USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 329 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 447 CYS SG : rot -129:sc= -0.214 USER MOD Set 1.2: A 452 CYS SG : rot 137:sc= 0.512 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 0.199 K(o=-4.8,f=-19!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.567 K(o=-4.8,f=-9.2!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -4.77 K(o=-4.8,f=-25!) USER MOD Set 2.1: A 435 CYS SG : rot 161:sc= 0.42! USER MOD Set 2.2: A 438 CYS SG : rot -76:sc= 0.133 USER MOD Set 2.3: A 457 CYS SG : rot -142:sc= 1.7! USER MOD Set 2.4: A 460 CYS SG : rot 94:sc= -1.29 USER MOD Single : A 436 HIS : no HD1:sc= -0.248 X(o=-0.25,f=-0.0049) USER MOD Single : A 439 SER OG : rot 180:sc= 0 USER MOD Single : A 440 SER OG : rot 73:sc= 0.164 USER MOD Single : A 441 GLN : amide:sc= 1.45 K(o=1.5,f=-4.5!) USER MOD Single : A 450 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.6) USER MOD Single : A 454 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 SER OG : rot -90:sc= 0.14 USER MOD Single : A 462 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.089) USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 467 MET CE :methyl 161:sc= -0.0522 (180deg=-0.432) USER MOD Single : A 474 SER OG : rot -162:sc= 0.648 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 8.136 -9.975 5.599 1.00 0.00 N ATOM 127 CA LEU A 434 6.688 -9.819 5.657 1.00 0.00 C ATOM 128 C LEU A 434 6.280 -8.361 5.427 1.00 0.00 C ATOM 129 O LEU A 434 7.125 -7.475 5.302 1.00 0.00 O ATOM 130 CB LEU A 434 6.137 -10.275 7.016 1.00 0.00 C ATOM 131 CG LEU A 434 6.406 -11.721 7.444 1.00 0.00 C ATOM 132 CD1 LEU A 434 6.233 -12.694 6.286 1.00 0.00 C ATOM 133 CD2 LEU A 434 7.791 -11.877 8.057 1.00 0.00 C ATOM 0 HA LEU A 434 6.269 -10.442 4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 434 6.547 -9.617 7.782 1.00 0.00 H new ATOM 0 HB3 LEU A 434 5.058 -10.123 7.009 1.00 0.00 H new ATOM 0 HG LEU A 434 5.665 -11.963 8.206 1.00 0.00 H new ATOM 0 HD11 LEU A 434 6.433 -13.709 6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 434 5.212 -12.633 5.909 1.00 0.00 H new ATOM 0 HD13 LEU A 434 6.930 -12.438 5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.945 -12.916 8.348 1.00 0.00 H new ATOM 0 HD22 LEU A 434 8.547 -11.589 7.326 1.00 0.00 H new ATOM 0 HD23 LEU A 434 7.874 -11.238 8.936 1.00 0.00 H new ATOM 145 N CYS A 435 4.966 -8.128 5.374 1.00 0.00 N ATOM 146 CA CYS A 435 4.391 -6.792 5.323 1.00 0.00 C ATOM 147 C CYS A 435 4.952 -5.943 6.467 1.00 0.00 C ATOM 148 O CYS A 435 5.159 -6.447 7.572 1.00 0.00 O ATOM 149 CB CYS A 435 2.874 -6.937 5.437 1.00 0.00 C ATOM 150 SG CYS A 435 2.090 -5.309 5.515 1.00 0.00 S ATOM 0 H CYS A 435 4.269 -8.873 5.365 1.00 0.00 H new ATOM 0 HA CYS A 435 4.643 -6.292 4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 435 2.490 -7.492 4.581 1.00 0.00 H new ATOM 0 HB3 CYS A 435 2.623 -7.512 6.328 1.00 0.00 H new ATOM 0 HG CYS A 435 0.833 -5.417 5.200 1.00 0.00 H new ATOM 155 N HIS A 436 5.195 -4.655 6.209 1.00 0.00 N ATOM 156 CA HIS A 436 5.842 -3.775 7.173 1.00 0.00 C ATOM 157 C HIS A 436 4.862 -3.169 8.180 1.00 0.00 C ATOM 158 O HIS A 436 5.282 -2.405 9.046 1.00 0.00 O ATOM 159 CB HIS A 436 6.624 -2.685 6.433 1.00 0.00 C ATOM 160 CG HIS A 436 7.893 -3.184 5.789 1.00 0.00 C ATOM 161 ND1 HIS A 436 9.156 -2.604 5.943 1.00 0.00 N ATOM 162 CD2 HIS A 436 8.002 -4.266 4.966 1.00 0.00 C ATOM 163 CE1 HIS A 436 9.993 -3.357 5.208 1.00 0.00 C ATOM 164 NE2 HIS A 436 9.329 -4.362 4.614 1.00 0.00 N ATOM 0 H HIS A 436 4.949 -4.200 5.330 1.00 0.00 H new ATOM 0 HA HIS A 436 6.533 -4.381 7.759 1.00 0.00 H new ATOM 0 HB2 HIS A 436 5.985 -2.248 5.666 1.00 0.00 H new ATOM 0 HB3 HIS A 436 6.871 -1.888 7.134 1.00 0.00 H new ATOM 0 HD2 HIS A 436 7.202 -4.920 4.652 1.00 0.00 H new ATOM 0 HE1 HIS A 436 11.053 -3.178 5.109 1.00 0.00 H new ATOM 0 HE2 HIS A 436 9.737 -5.073 4.007 1.00 0.00 H new ATOM 172 N ILE A 437 3.570 -3.496 8.085 1.00 0.00 N ATOM 173 CA ILE A 437 2.563 -2.947 8.989 1.00 0.00 C ATOM 174 C ILE A 437 1.875 -4.046 9.798 1.00 0.00 C ATOM 175 O ILE A 437 1.296 -3.756 10.845 1.00 0.00 O ATOM 176 CB ILE A 437 1.534 -2.155 8.170 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.196 -1.098 7.276 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.510 -1.480 9.089 1.00 0.00 C ATOM 179 CD1 ILE A 437 2.905 0.004 8.068 1.00 0.00 C ATOM 0 H ILE A 437 3.199 -4.141 7.387 1.00 0.00 H new ATOM 0 HA ILE A 437 3.056 -2.285 9.701 1.00 0.00 H new ATOM 0 HB ILE A 437 1.027 -2.873 7.526 1.00 0.00 H new ATOM 0 HG12 ILE A 437 2.917 -1.586 6.620 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.438 -0.646 6.636 1.00 0.00 H new ATOM 0 HG21 ILE A 437 -0.209 -0.925 8.487 1.00 0.00 H new ATOM 0 HG22 ILE A 437 -0.013 -2.239 9.670 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.023 -0.795 9.765 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.352 0.719 7.377 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.183 0.517 8.704 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.685 -0.438 8.688 1.00 0.00 H new ATOM 191 N CYS A 438 1.931 -5.298 9.330 1.00 0.00 N ATOM 192 CA CYS A 438 1.258 -6.400 10.001 1.00 0.00 C ATOM 193 C CYS A 438 2.134 -7.648 10.118 1.00 0.00 C ATOM 194 O CYS A 438 1.839 -8.516 10.937 1.00 0.00 O ATOM 195 CB CYS A 438 -0.046 -6.698 9.253 1.00 0.00 C ATOM 196 SG CYS A 438 0.302 -7.110 7.523 1.00 0.00 S ATOM 0 H CYS A 438 2.438 -5.567 8.487 1.00 0.00 H new ATOM 0 HA CYS A 438 1.041 -6.102 11.027 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.568 -7.526 9.733 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.707 -5.833 9.302 1.00 0.00 H new ATOM 0 HG CYS A 438 0.580 -6.024 6.866 1.00 0.00 H new ATOM 201 N SER A 439 3.198 -7.740 9.312 1.00 0.00 N ATOM 202 CA SER A 439 4.143 -8.854 9.316 1.00 0.00 C ATOM 203 C SER A 439 3.486 -10.232 9.457 1.00 0.00 C ATOM 204 O SER A 439 3.987 -11.100 10.168 1.00 0.00 O ATOM 205 CB SER A 439 5.277 -8.636 10.318 1.00 0.00 C ATOM 206 OG SER A 439 4.780 -8.285 11.598 1.00 0.00 O ATOM 0 H SER A 439 3.428 -7.023 8.624 1.00 0.00 H new ATOM 0 HA SER A 439 4.589 -8.862 8.321 1.00 0.00 H new ATOM 0 HB2 SER A 439 5.875 -9.544 10.395 1.00 0.00 H new ATOM 0 HB3 SER A 439 5.938 -7.849 9.955 1.00 0.00 H new ATOM 0 HG SER A 439 5.530 -8.154 12.215 1.00 0.00 H new ATOM 212 N SER A 440 2.360 -10.426 8.772 1.00 0.00 N ATOM 213 CA SER A 440 1.599 -11.669 8.773 1.00 0.00 C ATOM 214 C SER A 440 1.343 -12.167 7.354 1.00 0.00 C ATOM 215 O SER A 440 0.718 -13.209 7.167 1.00 0.00 O ATOM 216 CB SER A 440 0.279 -11.433 9.496 1.00 0.00 C ATOM 217 OG SER A 440 0.493 -11.346 10.889 1.00 0.00 O ATOM 0 H SER A 440 1.943 -9.702 8.186 1.00 0.00 H new ATOM 0 HA SER A 440 2.176 -12.437 9.287 1.00 0.00 H new ATOM 0 HB2 SER A 440 -0.183 -10.514 9.134 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.414 -12.246 9.277 1.00 0.00 H new ATOM 0 HG SER A 440 0.925 -10.492 11.101 1.00 0.00 H new ATOM 223 N GLN A 441 1.825 -11.426 6.355 1.00 0.00 N ATOM 224 CA GLN A 441 1.690 -11.769 4.948 1.00 0.00 C ATOM 225 C GLN A 441 3.030 -11.560 4.243 1.00 0.00 C ATOM 226 O GLN A 441 3.866 -10.808 4.739 1.00 0.00 O ATOM 227 CB GLN A 441 0.604 -10.906 4.309 1.00 0.00 C ATOM 228 CG GLN A 441 -0.805 -11.298 4.756 1.00 0.00 C ATOM 229 CD GLN A 441 -1.234 -12.647 4.191 1.00 0.00 C ATOM 230 OE1 GLN A 441 -1.815 -12.719 3.113 1.00 0.00 O ATOM 231 NE2 GLN A 441 -0.948 -13.733 4.905 1.00 0.00 N ATOM 0 H GLN A 441 2.330 -10.553 6.510 1.00 0.00 H new ATOM 0 HA GLN A 441 1.402 -12.816 4.850 1.00 0.00 H new ATOM 0 HB2 GLN A 441 0.782 -9.861 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 441 0.672 -10.989 3.224 1.00 0.00 H new ATOM 0 HG2 GLN A 441 -0.842 -11.334 5.845 1.00 0.00 H new ATOM 0 HG3 GLN A 441 -1.512 -10.531 4.438 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -0.464 -13.643 5.798 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -1.213 -14.655 4.559 1.00 0.00 H new ATOM 240 N PRO A 442 3.245 -12.217 3.096 1.00 0.00 N ATOM 241 CA PRO A 442 4.519 -12.263 2.387 1.00 0.00 C ATOM 242 C PRO A 442 5.031 -10.912 1.885 1.00 0.00 C ATOM 243 O PRO A 442 6.118 -10.859 1.314 1.00 0.00 O ATOM 244 CB PRO A 442 4.286 -13.201 1.197 1.00 0.00 C ATOM 245 CG PRO A 442 3.085 -14.043 1.613 1.00 0.00 C ATOM 246 CD PRO A 442 2.262 -13.041 2.413 1.00 0.00 C ATOM 0 HA PRO A 442 5.291 -12.602 3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 442 4.083 -12.642 0.283 1.00 0.00 H new ATOM 0 HB3 PRO A 442 5.160 -13.823 1.003 1.00 0.00 H new ATOM 0 HG2 PRO A 442 2.537 -14.427 0.752 1.00 0.00 H new ATOM 0 HG3 PRO A 442 3.378 -14.904 2.214 1.00 0.00 H new ATOM 0 HD2 PRO A 442 1.626 -12.441 1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 442 1.606 -13.545 3.123 1.00 0.00 H new ATOM 254 N GLY A 443 4.277 -9.825 2.081 1.00 0.00 N ATOM 255 CA GLY A 443 4.650 -8.520 1.548 1.00 0.00 C ATOM 256 C GLY A 443 4.717 -8.553 0.021 1.00 0.00 C ATOM 257 O GLY A 443 5.716 -8.117 -0.552 1.00 0.00 O ATOM 0 H GLY A 443 3.403 -9.828 2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.925 -7.771 1.868 1.00 0.00 H new ATOM 0 HA3 GLY A 443 5.617 -8.221 1.952 1.00 0.00 H new ATOM 261 N PRO A 444 3.676 -9.070 -0.654 1.00 0.00 N ATOM 262 CA PRO A 444 3.676 -9.315 -2.087 1.00 0.00 C ATOM 263 C PRO A 444 3.632 -8.026 -2.911 1.00 0.00 C ATOM 264 O PRO A 444 3.809 -8.083 -4.129 1.00 0.00 O ATOM 265 CB PRO A 444 2.419 -10.152 -2.335 1.00 0.00 C ATOM 266 CG PRO A 444 1.467 -9.646 -1.254 1.00 0.00 C ATOM 267 CD PRO A 444 2.408 -9.462 -0.068 1.00 0.00 C ATOM 0 HA PRO A 444 4.594 -9.816 -2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 444 2.017 -9.994 -3.336 1.00 0.00 H new ATOM 0 HB3 PRO A 444 2.616 -11.219 -2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.983 -8.712 -1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.675 -10.363 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 444 2.037 -8.699 0.616 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.506 -10.384 0.505 1.00 0.00 H new ATOM 275 N PHE A 445 3.403 -6.875 -2.273 1.00 0.00 N ATOM 276 CA PHE A 445 3.331 -5.604 -2.977 1.00 0.00 C ATOM 277 C PHE A 445 4.399 -4.629 -2.490 1.00 0.00 C ATOM 278 O PHE A 445 4.871 -4.717 -1.359 1.00 0.00 O ATOM 279 CB PHE A 445 1.935 -5.003 -2.822 1.00 0.00 C ATOM 280 CG PHE A 445 0.825 -5.894 -3.328 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.710 -6.168 -4.696 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.094 -6.449 -2.426 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.321 -6.994 -5.163 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.121 -7.279 -2.891 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.240 -7.548 -4.261 1.00 0.00 C ATOM 0 H PHE A 445 3.264 -6.804 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 445 3.523 -5.789 -4.034 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.760 -4.783 -1.769 1.00 0.00 H new ATOM 0 HB3 PHE A 445 1.898 -4.054 -3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.417 -5.742 -5.392 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.009 -6.236 -1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.408 -7.204 -6.219 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -1.822 -7.712 -2.193 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.038 -8.181 -4.621 1.00 0.00 H new ATOM 295 N PHE A 446 4.774 -3.696 -3.365 1.00 0.00 N ATOM 296 CA PHE A 446 5.719 -2.630 -3.085 1.00 0.00 C ATOM 297 C PHE A 446 5.317 -1.403 -3.905 1.00 0.00 C ATOM 298 O PHE A 446 4.702 -1.553 -4.963 1.00 0.00 O ATOM 299 CB PHE A 446 7.125 -3.109 -3.451 1.00 0.00 C ATOM 300 CG PHE A 446 8.223 -2.097 -3.208 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.869 -2.054 -1.968 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.601 -1.203 -4.223 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.896 -1.129 -1.742 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.630 -0.278 -3.998 1.00 0.00 C ATOM 305 CZ PHE A 446 10.277 -0.239 -2.756 1.00 0.00 C ATOM 0 H PHE A 446 4.413 -3.666 -4.318 1.00 0.00 H new ATOM 0 HA PHE A 446 5.713 -2.362 -2.028 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.347 -4.010 -2.879 1.00 0.00 H new ATOM 0 HB3 PHE A 446 7.135 -3.390 -4.504 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.575 -2.735 -1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.098 -1.228 -5.178 1.00 0.00 H new ATOM 0 HE1 PHE A 446 10.395 -1.101 -0.785 1.00 0.00 H new ATOM 0 HE2 PHE A 446 9.924 0.404 -4.782 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.068 0.475 -2.580 1.00 0.00 H new ATOM 315 N CYS A 447 5.656 -0.201 -3.434 1.00 0.00 N ATOM 316 CA CYS A 447 5.272 1.033 -4.103 1.00 0.00 C ATOM 317 C CYS A 447 6.497 1.905 -4.386 1.00 0.00 C ATOM 318 O CYS A 447 7.497 1.839 -3.670 1.00 0.00 O ATOM 319 CB CYS A 447 4.223 1.750 -3.258 1.00 0.00 C ATOM 320 SG CYS A 447 3.386 2.994 -4.267 1.00 0.00 S ATOM 0 H CYS A 447 6.201 -0.061 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 447 4.830 0.808 -5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.499 1.033 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.695 2.222 -2.396 1.00 0.00 H new ATOM 0 HG CYS A 447 3.404 4.138 -3.649 1.00 0.00 H new ATOM 325 N ARG A 448 6.415 2.726 -5.440 1.00 0.00 N ATOM 326 CA ARG A 448 7.544 3.488 -5.957 1.00 0.00 C ATOM 327 C ARG A 448 7.656 4.897 -5.376 1.00 0.00 C ATOM 328 O ARG A 448 8.651 5.576 -5.636 1.00 0.00 O ATOM 329 CB ARG A 448 7.440 3.538 -7.483 1.00 0.00 C ATOM 330 CG ARG A 448 7.550 2.124 -8.061 1.00 0.00 C ATOM 331 CD ARG A 448 7.337 2.128 -9.573 1.00 0.00 C ATOM 332 NE ARG A 448 5.948 2.466 -9.916 1.00 0.00 N ATOM 333 CZ ARG A 448 5.551 3.642 -10.405 1.00 0.00 C ATOM 334 NH1 ARG A 448 6.422 4.626 -10.624 1.00 0.00 N ATOM 335 NH2 ARG A 448 4.264 3.838 -10.677 1.00 0.00 N ATOM 0 H ARG A 448 5.550 2.877 -5.959 1.00 0.00 H new ATOM 0 HA ARG A 448 8.455 2.977 -5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 448 6.491 3.987 -7.777 1.00 0.00 H new ATOM 0 HB3 ARG A 448 8.231 4.169 -7.889 1.00 0.00 H new ATOM 0 HG2 ARG A 448 8.531 1.709 -7.830 1.00 0.00 H new ATOM 0 HG3 ARG A 448 6.811 1.477 -7.589 1.00 0.00 H new ATOM 0 HD2 ARG A 448 8.013 2.847 -10.036 1.00 0.00 H new ATOM 0 HD3 ARG A 448 7.586 1.148 -9.980 1.00 0.00 H new ATOM 0 HE ARG A 448 5.237 1.750 -9.770 1.00 0.00 H new ATOM 0 HH11 ARG A 448 7.411 4.487 -10.417 1.00 0.00 H new ATOM 0 HH12 ARG A 448 6.100 5.518 -10.998 1.00 0.00 H new ATOM 0 HH21 ARG A 448 3.588 3.092 -10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 448 3.953 4.734 -11.051 1.00 0.00 H new ATOM 349 N ASP A 449 6.670 5.354 -4.604 1.00 0.00 N ATOM 350 CA ASP A 449 6.707 6.690 -4.023 1.00 0.00 C ATOM 351 C ASP A 449 7.355 6.664 -2.642 1.00 0.00 C ATOM 352 O ASP A 449 7.392 5.630 -1.981 1.00 0.00 O ATOM 353 CB ASP A 449 5.297 7.267 -3.954 1.00 0.00 C ATOM 354 CG ASP A 449 4.798 7.713 -5.327 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.959 6.938 -6.296 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.252 8.836 -5.393 1.00 0.00 O ATOM 0 H ASP A 449 5.836 4.816 -4.368 1.00 0.00 H new ATOM 0 HA ASP A 449 7.314 7.332 -4.661 1.00 0.00 H new ATOM 0 HB2 ASP A 449 4.618 6.519 -3.546 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.285 8.115 -3.270 1.00 0.00 H new ATOM 361 N GLN A 450 7.869 7.818 -2.205 1.00 0.00 N ATOM 362 CA GLN A 450 8.610 7.932 -0.955 1.00 0.00 C ATOM 363 C GLN A 450 7.700 7.861 0.271 1.00 0.00 C ATOM 364 O GLN A 450 8.193 7.827 1.398 1.00 0.00 O ATOM 365 CB GLN A 450 9.382 9.257 -0.952 1.00 0.00 C ATOM 366 CG GLN A 450 10.350 9.365 -2.134 1.00 0.00 C ATOM 367 CD GLN A 450 11.469 8.327 -2.083 1.00 0.00 C ATOM 368 OE1 GLN A 450 11.662 7.642 -1.081 1.00 0.00 O ATOM 369 NE2 GLN A 450 12.221 8.201 -3.171 1.00 0.00 N ATOM 0 H GLN A 450 7.780 8.698 -2.713 1.00 0.00 H new ATOM 0 HA GLN A 450 9.296 7.087 -0.894 1.00 0.00 H new ATOM 0 HB2 GLN A 450 8.676 10.087 -0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 450 9.938 9.349 -0.019 1.00 0.00 H new ATOM 0 HG2 GLN A 450 9.794 9.247 -3.064 1.00 0.00 H new ATOM 0 HG3 GLN A 450 10.788 10.363 -2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 450 12.037 8.783 -3.988 1.00 0.00 H new ATOM 0 HE22 GLN A 450 12.982 7.522 -3.189 1.00 0.00 H new ATOM 378 N VAL A 451 6.380 7.834 0.067 1.00 0.00 N ATOM 379 CA VAL A 451 5.419 7.804 1.166 1.00 0.00 C ATOM 380 C VAL A 451 4.950 6.381 1.455 1.00 0.00 C ATOM 381 O VAL A 451 4.288 6.144 2.465 1.00 0.00 O ATOM 382 CB VAL A 451 4.246 8.740 0.856 1.00 0.00 C ATOM 383 CG1 VAL A 451 4.763 10.165 0.641 1.00 0.00 C ATOM 384 CG2 VAL A 451 3.487 8.292 -0.391 1.00 0.00 C ATOM 0 H VAL A 451 5.953 7.832 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 451 5.910 8.160 2.072 1.00 0.00 H new ATOM 0 HB VAL A 451 3.564 8.710 1.706 1.00 0.00 H new ATOM 0 HG11 VAL A 451 3.925 10.827 0.421 1.00 0.00 H new ATOM 0 HG12 VAL A 451 5.269 10.508 1.543 1.00 0.00 H new ATOM 0 HG13 VAL A 451 5.463 10.176 -0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 451 2.662 8.979 -0.581 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.162 8.290 -1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.094 7.287 -0.237 1.00 0.00 H new ATOM 394 N CYS A 452 5.290 5.433 0.576 1.00 0.00 N ATOM 395 CA CYS A 452 4.972 4.025 0.748 1.00 0.00 C ATOM 396 C CYS A 452 6.078 3.150 0.143 1.00 0.00 C ATOM 397 O CYS A 452 5.809 2.093 -0.424 1.00 0.00 O ATOM 398 CB CYS A 452 3.579 3.740 0.173 1.00 0.00 C ATOM 399 SG CYS A 452 3.365 4.511 -1.456 1.00 0.00 S ATOM 0 H CYS A 452 5.801 5.632 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 452 4.935 3.771 1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 452 3.431 2.663 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 452 2.818 4.114 0.857 1.00 0.00 H new ATOM 0 HG CYS A 452 2.771 3.676 -2.256 1.00 0.00 H new ATOM 404 N PHE A 453 7.333 3.600 0.266 1.00 0.00 N ATOM 405 CA PHE A 453 8.504 2.954 -0.318 1.00 0.00 C ATOM 406 C PHE A 453 8.912 1.666 0.413 1.00 0.00 C ATOM 407 O PHE A 453 10.098 1.360 0.516 1.00 0.00 O ATOM 408 CB PHE A 453 9.661 3.956 -0.370 1.00 0.00 C ATOM 409 CG PHE A 453 10.760 3.584 -1.343 1.00 0.00 C ATOM 410 CD1 PHE A 453 10.490 3.564 -2.719 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.046 3.264 -0.878 1.00 0.00 C ATOM 412 CE1 PHE A 453 11.502 3.226 -3.629 1.00 0.00 C ATOM 413 CE2 PHE A 453 13.057 2.925 -1.789 1.00 0.00 C ATOM 414 CZ PHE A 453 12.784 2.906 -3.166 1.00 0.00 C ATOM 0 H PHE A 453 7.563 4.445 0.789 1.00 0.00 H new ATOM 0 HA PHE A 453 8.241 2.644 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 453 9.267 4.935 -0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.090 4.050 0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 453 9.501 3.809 -3.078 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.256 3.279 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 453 11.292 3.213 -4.688 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.046 2.679 -1.431 1.00 0.00 H new ATOM 0 HZ PHE A 453 13.562 2.645 -3.868 1.00 0.00 H new ATOM 424 N LYS A 454 7.939 0.906 0.926 1.00 0.00 N ATOM 425 CA LYS A 454 8.178 -0.323 1.673 1.00 0.00 C ATOM 426 C LYS A 454 7.281 -1.436 1.140 1.00 0.00 C ATOM 427 O LYS A 454 6.380 -1.187 0.341 1.00 0.00 O ATOM 428 CB LYS A 454 7.901 -0.084 3.161 1.00 0.00 C ATOM 429 CG LYS A 454 8.834 0.956 3.787 1.00 0.00 C ATOM 430 CD LYS A 454 10.283 0.469 3.803 1.00 0.00 C ATOM 431 CE LYS A 454 11.169 1.521 4.468 1.00 0.00 C ATOM 432 NZ LYS A 454 12.581 1.096 4.484 1.00 0.00 N ATOM 0 H LYS A 454 6.950 1.135 0.830 1.00 0.00 H new ATOM 0 HA LYS A 454 9.219 -0.624 1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 454 6.868 0.242 3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 454 8.004 -1.026 3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 454 8.769 1.889 3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.510 1.171 4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 454 10.354 -0.475 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 454 10.625 0.281 2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 454 11.077 2.467 3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 454 10.827 1.696 5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 13.159 1.830 4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 12.669 0.205 5.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 12.912 0.953 3.508 1.00 0.00 H new ATOM 446 N TYR A 455 7.525 -2.671 1.585 1.00 0.00 N ATOM 447 CA TYR A 455 6.710 -3.806 1.180 1.00 0.00 C ATOM 448 C TYR A 455 5.444 -3.874 2.028 1.00 0.00 C ATOM 449 O TYR A 455 5.472 -3.577 3.222 1.00 0.00 O ATOM 450 CB TYR A 455 7.513 -5.101 1.278 1.00 0.00 C ATOM 451 CG TYR A 455 8.642 -5.181 0.277 1.00 0.00 C ATOM 452 CD1 TYR A 455 9.914 -4.693 0.604 1.00 0.00 C ATOM 453 CD2 TYR A 455 8.411 -5.745 -0.986 1.00 0.00 C ATOM 454 CE1 TYR A 455 10.959 -4.761 -0.333 1.00 0.00 C ATOM 455 CE2 TYR A 455 9.444 -5.814 -1.929 1.00 0.00 C ATOM 456 CZ TYR A 455 10.724 -5.323 -1.606 1.00 0.00 C ATOM 457 OH TYR A 455 11.734 -5.394 -2.519 1.00 0.00 O ATOM 0 H TYR A 455 8.283 -2.905 2.227 1.00 0.00 H new ATOM 0 HA TYR A 455 6.413 -3.676 0.139 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.922 -5.192 2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.843 -5.948 1.128 1.00 0.00 H new ATOM 0 HD1 TYR A 455 10.092 -4.263 1.579 1.00 0.00 H new ATOM 0 HD2 TYR A 455 7.432 -6.128 -1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 455 11.939 -4.384 -0.080 1.00 0.00 H new ATOM 0 HE2 TYR A 455 9.259 -6.243 -2.903 1.00 0.00 H new ATOM 0 HH TYR A 455 11.402 -5.809 -3.342 1.00 0.00 H new ATOM 467 N PHE A 456 4.333 -4.267 1.401 1.00 0.00 N ATOM 468 CA PHE A 456 3.038 -4.341 2.051 1.00 0.00 C ATOM 469 C PHE A 456 2.223 -5.504 1.497 1.00 0.00 C ATOM 470 O PHE A 456 2.551 -6.076 0.458 1.00 0.00 O ATOM 471 CB PHE A 456 2.270 -3.034 1.825 1.00 0.00 C ATOM 472 CG PHE A 456 2.958 -1.791 2.342 1.00 0.00 C ATOM 473 CD1 PHE A 456 3.143 -1.606 3.722 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.404 -0.820 1.440 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.778 -0.450 4.192 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.035 0.340 1.915 1.00 0.00 C ATOM 477 CZ PHE A 456 4.221 0.524 3.290 1.00 0.00 C ATOM 0 H PHE A 456 4.315 -4.544 0.419 1.00 0.00 H new ATOM 0 HA PHE A 456 3.197 -4.498 3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.092 -2.915 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.294 -3.116 2.303 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.796 -2.354 4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.263 -0.963 0.379 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.926 -0.310 5.253 1.00 0.00 H new ATOM 0 HE2 PHE A 456 4.377 1.091 1.219 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.706 1.417 3.655 1.00 0.00 H new ATOM 487 N CYS A 457 1.151 -5.847 2.212 1.00 0.00 N ATOM 488 CA CYS A 457 0.167 -6.827 1.794 1.00 0.00 C ATOM 489 C CYS A 457 -1.086 -6.103 1.307 1.00 0.00 C ATOM 490 O CYS A 457 -1.151 -4.876 1.364 1.00 0.00 O ATOM 491 CB CYS A 457 -0.111 -7.772 2.963 1.00 0.00 C ATOM 492 SG CYS A 457 -0.641 -6.811 4.406 1.00 0.00 S ATOM 0 H CYS A 457 0.944 -5.435 3.122 1.00 0.00 H new ATOM 0 HA CYS A 457 0.534 -7.429 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.883 -8.490 2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.785 -8.344 3.203 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.144 -7.338 5.485 1.00 0.00 H new ATOM 497 N ARG A 458 -2.090 -6.845 0.832 1.00 0.00 N ATOM 498 CA ARG A 458 -3.301 -6.243 0.285 1.00 0.00 C ATOM 499 C ARG A 458 -4.007 -5.362 1.314 1.00 0.00 C ATOM 500 O ARG A 458 -4.645 -4.377 0.948 1.00 0.00 O ATOM 501 CB ARG A 458 -4.229 -7.357 -0.219 1.00 0.00 C ATOM 502 CG ARG A 458 -4.787 -8.199 0.937 1.00 0.00 C ATOM 503 CD ARG A 458 -5.535 -9.422 0.410 1.00 0.00 C ATOM 504 NE ARG A 458 -4.626 -10.351 -0.274 1.00 0.00 N ATOM 505 CZ ARG A 458 -3.813 -11.207 0.352 1.00 0.00 C ATOM 506 NH1 ARG A 458 -3.782 -11.271 1.681 1.00 0.00 N ATOM 507 NH2 ARG A 458 -3.019 -12.011 -0.346 1.00 0.00 N ATOM 0 H ARG A 458 -2.085 -7.865 0.817 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.028 -5.594 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -5.054 -6.917 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -3.683 -8.001 -0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -3.972 -8.518 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.458 -7.591 1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -6.027 -9.934 1.237 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -6.318 -9.103 -0.278 1.00 0.00 H new ATOM 0 HE ARG A 458 -4.615 -10.342 -1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -4.384 -10.662 2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -3.156 -11.929 2.145 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -3.028 -11.977 -1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -2.401 -12.662 0.137 1.00 0.00 H new ATOM 521 N SER A 459 -3.897 -5.707 2.598 1.00 0.00 N ATOM 522 CA SER A 459 -4.554 -4.962 3.660 1.00 0.00 C ATOM 523 C SER A 459 -3.859 -3.625 3.861 1.00 0.00 C ATOM 524 O SER A 459 -4.487 -2.571 3.920 1.00 0.00 O ATOM 525 CB SER A 459 -4.436 -5.746 4.968 1.00 0.00 C ATOM 526 OG SER A 459 -5.343 -5.225 5.916 1.00 0.00 O ATOM 0 H SER A 459 -3.353 -6.506 2.924 1.00 0.00 H new ATOM 0 HA SER A 459 -5.598 -4.808 3.388 1.00 0.00 H new ATOM 0 HB2 SER A 459 -4.645 -6.801 4.791 1.00 0.00 H new ATOM 0 HB3 SER A 459 -3.418 -5.683 5.351 1.00 0.00 H new ATOM 0 HG SER A 459 -4.906 -4.515 6.431 1.00 0.00 H new ATOM 532 N CYS A 460 -2.532 -3.697 3.961 1.00 0.00 N ATOM 533 CA CYS A 460 -1.713 -2.560 4.311 1.00 0.00 C ATOM 534 C CYS A 460 -1.485 -1.662 3.092 1.00 0.00 C ATOM 535 O CYS A 460 -1.148 -0.488 3.242 1.00 0.00 O ATOM 536 CB CYS A 460 -0.425 -3.103 4.920 1.00 0.00 C ATOM 537 SG CYS A 460 -0.834 -4.273 6.248 1.00 0.00 S ATOM 0 H CYS A 460 -2.002 -4.554 3.799 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.203 -1.920 5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 460 0.172 -3.599 4.154 1.00 0.00 H new ATOM 0 HB3 CYS A 460 0.178 -2.285 5.314 1.00 0.00 H new ATOM 0 HG CYS A 460 -0.857 -5.482 5.770 1.00 0.00 H new ATOM 542 N TRP A 461 -1.675 -2.204 1.884 1.00 0.00 N ATOM 543 CA TRP A 461 -1.655 -1.400 0.682 1.00 0.00 C ATOM 544 C TRP A 461 -2.857 -0.465 0.691 1.00 0.00 C ATOM 545 O TRP A 461 -2.738 0.702 0.330 1.00 0.00 O ATOM 546 CB TRP A 461 -1.706 -2.303 -0.552 1.00 0.00 C ATOM 547 CG TRP A 461 -1.755 -1.550 -1.846 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.873 -1.100 -2.455 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.652 -1.139 -2.709 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.540 -0.420 -3.608 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.176 -0.393 -3.803 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.744 -1.302 -2.660 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.358 0.182 -4.784 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.572 -0.744 -3.649 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.029 0.002 -4.702 1.00 0.00 C ATOM 0 H TRP A 461 -1.844 -3.197 1.725 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.736 -0.815 0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.831 -2.953 -0.553 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.582 -2.948 -0.484 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.879 -1.250 -2.093 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.218 0.009 -4.237 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.186 -1.864 -1.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.790 0.755 -5.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.640 -0.892 -3.596 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.677 0.437 -5.448 1.00 0.00 H new ATOM 566 N HIS A 462 -4.024 -0.971 1.110 1.00 0.00 N ATOM 567 CA HIS A 462 -5.209 -0.134 1.191 1.00 0.00 C ATOM 568 C HIS A 462 -5.107 0.843 2.362 1.00 0.00 C ATOM 569 O HIS A 462 -5.856 1.814 2.408 1.00 0.00 O ATOM 570 CB HIS A 462 -6.459 -1.006 1.317 1.00 0.00 C ATOM 571 CG HIS A 462 -6.715 -1.844 0.093 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.500 -1.438 -1.229 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.200 -3.121 0.098 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.865 -2.487 -1.984 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.285 -3.508 -1.218 1.00 0.00 N ATOM 0 H HIS A 462 -4.164 -1.941 1.392 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.284 0.452 0.275 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.354 -1.660 2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.323 -0.368 1.502 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.464 -3.710 0.964 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.826 -2.507 -3.063 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.611 -4.414 -1.555 1.00 0.00 H new ATOM 583 N TRP A 463 -4.191 0.599 3.307 1.00 0.00 N ATOM 584 CA TRP A 463 -3.961 1.522 4.411 1.00 0.00 C ATOM 585 C TRP A 463 -2.952 2.611 4.041 1.00 0.00 C ATOM 586 O TRP A 463 -2.828 3.596 4.766 1.00 0.00 O ATOM 587 CB TRP A 463 -3.500 0.749 5.644 1.00 0.00 C ATOM 588 CG TRP A 463 -4.496 -0.202 6.229 1.00 0.00 C ATOM 589 CD1 TRP A 463 -5.827 -0.206 5.990 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.265 -1.297 7.169 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.428 -1.214 6.712 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.512 -1.916 7.466 1.00 0.00 C ATOM 593 CE3 TRP A 463 -3.125 -1.821 7.807 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.624 -2.991 8.353 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -3.225 -2.900 8.696 1.00 0.00 C ATOM 596 CH2 TRP A 463 -4.469 -3.484 8.974 1.00 0.00 C ATOM 0 H TRP A 463 -3.600 -0.232 3.324 1.00 0.00 H new ATOM 0 HA TRP A 463 -4.902 2.023 4.636 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.602 0.189 5.383 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.216 1.467 6.414 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.342 0.478 5.332 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.428 -1.416 6.691 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -2.157 -1.384 7.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -6.587 -3.435 8.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -2.335 -3.285 9.172 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -4.537 -4.311 9.665 1.00 0.00 H new ATOM 607 N ARG A 464 -2.231 2.444 2.922 1.00 0.00 N ATOM 608 CA ARG A 464 -1.301 3.450 2.412 1.00 0.00 C ATOM 609 C ARG A 464 -1.815 4.099 1.134 1.00 0.00 C ATOM 610 O ARG A 464 -1.159 4.988 0.597 1.00 0.00 O ATOM 611 CB ARG A 464 0.068 2.819 2.148 1.00 0.00 C ATOM 612 CG ARG A 464 0.814 2.503 3.446 1.00 0.00 C ATOM 613 CD ARG A 464 1.295 3.802 4.099 1.00 0.00 C ATOM 614 NE ARG A 464 1.953 3.524 5.384 1.00 0.00 N ATOM 615 CZ ARG A 464 3.137 4.013 5.762 1.00 0.00 C ATOM 616 NH1 ARG A 464 3.840 4.816 4.966 1.00 0.00 N ATOM 617 NH2 ARG A 464 3.630 3.703 6.957 1.00 0.00 N ATOM 0 H ARG A 464 -2.280 1.603 2.347 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.210 4.225 3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.060 1.903 1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 464 0.668 3.496 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 464 0.159 1.963 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 464 1.664 1.853 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.989 4.315 3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 464 0.449 4.472 4.255 1.00 0.00 H new ATOM 0 HE ARG A 464 1.467 2.910 6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 464 3.476 5.069 4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 464 4.742 5.178 5.275 1.00 0.00 H new ATOM 0 HH21 ARG A 464 3.104 3.093 7.583 1.00 0.00 H new ATOM 0 HH22 ARG A 464 4.534 4.075 7.248 1.00 0.00 H new ATOM 631 N HIS A 465 -2.976 3.668 0.637 1.00 0.00 N ATOM 632 CA HIS A 465 -3.528 4.194 -0.603 1.00 0.00 C ATOM 633 C HIS A 465 -5.033 4.456 -0.487 1.00 0.00 C ATOM 634 O HIS A 465 -5.725 4.556 -1.498 1.00 0.00 O ATOM 635 CB HIS A 465 -3.180 3.237 -1.744 1.00 0.00 C ATOM 636 CG HIS A 465 -1.696 2.988 -1.863 1.00 0.00 C ATOM 637 ND1 HIS A 465 -1.041 1.825 -1.536 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.743 3.866 -2.307 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.268 1.997 -1.781 1.00 0.00 C ATOM 640 NE2 HIS A 465 0.507 3.230 -2.262 1.00 0.00 N ATOM 0 H HIS A 465 -3.551 2.952 1.081 1.00 0.00 H new ATOM 0 HA HIS A 465 -3.081 5.165 -0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.692 2.288 -1.586 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -3.552 3.647 -2.683 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -1.474 0.977 -1.170 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.923 4.879 -2.637 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.027 1.246 -1.614 1.00 0.00 H new ATOM 648 N SER A 466 -5.545 4.570 0.745 1.00 0.00 N ATOM 649 CA SER A 466 -6.957 4.847 0.985 1.00 0.00 C ATOM 650 C SER A 466 -7.321 6.261 0.542 1.00 0.00 C ATOM 651 O SER A 466 -8.474 6.525 0.207 1.00 0.00 O ATOM 652 CB SER A 466 -7.254 4.707 2.475 1.00 0.00 C ATOM 653 OG SER A 466 -6.387 5.543 3.218 1.00 0.00 O ATOM 0 H SER A 466 -4.991 4.473 1.596 1.00 0.00 H new ATOM 0 HA SER A 466 -7.547 4.135 0.409 1.00 0.00 H new ATOM 0 HB2 SER A 466 -8.292 4.975 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.127 3.670 2.784 1.00 0.00 H new ATOM 0 HG SER A 466 -6.583 5.451 4.174 1.00 0.00 H new ATOM 659 N MET A 467 -6.345 7.169 0.543 1.00 0.00 N ATOM 660 CA MET A 467 -6.563 8.558 0.180 1.00 0.00 C ATOM 661 C MET A 467 -6.545 8.731 -1.336 1.00 0.00 C ATOM 662 O MET A 467 -5.898 7.963 -2.046 1.00 0.00 O ATOM 663 CB MET A 467 -5.516 9.437 0.864 1.00 0.00 C ATOM 664 CG MET A 467 -4.099 9.086 0.402 1.00 0.00 C ATOM 665 SD MET A 467 -2.790 9.924 1.330 1.00 0.00 S ATOM 666 CE MET A 467 -2.980 9.088 2.928 1.00 0.00 C ATOM 0 H MET A 467 -5.381 6.955 0.797 1.00 0.00 H new ATOM 0 HA MET A 467 -7.549 8.870 0.525 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.721 10.485 0.647 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.588 9.316 1.945 1.00 0.00 H new ATOM 0 HG2 MET A 467 -3.957 8.009 0.487 1.00 0.00 H new ATOM 0 HG3 MET A 467 -4.000 9.338 -0.654 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.071 9.216 3.516 1.00 0.00 H new ATOM 0 HE2 MET A 467 -3.824 9.520 3.466 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.160 8.026 2.764 1.00 0.00 H new ATOM 676 N GLU A 468 -7.259 9.742 -1.831 1.00 0.00 N ATOM 677 CA GLU A 468 -7.351 10.013 -3.258 1.00 0.00 C ATOM 678 C GLU A 468 -6.051 10.609 -3.812 1.00 0.00 C ATOM 679 O GLU A 468 -5.901 10.734 -5.024 1.00 0.00 O ATOM 680 CB GLU A 468 -8.548 10.932 -3.540 1.00 0.00 C ATOM 681 CG GLU A 468 -8.333 12.377 -3.072 1.00 0.00 C ATOM 682 CD GLU A 468 -8.119 12.488 -1.566 1.00 0.00 C ATOM 683 OE1 GLU A 468 -8.930 11.896 -0.817 1.00 0.00 O ATOM 684 OE2 GLU A 468 -7.146 13.165 -1.168 1.00 0.00 O ATOM 0 H GLU A 468 -7.788 10.393 -1.251 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.506 9.065 -3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -8.752 10.932 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -9.432 10.526 -3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -7.469 12.796 -3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -9.197 12.978 -3.356 1.00 0.00 H new ATOM 691 N GLY A 469 -5.117 10.975 -2.928 1.00 0.00 N ATOM 692 CA GLY A 469 -3.870 11.611 -3.328 1.00 0.00 C ATOM 693 C GLY A 469 -2.806 10.623 -3.804 1.00 0.00 C ATOM 694 O GLY A 469 -1.818 11.052 -4.399 1.00 0.00 O ATOM 0 H GLY A 469 -5.209 10.837 -1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -4.075 12.324 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -3.475 12.180 -2.486 1.00 0.00 H new ATOM 698 N LEU A 470 -2.987 9.316 -3.559 1.00 0.00 N ATOM 699 CA LEU A 470 -1.997 8.302 -3.924 1.00 0.00 C ATOM 700 C LEU A 470 -2.567 7.269 -4.899 1.00 0.00 C ATOM 701 O LEU A 470 -2.017 6.175 -5.036 1.00 0.00 O ATOM 702 CB LEU A 470 -1.428 7.617 -2.676 1.00 0.00 C ATOM 703 CG LEU A 470 -0.781 8.577 -1.676 1.00 0.00 C ATOM 704 CD1 LEU A 470 -0.169 7.766 -0.537 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.316 9.440 -2.290 1.00 0.00 C ATOM 0 H LEU A 470 -3.819 8.939 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 470 -1.184 8.817 -4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -2.230 7.074 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.688 6.879 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 470 -1.568 9.246 -1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.295 8.441 0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.949 7.189 -0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 470 0.585 7.088 -0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 470 0.732 10.097 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.104 8.799 -2.686 1.00 0.00 H new ATOM 0 HD23 LEU A 470 -0.103 10.041 -3.097 1.00 0.00 H new ATOM 717 N ARG A 471 -3.668 7.601 -5.580 1.00 0.00 N ATOM 718 CA ARG A 471 -4.314 6.686 -6.516 1.00 0.00 C ATOM 719 C ARG A 471 -3.530 6.554 -7.825 1.00 0.00 C ATOM 720 O ARG A 471 -3.948 5.827 -8.721 1.00 0.00 O ATOM 721 CB ARG A 471 -5.747 7.152 -6.790 1.00 0.00 C ATOM 722 CG ARG A 471 -6.575 7.243 -5.504 1.00 0.00 C ATOM 723 CD ARG A 471 -6.717 5.882 -4.816 1.00 0.00 C ATOM 724 NE ARG A 471 -7.534 5.993 -3.603 1.00 0.00 N ATOM 725 CZ ARG A 471 -8.870 5.934 -3.584 1.00 0.00 C ATOM 726 NH1 ARG A 471 -9.563 5.752 -4.706 1.00 0.00 N ATOM 727 NH2 ARG A 471 -9.528 6.056 -2.437 1.00 0.00 N ATOM 0 H ARG A 471 -4.131 8.506 -5.497 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.336 5.698 -6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -5.725 8.127 -7.277 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.227 6.461 -7.483 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -6.104 7.948 -4.819 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -7.564 7.637 -5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -7.173 5.168 -5.503 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -5.731 5.494 -4.561 1.00 0.00 H new ATOM 0 HE ARG A 471 -7.051 6.124 -2.714 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -9.075 5.655 -5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -10.582 5.709 -4.675 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -9.014 6.195 -1.567 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -10.547 6.011 -2.426 1.00 0.00 H new ATOM 741 N HIS A 472 -2.396 7.254 -7.936 1.00 0.00 N ATOM 742 CA HIS A 472 -1.535 7.203 -9.110 1.00 0.00 C ATOM 743 C HIS A 472 -0.471 6.113 -8.977 1.00 0.00 C ATOM 744 O HIS A 472 0.308 5.897 -9.905 1.00 0.00 O ATOM 745 CB HIS A 472 -0.901 8.582 -9.310 1.00 0.00 C ATOM 746 CG HIS A 472 -0.031 8.998 -8.150 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.493 9.407 -6.897 1.00 0.00 N ATOM 748 CD2 HIS A 472 1.332 9.026 -8.159 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.611 9.671 -6.178 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.716 9.456 -6.910 1.00 0.00 N ATOM 0 H HIS A 472 -2.052 7.876 -7.204 1.00 0.00 H new ATOM 0 HA HIS A 472 -2.131 6.947 -9.986 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -0.304 8.574 -10.222 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -1.689 9.322 -9.452 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.980 8.763 -8.982 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.610 10.010 -5.152 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.677 9.589 -6.594 1.00 0.00 H new ATOM 758 N HIS A 473 -0.427 5.428 -7.830 1.00 0.00 N ATOM 759 CA HIS A 473 0.542 4.379 -7.563 1.00 0.00 C ATOM 760 C HIS A 473 0.188 3.087 -8.291 1.00 0.00 C ATOM 761 O HIS A 473 -0.944 2.901 -8.740 1.00 0.00 O ATOM 762 CB HIS A 473 0.624 4.138 -6.056 1.00 0.00 C ATOM 763 CG HIS A 473 1.171 5.304 -5.273 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.390 5.317 -3.891 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.533 6.516 -5.789 1.00 0.00 C ATOM 766 CE1 HIS A 473 1.857 6.546 -3.614 1.00 0.00 C ATOM 767 NE2 HIS A 473 1.958 7.278 -4.732 1.00 0.00 N ATOM 0 H HIS A 473 -1.073 5.593 -7.058 1.00 0.00 H new ATOM 0 HA HIS A 473 1.513 4.704 -7.936 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.372 3.899 -5.683 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.251 3.265 -5.872 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.229 4.555 -3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.492 6.815 -6.826 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.116 6.896 -2.626 1.00 0.00 H new ATOM 775 N SER A 474 1.172 2.191 -8.402 1.00 0.00 N ATOM 776 CA SER A 474 1.010 0.881 -9.008 1.00 0.00 C ATOM 777 C SER A 474 1.877 -0.131 -8.266 1.00 0.00 C ATOM 778 O SER A 474 2.929 0.230 -7.737 1.00 0.00 O ATOM 779 CB SER A 474 1.379 0.937 -10.491 1.00 0.00 C ATOM 780 OG SER A 474 2.707 1.381 -10.655 1.00 0.00 O ATOM 0 H SER A 474 2.119 2.366 -8.065 1.00 0.00 H new ATOM 0 HA SER A 474 -0.032 0.570 -8.933 1.00 0.00 H new ATOM 0 HB2 SER A 474 1.262 -0.050 -10.938 1.00 0.00 H new ATOM 0 HB3 SER A 474 0.698 1.607 -11.016 1.00 0.00 H new ATOM 0 HG SER A 474 2.839 1.683 -11.578 1.00 0.00 H new ATOM 786 N PRO A 475 1.453 -1.399 -8.216 1.00 0.00 N ATOM 787 CA PRO A 475 2.155 -2.452 -7.507 1.00 0.00 C ATOM 788 C PRO A 475 3.478 -2.784 -8.191 1.00 0.00 C ATOM 789 O PRO A 475 3.653 -2.544 -9.386 1.00 0.00 O ATOM 790 CB PRO A 475 1.200 -3.647 -7.510 1.00 0.00 C ATOM 791 CG PRO A 475 0.379 -3.428 -8.781 1.00 0.00 C ATOM 792 CD PRO A 475 0.247 -1.910 -8.838 1.00 0.00 C ATOM 0 HA PRO A 475 2.416 -2.157 -6.491 1.00 0.00 H new ATOM 0 HB2 PRO A 475 1.739 -4.594 -7.536 1.00 0.00 H new ATOM 0 HB3 PRO A 475 0.570 -3.663 -6.620 1.00 0.00 H new ATOM 0 HG2 PRO A 475 0.884 -3.824 -9.662 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -0.593 -3.917 -8.724 1.00 0.00 H new ATOM 0 HD2 PRO A 475 0.157 -1.561 -9.867 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -0.643 -1.572 -8.307 1.00 0.00 H new ATOM 800 N LEU A 476 4.412 -3.339 -7.416 1.00 0.00 N ATOM 801 CA LEU A 476 5.733 -3.706 -7.896 1.00 0.00 C ATOM 802 C LEU A 476 6.217 -4.954 -7.159 1.00 0.00 C ATOM 803 O LEU A 476 5.705 -5.274 -6.085 1.00 0.00 O ATOM 804 CB LEU A 476 6.681 -2.522 -7.657 1.00 0.00 C ATOM 805 CG LEU A 476 7.932 -2.570 -8.545 1.00 0.00 C ATOM 806 CD1 LEU A 476 7.573 -2.220 -9.986 1.00 0.00 C ATOM 807 CD2 LEU A 476 8.956 -1.552 -8.045 1.00 0.00 C ATOM 0 H LEU A 476 4.265 -3.546 -6.428 1.00 0.00 H new ATOM 0 HA LEU A 476 5.706 -3.934 -8.962 1.00 0.00 H new ATOM 0 HB2 LEU A 476 6.145 -1.591 -7.843 1.00 0.00 H new ATOM 0 HB3 LEU A 476 6.985 -2.512 -6.610 1.00 0.00 H new ATOM 0 HG LEU A 476 8.345 -3.578 -8.503 1.00 0.00 H new ATOM 0 HD11 LEU A 476 8.470 -2.258 -10.604 1.00 0.00 H new ATOM 0 HD12 LEU A 476 6.842 -2.935 -10.363 1.00 0.00 H new ATOM 0 HD13 LEU A 476 7.150 -1.216 -10.022 1.00 0.00 H new ATOM 0 HD21 LEU A 476 9.843 -1.588 -8.677 1.00 0.00 H new ATOM 0 HD22 LEU A 476 8.524 -0.552 -8.083 1.00 0.00 H new ATOM 0 HD23 LEU A 476 9.233 -1.789 -7.018 1.00 0.00 H new