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 100:sc= 0.543 USER MOD Set 1.2: A 461 CYS SG : rot -60:sc= 0.788 USER MOD Set 1.3: A 463 LYS NZ :NH3+ -139:sc= 0.47 (180deg=-0.151) USER MOD Set 1.4: A 474 HIS : no HE2:sc= -0.555 K(o=1.4,f=0.56) USER MOD Set 1.5: A 478 HIS : no HD1:sc= 0.183 K(o=1.4,f=-0.37) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -0.42 K(o=-0.42,f=-2) USER MOD Single : A 459 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 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.309 4.108 5.503 1.00 0.00 N ATOM 144 CA TYR A 456 11.058 3.590 4.963 1.00 0.00 C ATOM 145 C TYR A 456 10.172 3.037 6.075 1.00 0.00 C ATOM 146 O TYR A 456 10.590 2.173 6.845 1.00 0.00 O ATOM 147 CB TYR A 456 11.337 2.499 3.928 1.00 0.00 C ATOM 148 CG TYR A 456 12.426 2.862 2.944 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.472 4.124 2.363 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.409 1.945 2.594 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.464 4.461 1.463 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.406 2.273 1.696 1.00 0.00 C ATOM 153 CZ TYR A 456 14.429 3.532 1.133 1.00 0.00 C ATOM 154 OH TYR A 456 15.419 3.863 0.237 1.00 0.00 O ATOM 0 HA TYR A 456 10.532 4.414 4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.618 1.582 4.446 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.419 2.287 3.379 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.719 4.854 2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.393 0.958 3.032 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.484 5.446 1.020 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.163 1.548 1.436 1.00 0.00 H new ATOM 0 HH TYR A 456 16.019 3.098 0.115 1.00 0.00 H new ATOM 164 N ASN A 457 8.945 3.541 6.152 1.00 0.00 N ATOM 165 CA ASN A 457 7.999 3.098 7.169 1.00 0.00 C ATOM 166 C ASN A 457 6.645 3.777 6.985 1.00 0.00 C ATOM 167 O ASN A 457 6.546 5.005 6.998 1.00 0.00 O ATOM 168 CB ASN A 457 8.545 3.396 8.567 1.00 0.00 C ATOM 169 CG ASN A 457 9.217 4.752 8.649 1.00 0.00 C ATOM 170 OD1 ASN A 457 10.391 4.897 8.307 1.00 0.00 O ATOM 171 ND2 ASN A 457 8.475 5.755 9.104 1.00 0.00 N ATOM 0 H ASN A 457 8.582 4.257 5.522 1.00 0.00 H new ATOM 0 HA ASN A 457 7.864 2.022 7.060 1.00 0.00 H new ATOM 0 HB2 ASN A 457 7.730 3.354 9.289 1.00 0.00 H new ATOM 0 HB3 ASN A 457 9.260 2.622 8.847 1.00 0.00 H new ATOM 0 HD21 ASN A 457 8.874 6.691 9.181 1.00 0.00 H new ATOM 0 HD22 ASN A 457 7.506 5.590 9.376 1.00 0.00 H new ATOM 178 N CYS A 458 5.603 2.970 6.813 1.00 0.00 N ATOM 179 CA CYS A 458 4.254 3.491 6.626 1.00 0.00 C ATOM 180 C CYS A 458 3.613 3.834 7.968 1.00 0.00 C ATOM 181 O CYS A 458 3.556 3.001 8.873 1.00 0.00 O ATOM 182 CB CYS A 458 3.390 2.472 5.881 1.00 0.00 C ATOM 183 SG CYS A 458 1.883 3.176 5.139 1.00 0.00 S ATOM 0 H CYS A 458 5.667 1.952 6.799 1.00 0.00 H new ATOM 0 HA CYS A 458 4.322 4.402 6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 458 3.988 2.011 5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.105 1.679 6.572 1.00 0.00 H new ATOM 0 HG CYS A 458 2.079 3.382 3.871 1.00 0.00 H new ATOM 188 N LYS A 459 3.130 5.066 8.089 1.00 0.00 N ATOM 189 CA LYS A 459 2.491 5.521 9.318 1.00 0.00 C ATOM 190 C LYS A 459 0.977 5.595 9.148 1.00 0.00 C ATOM 191 O LYS A 459 0.229 5.464 10.116 1.00 0.00 O ATOM 192 CB LYS A 459 3.037 6.892 9.724 1.00 0.00 C ATOM 193 CG LYS A 459 4.427 6.837 10.333 1.00 0.00 C ATOM 194 CD LYS A 459 4.789 8.145 11.016 1.00 0.00 C ATOM 195 CE LYS A 459 6.098 8.030 11.782 1.00 0.00 C ATOM 196 NZ LYS A 459 6.173 9.011 12.901 1.00 0.00 N ATOM 0 H LYS A 459 3.169 5.768 7.350 1.00 0.00 H new ATOM 0 HA LYS A 459 2.716 4.800 10.104 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.059 7.539 8.847 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.354 7.348 10.440 1.00 0.00 H new ATOM 0 HG2 LYS A 459 4.477 6.022 11.056 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.158 6.618 9.555 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.871 8.936 10.270 1.00 0.00 H new ATOM 0 HD3 LYS A 459 3.990 8.433 11.700 1.00 0.00 H new ATOM 0 HE2 LYS A 459 6.200 7.019 12.177 1.00 0.00 H new ATOM 0 HE3 LYS A 459 6.933 8.192 11.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 7.080 8.901 13.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.101 9.977 12.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 5.391 8.841 13.565 1.00 0.00 H new ATOM 210 N GLU A 460 0.534 5.804 7.913 1.00 0.00 N ATOM 211 CA GLU A 460 -0.892 5.894 7.618 1.00 0.00 C ATOM 212 C GLU A 460 -1.639 4.684 8.171 1.00 0.00 C ATOM 213 O GLU A 460 -2.707 4.819 8.769 1.00 0.00 O ATOM 214 CB GLU A 460 -1.117 6.001 6.108 1.00 0.00 C ATOM 215 CG GLU A 460 -0.704 7.341 5.525 1.00 0.00 C ATOM 216 CD GLU A 460 0.786 7.426 5.256 1.00 0.00 C ATOM 217 OE1 GLU A 460 1.208 7.063 4.138 1.00 0.00 O ATOM 218 OE2 GLU A 460 1.530 7.854 6.163 1.00 0.00 O ATOM 0 H GLU A 460 1.141 5.914 7.101 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.281 6.791 8.100 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.558 5.209 5.609 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.172 5.830 5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 460 -1.247 7.512 4.596 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.991 8.136 6.213 1.00 0.00 H new ATOM 225 N CYS A 461 -1.070 3.500 7.966 1.00 0.00 N ATOM 226 CA CYS A 461 -1.681 2.265 8.442 1.00 0.00 C ATOM 227 C CYS A 461 -0.802 1.592 9.492 1.00 0.00 C ATOM 228 O CYS A 461 -1.287 0.831 10.328 1.00 0.00 O ATOM 229 CB CYS A 461 -1.922 1.307 7.273 1.00 0.00 C ATOM 230 SG CYS A 461 -0.398 0.636 6.536 1.00 0.00 S ATOM 0 H CYS A 461 -0.186 3.370 7.473 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.637 2.516 8.901 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.541 0.479 7.618 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.488 1.828 6.501 1.00 0.00 H new ATOM 0 HG CYS A 461 0.328 1.612 6.076 1.00 0.00 H new ATOM 235 N GLY A 462 0.496 1.880 9.441 1.00 0.00 N ATOM 236 CA GLY A 462 1.422 1.295 10.393 1.00 0.00 C ATOM 237 C GLY A 462 1.890 -0.084 9.974 1.00 0.00 C ATOM 238 O GLY A 462 1.543 -1.084 10.603 1.00 0.00 O ATOM 0 H GLY A 462 0.922 2.507 8.758 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.286 1.950 10.504 1.00 0.00 H new ATOM 0 HA3 GLY A 462 0.942 1.231 11.370 1.00 0.00 H new ATOM 242 N LYS A 463 2.680 -0.141 8.907 1.00 0.00 N ATOM 243 CA LYS A 463 3.197 -1.407 8.403 1.00 0.00 C ATOM 244 C LYS A 463 4.650 -1.265 7.962 1.00 0.00 C ATOM 245 O LYS A 463 4.983 -0.390 7.163 1.00 0.00 O ATOM 246 CB LYS A 463 2.343 -1.901 7.233 1.00 0.00 C ATOM 247 CG LYS A 463 1.052 -2.575 7.663 1.00 0.00 C ATOM 248 CD LYS A 463 0.525 -3.509 6.587 1.00 0.00 C ATOM 249 CE LYS A 463 -0.376 -2.775 5.605 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.694 -2.436 6.209 1.00 0.00 N ATOM 0 H LYS A 463 2.976 0.677 8.374 1.00 0.00 H new ATOM 0 HA LYS A 463 3.151 -2.137 9.211 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.104 -1.056 6.587 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.928 -2.602 6.638 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.222 -3.136 8.582 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.302 -1.817 7.887 1.00 0.00 H new ATOM 0 HD2 LYS A 463 1.362 -3.957 6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 463 -0.029 -4.325 7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 463 0.117 -1.861 5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -0.530 -3.394 4.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.448 -2.602 5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.857 -3.033 7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.699 -1.435 6.492 1.00 0.00 H new ATOM 264 N SER A 464 5.511 -2.132 8.485 1.00 0.00 N ATOM 265 CA SER A 464 6.929 -2.102 8.147 1.00 0.00 C ATOM 266 C SER A 464 7.391 -3.457 7.619 1.00 0.00 C ATOM 267 O SER A 464 7.793 -4.330 8.388 1.00 0.00 O ATOM 268 CB SER A 464 7.759 -1.708 9.370 1.00 0.00 C ATOM 269 OG SER A 464 7.158 -2.174 10.566 1.00 0.00 O ATOM 0 H SER A 464 5.251 -2.865 9.145 1.00 0.00 H new ATOM 0 HA SER A 464 7.074 -1.358 7.364 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.764 -2.120 9.280 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.862 -0.624 9.410 1.00 0.00 H new ATOM 0 HG SER A 464 7.709 -1.911 11.333 1.00 0.00 H new ATOM 275 N PHE A 465 7.330 -3.624 6.303 1.00 0.00 N ATOM 276 CA PHE A 465 7.741 -4.873 5.671 1.00 0.00 C ATOM 277 C PHE A 465 9.251 -5.063 5.774 1.00 0.00 C ATOM 278 O PHE A 465 9.949 -4.255 6.386 1.00 0.00 O ATOM 279 CB PHE A 465 7.312 -4.891 4.202 1.00 0.00 C ATOM 280 CG PHE A 465 5.892 -4.452 3.987 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.840 -5.320 4.229 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.609 -3.170 3.542 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.532 -4.919 4.032 1.00 0.00 C ATOM 284 CE2 PHE A 465 4.303 -2.763 3.344 1.00 0.00 C ATOM 285 CZ PHE A 465 3.263 -3.639 3.588 1.00 0.00 C ATOM 0 H PHE A 465 7.000 -2.911 5.653 1.00 0.00 H new ATOM 0 HA PHE A 465 7.253 -5.695 6.195 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.975 -4.242 3.630 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.436 -5.900 3.808 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.044 -6.322 4.576 1.00 0.00 H new ATOM 0 HD2 PHE A 465 6.418 -2.481 3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.721 -5.606 4.225 1.00 0.00 H new ATOM 0 HE2 PHE A 465 4.096 -1.761 2.999 1.00 0.00 H new ATOM 0 HZ PHE A 465 2.242 -3.324 3.432 1.00 0.00 H new ATOM 295 N SER A 466 9.749 -6.137 5.170 1.00 0.00 N ATOM 296 CA SER A 466 11.176 -6.437 5.196 1.00 0.00 C ATOM 297 C SER A 466 11.878 -5.844 3.979 1.00 0.00 C ATOM 298 O SER A 466 13.025 -5.404 4.063 1.00 0.00 O ATOM 299 CB SER A 466 11.400 -7.950 5.242 1.00 0.00 C ATOM 300 OG SER A 466 11.126 -8.467 6.533 1.00 0.00 O ATOM 0 H SER A 466 9.185 -6.814 4.656 1.00 0.00 H new ATOM 0 HA SER A 466 11.600 -5.987 6.093 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.759 -8.438 4.508 1.00 0.00 H new ATOM 0 HB3 SER A 466 12.430 -8.177 4.967 1.00 0.00 H new ATOM 0 HG SER A 466 11.275 -9.436 6.536 1.00 0.00 H new ATOM 306 N ARG A 467 11.181 -5.837 2.847 1.00 0.00 N ATOM 307 CA ARG A 467 11.738 -5.300 1.611 1.00 0.00 C ATOM 308 C ARG A 467 11.560 -3.785 1.548 1.00 0.00 C ATOM 309 O ARG A 467 10.551 -3.249 2.004 1.00 0.00 O ATOM 310 CB ARG A 467 11.069 -5.953 0.400 1.00 0.00 C ATOM 311 CG ARG A 467 11.291 -7.454 0.318 1.00 0.00 C ATOM 312 CD ARG A 467 10.486 -8.076 -0.812 1.00 0.00 C ATOM 313 NE ARG A 467 11.081 -7.810 -2.119 1.00 0.00 N ATOM 314 CZ ARG A 467 10.727 -8.446 -3.231 1.00 0.00 C ATOM 315 NH1 ARG A 467 9.785 -9.378 -3.194 1.00 0.00 N ATOM 316 NH2 ARG A 467 11.315 -8.148 -4.383 1.00 0.00 N ATOM 0 H ARG A 467 10.231 -6.197 2.760 1.00 0.00 H new ATOM 0 HA ARG A 467 12.804 -5.525 1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.998 -5.754 0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.449 -5.488 -0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.351 -7.658 0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 467 11.010 -7.917 1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 467 10.417 -9.153 -0.658 1.00 0.00 H new ATOM 0 HD3 ARG A 467 9.469 -7.685 -0.790 1.00 0.00 H new ATOM 0 HE ARG A 467 11.808 -7.097 -2.182 1.00 0.00 H new ATOM 0 HH11 ARG A 467 9.330 -9.608 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 467 9.515 -9.865 -4.049 1.00 0.00 H new ATOM 0 HH21 ARG A 467 12.039 -7.430 -4.415 1.00 0.00 H new ATOM 0 HH22 ARG A 467 11.043 -8.637 -5.236 1.00 0.00 H new ATOM 330 N ALA A 468 12.548 -3.102 0.979 1.00 0.00 N ATOM 331 CA ALA A 468 12.501 -1.651 0.855 1.00 0.00 C ATOM 332 C ALA A 468 11.526 -1.225 -0.238 1.00 0.00 C ATOM 333 O ALA A 468 10.607 -0.437 -0.011 1.00 0.00 O ATOM 334 CB ALA A 468 13.890 -1.100 0.570 1.00 0.00 C ATOM 0 H ALA A 468 13.391 -3.531 0.597 1.00 0.00 H new ATOM 0 HA ALA A 468 12.147 -1.242 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.840 -0.015 0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.561 -1.365 1.387 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.266 -1.524 -0.361 1.00 0.00 H new ATOM 340 N PRO A 469 11.729 -1.756 -1.453 1.00 0.00 N ATOM 341 CA PRO A 469 10.878 -1.444 -2.605 1.00 0.00 C ATOM 342 C PRO A 469 9.393 -1.551 -2.275 1.00 0.00 C ATOM 343 O PRO A 469 8.640 -0.591 -2.440 1.00 0.00 O ATOM 344 CB PRO A 469 11.274 -2.505 -3.635 1.00 0.00 C ATOM 345 CG PRO A 469 12.669 -2.882 -3.273 1.00 0.00 C ATOM 346 CD PRO A 469 12.805 -2.701 -1.795 1.00 0.00 C ATOM 0 HA PRO A 469 11.019 -0.420 -2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 469 10.607 -3.366 -3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 469 11.221 -2.111 -4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 469 12.874 -3.915 -3.555 1.00 0.00 H new ATOM 0 HG3 PRO A 469 13.387 -2.258 -3.805 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.690 -3.646 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 469 13.785 -2.304 -1.530 1.00 0.00 H new ATOM 354 N CYS A 470 8.979 -2.724 -1.807 1.00 0.00 N ATOM 355 CA CYS A 470 7.583 -2.956 -1.454 1.00 0.00 C ATOM 356 C CYS A 470 7.075 -1.875 -0.506 1.00 0.00 C ATOM 357 O CYS A 470 6.063 -1.225 -0.772 1.00 0.00 O ATOM 358 CB CYS A 470 7.420 -4.333 -0.810 1.00 0.00 C ATOM 359 SG CYS A 470 5.831 -5.125 -1.153 1.00 0.00 S ATOM 0 H CYS A 470 9.590 -3.528 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 470 6.992 -2.919 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.221 -4.983 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 470 7.539 -4.234 0.269 1.00 0.00 H new ATOM 0 HG CYS A 470 5.789 -6.285 -0.568 1.00 0.00 H new ATOM 365 N LEU A 471 7.783 -1.688 0.603 1.00 0.00 N ATOM 366 CA LEU A 471 7.404 -0.686 1.593 1.00 0.00 C ATOM 367 C LEU A 471 7.303 0.697 0.958 1.00 0.00 C ATOM 368 O LEU A 471 6.360 1.445 1.219 1.00 0.00 O ATOM 369 CB LEU A 471 8.418 -0.662 2.738 1.00 0.00 C ATOM 370 CG LEU A 471 8.104 0.289 3.894 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.693 0.052 4.410 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.119 0.120 5.014 1.00 0.00 C ATOM 0 H LEU A 471 8.622 -2.217 0.839 1.00 0.00 H new ATOM 0 HA LEU A 471 6.425 -0.955 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.507 -1.672 3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.392 -0.395 2.328 1.00 0.00 H new ATOM 0 HG LEU A 471 8.167 1.313 3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.486 0.737 5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.978 0.224 3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.602 -0.975 4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.880 0.804 5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.088 -0.906 5.381 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.118 0.340 4.636 1.00 0.00 H new ATOM 384 N LEU A 472 8.280 1.030 0.121 1.00 0.00 N ATOM 385 CA LEU A 472 8.301 2.323 -0.554 1.00 0.00 C ATOM 386 C LEU A 472 7.054 2.509 -1.414 1.00 0.00 C ATOM 387 O LEU A 472 6.265 3.428 -1.193 1.00 0.00 O ATOM 388 CB LEU A 472 9.555 2.448 -1.421 1.00 0.00 C ATOM 389 CG LEU A 472 10.849 2.795 -0.684 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.044 2.155 -1.372 1.00 0.00 C ATOM 391 CD2 LEU A 472 11.025 4.304 -0.598 1.00 0.00 C ATOM 0 H LEU A 472 9.067 0.423 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 472 8.314 3.102 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.703 1.506 -1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.375 3.212 -2.177 1.00 0.00 H new ATOM 0 HG LEU A 472 10.785 2.398 0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.956 2.413 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.922 1.072 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.113 2.520 -2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.951 4.533 -0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 472 11.067 4.723 -1.603 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.183 4.738 -0.059 1.00 0.00 H new ATOM 403 N LYS A 473 6.881 1.629 -2.394 1.00 0.00 N ATOM 404 CA LYS A 473 5.729 1.692 -3.286 1.00 0.00 C ATOM 405 C LYS A 473 4.426 1.650 -2.494 1.00 0.00 C ATOM 406 O LYS A 473 3.431 2.261 -2.885 1.00 0.00 O ATOM 407 CB LYS A 473 5.768 0.535 -4.286 1.00 0.00 C ATOM 408 CG LYS A 473 6.856 0.675 -5.337 1.00 0.00 C ATOM 409 CD LYS A 473 6.982 -0.582 -6.181 1.00 0.00 C ATOM 410 CE LYS A 473 7.550 -1.740 -5.375 1.00 0.00 C ATOM 411 NZ LYS A 473 8.064 -2.827 -6.253 1.00 0.00 N ATOM 0 H LYS A 473 7.525 0.863 -2.591 1.00 0.00 H new ATOM 0 HA LYS A 473 5.773 2.635 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.917 -0.398 -3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.801 0.463 -4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.633 1.526 -5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.809 0.884 -4.850 1.00 0.00 H new ATOM 0 HD2 LYS A 473 6.003 -0.857 -6.575 1.00 0.00 H new ATOM 0 HD3 LYS A 473 7.626 -0.383 -7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 473 8.356 -1.377 -4.736 1.00 0.00 H new ATOM 0 HE3 LYS A 473 6.777 -2.139 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 8.443 -3.598 -5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 7.290 -3.191 -6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 8.819 -2.453 -6.863 1.00 0.00 H new ATOM 425 N HIS A 474 4.439 0.926 -1.379 1.00 0.00 N ATOM 426 CA HIS A 474 3.258 0.806 -0.532 1.00 0.00 C ATOM 427 C HIS A 474 2.835 2.170 0.006 1.00 0.00 C ATOM 428 O HIS A 474 1.651 2.506 0.008 1.00 0.00 O ATOM 429 CB HIS A 474 3.532 -0.150 0.629 1.00 0.00 C ATOM 430 CG HIS A 474 2.442 -0.174 1.656 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.497 -1.175 1.727 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.152 0.687 2.659 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.670 -0.927 2.727 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.046 0.197 3.309 1.00 0.00 N ATOM 0 H HIS A 474 5.254 0.414 -1.041 1.00 0.00 H new ATOM 0 HA HIS A 474 2.445 0.406 -1.138 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.671 -1.157 0.235 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.467 0.135 1.111 1.00 0.00 H new ATOM 0 HD1 HIS A 474 1.444 -1.981 1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.690 1.591 2.903 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.170 -1.539 3.019 1.00 0.00 H new ATOM 442 N GLU A 475 3.810 2.949 0.463 1.00 0.00 N ATOM 443 CA GLU A 475 3.537 4.275 1.005 1.00 0.00 C ATOM 444 C GLU A 475 2.805 5.140 -0.017 1.00 0.00 C ATOM 445 O GLU A 475 2.086 6.072 0.344 1.00 0.00 O ATOM 446 CB GLU A 475 4.841 4.957 1.426 1.00 0.00 C ATOM 447 CG GLU A 475 5.482 4.337 2.656 1.00 0.00 C ATOM 448 CD GLU A 475 6.545 5.227 3.271 1.00 0.00 C ATOM 449 OE1 GLU A 475 6.484 6.456 3.062 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.438 4.692 3.961 1.00 0.00 O ATOM 0 H GLU A 475 4.795 2.685 0.469 1.00 0.00 H new ATOM 0 HA GLU A 475 2.898 4.157 1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.548 4.914 0.597 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.643 6.011 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.711 4.132 3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.927 3.379 2.386 1.00 0.00 H new ATOM 457 N ARG A 476 2.994 4.825 -1.294 1.00 0.00 N ATOM 458 CA ARG A 476 2.354 5.574 -2.369 1.00 0.00 C ATOM 459 C ARG A 476 0.895 5.156 -2.528 1.00 0.00 C ATOM 460 O ARG A 476 0.055 5.948 -2.958 1.00 0.00 O ATOM 461 CB ARG A 476 3.104 5.360 -3.685 1.00 0.00 C ATOM 462 CG ARG A 476 4.610 5.517 -3.561 1.00 0.00 C ATOM 463 CD ARG A 476 5.244 5.881 -4.894 1.00 0.00 C ATOM 464 NE ARG A 476 6.684 6.100 -4.774 1.00 0.00 N ATOM 465 CZ ARG A 476 7.513 6.115 -5.811 1.00 0.00 C ATOM 466 NH1 ARG A 476 7.049 5.927 -7.039 1.00 0.00 N ATOM 467 NH2 ARG A 476 8.811 6.320 -5.622 1.00 0.00 N ATOM 0 H ARG A 476 3.585 4.056 -1.610 1.00 0.00 H new ATOM 0 HA ARG A 476 2.385 6.632 -2.110 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.881 4.362 -4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.733 6.070 -4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.837 6.289 -2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.045 4.588 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 476 5.057 5.084 -5.614 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.772 6.782 -5.286 1.00 0.00 H new ATOM 0 HE ARG A 476 7.073 6.249 -3.843 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.052 5.770 -7.189 1.00 0.00 H new ATOM 0 HH12 ARG A 476 7.689 5.939 -7.833 1.00 0.00 H new ATOM 0 HH21 ARG A 476 9.172 6.466 -4.679 1.00 0.00 H new ATOM 0 HH22 ARG A 476 9.447 6.331 -6.419 1.00 0.00 H new ATOM 481 N LEU A 477 0.601 3.908 -2.181 1.00 0.00 N ATOM 482 CA LEU A 477 -0.756 3.384 -2.286 1.00 0.00 C ATOM 483 C LEU A 477 -1.750 4.302 -1.581 1.00 0.00 C ATOM 484 O LEU A 477 -2.807 4.624 -2.124 1.00 0.00 O ATOM 485 CB LEU A 477 -0.829 1.979 -1.687 1.00 0.00 C ATOM 486 CG LEU A 477 0.007 0.907 -2.386 1.00 0.00 C ATOM 487 CD1 LEU A 477 -0.142 -0.431 -1.679 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.395 0.787 -3.849 1.00 0.00 C ATOM 0 H LEU A 477 1.284 3.240 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.020 3.336 -3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.515 2.033 -0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.871 1.658 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 477 1.055 1.204 -2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.460 -1.182 -2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.196 -0.337 -0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.189 -0.735 -1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.210 0.019 -4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.448 0.514 -3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.236 1.742 -4.350 1.00 0.00 H new ATOM 500 N HIS A 478 -1.403 4.723 -0.369 1.00 0.00 N ATOM 501 CA HIS A 478 -2.263 5.607 0.410 1.00 0.00 C ATOM 502 C HIS A 478 -2.321 6.997 -0.215 1.00 0.00 C ATOM 503 O HIS A 478 -1.369 7.772 -0.117 1.00 0.00 O ATOM 504 CB HIS A 478 -1.761 5.702 1.851 1.00 0.00 C ATOM 505 CG HIS A 478 -1.745 4.388 2.568 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.822 3.907 3.283 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.774 3.450 2.676 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.514 2.731 3.801 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.277 2.431 3.448 1.00 0.00 N ATOM 0 H HIS A 478 -0.532 4.466 0.095 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.269 5.187 0.411 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.753 6.118 1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.392 6.399 2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.212 3.495 2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.163 2.119 4.410 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.776 1.581 3.707 1.00 0.00 H new