 H CYS A 461 -0.310 3.460 7.204 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.436 2.660 9.015 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.331 0.575 7.843 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.198 1.846 6.644 1.00 0.00 H new ATOM 0 HG CYS A 461 0.574 1.526 6.254 1.00 0.00 H new ATOM 235 N GLY A 462 0.692 2.095 9.648 1.00 0.00 N ATOM 236 CA GLY A 462 1.607 1.578 10.650 1.00 0.00 C ATOM 237 C GLY A 462 2.011 0.142 10.380 1.00 0.00 C ATOM 238 O GLY A 462 1.773 -0.743 11.202 1.00 0.00 O ATOM 0 H GLY A 462 1.124 2.686 8.938 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.499 2.204 10.680 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.139 1.642 11.632 1.00 0.00 H new ATOM 242 N LYS A 463 2.624 -0.091 9.225 1.00 0.00 N ATOM 243 CA LYS A 463 3.062 -1.430 8.847 1.00 0.00 C ATOM 244 C LYS A 463 4.427 -1.384 8.168 1.00 0.00 C ATOM 245 O LYS A 463 4.590 -0.755 7.123 1.00 0.00 O ATOM 246 CB LYS A 463 2.038 -2.080 7.914 1.00 0.00 C ATOM 247 CG LYS A 463 0.742 -2.464 8.607 1.00 0.00 C ATOM 248 CD LYS A 463 -0.182 -3.230 7.675 1.00 0.00 C ATOM 249 CE LYS A 463 -1.335 -3.868 8.434 1.00 0.00 C ATOM 250 NZ LYS A 463 -2.239 -4.632 7.530 1.00 0.00 N ATOM 0 H LYS A 463 2.829 0.630 8.534 1.00 0.00 H new ATOM 0 HA LYS A 463 3.147 -2.027 9.755 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.814 -1.392 7.098 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.480 -2.971 7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.963 -3.073 9.483 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.238 -1.565 8.963 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.575 -2.555 6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.384 -4.002 7.154 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -0.940 -4.535 9.201 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -1.905 -3.093 8.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -3.012 -5.051 8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -2.636 -3.991 6.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.701 -5.388 7.059 1.00 0.00 H new ATOM 264 N SER A 464 5.404 -2.056 8.769 1.00 0.00 N ATOM 265 CA SER A 464 6.756 -2.090 8.223 1.00 0.00 C ATOM 266 C SER A 464 6.968 -3.339 7.373 1.00 0.00 C ATOM 267 O SER A 464 6.987 -4.458 7.887 1.00 0.00 O ATOM 268 CB SER A 464 7.786 -2.047 9.353 1.00 0.00 C ATOM 269 OG SER A 464 9.090 -2.311 8.864 1.00 0.00 O ATOM 0 H SER A 464 5.285 -2.584 9.634 1.00 0.00 H new ATOM 0 HA SER A 464 6.887 -1.214 7.588 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.765 -1.068 9.832 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.525 -2.780 10.116 1.00 0.00 H new ATOM 0 HG SER A 464 9.730 -2.276 9.605 1.00 0.00 H new ATOM 275 N PHE A 465 7.126 -3.140 6.068 1.00 0.00 N ATOM 276 CA PHE A 465 7.336 -4.249 5.146 1.00 0.00 C ATOM 277 C PHE A 465 8.765 -4.773 5.241 1.00 0.00 C ATOM 278 O PHE A 465 9.666 -4.072 5.703 1.00 0.00 O ATOM 279 CB PHE A 465 7.036 -3.810 3.711 1.00 0.00 C ATOM 280 CG PHE A 465 5.568 -3.716 3.407 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.758 -2.835 4.106 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.998 -4.507 2.423 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.406 -2.747 3.829 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.647 -4.422 2.141 1.00 0.00 C ATOM 285 CZ PHE A 465 2.851 -3.541 2.845 1.00 0.00 C ATOM 0 H PHE A 465 7.112 -2.221 5.626 1.00 0.00 H new ATOM 0 HA PHE A 465 6.654 -5.053 5.423 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.499 -2.839 3.532 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.498 -4.515 3.020 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.187 -2.210 4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.616 -5.198 1.869 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.785 -2.058 4.382 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.215 -5.044 1.371 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.796 -3.473 2.626 1.00 0.00 H new ATOM 295 N SER A 466 8.966 -6.011 4.800 1.00 0.00 N ATOM 296 CA SER A 466 10.285 -6.632 4.840 1.00 0.00 C ATOM 297 C SER A 466 11.151 -6.141 3.684 1.00 0.00 C ATOM 298 O SER A 466 12.367 -6.004 3.820 1.00 0.00 O ATOM 299 CB SER A 466 10.156 -8.156 4.784 1.00 0.00 C ATOM 300 OG SER A 466 11.426 -8.779 4.877 1.00 0.00 O ATOM 0 H SER A 466 8.232 -6.603 4.411 1.00 0.00 H new ATOM 0 HA SER A 466 10.765 -6.349 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 466 9.518 -8.500 5.598 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.671 -8.449 3.853 1.00 0.00 H new ATOM 0 HG SER A 466 11.316 -9.752 4.840 1.00 0.00 H new ATOM 306 N ARG A 467 10.516 -5.879 2.546 1.00 0.00 N ATOM 307 CA ARG A 467 11.227 -5.404 1.366 1.00 0.00 C ATOM 308 C ARG A 467 11.140 -3.885 1.253 1.00 0.00 C ATOM 309 O ARG A 467 10.074 -3.332 0.983 1.00 0.00 O ATOM 310 CB ARG A 467 10.655 -6.053 0.104 1.00 0.00 C ATOM 311 CG ARG A 467 10.808 -7.565 0.075 1.00 0.00 C ATOM 312 CD ARG A 467 12.173 -7.977 -0.452 1.00 0.00 C ATOM 313 NE ARG A 467 12.465 -9.382 -0.178 1.00 0.00 N ATOM 314 CZ ARG A 467 11.978 -10.387 -0.897 1.00 0.00 C ATOM 315 NH1 ARG A 467 11.181 -10.144 -1.928 1.00 0.00 N ATOM 316 NH2 ARG A 467 12.289 -11.639 -0.585 1.00 0.00 N ATOM 0 H ARG A 467 9.510 -5.988 2.417 1.00 0.00 H new ATOM 0 HA ARG A 467 12.275 -5.684 1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.597 -5.802 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.151 -5.629 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.669 -7.965 1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.029 -7.999 -0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.215 -7.801 -1.527 1.00 0.00 H new ATOM 0 HD3 ARG A 467 12.941 -7.352 0.003 1.00 0.00 H new ATOM 0 HE ARG A 467 13.076 -9.603 0.608 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.940 -9.183 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 467 10.809 -10.918 -2.478 1.00 0.00 H new ATOM 0 HH21 ARG A 467 12.902 -11.830 0.207 1.00 0.00 H new ATOM 0 HH22 ARG A 467 11.915 -12.410 -1.138 1.00 0.00 H new ATOM 330 N ALA A 468 12.269 -3.215 1.462 1.00 0.00 N ATOM 331 CA ALA A 468 12.321 -1.761 1.383 1.00 0.00 C ATOM 332 C ALA A 468 11.757 -1.263 0.056 1.00 0.00 C ATOM 333 O ALA A 468 10.844 -0.438 0.012 1.00 0.00 O ATOM 334 CB ALA A 468 13.750 -1.273 1.567 1.00 0.00 C ATOM 0 H ALA A 468 13.160 -3.657 1.687 1.00 0.00 H new ATOM 0 HA ALA A 468 11.704 -1.356 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.774 -0.185 1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.120 -1.590 2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.382 -1.694 0.785 1.00 0.00 H new ATOM 340 N PRO A 469 12.311 -1.775 -1.053 1.00 0.00 N ATOM 341 CA PRO A 469 11.879 -1.396 -2.401 1.00 0.00 C ATOM 342 C PRO A 469 10.363 -1.439 -2.558 1.00 0.00 C ATOM 343 O PRO A 469 9.775 -0.593 -3.231 1.00 0.00 O ATOM 344 CB PRO A 469 12.539 -2.450 -3.294 1.00 0.00 C ATOM 345 CG PRO A 469 13.732 -2.904 -2.527 1.00 0.00 C ATOM 346 CD PRO A 469 13.403 -2.763 -1.076 1.00 0.00 C ATOM 0 HA PRO A 469 12.161 -0.372 -2.646 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.860 -3.278 -3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.825 -2.029 -4.258 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.974 -3.939 -2.768 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.606 -2.305 -2.784 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.091 -3.713 -0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.264 -2.420 -0.503 1.00 0.00 H new ATOM 354 N CYS A 470 9.736 -2.429 -1.931 1.00 0.00 N ATOM 355 CA CYS A 470 8.287 -2.582 -2.001 1.00 0.00 C ATOM 356 C CYS A 470 7.592 -1.611 -1.053 1.00 0.00 C ATOM 357 O CYS A 470 6.556 -1.034 -1.388 1.00 0.00 O ATOM 358 CB CYS A 470 7.889 -4.019 -1.662 1.00 0.00 C ATOM 359 SG CYS A 470 8.687 -5.270 -2.695 1.00 0.00 S ATOM 0 H CYS A 470 10.208 -3.137 -1.369 1.00 0.00 H new ATOM 0 HA CYS A 470 7.970 -2.356 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.133 -4.216 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.808 -4.118 -1.760 1.00 0.00 H new ATOM 0 HG CYS A 470 8.289 -6.452 -2.330 1.00 0.00 H new ATOM 365 N LEU A 471 8.166 -1.437 0.132 1.00 0.00 N ATOM 366 CA LEU A 471 7.600 -0.536 1.131 1.00 0.00 C ATOM 367 C LEU A 471 7.354 0.848 0.540 1.00 0.00 C ATOM 368 O LEU A 471 6.269 1.413 0.684 1.00 0.00 O ATOM 369 CB LEU A 471 8.534 -0.430 2.338 1.00 0.00 C ATOM 370 CG LEU A 471 8.055 0.466 3.480 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.649 0.078 3.910 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.015 0.387 4.658 1.00 0.00 C ATOM 0 H LEU A 471 9.022 -1.907 0.425 1.00 0.00 H new ATOM 0 HA LEU A 471 6.644 -0.947 1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.699 -1.432 2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.500 -0.060 1.993 1.00 0.00 H new ATOM 0 HG LEU A 471 8.032 1.496 3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.325 0.727 4.724 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.967 0.187 3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.645 -0.958 4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.658 1.031 5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.070 -0.642 5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.006 0.715 4.343 1.00 0.00 H new ATOM 384 N LEU A 472 8.367 1.389 -0.128 1.00 0.00 N ATOM 385 CA LEU A 472 8.261 2.707 -0.744 1.00 0.00 C ATOM 386 C LEU A 472 7.025 2.794 -1.633 1.00 0.00 C ATOM 387 O LEU A 472 6.410 3.853 -1.758 1.00 0.00 O ATOM 388 CB LEU A 472 9.516 3.010 -1.565 1.00 0.00 C ATOM 389 CG LEU A 472 10.773 3.358 -0.766 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.008 2.771 -1.431 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.910 4.867 -0.619 1.00 0.00 C ATOM 0 H LEU A 472 9.271 0.935 -0.257 1.00 0.00 H new ATOM 0 HA LEU A 472 8.167 3.447 0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.735 2.144 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.295 3.840 -2.236 1.00 0.00 H new ATOM 0 HG LEU A 472 10.680 2.923 0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.892 3.029 -0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.912 1.687 -1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.106 3.176 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.810 5.097 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.980 5.324 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.038 5.262 -0.097 1.00 0.00 H new ATOM 403 N LYS A 473 6.664 1.673 -2.248 1.00 0.00 N ATOM 404 CA LYS A 473 5.499 1.620 -3.123 1.00 0.00 C ATOM 405 C LYS A 473 4.212 1.527 -2.311 1.00 0.00 C ATOM 406 O LYS A 473 3.179 2.072 -2.701 1.00 0.00 O ATOM 407 CB LYS A 473 5.603 0.425 -4.073 1.00 0.00 C ATOM 408 CG LYS A 473 6.940 0.330 -4.788 1.00 0.00 C ATOM 409 CD LYS A 473 7.132 1.477 -5.765 1.00 0.00 C ATOM 410 CE LYS A 473 6.342 1.257 -7.046 1.00 0.00 C ATOM 411 NZ LYS A 473 7.098 0.433 -8.030 1.00 0.00 N ATOM 0 H LYS A 473 7.162 0.788 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 473 5.473 2.540 -3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.436 -0.493 -3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.808 0.491 -4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 473 7.747 0.336 -4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.002 -0.618 -5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.817 2.410 -5.298 1.00 0.00 H new ATOM 0 HD3 LYS A 473 8.191 1.580 -6.003 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.398 0.766 -6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 473 6.097 2.221 -7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 6.526 0.306 -8.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.987 0.913 -8.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 7.310 -0.497 -7.614 1.00 0.00 H new ATOM 425 N HIS A 474 4.282 0.835 -1.178 1.00 0.00 N ATOM 426 CA HIS A 474 3.121 0.673 -0.309 1.00 0.00 C ATOM 427 C HIS A 474 2.622 2.026 0.190 1.00 0.00 C ATOM 428 O HIS A 474 1.418 2.251 0.301 1.00 0.00 O ATOM 429 CB HIS A 474 3.469 -0.224 0.880 1.00 0.00 C ATOM 430 CG HIS A 474 2.377 -0.316 1.900 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.251 -1.094 1.730 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.244 0.276 3.110 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.472 -0.975 2.790 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.052 -0.150 3.643 1.00 0.00 N ATOM 0 H HIS A 474 5.129 0.378 -0.840 1.00 0.00 H new ATOM 0 HA HIS A 474 2.327 0.204 -0.890 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.699 -1.225 0.515 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.372 0.156 1.359 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.945 0.957 3.571 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.478 -1.468 2.935 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.676 0.126 4.550 1.00 0.00 H new ATOM 442 N GLU A 475 3.557 2.923 0.489 1.00 0.00 N ATOM 443 CA GLU A 475 3.211 4.253 0.977 1.00 0.00 C ATOM 444 C GLU A 475 2.468 5.048 -0.093 1.00 0.00 C ATOM 445 O GLU A 475 1.677 5.939 0.218 1.00 0.00 O ATOM 446 CB GLU A 475 4.471 5.007 1.406 1.00 0.00 C ATOM 447 CG GLU A 475 5.236 4.325 2.528 1.00 0.00 C ATOM 448 CD GLU A 475 6.573 4.983 2.806 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.938 5.921 2.066 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.256 4.560 3.762 1.00 0.00 O ATOM 0 H GLU A 475 4.559 2.753 0.402 1.00 0.00 H new ATOM 0 HA GLU A 475 2.555 4.137 1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.129 5.118 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.192 6.011 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.632 4.340 3.435 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.397 3.279 2.269 1.00 0.00 H new ATOM 457 N ARG A 476 2.730 4.721 -1.354 1.00 0.00 N ATOM 458 CA ARG A 476 2.089 5.405 -2.470 1.00 0.00 C ATOM 459 C ARG A 476 0.697 4.836 -2.730 1.00 0.00 C ATOM 460 O ARG A 476 -0.214 5.557 -3.139 1.00 0.00 O ATOM 461 CB ARG A 476 2.945 5.282 -3.732 1.00 0.00 C ATOM 462 CG ARG A 476 4.319 5.918 -3.599 1.00 0.00 C ATOM 463 CD ARG A 476 4.281 7.402 -3.929 1.00 0.00 C ATOM 464 NE ARG A 476 5.470 8.101 -3.451 1.00 0.00 N ATOM 465 CZ ARG A 476 5.619 9.420 -3.502 1.00 0.00 C ATOM 466 NH1 ARG A 476 4.657 10.179 -4.008 1.00 0.00 N ATOM 467 NH2 ARG A 476 6.731 9.982 -3.046 1.00 0.00 N ATOM 0 H ARG A 476 3.382 3.986 -1.628 1.00 0.00 H new ATOM 0 HA ARG A 476 1.989 6.458 -2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.064 4.227 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.418 5.746 -4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.688 5.780 -2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.020 5.414 -4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.194 7.531 -5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 476 3.393 7.850 -3.482 1.00 0.00 H new ATOM 0 HE ARG A 476 6.229 7.546 -3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 476 3.801 9.750 -4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 476 4.773 11.192 -4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 476 7.473 9.401 -2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 476 6.844 10.995 -3.086 1.00 0.00 H new ATOM 481 N LEU A 477 0.540 3.539 -2.490 1.00 0.00 N ATOM 482 CA LEU A 477 -0.740 2.872 -2.699 1.00 0.00 C ATOM 483 C LEU A 477 -1.838 3.530 -1.869 1.00 0.00 C ATOM 484 O LEU A 477 -3.003 3.553 -2.269 1.00 0.00 O ATOM 485 CB LEU A 477 -0.631 1.390 -2.336 1.00 0.00 C ATOM 486 CG LEU A 477 0.232 0.534 -3.263 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.384 -0.872 -2.705 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.367 0.492 -4.662 1.00 0.00 C ATOM 0 H LEU A 477 1.283 2.928 -2.151 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.001 2.963 -3.753 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.230 1.313 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.635 0.967 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 477 1.222 0.987 -3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 477 1.001 -1.466 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.858 -0.825 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.599 -1.334 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.261 -0.122 -5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.369 0.064 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.422 1.503 -5.065 1.00 0.00 H new ATOM 500 N HIS A 478 -1.459 4.066 -0.714 1.00 0.00 N ATOM 501 CA HIS A 478 -2.412 4.728 0.171 1.00 0.00 C ATOM 502 C HIS A 478 -2.964 5.995 -0.476 1.00 0.00 C ATOM 503 O HIS A 478 -2.620 6.325 -1.610 1.00 0.00 O ATOM 504 CB HIS A 478 -1.748 5.071 1.505 1.00 0.00 C ATOM 505 CG HIS A 478 -1.670 3.912 2.451 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.727 3.514 3.242 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.654 3.062 2.728 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.364 2.471 3.966 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.111 2.176 3.673 1.00 0.00 N ATOM 0 H HIS A 478 -0.499 4.055 -0.368 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.240 4.042 0.351 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.741 5.443 1.315 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.302 5.880 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.332 3.077 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.986 1.948 4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.570 1.414 4.082 1.00 0.00 H new