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 457 ASN : amide:sc= 0.14 K(o=1.2,f=-1.3) USER MOD Set 1.2: A 464 SER OG : rot -95:sc= 1.02 USER MOD Set 2.1: A 458 CYS SG : rot 39:sc= 0.622 USER MOD Set 2.2: A 461 CYS SG : rot -56:sc= 0.667 USER MOD Set 2.3: A 474 HIS : no HD1:sc= 0.212 K(o=1.1,f=-1.7) USER MOD Set 2.4: A 478 HIS : no HD1:sc= -0.444 K(o=1.1,f=-0.43) 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+ 177:sc= 0 (180deg=-0.00881) USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 470 CYS SG : rot -179:sc= 0 USER MOD Single : A 473 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.591 3.992 5.611 1.00 0.00 N ATOM 144 CA TYR A 456 11.299 3.669 5.018 1.00 0.00 C ATOM 145 C TYR A 456 10.369 3.037 6.049 1.00 0.00 C ATOM 146 O TYR A 456 10.671 1.984 6.610 1.00 0.00 O ATOM 147 CB TYR A 456 11.481 2.723 3.830 1.00 0.00 C ATOM 148 CG TYR A 456 12.574 3.150 2.877 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.364 4.174 1.962 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.817 2.530 2.891 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.359 4.568 1.089 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.819 2.918 2.023 1.00 0.00 C ATOM 153 CZ TYR A 456 14.585 3.937 1.124 1.00 0.00 C ATOM 154 OH TYR A 456 15.580 4.325 0.256 1.00 0.00 O ATOM 0 HA TYR A 456 10.846 4.597 4.668 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.706 1.724 4.203 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.540 2.655 3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.406 4.671 1.933 1.00 0.00 H new ATOM 0 HD2 TYR A 456 14.003 1.731 3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.178 5.365 0.383 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.780 2.426 2.048 1.00 0.00 H new ATOM 0 HH TYR A 456 16.380 3.781 0.412 1.00 0.00 H new ATOM 164 N ASN A 457 9.237 3.688 6.293 1.00 0.00 N ATOM 165 CA ASN A 457 8.261 3.190 7.256 1.00 0.00 C ATOM 166 C ASN A 457 6.886 3.800 7.002 1.00 0.00 C ATOM 167 O ASN A 457 6.745 5.019 6.897 1.00 0.00 O ATOM 168 CB ASN A 457 8.716 3.505 8.683 1.00 0.00 C ATOM 169 CG ASN A 457 9.669 2.460 9.230 1.00 0.00 C ATOM 170 OD1 ASN A 457 9.389 1.262 9.180 1.00 0.00 O ATOM 171 ND2 ASN A 457 10.802 2.910 9.755 1.00 0.00 N ATOM 0 H ASN A 457 8.972 4.561 5.838 1.00 0.00 H new ATOM 0 HA ASN A 457 8.187 2.109 7.135 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.202 4.480 8.699 1.00 0.00 H new ATOM 0 HB3 ASN A 457 7.844 3.573 9.333 1.00 0.00 H new ATOM 0 HD21 ASN A 457 11.482 2.254 10.138 1.00 0.00 H new ATOM 0 HD22 ASN A 457 10.992 3.912 9.775 1.00 0.00 H new ATOM 178 N CYS A 458 5.874 2.944 6.906 1.00 0.00 N ATOM 179 CA CYS A 458 4.509 3.397 6.665 1.00 0.00 C ATOM 180 C CYS A 458 3.865 3.894 7.956 1.00 0.00 C ATOM 181 O CYS A 458 3.874 3.202 8.975 1.00 0.00 O ATOM 182 CB CYS A 458 3.672 2.264 6.068 1.00 0.00 C ATOM 183 SG CYS A 458 2.083 2.807 5.360 1.00 0.00 S ATOM 0 H CYS A 458 5.974 1.932 6.991 1.00 0.00 H new ATOM 0 HA CYS A 458 4.547 4.225 5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.253 1.768 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.478 1.523 6.843 1.00 0.00 H new ATOM 0 HG CYS A 458 2.247 3.939 4.743 1.00 0.00 H new ATOM 188 N LYS A 459 3.306 5.098 7.906 1.00 0.00 N ATOM 189 CA LYS A 459 2.656 5.689 9.070 1.00 0.00 C ATOM 190 C LYS A 459 1.142 5.734 8.883 1.00 0.00 C ATOM 191 O LYS A 459 0.389 5.761 9.855 1.00 0.00 O ATOM 192 CB LYS A 459 3.191 7.101 9.317 1.00 0.00 C ATOM 193 CG LYS A 459 4.636 7.131 9.785 1.00 0.00 C ATOM 194 CD LYS A 459 4.733 7.049 11.299 1.00 0.00 C ATOM 195 CE LYS A 459 4.675 5.609 11.784 1.00 0.00 C ATOM 196 NZ LYS A 459 5.274 5.455 13.138 1.00 0.00 N ATOM 0 H LYS A 459 3.290 5.684 7.071 1.00 0.00 H new ATOM 0 HA LYS A 459 2.880 5.065 9.935 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.104 7.680 8.397 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.566 7.592 10.063 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.181 6.299 9.339 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.113 8.048 9.438 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.664 7.508 11.630 1.00 0.00 H new ATOM 0 HD3 LYS A 459 3.919 7.618 11.748 1.00 0.00 H new ATOM 0 HE2 LYS A 459 3.638 5.275 11.806 1.00 0.00 H new ATOM 0 HE3 LYS A 459 5.202 4.967 11.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 5.215 4.459 13.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.271 5.750 13.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 4.755 6.048 13.817 1.00 0.00 H new ATOM 210 N GLU A 460 0.705 5.739 7.627 1.00 0.00 N ATOM 211 CA GLU A 460 -0.718 5.780 7.315 1.00 0.00 C ATOM 212 C GLU A 460 -1.462 4.648 8.019 1.00 0.00 C ATOM 213 O GLU A 460 -2.453 4.878 8.713 1.00 0.00 O ATOM 214 CB GLU A 460 -0.934 5.684 5.803 1.00 0.00 C ATOM 215 CG GLU A 460 -0.255 6.794 5.020 1.00 0.00 C ATOM 216 CD GLU A 460 -0.986 8.118 5.131 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.098 8.137 5.697 1.00 0.00 O ATOM 218 OE2 GLU A 460 -0.444 9.136 4.650 1.00 0.00 O ATOM 0 H GLU A 460 1.316 5.715 6.810 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.115 6.730 7.672 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.561 4.722 5.451 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.004 5.706 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.766 6.916 5.381 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.190 6.506 3.971 1.00 0.00 H new ATOM 225 N CYS A 461 -0.977 3.425 7.835 1.00 0.00 N ATOM 226 CA CYS A 461 -1.594 2.256 8.450 1.00 0.00 C ATOM 227 C CYS A 461 -0.724 1.712 9.578 1.00 0.00 C ATOM 228 O CYS A 461 -1.220 1.079 10.510 1.00 0.00 O ATOM 229 CB CYS A 461 -1.830 1.167 7.402 1.00 0.00 C ATOM 230 SG CYS A 461 -0.304 0.388 6.782 1.00 0.00 S ATOM 0 H CYS A 461 -0.158 3.217 7.264 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.553 2.561 8.869 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.470 0.396 7.832 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.372 1.599 6.561 1.00 0.00 H new ATOM 0 HG CYS A 461 0.483 1.302 6.297 1.00 0.00 H new ATOM 235 N GLY A 462 0.579 1.963 9.488 1.00 0.00 N ATOM 236 CA GLY A 462 1.498 1.491 10.507 1.00 0.00 C ATOM 237 C GLY A 462 1.982 0.079 10.243 1.00 0.00 C ATOM 238 O GLY A 462 1.782 -0.818 11.062 1.00 0.00 O ATOM 0 H GLY A 462 1.014 2.485 8.727 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.355 2.162 10.557 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.007 1.528 11.480 1.00 0.00 H new ATOM 242 N LYS A 463 2.620 -0.121 9.094 1.00 0.00 N ATOM 243 CA LYS A 463 3.133 -1.434 8.723 1.00 0.00 C ATOM 244 C LYS A 463 4.528 -1.321 8.116 1.00 0.00 C ATOM 245 O LYS A 463 4.726 -0.630 7.116 1.00 0.00 O ATOM 246 CB LYS A 463 2.187 -2.112 7.729 1.00 0.00 C ATOM 247 CG LYS A 463 0.862 -2.533 8.342 1.00 0.00 C ATOM 248 CD LYS A 463 -0.040 -3.199 7.316 1.00 0.00 C ATOM 249 CE LYS A 463 -1.230 -3.877 7.977 1.00 0.00 C ATOM 250 NZ LYS A 463 -2.108 -2.898 8.676 1.00 0.00 N ATOM 0 H LYS A 463 2.794 0.610 8.404 1.00 0.00 H new ATOM 0 HA LYS A 463 3.196 -2.040 9.627 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.994 -1.430 6.900 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.680 -2.990 7.312 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.044 -3.220 9.168 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.359 -1.660 8.758 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.394 -2.454 6.603 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.532 -3.935 6.751 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.809 -4.410 7.223 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -0.874 -4.620 8.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.934 -3.392 9.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.577 -2.443 9.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -2.427 -2.174 8.001 1.00 0.00 H new ATOM 264 N SER A 464 5.491 -2.004 8.726 1.00 0.00 N ATOM 265 CA SER A 464 6.868 -1.978 8.247 1.00 0.00 C ATOM 266 C SER A 464 7.183 -3.228 7.431 1.00 0.00 C ATOM 267 O SER A 464 7.450 -4.295 7.986 1.00 0.00 O ATOM 268 CB SER A 464 7.838 -1.866 9.424 1.00 0.00 C ATOM 269 OG SER A 464 7.603 -0.682 10.168 1.00 0.00 O ATOM 0 H SER A 464 5.343 -2.582 9.553 1.00 0.00 H new ATOM 0 HA SER A 464 6.986 -1.106 7.604 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.729 -2.735 10.073 1.00 0.00 H new ATOM 0 HB3 SER A 464 8.864 -1.870 9.056 1.00 0.00 H new ATOM 0 HG SER A 464 8.207 0.025 9.857 1.00 0.00 H new ATOM 275 N PHE A 465 7.150 -3.089 6.110 1.00 0.00 N ATOM 276 CA PHE A 465 7.431 -4.207 5.216 1.00 0.00 C ATOM 277 C PHE A 465 8.902 -4.605 5.290 1.00 0.00 C ATOM 278 O PHE A 465 9.771 -3.771 5.543 1.00 0.00 O ATOM 279 CB PHE A 465 7.061 -3.842 3.777 1.00 0.00 C ATOM 280 CG PHE A 465 5.581 -3.833 3.522 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.763 -2.903 4.143 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.008 -4.755 2.662 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.401 -2.892 3.910 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.646 -4.749 2.425 1.00 0.00 C ATOM 285 CZ PHE A 465 2.842 -3.817 3.051 1.00 0.00 C ATOM 0 H PHE A 465 6.932 -2.213 5.635 1.00 0.00 H new ATOM 0 HA PHE A 465 6.826 -5.056 5.535 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.468 -2.858 3.544 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.534 -4.551 3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.195 -2.178 4.817 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.632 -5.487 2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.775 -2.161 4.399 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.211 -5.472 1.751 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.777 -3.812 2.869 1.00 0.00 H new ATOM 295 N SER A 466 9.173 -5.887 5.066 1.00 0.00 N ATOM 296 CA SER A 466 10.538 -6.399 5.112 1.00 0.00 C ATOM 297 C SER A 466 11.374 -5.817 3.976 1.00 0.00 C ATOM 298 O SER A 466 12.521 -5.418 4.177 1.00 0.00 O ATOM 299 CB SER A 466 10.536 -7.927 5.027 1.00 0.00 C ATOM 300 OG SER A 466 11.833 -8.424 4.747 1.00 0.00 O ATOM 0 H SER A 466 8.466 -6.590 4.851 1.00 0.00 H new ATOM 0 HA SER A 466 10.982 -6.096 6.060 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.178 -8.346 5.967 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.844 -8.250 4.250 1.00 0.00 H new ATOM 0 HG SER A 466 11.805 -9.402 4.699 1.00 0.00 H new ATOM 306 N ARG A 467 10.791 -5.773 2.783 1.00 0.00 N ATOM 307 CA ARG A 467 11.481 -5.242 1.614 1.00 0.00 C ATOM 308 C ARG A 467 11.292 -3.731 1.510 1.00 0.00 C ATOM 309 O ARG A 467 10.168 -3.232 1.559 1.00 0.00 O ATOM 310 CB ARG A 467 10.970 -5.919 0.341 1.00 0.00 C ATOM 311 CG ARG A 467 11.216 -7.419 0.308 1.00 0.00 C ATOM 312 CD ARG A 467 11.123 -7.968 -1.107 1.00 0.00 C ATOM 313 NE ARG A 467 9.761 -8.368 -1.451 1.00 0.00 N ATOM 314 CZ ARG A 467 9.142 -9.409 -0.907 1.00 0.00 C ATOM 315 NH1 ARG A 467 9.760 -10.152 0.001 1.00 0.00 N ATOM 316 NH2 ARG A 467 7.902 -9.710 -1.272 1.00 0.00 N ATOM 0 H ARG A 467 9.842 -6.099 2.600 1.00 0.00 H new ATOM 0 HA ARG A 467 12.545 -5.451 1.726 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.900 -5.733 0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.452 -5.461 -0.523 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.202 -7.636 0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.487 -7.922 0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 467 11.468 -7.212 -1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 467 11.789 -8.825 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 467 9.258 -7.818 -2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.713 -9.924 0.283 1.00 0.00 H new ATOM 0 HH12 ARG A 467 9.282 -10.951 0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 467 7.424 -9.141 -1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 467 7.427 -10.510 -0.854 1.00 0.00 H new ATOM 330 N ALA A 468 12.399 -3.009 1.368 1.00 0.00 N ATOM 331 CA ALA A 468 12.354 -1.557 1.256 1.00 0.00 C ATOM 332 C ALA A 468 11.661 -1.126 -0.032 1.00 0.00 C ATOM 333 O ALA A 468 10.699 -0.358 -0.021 1.00 0.00 O ATOM 334 CB ALA A 468 13.760 -0.979 1.320 1.00 0.00 C ATOM 0 H ALA A 468 13.338 -3.406 1.328 1.00 0.00 H new ATOM 0 HA ALA A 468 11.775 -1.171 2.095 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.711 0.107 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.221 -1.248 2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.356 -1.381 0.501 1.00 0.00 H new ATOM 340 N PRO A 469 12.160 -1.631 -1.171 1.00 0.00 N ATOM 341 CA PRO A 469 11.604 -1.312 -2.489 1.00 0.00 C ATOM 342 C PRO A 469 10.085 -1.449 -2.526 1.00 0.00 C ATOM 343 O PRO A 469 9.395 -0.644 -3.151 1.00 0.00 O ATOM 344 CB PRO A 469 12.257 -2.345 -3.409 1.00 0.00 C ATOM 345 CG PRO A 469 13.531 -2.707 -2.728 1.00 0.00 C ATOM 346 CD PRO A 469 13.305 -2.552 -1.258 1.00 0.00 C ATOM 0 HA PRO A 469 11.803 -0.280 -2.776 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.617 -3.217 -3.542 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.442 -1.931 -4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.818 -3.731 -2.967 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.343 -2.062 -3.063 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.085 -3.509 -0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.184 -2.144 -0.759 1.00 0.00 H new ATOM 354 N CYS A 470 9.572 -2.473 -1.853 1.00 0.00 N ATOM 355 CA CYS A 470 8.135 -2.716 -1.810 1.00 0.00 C ATOM 356 C CYS A 470 7.447 -1.741 -0.860 1.00 0.00 C ATOM 357 O CYS A 470 6.320 -1.308 -1.106 1.00 0.00 O ATOM 358 CB CYS A 470 7.853 -4.155 -1.374 1.00 0.00 C ATOM 359 SG CYS A 470 7.977 -5.368 -2.710 1.00 0.00 S ATOM 0 H CYS A 470 10.130 -3.148 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 470 7.735 -2.562 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.552 -4.428 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.852 -4.204 -0.945 1.00 0.00 H new ATOM 0 HG CYS A 470 7.703 -6.552 -2.248 1.00 0.00 H new ATOM 365 N LEU A 471 8.131 -1.399 0.226 1.00 0.00 N ATOM 366 CA LEU A 471 7.585 -0.475 1.215 1.00 0.00 C ATOM 367 C LEU A 471 7.329 0.895 0.596 1.00 0.00 C ATOM 368 O LEU A 471 6.239 1.454 0.728 1.00 0.00 O ATOM 369 CB LEU A 471 8.543 -0.341 2.400 1.00 0.00 C ATOM 370 CG LEU A 471 8.037 0.488 3.581 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.672 -0.005 4.033 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.032 0.438 4.732 1.00 0.00 C ATOM 0 H LEU A 471 9.064 -1.747 0.445 1.00 0.00 H new ATOM 0 HA LEU A 471 6.635 -0.878 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.785 -1.341 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.472 0.102 2.042 1.00 0.00 H new ATOM 0 HG LEU A 471 7.937 1.524 3.257 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.328 0.597 4.874 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.963 0.083 3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.745 -1.049 4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.656 1.033 5.564 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.163 -0.595 5.055 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.990 0.840 4.402 1.00 0.00 H new ATOM 384 N LEU A 472 8.338 1.431 -0.081 1.00 0.00 N ATOM 385 CA LEU A 472 8.222 2.736 -0.723 1.00 0.00 C ATOM 386 C LEU A 472 6.993 2.791 -1.626 1.00 0.00 C ATOM 387 O LEU A 472 6.331 3.823 -1.730 1.00 0.00 O ATOM 388 CB LEU A 472 9.481 3.040 -1.537 1.00 0.00 C ATOM 389 CG LEU A 472 10.686 3.547 -0.744 1.00 0.00 C ATOM 390 CD1 LEU A 472 11.982 3.071 -1.381 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.662 5.066 -0.650 1.00 0.00 C ATOM 0 H LEU A 472 9.246 0.982 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 472 8.111 3.489 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.775 2.134 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.230 3.784 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 472 10.630 3.140 0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.829 3.441 -0.803 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.001 1.981 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.046 3.449 -2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.527 5.409 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.693 5.493 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.749 5.385 -0.148 1.00 0.00 H new ATOM 403 N LYS A 473 6.693 1.672 -2.277 1.00 0.00 N ATOM 404 CA LYS A 473 5.543 1.590 -3.169 1.00 0.00 C ATOM 405 C LYS A 473 4.247 1.454 -2.375 1.00 0.00 C ATOM 406 O LYS A 473 3.186 1.894 -2.818 1.00 0.00 O ATOM 407 CB LYS A 473 5.695 0.404 -4.124 1.00 0.00 C ATOM 408 CG LYS A 473 6.836 0.563 -5.114 1.00 0.00 C ATOM 409 CD LYS A 473 6.652 -0.335 -6.326 1.00 0.00 C ATOM 410 CE LYS A 473 5.597 0.216 -7.273 1.00 0.00 C ATOM 411 NZ LYS A 473 6.164 1.229 -8.206 1.00 0.00 N ATOM 0 H LYS A 473 7.231 0.809 -2.203 1.00 0.00 H new ATOM 0 HA LYS A 473 5.499 2.512 -3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.855 -0.503 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.764 0.270 -4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.897 1.602 -5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.780 0.325 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 473 7.600 -0.434 -6.854 1.00 0.00 H new ATOM 0 HD3 LYS A 473 6.363 -1.334 -5.999 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.161 -0.602 -7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 473 4.790 0.666 -6.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 5.414 1.580 -8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 6.558 2.022 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 6.917 0.793 -8.776 1.00 0.00 H new ATOM 425 N HIS A 474 4.341 0.843 -1.198 1.00 0.00 N ATOM 426 CA HIS A 474 3.177 0.651 -0.341 1.00 0.00 C ATOM 427 C HIS A 474 2.651 1.990 0.169 1.00 0.00 C ATOM 428 O HIS A 474 1.445 2.170 0.336 1.00 0.00 O ATOM 429 CB HIS A 474 3.529 -0.255 0.839 1.00 0.00 C ATOM 430 CG HIS A 474 2.439 -0.360 1.860 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.308 -1.127 1.677 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.311 0.210 3.082 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.531 -1.024 2.741 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.117 -0.219 3.608 1.00 0.00 N ATOM 0 H HIS A 474 5.211 0.473 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 474 2.395 0.175 -0.933 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.762 -1.252 0.464 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.431 0.123 1.320 1.00 0.00 H new ATOM 0 HD2 HIS A 474 3.016 0.877 3.555 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.421 -1.515 2.878 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.744 0.042 4.521 1.00 0.00 H new ATOM 442 N GLU A 475 3.564 2.924 0.415 1.00 0.00 N ATOM 443 CA GLU A 475 3.191 4.245 0.907 1.00 0.00 C ATOM 444 C GLU A 475 2.389 5.010 -0.141 1.00 0.00 C ATOM 445 O GLU A 475 1.584 5.880 0.191 1.00 0.00 O ATOM 446 CB GLU A 475 4.440 5.041 1.292 1.00 0.00 C ATOM 447 CG GLU A 475 5.036 4.632 2.628 1.00 0.00 C ATOM 448 CD GLU A 475 4.568 5.513 3.770 1.00 0.00 C ATOM 449 OE1 GLU A 475 3.341 5.698 3.914 1.00 0.00 O ATOM 450 OE2 GLU A 475 5.429 6.019 4.520 1.00 0.00 O ATOM 0 H GLU A 475 4.566 2.791 0.282 1.00 0.00 H new ATOM 0 HA GLU A 475 2.567 4.113 1.791 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.194 4.916 0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.189 6.101 1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.768 3.597 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 475 6.123 4.673 2.564 1.00 0.00 H new ATOM 457 N ARG A 476 2.616 4.680 -1.408 1.00 0.00 N ATOM 458 CA ARG A 476 1.917 5.336 -2.506 1.00 0.00 C ATOM 459 C ARG A 476 0.463 4.880 -2.575 1.00 0.00 C ATOM 460 O ARG A 476 -0.436 5.674 -2.858 1.00 0.00 O ATOM 461 CB ARG A 476 2.618 5.042 -3.834 1.00 0.00 C ATOM 462 CG ARG A 476 4.046 5.559 -3.896 1.00 0.00 C ATOM 463 CD ARG A 476 4.558 5.611 -5.327 1.00 0.00 C ATOM 464 NE ARG A 476 5.904 6.171 -5.407 1.00 0.00 N ATOM 465 CZ ARG A 476 6.477 6.547 -6.545 1.00 0.00 C ATOM 466 NH1 ARG A 476 5.824 6.425 -7.692 1.00 0.00 N ATOM 467 NH2 ARG A 476 7.706 7.047 -6.536 1.00 0.00 N ATOM 0 H ARG A 476 3.279 3.962 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 476 1.935 6.410 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.623 3.965 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.043 5.489 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.093 6.555 -3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.693 4.916 -3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.558 4.606 -5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 476 3.879 6.211 -5.933 1.00 0.00 H new ATOM 0 HE ARG A 476 6.433 6.279 -4.542 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.879 6.042 -7.702 1.00 0.00 H new ATOM 0 HH12 ARG A 476 6.267 6.715 -8.564 1.00 0.00 H new ATOM 0 HH21 ARG A 476 8.211 7.143 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 476 8.146 7.336 -7.410 1.00 0.00 H new ATOM 481 N LEU A 477 0.238 3.597 -2.314 1.00 0.00 N ATOM 482 CA LEU A 477 -1.108 3.034 -2.346 1.00 0.00 C ATOM 483 C LEU A 477 -2.052 3.830 -1.451 1.00 0.00 C ATOM 484 O LEU A 477 -3.241 3.959 -1.744 1.00 0.00 O ATOM 485 CB LEU A 477 -1.080 1.570 -1.904 1.00 0.00 C ATOM 486 CG LEU A 477 -0.199 0.635 -2.733 1.00 0.00 C ATOM 487 CD1 LEU A 477 -0.149 -0.749 -2.105 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.707 0.554 -4.166 1.00 0.00 C ATOM 0 H LEU A 477 0.970 2.927 -2.078 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.475 3.090 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.743 1.531 -0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -2.100 1.186 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 477 0.813 1.041 -2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.483 -1.400 -2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.262 -0.677 -1.098 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.156 -1.163 -2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.068 -0.116 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.728 0.173 -4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.689 1.547 -4.615 1.00 0.00 H new ATOM 500 N HIS A 478 -1.515 4.362 -0.357 1.00 0.00 N ATOM 501 CA HIS A 478 -2.310 5.148 0.580 1.00 0.00 C ATOM 502 C HIS A 478 -2.669 6.505 -0.017 1.00 0.00 C ATOM 503 O HIS A 478 -1.790 7.282 -0.391 1.00 0.00 O ATOM 504 CB HIS A 478 -1.548 5.340 1.891 1.00 0.00 C ATOM 505 CG HIS A 478 -1.462 4.097 2.723 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.548 3.553 3.376 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.413 3.290 3.004 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.169 2.466 4.024 1.00 0.00 C ATOM 509 NE2 HIS A 478 -0.878 2.284 3.814 1.00 0.00 N ATOM 0 H HIS A 478 -0.533 4.263 -0.098 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.233 4.604 0.781 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.539 5.688 1.668 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.034 6.123 2.473 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.602 3.414 2.656 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.807 1.834 4.624 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.318 1.520 4.192 1.00 0.00 H new