USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 187 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 415 CYS SG : rot -142:sc= -1.92 USER MOD Set 1.2: A 418 CYS SG : rot -97:sc= 0.217 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.692 K(o=-5.2,f=-10) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -2.79! C(o=-5.2!,f=-11!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.535 K(o=0.54,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0852) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -2.07! C(o=-2.1!,f=-3.1!) USER MOD Single : A 429 ASN : amide:sc= -3.83 K(o=-3.8,f=-7.6!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.0219 X(o=-0.022,f=0.27) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.971 1.069 -11.470 1.00 0.00 N ATOM 123 CA PRO A 412 7.474 2.080 -12.408 1.00 0.00 C ATOM 124 C PRO A 412 6.029 2.476 -12.122 1.00 0.00 C ATOM 125 O PRO A 412 5.698 3.661 -12.073 1.00 0.00 O ATOM 126 CB PRO A 412 7.580 1.386 -13.768 1.00 0.00 C ATOM 127 CG PRO A 412 7.507 -0.069 -13.456 1.00 0.00 C ATOM 128 CD PRO A 412 8.168 -0.240 -12.117 1.00 0.00 C ATOM 0 HA PRO A 412 8.041 3.009 -12.344 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.771 1.690 -14.432 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.515 1.637 -14.269 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.472 -0.410 -13.427 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.015 -0.658 -14.220 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.710 -1.045 -11.543 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.226 -0.483 -12.219 1.00 0.00 H new ATOM 136 N TYR A 413 5.174 1.477 -11.935 1.00 0.00 N ATOM 137 CA TYR A 413 3.763 1.721 -11.656 1.00 0.00 C ATOM 138 C TYR A 413 3.593 2.514 -10.364 1.00 0.00 C ATOM 139 O TYR A 413 3.548 1.943 -9.274 1.00 0.00 O ATOM 140 CB TYR A 413 3.004 0.397 -11.559 1.00 0.00 C ATOM 141 CG TYR A 413 2.969 -0.377 -12.858 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.662 0.071 -13.976 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.245 -1.558 -12.966 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.632 -0.633 -15.164 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.210 -2.269 -14.150 1.00 0.00 C ATOM 146 CZ TYR A 413 2.905 -1.802 -15.246 1.00 0.00 C ATOM 147 OH TYR A 413 2.874 -2.507 -16.428 1.00 0.00 O ATOM 0 H TYR A 413 5.433 0.491 -11.971 1.00 0.00 H new ATOM 0 HA TYR A 413 3.352 2.308 -12.478 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.466 -0.222 -10.789 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.982 0.596 -11.237 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.234 0.985 -13.915 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.700 -1.927 -12.109 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.175 -0.270 -16.024 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.642 -3.185 -14.217 1.00 0.00 H new ATOM 0 HH TYR A 413 2.318 -3.307 -16.317 1.00 0.00 H new ATOM 157 N ILE A 414 3.497 3.833 -10.494 1.00 0.00 N ATOM 158 CA ILE A 414 3.329 4.704 -9.338 1.00 0.00 C ATOM 159 C ILE A 414 1.891 5.196 -9.224 1.00 0.00 C ATOM 160 O ILE A 414 1.354 5.799 -10.154 1.00 0.00 O ATOM 161 CB ILE A 414 4.272 5.920 -9.408 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.732 5.465 -9.366 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.979 6.884 -8.268 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.997 4.380 -8.345 1.00 0.00 C ATOM 0 H ILE A 414 3.533 4.322 -11.389 1.00 0.00 H new ATOM 0 HA ILE A 414 3.578 4.111 -8.458 1.00 0.00 H new ATOM 0 HB ILE A 414 4.100 6.440 -10.351 1.00 0.00 H new ATOM 0 HG12 ILE A 414 6.020 5.102 -10.353 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.366 6.324 -9.145 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.653 7.738 -8.331 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.948 7.230 -8.340 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.125 6.376 -7.315 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.052 4.106 -8.370 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.741 4.746 -7.351 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.390 3.505 -8.578 1.00 0.00 H new ATOM 176 N CYS A 415 1.271 4.937 -8.078 1.00 0.00 N ATOM 177 CA CYS A 415 -0.105 5.354 -7.840 1.00 0.00 C ATOM 178 C CYS A 415 -0.278 6.844 -8.119 1.00 0.00 C ATOM 179 O CYS A 415 0.500 7.669 -7.641 1.00 0.00 O ATOM 180 CB CYS A 415 -0.513 5.044 -6.398 1.00 0.00 C ATOM 181 SG CYS A 415 -2.310 5.102 -6.105 1.00 0.00 S ATOM 0 H CYS A 415 1.701 4.439 -7.298 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.749 4.797 -8.521 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.144 4.053 -6.132 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.024 5.755 -5.732 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.542 5.618 -4.935 1.00 0.00 H new ATOM 186 N GLN A 416 -1.302 7.180 -8.897 1.00 0.00 N ATOM 187 CA GLN A 416 -1.577 8.570 -9.240 1.00 0.00 C ATOM 188 C GLN A 416 -2.538 9.199 -8.237 1.00 0.00 C ATOM 189 O GLN A 416 -3.191 10.200 -8.532 1.00 0.00 O ATOM 190 CB GLN A 416 -2.160 8.664 -10.651 1.00 0.00 C ATOM 191 CG GLN A 416 -1.259 8.071 -11.722 1.00 0.00 C ATOM 192 CD GLN A 416 -0.040 8.927 -11.999 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.143 10.004 -12.587 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.126 8.452 -11.576 1.00 0.00 N ATOM 0 H GLN A 416 -1.955 6.509 -9.302 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.636 9.119 -9.206 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.122 8.152 -10.673 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.351 9.711 -10.887 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.937 7.077 -11.411 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.829 7.948 -12.643 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.166 7.555 -11.093 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.981 8.985 -11.734 1.00 0.00 H new ATOM 203 N SER A 417 -2.621 8.605 -7.051 1.00 0.00 N ATOM 204 CA SER A 417 -3.506 9.104 -6.005 1.00 0.00 C ATOM 205 C SER A 417 -2.705 9.577 -4.796 1.00 0.00 C ATOM 206 O SER A 417 -2.958 10.652 -4.251 1.00 0.00 O ATOM 207 CB SER A 417 -4.495 8.017 -5.583 1.00 0.00 C ATOM 208 OG SER A 417 -5.677 8.072 -6.363 1.00 0.00 O ATOM 0 H SER A 417 -2.086 7.777 -6.790 1.00 0.00 H new ATOM 0 HA SER A 417 -4.060 9.953 -6.406 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.030 7.037 -5.690 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.745 8.138 -4.529 1.00 0.00 H new ATOM 0 HG SER A 417 -6.292 7.366 -6.075 1.00 0.00 H new ATOM 214 N CYS A 418 -1.738 8.765 -4.381 1.00 0.00 N ATOM 215 CA CYS A 418 -0.899 9.098 -3.236 1.00 0.00 C ATOM 216 C CYS A 418 0.567 9.202 -3.647 1.00 0.00 C ATOM 217 O CYS A 418 1.271 10.128 -3.248 1.00 0.00 O ATOM 218 CB CYS A 418 -1.058 8.045 -2.138 1.00 0.00 C ATOM 219 SG CYS A 418 -0.764 6.336 -2.697 1.00 0.00 S ATOM 0 H CYS A 418 -1.516 7.872 -4.821 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.220 10.066 -2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.367 8.274 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.065 8.113 -1.727 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.901 5.764 -2.961 1.00 0.00 H new ATOM 224 N GLY A 419 1.020 8.243 -4.449 1.00 0.00 N ATOM 225 CA GLY A 419 2.399 8.244 -4.902 1.00 0.00 C ATOM 226 C GLY A 419 3.072 6.899 -4.717 1.00 0.00 C ATOM 227 O GLY A 419 4.248 6.734 -5.042 1.00 0.00 O ATOM 0 H GLY A 419 0.457 7.465 -4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.432 8.521 -5.956 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.957 9.004 -4.355 1.00 0.00 H new ATOM 231 N LYS A 420 2.326 5.934 -4.190 1.00 0.00 N ATOM 232 CA LYS A 420 2.856 4.595 -3.960 1.00 0.00 C ATOM 233 C LYS A 420 3.432 4.010 -5.246 1.00 0.00 C ATOM 234 O LYS A 420 3.291 4.591 -6.321 1.00 0.00 O ATOM 235 CB LYS A 420 1.760 3.676 -3.417 1.00 0.00 C ATOM 236 CG LYS A 420 1.643 3.698 -1.902 1.00 0.00 C ATOM 237 CD LYS A 420 1.069 2.397 -1.368 1.00 0.00 C ATOM 238 CE LYS A 420 0.819 2.472 0.130 1.00 0.00 C ATOM 239 NZ LYS A 420 2.080 2.680 0.894 1.00 0.00 N ATOM 0 H LYS A 420 1.352 6.054 -3.914 1.00 0.00 H new ATOM 0 HA LYS A 420 3.656 4.670 -3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.804 3.969 -3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.959 2.655 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.626 3.871 -1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 420 1.007 4.529 -1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.135 2.172 -1.883 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.757 1.579 -1.583 1.00 0.00 H new ATOM 0 HE2 LYS A 420 0.127 3.287 0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 420 0.339 1.552 0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.885 2.607 1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.774 1.955 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.463 3.623 0.682 1.00 0.00 H new ATOM 253 N GLY A 421 4.082 2.856 -5.127 1.00 0.00 N ATOM 254 CA GLY A 421 4.668 2.212 -6.288 1.00 0.00 C ATOM 255 C GLY A 421 4.512 0.704 -6.255 1.00 0.00 C ATOM 256 O GLY A 421 4.579 0.089 -5.190 1.00 0.00 O ATOM 0 H GLY A 421 4.213 2.356 -4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.200 2.603 -7.191 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.727 2.464 -6.343 1.00 0.00 H new ATOM 260 N PHE A 422 4.302 0.107 -7.423 1.00 0.00 N ATOM 261 CA PHE A 422 4.133 -1.338 -7.524 1.00 0.00 C ATOM 262 C PHE A 422 4.908 -1.894 -8.714 1.00 0.00 C ATOM 263 O PHE A 422 5.365 -1.144 -9.577 1.00 0.00 O ATOM 264 CB PHE A 422 2.650 -1.691 -7.656 1.00 0.00 C ATOM 265 CG PHE A 422 1.828 -1.281 -6.468 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.591 0.058 -6.202 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.290 -2.234 -5.618 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.836 0.438 -5.109 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.533 -1.860 -4.524 1.00 0.00 C ATOM 270 CZ PHE A 422 0.305 -0.522 -4.270 1.00 0.00 C ATOM 0 H PHE A 422 4.245 0.601 -8.313 1.00 0.00 H new ATOM 0 HA PHE A 422 4.527 -1.790 -6.614 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.249 -1.211 -8.549 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.552 -2.767 -7.801 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.001 0.813 -6.856 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.464 -3.282 -5.813 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.661 1.485 -4.911 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.120 -2.613 -3.869 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.288 -0.227 -3.417 1.00 0.00 H new ATOM 280 N SER A 423 5.053 -3.215 -8.753 1.00 0.00 N ATOM 281 CA SER A 423 5.777 -3.873 -9.835 1.00 0.00 C ATOM 282 C SER A 423 4.811 -4.412 -10.885 1.00 0.00 C ATOM 283 O SER A 423 5.131 -4.457 -12.073 1.00 0.00 O ATOM 284 CB SER A 423 6.636 -5.013 -9.283 1.00 0.00 C ATOM 285 OG SER A 423 7.701 -4.512 -8.493 1.00 0.00 O ATOM 0 H SER A 423 4.679 -3.850 -8.048 1.00 0.00 H new ATOM 0 HA SER A 423 6.425 -3.135 -10.307 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.018 -5.681 -8.684 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.037 -5.603 -10.107 1.00 0.00 H new ATOM 0 HG SER A 423 8.234 -5.260 -8.151 1.00 0.00 H new ATOM 291 N ARG A 424 3.628 -4.821 -10.438 1.00 0.00 N ATOM 292 CA ARG A 424 2.615 -5.358 -11.339 1.00 0.00 C ATOM 293 C ARG A 424 1.432 -4.403 -11.458 1.00 0.00 C ATOM 294 O ARG A 424 1.173 -3.583 -10.576 1.00 0.00 O ATOM 295 CB ARG A 424 2.134 -6.723 -10.843 1.00 0.00 C ATOM 296 CG ARG A 424 3.148 -7.837 -11.049 1.00 0.00 C ATOM 297 CD ARG A 424 2.465 -9.184 -11.233 1.00 0.00 C ATOM 298 NE ARG A 424 3.429 -10.276 -11.339 1.00 0.00 N ATOM 299 CZ ARG A 424 4.047 -10.604 -12.468 1.00 0.00 C ATOM 300 NH1 ARG A 424 3.804 -9.928 -13.582 1.00 0.00 N ATOM 301 NH2 ARG A 424 4.912 -11.611 -12.484 1.00 0.00 N ATOM 0 H ARG A 424 3.348 -4.791 -9.458 1.00 0.00 H new ATOM 0 HA ARG A 424 3.066 -5.475 -12.324 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.896 -6.651 -9.782 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.210 -6.983 -11.360 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.761 -7.616 -11.923 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.820 -7.882 -10.192 1.00 0.00 H new ATOM 0 HD2 ARG A 424 1.798 -9.370 -10.392 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.847 -9.158 -12.130 1.00 0.00 H new ATOM 0 HE ARG A 424 3.639 -10.816 -10.500 1.00 0.00 H new ATOM 0 HH11 ARG A 424 3.141 -9.153 -13.574 1.00 0.00 H new ATOM 0 HH12 ARG A 424 4.280 -10.183 -14.447 1.00 0.00 H new ATOM 0 HH21 ARG A 424 5.102 -12.133 -11.629 1.00 0.00 H new ATOM 0 HH22 ARG A 424 5.386 -11.862 -13.351 1.00 0.00 H new ATOM 315 N PRO A 425 0.695 -4.508 -12.574 1.00 0.00 N ATOM 316 CA PRO A 425 -0.473 -3.662 -12.835 1.00 0.00 C ATOM 317 C PRO A 425 -1.643 -3.989 -11.915 1.00 0.00 C ATOM 318 O PRO A 425 -2.268 -3.094 -11.347 1.00 0.00 O ATOM 319 CB PRO A 425 -0.828 -3.986 -14.288 1.00 0.00 C ATOM 320 CG PRO A 425 -0.293 -5.358 -14.512 1.00 0.00 C ATOM 321 CD PRO A 425 0.946 -5.463 -13.667 1.00 0.00 C ATOM 0 HA PRO A 425 -0.260 -2.608 -12.659 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.905 -3.950 -14.450 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.378 -3.269 -14.975 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.025 -6.114 -14.227 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.062 -5.520 -15.565 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.091 -6.476 -13.291 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.841 -5.202 -14.232 1.00 0.00 H new ATOM 329 N ASP A 426 -1.935 -5.278 -11.772 1.00 0.00 N ATOM 330 CA ASP A 426 -3.030 -5.724 -10.918 1.00 0.00 C ATOM 331 C ASP A 426 -2.757 -5.378 -9.458 1.00 0.00 C ATOM 332 O ASP A 426 -3.666 -5.001 -8.717 1.00 0.00 O ATOM 333 CB ASP A 426 -3.240 -7.231 -11.068 1.00 0.00 C ATOM 334 CG ASP A 426 -3.897 -7.596 -12.385 1.00 0.00 C ATOM 335 OD1 ASP A 426 -5.068 -7.214 -12.590 1.00 0.00 O ATOM 336 OD2 ASP A 426 -3.240 -8.265 -13.211 1.00 0.00 O ATOM 0 H ASP A 426 -1.429 -6.032 -12.236 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.936 -5.206 -11.231 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.278 -7.738 -10.992 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.857 -7.593 -10.245 1.00 0.00 H new ATOM 341 N HIS A 427 -1.498 -5.510 -9.049 1.00 0.00 N ATOM 342 CA HIS A 427 -1.105 -5.212 -7.677 1.00 0.00 C ATOM 343 C HIS A 427 -1.476 -3.780 -7.304 1.00 0.00 C ATOM 344 O HIS A 427 -2.145 -3.542 -6.297 1.00 0.00 O ATOM 345 CB HIS A 427 0.398 -5.425 -7.497 1.00 0.00 C ATOM 346 CG HIS A 427 0.800 -6.868 -7.471 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.108 -7.287 -7.583 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.056 -7.991 -7.342 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.152 -8.606 -7.526 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.920 -9.058 -7.379 1.00 0.00 N ATOM 0 H HIS A 427 -0.734 -5.821 -9.649 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.642 -5.892 -7.016 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.927 -4.924 -8.307 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.715 -4.951 -6.568 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.017 -8.039 -7.231 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.044 -9.212 -7.589 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.653 -10.040 -7.305 1.00 0.00 H new ATOM 358 N LEU A 428 -1.038 -2.828 -8.121 1.00 0.00 N ATOM 359 CA LEU A 428 -1.323 -1.419 -7.877 1.00 0.00 C ATOM 360 C LEU A 428 -2.826 -1.158 -7.885 1.00 0.00 C ATOM 361 O LEU A 428 -3.349 -0.463 -7.015 1.00 0.00 O ATOM 362 CB LEU A 428 -0.637 -0.549 -8.933 1.00 0.00 C ATOM 363 CG LEU A 428 -1.238 0.840 -9.151 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.134 1.672 -7.883 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.548 1.543 -10.311 1.00 0.00 C ATOM 0 H LEU A 428 -0.484 -3.007 -8.958 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.933 -1.160 -6.893 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.410 -0.430 -8.653 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.654 -1.084 -9.883 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.293 0.724 -9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.567 2.657 -8.058 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.675 1.176 -7.077 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.086 1.781 -7.604 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.988 2.530 -10.452 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.515 1.648 -10.093 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.676 0.956 -11.220 1.00 0.00 H new ATOM 377 N ASN A 429 -3.514 -1.722 -8.872 1.00 0.00 N ATOM 378 CA ASN A 429 -4.957 -1.552 -8.991 1.00 0.00 C ATOM 379 C ASN A 429 -5.651 -1.838 -7.663 1.00 0.00 C ATOM 380 O ASN A 429 -6.425 -1.021 -7.166 1.00 0.00 O ATOM 381 CB ASN A 429 -5.512 -2.475 -10.078 1.00 0.00 C ATOM 382 CG ASN A 429 -4.840 -2.259 -11.420 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.533 -3.213 -12.134 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.607 -0.999 -11.768 1.00 0.00 N ATOM 0 H ASN A 429 -3.096 -2.300 -9.601 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.154 -0.516 -9.267 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.380 -3.513 -9.772 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.584 -2.307 -10.181 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.156 -0.791 -12.659 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.879 -0.239 -11.144 1.00 0.00 H new ATOM 391 N GLY A 430 -5.366 -3.004 -7.091 1.00 0.00 N ATOM 392 CA GLY A 430 -5.970 -3.377 -5.825 1.00 0.00 C ATOM 393 C GLY A 430 -5.851 -2.284 -4.782 1.00 0.00 C ATOM 394 O GLY A 430 -6.805 -2.002 -4.056 1.00 0.00 O ATOM 0 H GLY A 430 -4.728 -3.697 -7.482 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.023 -3.611 -5.983 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.494 -4.284 -5.452 1.00 0.00 H new ATOM 398 N HIS A 431 -4.676 -1.668 -4.704 1.00 0.00 N ATOM 399 CA HIS A 431 -4.435 -0.600 -3.740 1.00 0.00 C ATOM 400 C HIS A 431 -5.339 0.597 -4.018 1.00 0.00 C ATOM 401 O HIS A 431 -5.862 1.220 -3.093 1.00 0.00 O ATOM 402 CB HIS A 431 -2.969 -0.167 -3.783 1.00 0.00 C ATOM 403 CG HIS A 431 -2.748 1.245 -3.336 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.603 1.601 -2.011 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.646 2.393 -4.046 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.423 2.907 -1.926 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.445 3.411 -3.147 1.00 0.00 N ATOM 0 H HIS A 431 -3.876 -1.890 -5.296 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.664 -0.983 -2.746 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.383 -0.835 -3.152 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.595 -0.280 -4.801 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.630 0.957 -1.221 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.711 2.490 -5.120 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.282 3.467 -1.014 1.00 0.00 H new ATOM 415 N ILE A 432 -5.518 0.913 -5.296 1.00 0.00 N ATOM 416 CA ILE A 432 -6.359 2.035 -5.695 1.00 0.00 C ATOM 417 C ILE A 432 -7.838 1.694 -5.543 1.00 0.00 C ATOM 418 O ILE A 432 -8.693 2.580 -5.535 1.00 0.00 O ATOM 419 CB ILE A 432 -6.087 2.453 -7.152 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.582 2.552 -7.405 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.770 3.777 -7.459 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.233 3.032 -8.796 1.00 0.00 C ATOM 0 H ILE A 432 -5.092 0.408 -6.073 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.110 2.866 -5.035 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.498 1.692 -7.816 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.143 3.231 -6.674 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.129 1.574 -7.243 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.569 4.059 -8.492 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.845 3.674 -7.314 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.386 4.548 -6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.149 3.078 -8.904 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.642 2.341 -9.533 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.656 4.024 -8.955 1.00 0.00 H new ATOM 434 N LYS A 433 -8.133 0.404 -5.420 1.00 0.00 N ATOM 435 CA LYS A 433 -9.508 -0.055 -5.265 1.00 0.00 C ATOM 436 C LYS A 433 -9.755 -0.563 -3.848 1.00 0.00 C ATOM 437 O LYS A 433 -10.870 -0.956 -3.506 1.00 0.00 O ATOM 438 CB LYS A 433 -9.814 -1.162 -6.276 1.00 0.00 C ATOM 439 CG LYS A 433 -11.057 -1.968 -5.937 1.00 0.00 C ATOM 440 CD LYS A 433 -11.558 -2.751 -7.139 1.00 0.00 C ATOM 441 CE LYS A 433 -12.373 -1.873 -8.076 1.00 0.00 C ATOM 442 NZ LYS A 433 -12.953 -2.654 -9.204 1.00 0.00 N ATOM 0 H LYS A 433 -7.438 -0.342 -5.425 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.171 0.791 -5.450 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.938 -0.717 -7.263 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.959 -1.836 -6.335 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.835 -2.655 -5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.842 -1.298 -5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -10.710 -3.172 -7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -12.168 -3.588 -6.800 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.176 -1.392 -7.517 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -11.740 -1.079 -8.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -13.501 -2.020 -9.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -12.186 -3.092 -9.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -13.577 -3.396 -8.828 1.00 0.00 H new ATOM 456 N GLN A 434 -8.708 -0.551 -3.029 1.00 0.00 N ATOM 457 CA GLN A 434 -8.813 -1.010 -1.649 1.00 0.00 C ATOM 458 C GLN A 434 -8.499 0.119 -0.674 1.00 0.00 C ATOM 459 O GLN A 434 -8.959 0.114 0.468 1.00 0.00 O ATOM 460 CB GLN A 434 -7.867 -2.187 -1.407 1.00 0.00 C ATOM 461 CG GLN A 434 -7.884 -2.699 0.024 1.00 0.00 C ATOM 462 CD GLN A 434 -9.212 -3.324 0.404 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.148 -2.630 0.800 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.301 -4.644 0.284 1.00 0.00 N ATOM 0 H GLN A 434 -7.778 -0.229 -3.297 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.839 -1.337 -1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.136 -3.002 -2.079 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.852 -1.885 -1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.090 -3.435 0.152 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.667 -1.875 0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.500 -5.181 -0.048 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.170 -5.120 0.524 1.00 0.00 H new ATOM 473 N VAL A 435 -7.711 1.087 -1.132 1.00 0.00 N ATOM 474 CA VAL A 435 -7.335 2.224 -0.300 1.00 0.00 C ATOM 475 C VAL A 435 -7.896 3.525 -0.862 1.00 0.00 C ATOM 476 O VAL A 435 -8.293 4.418 -0.112 1.00 0.00 O ATOM 477 CB VAL A 435 -5.804 2.349 -0.178 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.435 3.364 0.893 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.182 0.993 0.122 1.00 0.00 C ATOM 0 H VAL A 435 -7.321 1.106 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.758 2.046 0.689 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.408 2.702 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.350 3.439 0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.849 4.337 0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.841 3.044 1.853 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.100 1.099 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.582 0.609 1.060 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.418 0.298 -0.684 1.00 0.00 H new ATOM 489 N HIS A 436 -7.927 3.627 -2.187 1.00 0.00 N ATOM 490 CA HIS A 436 -8.442 4.819 -2.851 1.00 0.00 C ATOM 491 C HIS A 436 -9.869 4.595 -3.341 1.00 0.00 C ATOM 492 O HIS A 436 -10.382 5.356 -4.163 1.00 0.00 O ATOM 493 CB HIS A 436 -7.541 5.204 -4.025 1.00 0.00 C ATOM 494 CG HIS A 436 -6.177 5.662 -3.609 1.00 0.00 C ATOM 495 ND1 HIS A 436 -5.969 6.701 -2.727 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.949 5.215 -3.959 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.671 6.874 -2.553 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.030 5.985 -3.290 1.00 0.00 N ATOM 0 H HIS A 436 -7.601 2.898 -2.822 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.450 5.633 -2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.440 4.347 -4.691 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.023 5.997 -4.597 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.703 7.250 -2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.732 4.404 -4.638 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.212 7.616 -1.916 1.00 0.00 H new