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 458 CYS SG : rot 110:sc= 0.731 USER MOD Set 1.2: A 461 CYS SG : rot -57:sc= 1.16 USER MOD Set 1.3: A 474 HIS : no HD1:sc= -0.378 K(o=1.5,f=-3.2) USER MOD Set 1.4: A 478 HIS : no HD1:sc= -0.0497 K(o=1.5,f=-1.2) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= -1.6 K(o=-1.6,f=-0.81) 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 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 12.455 4.017 5.482 1.00 0.00 N ATOM 144 CA TYR A 456 11.186 3.594 4.902 1.00 0.00 C ATOM 145 C TYR A 456 10.284 2.968 5.962 1.00 0.00 C ATOM 146 O TYR A 456 10.593 1.910 6.510 1.00 0.00 O ATOM 147 CB TYR A 456 11.426 2.596 3.768 1.00 0.00 C ATOM 148 CG TYR A 456 12.515 3.021 2.809 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.595 4.332 2.354 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.464 2.113 2.357 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.587 4.725 1.477 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.462 2.497 1.482 1.00 0.00 C ATOM 153 CZ TYR A 456 14.519 3.804 1.044 1.00 0.00 C ATOM 154 OH TYR A 456 15.510 4.190 0.171 1.00 0.00 O ATOM 0 HA TYR A 456 10.688 4.477 4.501 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.687 1.628 4.196 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.498 2.459 3.213 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.869 5.056 2.692 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.421 1.088 2.696 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.633 5.747 1.132 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.193 1.778 1.143 1.00 0.00 H new ATOM 0 HH TYR A 456 16.083 3.422 -0.033 1.00 0.00 H new ATOM 164 N ASN A 457 9.167 3.630 6.245 1.00 0.00 N ATOM 165 CA ASN A 457 8.219 3.139 7.239 1.00 0.00 C ATOM 166 C ASN A 457 6.852 3.791 7.056 1.00 0.00 C ATOM 167 O ASN A 457 6.724 5.015 7.108 1.00 0.00 O ATOM 168 CB ASN A 457 8.742 3.413 8.651 1.00 0.00 C ATOM 169 CG ASN A 457 9.623 2.292 9.169 1.00 0.00 C ATOM 170 OD1 ASN A 457 10.743 2.527 9.622 1.00 0.00 O ATOM 171 ND2 ASN A 457 9.119 1.065 9.103 1.00 0.00 N ATOM 0 H ASN A 457 8.896 4.507 5.801 1.00 0.00 H new ATOM 0 HA ASN A 457 8.110 2.063 7.101 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.307 4.345 8.652 1.00 0.00 H new ATOM 0 HB3 ASN A 457 7.899 3.551 9.328 1.00 0.00 H new ATOM 0 HD21 ASN A 457 9.665 0.271 9.436 1.00 0.00 H new ATOM 0 HD22 ASN A 457 8.185 0.917 8.720 1.00 0.00 H new ATOM 178 N CYS A 458 5.833 2.966 6.841 1.00 0.00 N ATOM 179 CA CYS A 458 4.475 3.461 6.650 1.00 0.00 C ATOM 180 C CYS A 458 3.910 4.016 7.954 1.00 0.00 C ATOM 181 O CYS A 458 4.065 3.415 9.017 1.00 0.00 O ATOM 182 CB CYS A 458 3.572 2.343 6.124 1.00 0.00 C ATOM 183 SG CYS A 458 2.011 2.931 5.392 1.00 0.00 S ATOM 0 H CYS A 458 5.922 1.951 6.795 1.00 0.00 H new ATOM 0 HA CYS A 458 4.508 4.267 5.917 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.119 1.771 5.375 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.343 1.660 6.942 1.00 0.00 H new ATOM 0 HG CYS A 458 2.040 2.750 4.105 1.00 0.00 H new ATOM 188 N LYS A 459 3.253 5.168 7.864 1.00 0.00 N ATOM 189 CA LYS A 459 2.662 5.805 9.035 1.00 0.00 C ATOM 190 C LYS A 459 1.139 5.779 8.958 1.00 0.00 C ATOM 191 O LYS A 459 0.458 5.745 9.982 1.00 0.00 O ATOM 192 CB LYS A 459 3.153 7.249 9.157 1.00 0.00 C ATOM 193 CG LYS A 459 4.664 7.387 9.081 1.00 0.00 C ATOM 194 CD LYS A 459 5.126 8.746 9.580 1.00 0.00 C ATOM 195 CE LYS A 459 4.656 9.865 8.662 1.00 0.00 C ATOM 196 NZ LYS A 459 5.350 11.150 8.954 1.00 0.00 N ATOM 0 H LYS A 459 3.117 5.679 6.992 1.00 0.00 H new ATOM 0 HA LYS A 459 2.973 5.246 9.918 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.702 7.845 8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.806 7.663 10.104 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.132 6.602 9.675 1.00 0.00 H new ATOM 0 HG3 LYS A 459 4.992 7.246 8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.744 8.915 10.587 1.00 0.00 H new ATOM 0 HD3 LYS A 459 6.214 8.760 9.646 1.00 0.00 H new ATOM 0 HE2 LYS A 459 4.835 9.583 7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 459 3.580 9.999 8.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 5.002 11.887 8.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 5.159 11.433 9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.374 11.029 8.822 1.00 0.00 H new ATOM 210 N GLU A 460 0.612 5.795 7.738 1.00 0.00 N ATOM 211 CA GLU A 460 -0.831 5.773 7.529 1.00 0.00 C ATOM 212 C GLU A 460 -1.468 4.595 8.260 1.00 0.00 C ATOM 213 O GLU A 460 -2.377 4.771 9.072 1.00 0.00 O ATOM 214 CB GLU A 460 -1.151 5.693 6.035 1.00 0.00 C ATOM 215 CG GLU A 460 -0.657 6.891 5.242 1.00 0.00 C ATOM 216 CD GLU A 460 -1.616 8.064 5.298 1.00 0.00 C ATOM 217 OE1 GLU A 460 -2.705 7.970 4.694 1.00 0.00 O ATOM 218 OE2 GLU A 460 -1.277 9.076 5.946 1.00 0.00 O ATOM 0 H GLU A 460 1.162 5.823 6.880 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.245 6.697 7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.705 4.787 5.624 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.230 5.603 5.907 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.314 7.202 5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -0.508 6.598 4.203 1.00 0.00 H new ATOM 225 N CYS A 461 -0.985 3.392 7.966 1.00 0.00 N ATOM 226 CA CYS A 461 -1.507 2.184 8.594 1.00 0.00 C ATOM 227 C CYS A 461 -0.578 1.703 9.705 1.00 0.00 C ATOM 228 O CYS A 461 -1.009 1.038 10.645 1.00 0.00 O ATOM 229 CB CYS A 461 -1.686 1.079 7.551 1.00 0.00 C ATOM 230 SG CYS A 461 -0.122 0.427 6.881 1.00 0.00 S ATOM 0 H CYS A 461 -0.233 3.228 7.297 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.476 2.422 9.032 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.247 0.259 7.999 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.288 1.465 6.728 1.00 0.00 H new ATOM 0 HG CYS A 461 0.570 1.401 6.369 1.00 0.00 H new ATOM 235 N GLY A 462 0.702 2.046 9.589 1.00 0.00 N ATOM 236 CA GLY A 462 1.672 1.642 10.590 1.00 0.00 C ATOM 237 C GLY A 462 2.124 0.206 10.412 1.00 0.00 C ATOM 238 O GLY A 462 1.982 -0.614 11.319 1.00 0.00 O ATOM 0 H GLY A 462 1.084 2.596 8.820 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.538 2.301 10.539 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.237 1.763 11.582 1.00 0.00 H new ATOM 242 N LYS A 463 2.668 -0.101 9.239 1.00 0.00 N ATOM 243 CA LYS A 463 3.142 -1.447 8.944 1.00 0.00 C ATOM 244 C LYS A 463 4.503 -1.407 8.255 1.00 0.00 C ATOM 245 O LYS A 463 4.649 -0.816 7.185 1.00 0.00 O ATOM 246 CB LYS A 463 2.133 -2.184 8.060 1.00 0.00 C ATOM 247 CG LYS A 463 0.802 -2.443 8.744 1.00 0.00 C ATOM 248 CD LYS A 463 -0.196 -3.087 7.795 1.00 0.00 C ATOM 249 CE LYS A 463 -1.565 -3.232 8.441 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.598 -4.346 9.429 1.00 0.00 N ATOM 0 H LYS A 463 2.791 0.565 8.477 1.00 0.00 H new ATOM 0 HA LYS A 463 3.248 -1.982 9.888 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.960 -1.600 7.156 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.563 -3.136 7.748 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.955 -3.091 9.607 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.395 -1.504 9.119 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -0.281 -2.484 6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 463 0.170 -4.068 7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -1.833 -2.299 8.937 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -2.314 -3.409 7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.548 -4.412 9.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -1.367 -5.241 8.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -0.902 -4.165 10.180 1.00 0.00 H new ATOM 264 N SER A 464 5.494 -2.038 8.875 1.00 0.00 N ATOM 265 CA SER A 464 6.843 -2.072 8.322 1.00 0.00 C ATOM 266 C SER A 464 7.041 -3.305 7.446 1.00 0.00 C ATOM 267 O SER A 464 7.112 -4.429 7.944 1.00 0.00 O ATOM 268 CB SER A 464 7.879 -2.061 9.448 1.00 0.00 C ATOM 269 OG SER A 464 9.112 -2.605 9.012 1.00 0.00 O ATOM 0 H SER A 464 5.389 -2.533 9.761 1.00 0.00 H new ATOM 0 HA SER A 464 6.978 -1.184 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.032 -1.039 9.796 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.505 -2.634 10.296 1.00 0.00 H new ATOM 0 HG SER A 464 9.757 -2.585 9.749 1.00 0.00 H new ATOM 275 N PHE A 465 7.129 -3.086 6.138 1.00 0.00 N ATOM 276 CA PHE A 465 7.317 -4.179 5.191 1.00 0.00 C ATOM 277 C PHE A 465 8.768 -4.652 5.188 1.00 0.00 C ATOM 278 O PHE A 465 9.685 -3.878 5.462 1.00 0.00 O ATOM 279 CB PHE A 465 6.909 -3.739 3.784 1.00 0.00 C ATOM 280 CG PHE A 465 5.422 -3.671 3.585 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.649 -2.797 4.333 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.797 -4.480 2.650 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.280 -2.733 4.152 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.429 -4.420 2.464 1.00 0.00 C ATOM 285 CZ PHE A 465 2.669 -3.544 3.216 1.00 0.00 C ATOM 0 H PHE A 465 7.073 -2.162 5.710 1.00 0.00 H new ATOM 0 HA PHE A 465 6.683 -5.009 5.502 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.340 -2.759 3.579 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.333 -4.432 3.058 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.121 -2.159 5.065 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.386 -5.166 2.059 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.688 -2.049 4.742 1.00 0.00 H new ATOM 0 HE2 PHE A 465 2.954 -5.057 1.732 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.600 -3.494 3.072 1.00 0.00 H new ATOM 295 N SER A 466 8.967 -5.929 4.877 1.00 0.00 N ATOM 296 CA SER A 466 10.306 -6.507 4.842 1.00 0.00 C ATOM 297 C SER A 466 11.128 -5.904 3.707 1.00 0.00 C ATOM 298 O SER A 466 12.214 -5.367 3.930 1.00 0.00 O ATOM 299 CB SER A 466 10.224 -8.025 4.676 1.00 0.00 C ATOM 300 OG SER A 466 11.505 -8.620 4.786 1.00 0.00 O ATOM 0 H SER A 466 8.219 -6.583 4.646 1.00 0.00 H new ATOM 0 HA SER A 466 10.799 -6.278 5.787 1.00 0.00 H new ATOM 0 HB2 SER A 466 9.560 -8.441 5.433 1.00 0.00 H new ATOM 0 HB3 SER A 466 9.790 -8.265 3.705 1.00 0.00 H new ATOM 0 HG SER A 466 11.425 -9.591 4.678 1.00 0.00 H new ATOM 306 N ARG A 467 10.603 -5.996 2.490 1.00 0.00 N ATOM 307 CA ARG A 467 11.288 -5.461 1.320 1.00 0.00 C ATOM 308 C ARG A 467 11.209 -3.937 1.293 1.00 0.00 C ATOM 309 O ARG A 467 10.123 -3.364 1.213 1.00 0.00 O ATOM 310 CB ARG A 467 10.681 -6.037 0.039 1.00 0.00 C ATOM 311 CG ARG A 467 11.111 -7.466 -0.250 1.00 0.00 C ATOM 312 CD ARG A 467 12.392 -7.508 -1.068 1.00 0.00 C ATOM 313 NE ARG A 467 12.460 -8.692 -1.919 1.00 0.00 N ATOM 314 CZ ARG A 467 13.559 -9.076 -2.558 1.00 0.00 C ATOM 315 NH1 ARG A 467 14.677 -8.374 -2.441 1.00 0.00 N ATOM 316 NH2 ARG A 467 13.542 -10.166 -3.315 1.00 0.00 N ATOM 0 H ARG A 467 9.705 -6.436 2.288 1.00 0.00 H new ATOM 0 HA ARG A 467 12.337 -5.752 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.594 -6.002 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 467 10.963 -5.404 -0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 467 11.260 -7.999 0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.317 -7.984 -0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.456 -6.613 -1.687 1.00 0.00 H new ATOM 0 HD3 ARG A 467 13.251 -7.494 -0.397 1.00 0.00 H new ATOM 0 HE ARG A 467 11.617 -9.255 -2.029 1.00 0.00 H new ATOM 0 HH11 ARG A 467 14.695 -7.537 -1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 467 15.520 -8.671 -2.933 1.00 0.00 H new ATOM 0 HH21 ARG A 467 12.684 -10.710 -3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 467 14.387 -10.460 -3.805 1.00 0.00 H new ATOM 330 N ALA A 468 12.367 -3.289 1.360 1.00 0.00 N ATOM 331 CA ALA A 468 12.429 -1.832 1.341 1.00 0.00 C ATOM 332 C ALA A 468 11.719 -1.268 0.115 1.00 0.00 C ATOM 333 O ALA A 468 10.820 -0.434 0.218 1.00 0.00 O ATOM 334 CB ALA A 468 13.877 -1.365 1.377 1.00 0.00 C ATOM 0 H ALA A 468 13.275 -3.749 1.428 1.00 0.00 H new ATOM 0 HA ALA A 468 11.917 -1.459 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.908 -0.276 1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.354 -1.730 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.407 -1.755 0.508 1.00 0.00 H new ATOM 340 N PRO A 469 12.131 -1.732 -1.074 1.00 0.00 N ATOM 341 CA PRO A 469 11.548 -1.287 -2.343 1.00 0.00 C ATOM 342 C PRO A 469 10.024 -1.309 -2.320 1.00 0.00 C ATOM 343 O PRO A 469 9.375 -0.297 -2.586 1.00 0.00 O ATOM 344 CB PRO A 469 12.082 -2.304 -3.355 1.00 0.00 C ATOM 345 CG PRO A 469 13.352 -2.802 -2.757 1.00 0.00 C ATOM 346 CD PRO A 469 13.198 -2.728 -1.271 1.00 0.00 C ATOM 0 HA PRO A 469 11.814 -0.255 -2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.373 -3.117 -3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.256 -1.842 -4.327 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.551 -3.826 -3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.196 -2.197 -3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 469 12.924 -3.695 -0.849 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.126 -2.420 -0.788 1.00 0.00 H new ATOM 354 N CYS A 470 9.458 -2.467 -1.999 1.00 0.00 N ATOM 355 CA CYS A 470 8.009 -2.621 -1.941 1.00 0.00 C ATOM 356 C CYS A 470 7.393 -1.611 -0.979 1.00 0.00 C ATOM 357 O CYS A 470 6.384 -0.976 -1.289 1.00 0.00 O ATOM 358 CB CYS A 470 7.642 -4.042 -1.511 1.00 0.00 C ATOM 359 SG CYS A 470 8.014 -5.307 -2.749 1.00 0.00 S ATOM 0 H CYS A 470 9.981 -3.314 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 470 7.609 -2.437 -2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.176 -4.281 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.577 -4.077 -1.280 1.00 0.00 H new ATOM 0 HG CYS A 470 7.671 -6.475 -2.293 1.00 0.00 H new ATOM 365 N LEU A 471 8.005 -1.468 0.192 1.00 0.00 N ATOM 366 CA LEU A 471 7.517 -0.535 1.202 1.00 0.00 C ATOM 367 C LEU A 471 7.335 0.860 0.613 1.00 0.00 C ATOM 368 O LEU A 471 6.297 1.495 0.802 1.00 0.00 O ATOM 369 CB LEU A 471 8.486 -0.480 2.384 1.00 0.00 C ATOM 370 CG LEU A 471 8.039 0.363 3.579 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.646 -0.047 4.030 1.00 0.00 C ATOM 372 CD2 LEU A 471 9.032 0.233 4.725 1.00 0.00 C ATOM 0 H LEU A 471 8.840 -1.986 0.465 1.00 0.00 H new ATOM 0 HA LEU A 471 6.548 -0.890 1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.664 -1.498 2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.440 -0.092 2.028 1.00 0.00 H new ATOM 0 HG LEU A 471 8.006 1.408 3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.345 0.564 4.881 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.941 0.098 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.652 -1.097 4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.698 0.840 5.567 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.097 -0.810 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 471 10.013 0.577 4.397 1.00 0.00 H new ATOM 384 N LEU A 472 8.350 1.331 -0.103 1.00 0.00 N ATOM 385 CA LEU A 472 8.302 2.651 -0.723 1.00 0.00 C ATOM 386 C LEU A 472 7.049 2.805 -1.579 1.00 0.00 C ATOM 387 O LEU A 472 6.460 3.884 -1.648 1.00 0.00 O ATOM 388 CB LEU A 472 9.549 2.880 -1.579 1.00 0.00 C ATOM 389 CG LEU A 472 10.823 3.258 -0.821 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.046 2.664 -1.503 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.951 4.771 -0.716 1.00 0.00 C ATOM 0 H LEU A 472 9.216 0.819 -0.269 1.00 0.00 H new ATOM 0 HA LEU A 472 8.272 3.397 0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.745 1.972 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.331 3.669 -2.299 1.00 0.00 H new ATOM 0 HG LEU A 472 10.759 2.847 0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.943 2.943 -0.950 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.958 1.578 -1.527 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.115 3.045 -2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.863 5.022 -0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.993 5.203 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 472 10.089 5.173 -0.183 1.00 0.00 H new ATOM 403 N LYS A 473 6.645 1.719 -2.228 1.00 0.00 N ATOM 404 CA LYS A 473 5.459 1.731 -3.077 1.00 0.00 C ATOM 405 C LYS A 473 4.188 1.637 -2.238 1.00 0.00 C ATOM 406 O LYS A 473 3.164 2.230 -2.576 1.00 0.00 O ATOM 407 CB LYS A 473 5.510 0.573 -4.076 1.00 0.00 C ATOM 408 CG LYS A 473 6.418 0.836 -5.265 1.00 0.00 C ATOM 409 CD LYS A 473 7.844 0.389 -4.988 1.00 0.00 C ATOM 410 CE LYS A 473 8.563 -0.005 -6.269 1.00 0.00 C ATOM 411 NZ LYS A 473 9.045 1.185 -7.023 1.00 0.00 N ATOM 0 H LYS A 473 7.122 0.818 -2.183 1.00 0.00 H new ATOM 0 HA LYS A 473 5.444 2.674 -3.624 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.850 -0.325 -3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.502 0.371 -4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.035 0.311 -6.140 1.00 0.00 H new ATOM 0 HG3 LYS A 473 6.409 1.900 -5.503 1.00 0.00 H new ATOM 0 HD2 LYS A 473 8.390 1.194 -4.496 1.00 0.00 H new ATOM 0 HD3 LYS A 473 7.834 -0.456 -4.300 1.00 0.00 H new ATOM 0 HE2 LYS A 473 9.409 -0.649 -6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 473 7.890 -0.586 -6.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 9.529 0.874 -7.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 8.236 1.787 -7.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 9.707 1.726 -6.431 1.00 0.00 H new ATOM 425 N HIS A 474 4.262 0.888 -1.142 1.00 0.00 N ATOM 426 CA HIS A 474 3.118 0.718 -0.254 1.00 0.00 C ATOM 427 C HIS A 474 2.674 2.059 0.323 1.00 0.00 C ATOM 428 O HIS A 474 1.480 2.319 0.466 1.00 0.00 O ATOM 429 CB HIS A 474 3.464 -0.248 0.880 1.00 0.00 C ATOM 430 CG HIS A 474 2.394 -0.358 1.921 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.256 -1.119 1.754 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.293 0.201 3.150 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.501 -1.022 2.833 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.108 -0.227 3.696 1.00 0.00 N ATOM 0 H HIS A 474 5.102 0.390 -0.848 1.00 0.00 H new ATOM 0 HA HIS A 474 2.296 0.303 -0.837 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.653 -1.236 0.460 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.389 0.079 1.355 1.00 0.00 H new ATOM 0 HD2 HIS A 474 3.011 0.861 3.614 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.451 -1.510 2.984 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.754 0.028 4.618 1.00 0.00 H new ATOM 442 N GLU A 475 3.644 2.906 0.654 1.00 0.00 N ATOM 443 CA GLU A 475 3.352 4.219 1.216 1.00 0.00 C ATOM 444 C GLU A 475 2.592 5.084 0.214 1.00 0.00 C ATOM 445 O GLU A 475 1.742 5.890 0.593 1.00 0.00 O ATOM 446 CB GLU A 475 4.647 4.920 1.632 1.00 0.00 C ATOM 447 CG GLU A 475 5.393 4.208 2.749 1.00 0.00 C ATOM 448 CD GLU A 475 6.287 5.142 3.541 1.00 0.00 C ATOM 449 OE1 GLU A 475 5.756 5.920 4.361 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.519 5.094 3.341 1.00 0.00 O ATOM 0 H GLU A 475 4.638 2.706 0.543 1.00 0.00 H new ATOM 0 HA GLU A 475 2.725 4.077 2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.301 5.001 0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.414 5.936 1.952 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.673 3.742 3.422 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.997 3.406 2.324 1.00 0.00 H new ATOM 457 N ARG A 476 2.906 4.910 -1.065 1.00 0.00 N ATOM 458 CA ARG A 476 2.255 5.675 -2.122 1.00 0.00 C ATOM 459 C ARG A 476 0.899 5.071 -2.474 1.00 0.00 C ATOM 460 O ARG A 476 -0.046 5.789 -2.805 1.00 0.00 O ATOM 461 CB ARG A 476 3.143 5.723 -3.367 1.00 0.00 C ATOM 462 CG ARG A 476 4.505 6.349 -3.120 1.00 0.00 C ATOM 463 CD ARG A 476 5.130 6.851 -4.413 1.00 0.00 C ATOM 464 NE ARG A 476 6.141 7.877 -4.170 1.00 0.00 N ATOM 465 CZ ARG A 476 7.329 7.625 -3.632 1.00 0.00 C ATOM 466 NH1 ARG A 476 7.654 6.388 -3.283 1.00 0.00 N ATOM 467 NH2 ARG A 476 8.195 8.612 -3.442 1.00 0.00 N ATOM 0 H ARG A 476 3.607 4.246 -1.395 1.00 0.00 H new ATOM 0 HA ARG A 476 2.097 6.690 -1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 476 3.281 4.709 -3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.630 6.286 -4.147 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.404 7.177 -2.418 1.00 0.00 H new ATOM 0 HG3 ARG A 476 5.165 5.616 -2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 476 5.583 6.015 -4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 476 4.351 7.256 -5.059 1.00 0.00 H new ATOM 0 HE ARG A 476 5.923 8.840 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 476 6.991 5.626 -3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 476 8.567 6.198 -2.870 1.00 0.00 H new ATOM 0 HH21 ARG A 476 7.949 9.565 -3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 476 9.107 8.418 -3.029 1.00 0.00 H new ATOM 481 N LEU A 477 0.809 3.748 -2.401 1.00 0.00 N ATOM 482 CA LEU A 477 -0.431 3.046 -2.712 1.00 0.00 C ATOM 483 C LEU A 477 -1.585 3.582 -1.871 1.00 0.00 C ATOM 484 O LEU A 477 -2.732 3.610 -2.318 1.00 0.00 O ATOM 485 CB LEU A 477 -0.265 1.545 -2.473 1.00 0.00 C ATOM 486 CG LEU A 477 0.496 0.773 -3.552 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.980 -0.563 -3.011 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.380 0.569 -4.779 1.00 0.00 C ATOM 0 H LEU A 477 1.581 3.139 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 477 -0.662 3.216 -3.764 1.00 0.00 H new ATOM 0 HB2 LEU A 477 0.249 1.404 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.256 1.102 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 477 1.367 1.359 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 477 1.519 -1.098 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 477 1.644 -0.393 -2.163 1.00 0.00 H new ATOM 0 HD13 LEU A 477 0.124 -1.157 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.177 0.018 -5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.270 0.004 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.676 1.538 -5.180 1.00 0.00 H new ATOM 500 N HIS A 478 -1.274 4.009 -0.651 1.00 0.00 N ATOM 501 CA HIS A 478 -2.285 4.547 0.252 1.00 0.00 C ATOM 502 C HIS A 478 -2.959 5.773 -0.356 1.00 0.00 C ATOM 503 O HIS A 478 -4.132 5.727 -0.729 1.00 0.00 O ATOM 504 CB HIS A 478 -1.655 4.911 1.597 1.00 0.00 C ATOM 505 CG HIS A 478 -1.571 3.760 2.551 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.637 3.338 3.317 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.540 2.939 2.859 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.265 2.308 4.057 1.00 0.00 C ATOM 509 NE2 HIS A 478 -0.996 2.046 3.797 1.00 0.00 N ATOM 0 H HIS A 478 -0.330 3.993 -0.265 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.042 3.779 0.410 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.653 5.303 1.425 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.236 5.711 2.056 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.456 2.979 2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.891 1.772 4.755 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.445 1.301 4.224 1.00 0.00 H new