USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=16 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 -145:sc=0.000509 USER MOD Set 1.2: A 452 CYS SG : rot -153:sc= 1.84 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 1.32 K(o=1.7,f=-17!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= 0.358 K(o=1.7,f=-4.3!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -1.87 K(o=1.7,f=-14!) USER MOD Set 2.1: A 435 CYS SG : rot -177:sc= 0.132! USER MOD Set 2.2: A 438 CYS SG : rot -16:sc= -1.02! USER MOD Set 2.3: A 457 CYS SG : rot -25:sc= -1.66! USER MOD Set 2.4: A 460 CYS SG : rot -164:sc= 0.0298! USER MOD Single : A 436 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.1) USER MOD Single : A 439 SER OG : rot 180:sc= -0.101 USER MOD Single : A 440 SER OG : rot 49:sc= 0.353 USER MOD Single : A 441 GLN : amide:sc= -0.216 K(o=-0.22,f=-4.3!) USER MOD Single : A 450 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 454 LYS NZ :NH3+ 166:sc= -0.0241 (180deg=-0.223) USER MOD Single : A 455 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 SER OG : rot -91:sc= 0.0952 USER MOD Single : A 462 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 466 SER OG : rot -94:sc= 0.00338 USER MOD Single : A 467 MET CE :methyl 160:sc= -0.0492 (180deg=-0.446) USER MOD Single : A 474 SER OG : rot 180:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.490 -8.863 4.391 1.00 0.00 N ATOM 127 CA LEU A 434 8.235 -8.978 5.114 1.00 0.00 C ATOM 128 C LEU A 434 7.460 -7.656 5.075 1.00 0.00 C ATOM 129 O LEU A 434 8.065 -6.585 5.012 1.00 0.00 O ATOM 130 CB LEU A 434 8.575 -9.381 6.552 1.00 0.00 C ATOM 131 CG LEU A 434 7.386 -9.928 7.337 1.00 0.00 C ATOM 132 CD1 LEU A 434 6.867 -11.247 6.769 1.00 0.00 C ATOM 133 CD2 LEU A 434 7.840 -10.184 8.771 1.00 0.00 C ATOM 0 HA LEU A 434 7.593 -9.729 4.654 1.00 0.00 H new ATOM 0 HB2 LEU A 434 9.362 -10.135 6.532 1.00 0.00 H new ATOM 0 HB3 LEU A 434 8.977 -8.514 7.077 1.00 0.00 H new ATOM 0 HG LEU A 434 6.582 -9.194 7.279 1.00 0.00 H new ATOM 0 HD11 LEU A 434 6.022 -11.592 7.364 1.00 0.00 H new ATOM 0 HD12 LEU A 434 6.548 -11.098 5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 434 7.661 -11.994 6.799 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.005 -10.576 9.352 1.00 0.00 H new ATOM 0 HD22 LEU A 434 8.654 -10.909 8.771 1.00 0.00 H new ATOM 0 HD23 LEU A 434 8.185 -9.250 9.216 1.00 0.00 H new ATOM 145 N CYS A 435 6.126 -7.732 5.114 1.00 0.00 N ATOM 146 CA CYS A 435 5.275 -6.551 5.098 1.00 0.00 C ATOM 147 C CYS A 435 5.668 -5.601 6.233 1.00 0.00 C ATOM 148 O CYS A 435 6.045 -6.044 7.318 1.00 0.00 O ATOM 149 CB CYS A 435 3.814 -6.996 5.174 1.00 0.00 C ATOM 150 SG CYS A 435 2.735 -5.548 5.169 1.00 0.00 S ATOM 0 H CYS A 435 5.613 -8.613 5.157 1.00 0.00 H new ATOM 0 HA CYS A 435 5.407 -5.994 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.576 -7.642 4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.649 -7.581 6.078 1.00 0.00 H new ATOM 0 HG CYS A 435 1.499 -5.928 5.299 1.00 0.00 H new ATOM 155 N HIS A 436 5.586 -4.289 5.990 1.00 0.00 N ATOM 156 CA HIS A 436 6.131 -3.297 6.908 1.00 0.00 C ATOM 157 C HIS A 436 5.100 -2.739 7.891 1.00 0.00 C ATOM 158 O HIS A 436 5.482 -2.173 8.914 1.00 0.00 O ATOM 159 CB HIS A 436 6.765 -2.171 6.088 1.00 0.00 C ATOM 160 CG HIS A 436 7.470 -1.151 6.946 1.00 0.00 C ATOM 161 ND1 HIS A 436 8.665 -1.367 7.636 1.00 0.00 N ATOM 162 CD2 HIS A 436 7.046 0.126 7.169 1.00 0.00 C ATOM 163 CE1 HIS A 436 8.929 -0.207 8.261 1.00 0.00 C ATOM 164 NE2 HIS A 436 7.974 0.705 8.002 1.00 0.00 N ATOM 0 H HIS A 436 5.144 -3.893 5.160 1.00 0.00 H new ATOM 0 HA HIS A 436 6.879 -3.793 7.526 1.00 0.00 H new ATOM 0 HB2 HIS A 436 7.476 -2.598 5.381 1.00 0.00 H new ATOM 0 HB3 HIS A 436 5.992 -1.674 5.502 1.00 0.00 H new ATOM 0 HD2 HIS A 436 6.157 0.591 6.770 1.00 0.00 H new ATOM 0 HE1 HIS A 436 9.791 -0.030 8.887 1.00 0.00 H new ATOM 0 HE2 HIS A 436 7.944 1.659 8.361 1.00 0.00 H new ATOM 172 N ILE A 437 3.803 -2.887 7.603 1.00 0.00 N ATOM 173 CA ILE A 437 2.761 -2.311 8.452 1.00 0.00 C ATOM 174 C ILE A 437 2.098 -3.379 9.318 1.00 0.00 C ATOM 175 O ILE A 437 1.529 -3.060 10.361 1.00 0.00 O ATOM 176 CB ILE A 437 1.721 -1.596 7.581 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.365 -0.592 6.617 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.699 -0.862 8.450 1.00 0.00 C ATOM 179 CD1 ILE A 437 3.170 0.496 7.331 1.00 0.00 C ATOM 0 H ILE A 437 3.453 -3.398 6.793 1.00 0.00 H new ATOM 0 HA ILE A 437 3.223 -1.587 9.123 1.00 0.00 H new ATOM 0 HB ILE A 437 1.224 -2.369 6.994 1.00 0.00 H new ATOM 0 HG12 ILE A 437 3.020 -1.127 5.929 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.586 -0.123 6.016 1.00 0.00 H new ATOM 0 HG21 ILE A 437 -0.029 -0.362 7.811 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.187 -1.578 9.093 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.210 -0.122 9.066 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.600 1.174 6.593 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.514 1.055 7.999 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.970 0.035 7.910 1.00 0.00 H new ATOM 191 N CYS A 438 2.165 -4.642 8.892 1.00 0.00 N ATOM 192 CA CYS A 438 1.503 -5.731 9.589 1.00 0.00 C ATOM 193 C CYS A 438 2.337 -7.015 9.617 1.00 0.00 C ATOM 194 O CYS A 438 2.041 -7.903 10.420 1.00 0.00 O ATOM 195 CB CYS A 438 0.149 -5.966 8.918 1.00 0.00 C ATOM 196 SG CYS A 438 0.346 -6.072 7.118 1.00 0.00 S ATOM 0 H CYS A 438 2.678 -4.931 8.059 1.00 0.00 H new ATOM 0 HA CYS A 438 1.370 -5.450 10.634 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.297 -6.886 9.296 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.534 -5.154 9.168 1.00 0.00 H new ATOM 0 HG CYS A 438 1.511 -5.603 6.781 1.00 0.00 H new ATOM 201 N SER A 439 3.365 -7.121 8.765 1.00 0.00 N ATOM 202 CA SER A 439 4.262 -8.275 8.695 1.00 0.00 C ATOM 203 C SER A 439 3.527 -9.618 8.724 1.00 0.00 C ATOM 204 O SER A 439 4.092 -10.624 9.145 1.00 0.00 O ATOM 205 CB SER A 439 5.380 -8.187 9.743 1.00 0.00 C ATOM 206 OG SER A 439 4.895 -7.723 10.989 1.00 0.00 O ATOM 0 H SER A 439 3.599 -6.390 8.093 1.00 0.00 H new ATOM 0 HA SER A 439 4.738 -8.234 7.716 1.00 0.00 H new ATOM 0 HB2 SER A 439 5.835 -9.169 9.873 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.162 -7.518 9.385 1.00 0.00 H new ATOM 0 HG SER A 439 5.633 -7.681 11.632 1.00 0.00 H new ATOM 212 N SER A 440 2.269 -9.635 8.274 1.00 0.00 N ATOM 213 CA SER A 440 1.447 -10.834 8.272 1.00 0.00 C ATOM 214 C SER A 440 1.583 -11.612 6.966 1.00 0.00 C ATOM 215 O SER A 440 1.060 -12.718 6.858 1.00 0.00 O ATOM 216 CB SER A 440 -0.004 -10.429 8.514 1.00 0.00 C ATOM 217 OG SER A 440 -0.151 -9.934 9.828 1.00 0.00 O ATOM 0 H SER A 440 1.797 -8.811 7.901 1.00 0.00 H new ATOM 0 HA SER A 440 1.786 -11.498 9.067 1.00 0.00 H new ATOM 0 HB2 SER A 440 -0.303 -9.668 7.794 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.660 -11.286 8.363 1.00 0.00 H new ATOM 0 HG SER A 440 0.548 -9.271 10.008 1.00 0.00 H new ATOM 223 N GLN A 441 2.281 -11.041 5.981 1.00 0.00 N ATOM 224 CA GLN A 441 2.556 -11.698 4.712 1.00 0.00 C ATOM 225 C GLN A 441 3.981 -11.361 4.267 1.00 0.00 C ATOM 226 O GLN A 441 4.543 -10.365 4.715 1.00 0.00 O ATOM 227 CB GLN A 441 1.558 -11.225 3.654 1.00 0.00 C ATOM 228 CG GLN A 441 0.126 -11.681 3.931 1.00 0.00 C ATOM 229 CD GLN A 441 -0.045 -13.193 3.820 1.00 0.00 C ATOM 230 OE1 GLN A 441 0.838 -13.906 3.357 1.00 0.00 O ATOM 231 NE2 GLN A 441 -1.199 -13.695 4.247 1.00 0.00 N ATOM 0 H GLN A 441 2.672 -10.101 6.048 1.00 0.00 H new ATOM 0 HA GLN A 441 2.457 -12.777 4.834 1.00 0.00 H new ATOM 0 HB2 GLN A 441 1.582 -10.137 3.602 1.00 0.00 H new ATOM 0 HB3 GLN A 441 1.869 -11.598 2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 441 -0.166 -11.359 4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 441 -0.549 -11.191 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -1.915 -13.076 4.627 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -1.369 -14.699 4.194 1.00 0.00 H new ATOM 240 N PRO A 442 4.566 -12.184 3.383 1.00 0.00 N ATOM 241 CA PRO A 442 5.922 -12.043 2.866 1.00 0.00 C ATOM 242 C PRO A 442 6.193 -10.741 2.103 1.00 0.00 C ATOM 243 O PRO A 442 7.248 -10.609 1.488 1.00 0.00 O ATOM 244 CB PRO A 442 6.127 -13.244 1.938 1.00 0.00 C ATOM 245 CG PRO A 442 5.104 -14.266 2.421 1.00 0.00 C ATOM 246 CD PRO A 442 3.943 -13.376 2.842 1.00 0.00 C ATOM 0 HA PRO A 442 6.616 -12.007 3.706 1.00 0.00 H new ATOM 0 HB2 PRO A 442 5.960 -12.975 0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 442 7.143 -13.633 2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 442 4.819 -14.962 1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 442 5.483 -14.862 3.251 1.00 0.00 H new ATOM 0 HD2 PRO A 442 3.301 -13.137 1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 442 3.318 -13.868 3.587 1.00 0.00 H new ATOM 254 N GLY A 443 5.261 -9.783 2.126 1.00 0.00 N ATOM 255 CA GLY A 443 5.391 -8.555 1.358 1.00 0.00 C ATOM 256 C GLY A 443 5.225 -8.846 -0.129 1.00 0.00 C ATOM 257 O GLY A 443 6.157 -8.630 -0.906 1.00 0.00 O ATOM 0 H GLY A 443 4.404 -9.842 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 443 4.640 -7.834 1.681 1.00 0.00 H new ATOM 0 HA3 GLY A 443 6.366 -8.104 1.541 1.00 0.00 H new ATOM 261 N PRO A 444 4.047 -9.340 -0.537 1.00 0.00 N ATOM 262 CA PRO A 444 3.781 -9.792 -1.891 1.00 0.00 C ATOM 263 C PRO A 444 3.744 -8.631 -2.885 1.00 0.00 C ATOM 264 O PRO A 444 3.726 -8.865 -4.094 1.00 0.00 O ATOM 265 CB PRO A 444 2.422 -10.489 -1.813 1.00 0.00 C ATOM 266 CG PRO A 444 1.723 -9.740 -0.683 1.00 0.00 C ATOM 267 CD PRO A 444 2.868 -9.494 0.292 1.00 0.00 C ATOM 0 HA PRO A 444 4.568 -10.455 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.873 -10.410 -2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 444 2.524 -11.551 -1.592 1.00 0.00 H new ATOM 0 HG2 PRO A 444 1.274 -8.809 -1.028 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.925 -10.332 -0.234 1.00 0.00 H new ATOM 0 HD2 PRO A 444 2.689 -8.602 0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.980 -10.327 0.986 1.00 0.00 H new ATOM 275 N PHE A 445 3.734 -7.391 -2.395 1.00 0.00 N ATOM 276 CA PHE A 445 3.713 -6.213 -3.242 1.00 0.00 C ATOM 277 C PHE A 445 4.740 -5.178 -2.780 1.00 0.00 C ATOM 278 O PHE A 445 5.146 -5.161 -1.619 1.00 0.00 O ATOM 279 CB PHE A 445 2.311 -5.607 -3.246 1.00 0.00 C ATOM 280 CG PHE A 445 1.245 -6.540 -3.780 1.00 0.00 C ATOM 281 CD1 PHE A 445 1.208 -6.843 -5.147 1.00 0.00 C ATOM 282 CD2 PHE A 445 0.299 -7.103 -2.911 1.00 0.00 C ATOM 283 CE1 PHE A 445 0.227 -7.709 -5.649 1.00 0.00 C ATOM 284 CE2 PHE A 445 -0.681 -7.972 -3.413 1.00 0.00 C ATOM 285 CZ PHE A 445 -0.716 -8.272 -4.781 1.00 0.00 C ATOM 0 H PHE A 445 3.740 -7.182 -1.397 1.00 0.00 H new ATOM 0 HA PHE A 445 3.979 -6.513 -4.255 1.00 0.00 H new ATOM 0 HB2 PHE A 445 2.049 -5.314 -2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 445 2.320 -4.698 -3.847 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.937 -6.409 -5.815 1.00 0.00 H new ATOM 0 HD2 PHE A 445 0.325 -6.868 -1.857 1.00 0.00 H new ATOM 0 HE1 PHE A 445 0.199 -7.941 -6.703 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -1.408 -8.410 -2.745 1.00 0.00 H new ATOM 0 HZ PHE A 445 -1.472 -8.939 -5.167 1.00 0.00 H new ATOM 295 N PHE A 446 5.151 -4.312 -3.706 1.00 0.00 N ATOM 296 CA PHE A 446 6.055 -3.202 -3.452 1.00 0.00 C ATOM 297 C PHE A 446 5.465 -1.921 -4.039 1.00 0.00 C ATOM 298 O PHE A 446 4.653 -1.984 -4.963 1.00 0.00 O ATOM 299 CB PHE A 446 7.421 -3.531 -4.067 1.00 0.00 C ATOM 300 CG PHE A 446 8.469 -2.454 -3.903 1.00 0.00 C ATOM 301 CD1 PHE A 446 9.129 -2.296 -2.673 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.789 -1.613 -4.977 1.00 0.00 C ATOM 303 CE1 PHE A 446 10.100 -1.296 -2.521 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.765 -0.619 -4.827 1.00 0.00 C ATOM 305 CZ PHE A 446 10.420 -0.458 -3.599 1.00 0.00 C ATOM 0 H PHE A 446 4.853 -4.369 -4.680 1.00 0.00 H new ATOM 0 HA PHE A 446 6.186 -3.046 -2.381 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.793 -4.451 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 446 7.286 -3.728 -5.131 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.888 -2.945 -1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.282 -1.731 -5.923 1.00 0.00 H new ATOM 0 HE1 PHE A 446 10.602 -1.171 -1.573 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.013 0.024 -5.659 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.170 0.310 -3.483 1.00 0.00 H new ATOM 315 N CYS A 447 5.865 -0.757 -3.517 1.00 0.00 N ATOM 316 CA CYS A 447 5.382 0.532 -3.993 1.00 0.00 C ATOM 317 C CYS A 447 6.567 1.369 -4.474 1.00 0.00 C ATOM 318 O CYS A 447 7.629 1.371 -3.848 1.00 0.00 O ATOM 319 CB CYS A 447 4.575 1.205 -2.882 1.00 0.00 C ATOM 320 SG CYS A 447 3.675 2.635 -3.542 1.00 0.00 S ATOM 0 H CYS A 447 6.535 -0.688 -2.751 1.00 0.00 H new ATOM 0 HA CYS A 447 4.713 0.413 -4.846 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.873 0.492 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 447 5.241 1.523 -2.080 1.00 0.00 H new ATOM 0 HG CYS A 447 3.630 3.572 -2.642 1.00 0.00 H new ATOM 325 N ARG A 448 6.379 2.078 -5.594 1.00 0.00 N ATOM 326 CA ARG A 448 7.461 2.736 -6.310 1.00 0.00 C ATOM 327 C ARG A 448 7.763 4.156 -5.830 1.00 0.00 C ATOM 328 O ARG A 448 8.852 4.662 -6.089 1.00 0.00 O ATOM 329 CB ARG A 448 7.074 2.720 -7.793 1.00 0.00 C ATOM 330 CG ARG A 448 8.211 3.189 -8.705 1.00 0.00 C ATOM 331 CD ARG A 448 7.798 3.018 -10.167 1.00 0.00 C ATOM 332 NE ARG A 448 6.671 3.888 -10.527 1.00 0.00 N ATOM 333 CZ ARG A 448 5.393 3.494 -10.579 1.00 0.00 C ATOM 334 NH1 ARG A 448 5.051 2.243 -10.289 1.00 0.00 N ATOM 335 NH2 ARG A 448 4.448 4.361 -10.925 1.00 0.00 N ATOM 0 H ARG A 448 5.464 2.208 -6.025 1.00 0.00 H new ATOM 0 HA ARG A 448 8.388 2.195 -6.123 1.00 0.00 H new ATOM 0 HB2 ARG A 448 6.779 1.710 -8.077 1.00 0.00 H new ATOM 0 HB3 ARG A 448 6.205 3.360 -7.944 1.00 0.00 H new ATOM 0 HG2 ARG A 448 8.446 4.234 -8.503 1.00 0.00 H new ATOM 0 HG3 ARG A 448 9.115 2.614 -8.502 1.00 0.00 H new ATOM 0 HD2 ARG A 448 8.648 3.241 -10.812 1.00 0.00 H new ATOM 0 HD3 ARG A 448 7.525 1.978 -10.347 1.00 0.00 H new ATOM 0 HE ARG A 448 6.877 4.861 -10.753 1.00 0.00 H new ATOM 0 HH11 ARG A 448 5.767 1.567 -10.022 1.00 0.00 H new ATOM 0 HH12 ARG A 448 4.072 1.958 -10.333 1.00 0.00 H new ATOM 0 HH21 ARG A 448 4.697 5.324 -11.150 1.00 0.00 H new ATOM 0 HH22 ARG A 448 3.473 4.064 -10.966 1.00 0.00 H new ATOM 349 N ASP A 449 6.827 4.806 -5.139 1.00 0.00 N ATOM 350 CA ASP A 449 7.003 6.188 -4.723 1.00 0.00 C ATOM 351 C ASP A 449 7.834 6.289 -3.446 1.00 0.00 C ATOM 352 O ASP A 449 7.924 5.335 -2.675 1.00 0.00 O ATOM 353 CB ASP A 449 5.645 6.848 -4.530 1.00 0.00 C ATOM 354 CG ASP A 449 5.004 7.213 -5.870 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.809 6.297 -6.702 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.714 8.417 -6.048 1.00 0.00 O ATOM 0 H ASP A 449 5.938 4.392 -4.857 1.00 0.00 H new ATOM 0 HA ASP A 449 7.547 6.711 -5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 449 4.986 6.174 -3.982 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.759 7.746 -3.923 1.00 0.00 H new ATOM 361 N GLN A 450 8.441 7.457 -3.223 1.00 0.00 N ATOM 362 CA GLN A 450 9.311 7.689 -2.077 1.00 0.00 C ATOM 363 C GLN A 450 8.526 7.844 -0.776 1.00 0.00 C ATOM 364 O GLN A 450 9.123 7.882 0.297 1.00 0.00 O ATOM 365 CB GLN A 450 10.189 8.915 -2.343 1.00 0.00 C ATOM 366 CG GLN A 450 9.358 10.200 -2.458 1.00 0.00 C ATOM 367 CD GLN A 450 10.233 11.427 -2.711 1.00 0.00 C ATOM 368 OE1 GLN A 450 11.453 11.334 -2.822 1.00 0.00 O ATOM 369 NE2 GLN A 450 9.608 12.599 -2.806 1.00 0.00 N ATOM 0 H GLN A 450 8.340 8.267 -3.835 1.00 0.00 H new ATOM 0 HA GLN A 450 9.946 6.812 -1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 450 10.915 9.023 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 450 10.754 8.764 -3.263 1.00 0.00 H new ATOM 0 HG2 GLN A 450 8.638 10.095 -3.270 1.00 0.00 H new ATOM 0 HG3 GLN A 450 8.786 10.345 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 450 8.594 12.645 -2.710 1.00 0.00 H new ATOM 0 HE22 GLN A 450 10.144 13.450 -2.975 1.00 0.00 H new ATOM 378 N VAL A 451 7.194 7.937 -0.859 1.00 0.00 N ATOM 379 CA VAL A 451 6.345 8.037 0.324 1.00 0.00 C ATOM 380 C VAL A 451 5.934 6.655 0.824 1.00 0.00 C ATOM 381 O VAL A 451 5.403 6.533 1.926 1.00 0.00 O ATOM 382 CB VAL A 451 5.117 8.906 0.043 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.534 10.313 -0.384 1.00 0.00 C ATOM 384 CG2 VAL A 451 4.255 8.297 -1.062 1.00 0.00 C ATOM 0 H VAL A 451 6.682 7.945 -1.741 1.00 0.00 H new ATOM 0 HA VAL A 451 6.925 8.518 1.112 1.00 0.00 H new ATOM 0 HB VAL A 451 4.541 8.958 0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.645 10.913 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 451 6.118 10.777 0.411 1.00 0.00 H new ATOM 0 HG13 VAL A 451 6.137 10.254 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.389 8.935 -1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.841 8.215 -1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.919 7.306 -0.757 1.00 0.00 H new ATOM 394 N CYS A 452 6.181 5.617 0.015 1.00 0.00 N ATOM 395 CA CYS A 452 5.934 4.236 0.396 1.00 0.00 C ATOM 396 C CYS A 452 7.278 3.520 0.529 1.00 0.00 C ATOM 397 O CYS A 452 7.638 3.077 1.617 1.00 0.00 O ATOM 398 CB CYS A 452 5.034 3.573 -0.649 1.00 0.00 C ATOM 399 SG CYS A 452 3.461 4.462 -0.829 1.00 0.00 S ATOM 0 H CYS A 452 6.560 5.721 -0.926 1.00 0.00 H new ATOM 0 HA CYS A 452 5.419 4.182 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 452 5.549 3.544 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 452 4.839 2.540 -0.361 1.00 0.00 H new ATOM 0 HG CYS A 452 2.542 3.639 -1.240 1.00 0.00 H new ATOM 404 N PHE A 453 8.005 3.425 -0.591 1.00 0.00 N ATOM 405 CA PHE A 453 9.370 2.921 -0.700 1.00 0.00 C ATOM 406 C PHE A 453 9.652 1.597 0.024 1.00 0.00 C ATOM 407 O PHE A 453 10.810 1.294 0.313 1.00 0.00 O ATOM 408 CB PHE A 453 10.337 4.034 -0.285 1.00 0.00 C ATOM 409 CG PHE A 453 11.770 3.810 -0.720 1.00 0.00 C ATOM 410 CD1 PHE A 453 12.082 3.741 -2.087 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.786 3.666 0.235 1.00 0.00 C ATOM 412 CE1 PHE A 453 13.407 3.531 -2.494 1.00 0.00 C ATOM 413 CE2 PHE A 453 14.112 3.457 -0.172 1.00 0.00 C ATOM 414 CZ PHE A 453 14.421 3.390 -1.537 1.00 0.00 C ATOM 0 H PHE A 453 7.631 3.716 -1.494 1.00 0.00 H new ATOM 0 HA PHE A 453 9.524 2.653 -1.745 1.00 0.00 H new ATOM 0 HB2 PHE A 453 9.986 4.978 -0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.311 4.136 0.800 1.00 0.00 H new ATOM 0 HD1 PHE A 453 11.301 3.850 -2.825 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.547 3.716 1.287 1.00 0.00 H new ATOM 0 HE1 PHE A 453 13.646 3.478 -3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.893 3.348 0.566 1.00 0.00 H new ATOM 0 HZ PHE A 453 15.442 3.230 -1.852 1.00 0.00 H new ATOM 424 N LYS A 454 8.624 0.801 0.327 1.00 0.00 N ATOM 425 CA LYS A 454 8.793 -0.447 1.063 1.00 0.00 C ATOM 426 C LYS A 454 7.860 -1.528 0.525 1.00 0.00 C ATOM 427 O LYS A 454 7.044 -1.267 -0.358 1.00 0.00 O ATOM 428 CB LYS A 454 8.522 -0.204 2.552 1.00 0.00 C ATOM 429 CG LYS A 454 9.562 0.740 3.163 1.00 0.00 C ATOM 430 CD LYS A 454 9.288 0.914 4.655 1.00 0.00 C ATOM 431 CE LYS A 454 10.310 1.861 5.288 1.00 0.00 C ATOM 432 NZ LYS A 454 10.199 3.225 4.738 1.00 0.00 N ATOM 0 H LYS A 454 7.658 1.004 0.070 1.00 0.00 H new ATOM 0 HA LYS A 454 9.818 -0.794 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 454 7.526 0.220 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 454 8.534 -1.155 3.085 1.00 0.00 H new ATOM 0 HG2 LYS A 454 10.564 0.339 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 454 9.527 1.707 2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 454 8.282 1.307 4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 454 9.327 -0.055 5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 454 10.161 1.890 6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 454 11.316 1.479 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 10.728 3.887 5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 10.592 3.244 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 9.198 3.507 4.709 1.00 0.00 H new ATOM 446 N TYR A 455 7.985 -2.742 1.067 1.00 0.00 N ATOM 447 CA TYR A 455 7.115 -3.854 0.720 1.00 0.00 C ATOM 448 C TYR A 455 5.870 -3.838 1.605 1.00 0.00 C ATOM 449 O TYR A 455 5.915 -3.392 2.750 1.00 0.00 O ATOM 450 CB TYR A 455 7.866 -5.181 0.853 1.00 0.00 C ATOM 451 CG TYR A 455 8.980 -5.352 -0.155 1.00 0.00 C ATOM 452 CD1 TYR A 455 10.275 -4.907 0.147 1.00 0.00 C ATOM 453 CD2 TYR A 455 8.715 -5.966 -1.390 1.00 0.00 C ATOM 454 CE1 TYR A 455 11.309 -5.071 -0.787 1.00 0.00 C ATOM 455 CE2 TYR A 455 9.746 -6.133 -2.326 1.00 0.00 C ATOM 456 CZ TYR A 455 11.047 -5.684 -2.027 1.00 0.00 C ATOM 457 OH TYR A 455 12.045 -5.843 -2.940 1.00 0.00 O ATOM 0 H TYR A 455 8.696 -2.976 1.760 1.00 0.00 H new ATOM 0 HA TYR A 455 6.801 -3.749 -0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 455 8.283 -5.254 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 455 7.158 -6.002 0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 455 10.476 -4.438 1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 455 7.717 -6.310 -1.619 1.00 0.00 H new ATOM 0 HE1 TYR A 455 12.306 -4.727 -0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 455 9.542 -6.606 -3.276 1.00 0.00 H new ATOM 0 HH TYR A 455 11.690 -6.285 -3.739 1.00 0.00 H new ATOM 467 N PHE A 456 4.760 -4.333 1.058 1.00 0.00 N ATOM 468 CA PHE A 456 3.470 -4.340 1.728 1.00 0.00 C ATOM 469 C PHE A 456 2.647 -5.543 1.270 1.00 0.00 C ATOM 470 O PHE A 456 3.045 -6.269 0.360 1.00 0.00 O ATOM 471 CB PHE A 456 2.707 -3.060 1.369 1.00 0.00 C ATOM 472 CG PHE A 456 3.417 -1.776 1.733 1.00 0.00 C ATOM 473 CD1 PHE A 456 3.330 -1.272 3.039 1.00 0.00 C ATOM 474 CD2 PHE A 456 4.154 -1.085 0.763 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.979 -0.076 3.373 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.803 0.113 1.101 1.00 0.00 C ATOM 477 CZ PHE A 456 4.714 0.619 2.404 1.00 0.00 C ATOM 0 H PHE A 456 4.736 -4.745 0.125 1.00 0.00 H new ATOM 0 HA PHE A 456 3.631 -4.397 2.805 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.511 -3.059 0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.739 -3.078 1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.763 -1.806 3.787 1.00 0.00 H new ATOM 0 HD2 PHE A 456 4.223 -1.473 -0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.912 0.311 4.379 1.00 0.00 H new ATOM 0 HE2 PHE A 456 5.373 0.646 0.354 1.00 0.00 H new ATOM 0 HZ PHE A 456 5.211 1.543 2.661 1.00 0.00 H new ATOM 487 N CYS A 457 1.496 -5.739 1.911 1.00 0.00 N ATOM 488 CA CYS A 457 0.515 -6.740 1.534 1.00 0.00 C ATOM 489 C CYS A 457 -0.753 -6.017 1.081 1.00 0.00 C ATOM 490 O CYS A 457 -0.846 -4.796 1.206 1.00 0.00 O ATOM 491 CB CYS A 457 0.286 -7.698 2.704 1.00 0.00 C ATOM 492 SG CYS A 457 -0.351 -6.789 4.132 1.00 0.00 S ATOM 0 H CYS A 457 1.219 -5.190 2.725 1.00 0.00 H new ATOM 0 HA CYS A 457 0.862 -7.353 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.419 -8.477 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 457 1.220 -8.195 2.966 1.00 0.00 H new ATOM 0 HG CYS A 457 0.019 -5.545 4.055 1.00 0.00 H new ATOM 497 N ARG A 458 -1.741 -6.742 0.548 1.00 0.00 N ATOM 498 CA ARG A 458 -2.917 -6.101 -0.023 1.00 0.00 C ATOM 499 C ARG A 458 -3.725 -5.349 1.038 1.00 0.00 C ATOM 500 O ARG A 458 -4.420 -4.385 0.713 1.00 0.00 O ATOM 501 CB ARG A 458 -3.766 -7.170 -0.717 1.00 0.00 C ATOM 502 CG ARG A 458 -4.880 -6.574 -1.587 1.00 0.00 C ATOM 503 CD ARG A 458 -4.298 -5.677 -2.681 1.00 0.00 C ATOM 504 NE ARG A 458 -5.332 -5.271 -3.638 1.00 0.00 N ATOM 505 CZ ARG A 458 -5.145 -4.347 -4.584 1.00 0.00 C ATOM 506 NH1 ARG A 458 -3.977 -3.722 -4.703 1.00 0.00 N ATOM 507 NH2 ARG A 458 -6.136 -4.041 -5.419 1.00 0.00 N ATOM 0 H ARG A 458 -1.746 -7.761 0.502 1.00 0.00 H new ATOM 0 HA ARG A 458 -2.601 -5.355 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -3.121 -7.793 -1.337 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -4.209 -7.821 0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -5.461 -7.377 -2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.564 -5.998 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -3.849 -4.792 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -3.502 -6.207 -3.204 1.00 0.00 H new ATOM 0 HE ARG A 458 -6.246 -5.720 -3.578 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -3.211 -3.947 -4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -3.847 -3.018 -5.430 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -7.037 -4.512 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -5.994 -3.335 -6.142 1.00 0.00 H new ATOM 521 N SER A 459 -3.641 -5.777 2.300 1.00 0.00 N ATOM 522 CA SER A 459 -4.421 -5.175 3.373 1.00 0.00 C ATOM 523 C SER A 459 -3.888 -3.789 3.720 1.00 0.00 C ATOM 524 O SER A 459 -4.649 -2.820 3.771 1.00 0.00 O ATOM 525 CB SER A 459 -4.382 -6.088 4.597 1.00 0.00 C ATOM 526 OG SER A 459 -5.269 -5.596 5.579 1.00 0.00 O ATOM 0 H SER A 459 -3.037 -6.542 2.600 1.00 0.00 H new ATOM 0 HA SER A 459 -5.453 -5.059 3.042 1.00 0.00 H new ATOM 0 HB2 SER A 459 -4.661 -7.103 4.316 1.00 0.00 H new ATOM 0 HB3 SER A 459 -3.369 -6.135 4.997 1.00 0.00 H new ATOM 0 HG SER A 459 -4.789 -4.985 6.176 1.00 0.00 H new ATOM 532 N CYS A 460 -2.579 -3.683 3.956 1.00 0.00 N ATOM 533 CA CYS A 460 -1.973 -2.412 4.311 1.00 0.00 C ATOM 534 C CYS A 460 -1.675 -1.575 3.067 1.00 0.00 C ATOM 535 O CYS A 460 -1.401 -0.379 3.182 1.00 0.00 O ATOM 536 CB CYS A 460 -0.742 -2.648 5.185 1.00 0.00 C ATOM 537 SG CYS A 460 0.389 -3.797 4.377 1.00 0.00 S ATOM 0 H CYS A 460 -1.925 -4.464 3.906 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.680 -1.828 4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.236 -1.702 5.375 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -1.046 -3.047 6.153 1.00 0.00 H new ATOM 0 HG CYS A 460 1.239 -4.253 5.248 1.00 0.00 H new ATOM 542 N TRP A 461 -1.728 -2.181 1.875 1.00 0.00 N ATOM 543 CA TRP A 461 -1.673 -1.405 0.647 1.00 0.00 C ATOM 544 C TRP A 461 -2.871 -0.466 0.619 1.00 0.00 C ATOM 545 O TRP A 461 -2.743 0.691 0.224 1.00 0.00 O ATOM 546 CB TRP A 461 -1.700 -2.333 -0.570 1.00 0.00 C ATOM 547 CG TRP A 461 -1.731 -1.609 -1.880 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.841 -1.168 -2.513 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.612 -1.216 -2.734 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.489 -0.515 -3.675 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.121 -0.488 -3.849 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.783 -1.382 -2.662 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.285 0.083 -4.817 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.626 -0.834 -3.641 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.099 -0.095 -4.708 1.00 0.00 C ATOM 0 H TRP A 461 -1.808 -3.189 1.743 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.748 -0.830 0.613 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.822 -2.979 -0.543 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.574 -2.981 -0.502 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.853 -1.307 -2.161 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.158 -0.103 -4.326 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.211 -1.939 -1.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.702 0.652 -5.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.693 -0.984 -3.571 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.760 0.337 -5.445 1.00 0.00 H new ATOM 566 N HIS A 462 -4.043 -0.952 1.037 1.00 0.00 N ATOM 567 CA HIS A 462 -5.217 -0.094 1.104 1.00 0.00 C ATOM 568 C HIS A 462 -5.100 0.890 2.266 1.00 0.00 C ATOM 569 O HIS A 462 -5.689 1.969 2.207 1.00 0.00 O ATOM 570 CB HIS A 462 -6.472 -0.952 1.243 1.00 0.00 C ATOM 571 CG HIS A 462 -6.746 -1.812 0.041 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.575 -1.425 -1.292 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.209 -3.095 0.079 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.946 -2.491 -2.020 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.329 -3.507 -1.226 1.00 0.00 N ATOM 0 H HIS A 462 -4.198 -1.917 1.328 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.287 0.485 0.183 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.371 -1.590 2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.329 -0.302 1.418 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.437 -3.673 0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.938 -2.528 -3.099 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.652 -4.423 -1.538 1.00 0.00 H new ATOM 583 N TRP A 463 -4.355 0.549 3.322 1.00 0.00 N ATOM 584 CA TRP A 463 -4.161 1.471 4.437 1.00 0.00 C ATOM 585 C TRP A 463 -3.217 2.620 4.064 1.00 0.00 C ATOM 586 O TRP A 463 -3.118 3.590 4.812 1.00 0.00 O ATOM 587 CB TRP A 463 -3.606 0.729 5.652 1.00 0.00 C ATOM 588 CG TRP A 463 -4.437 -0.380 6.211 1.00 0.00 C ATOM 589 CD1 TRP A 463 -5.751 -0.597 5.983 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.016 -1.450 7.109 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.166 -1.719 6.676 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.129 -2.292 7.386 1.00 0.00 C ATOM 593 CE3 TRP A 463 -2.794 -1.791 7.718 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.037 -3.413 8.218 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -2.685 -2.910 8.555 1.00 0.00 C ATOM 596 CH2 TRP A 463 -3.800 -3.723 8.801 1.00 0.00 C ATOM 0 H TRP A 463 -3.883 -0.349 3.425 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.135 1.894 4.681 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.633 0.319 5.382 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.437 1.458 6.445 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.382 0.014 5.354 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.120 -2.079 6.664 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -1.923 -1.178 7.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -5.904 -4.029 8.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -1.736 -3.147 9.013 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -3.706 -4.589 9.440 1.00 0.00 H new ATOM 607 N ARG A 464 -2.525 2.523 2.924 1.00 0.00 N ATOM 608 CA ARG A 464 -1.606 3.566 2.469 1.00 0.00 C ATOM 609 C ARG A 464 -1.992 4.130 1.108 1.00 0.00 C ATOM 610 O ARG A 464 -1.314 5.024 0.608 1.00 0.00 O ATOM 611 CB ARG A 464 -0.181 3.004 2.431 1.00 0.00 C ATOM 612 CG ARG A 464 0.361 2.719 3.831 1.00 0.00 C ATOM 613 CD ARG A 464 0.598 4.024 4.593 1.00 0.00 C ATOM 614 NE ARG A 464 1.054 3.768 5.965 1.00 0.00 N ATOM 615 CZ ARG A 464 0.244 3.558 7.007 1.00 0.00 C ATOM 616 NH1 ARG A 464 -1.080 3.561 6.858 1.00 0.00 N ATOM 617 NH2 ARG A 464 0.761 3.343 8.214 1.00 0.00 N ATOM 0 H ARG A 464 -2.587 1.722 2.295 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.662 4.393 3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.169 2.086 1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 464 0.475 3.713 1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 464 -0.344 2.094 4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 464 1.294 2.159 3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.340 4.624 4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -0.323 4.606 4.617 1.00 0.00 H new ATOM 0 HE ARG A 464 2.060 3.749 6.135 1.00 0.00 H new ATOM 0 HH11 ARG A 464 -1.489 3.725 5.938 1.00 0.00 H new ATOM 0 HH12 ARG A 464 -1.684 3.399 7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 464 1.773 3.339 8.342 1.00 0.00 H new ATOM 0 HH22 ARG A 464 0.145 3.182 9.011 1.00 0.00 H new ATOM 631 N HIS A 465 -3.065 3.624 0.496 1.00 0.00 N ATOM 632 CA HIS A 465 -3.483 4.086 -0.821 1.00 0.00 C ATOM 633 C HIS A 465 -4.992 4.329 -0.897 1.00 0.00 C ATOM 634 O HIS A 465 -5.530 4.504 -1.989 1.00 0.00 O ATOM 635 CB HIS A 465 -3.004 3.098 -1.886 1.00 0.00 C ATOM 636 CG HIS A 465 -1.511 2.873 -1.854 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.881 1.676 -1.609 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.528 3.807 -2.051 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.445 1.882 -1.658 1.00 0.00 C ATOM 640 NE2 HIS A 465 0.719 3.170 -1.932 1.00 0.00 N ATOM 0 H HIS A 465 -3.657 2.895 0.894 1.00 0.00 H new ATOM 0 HA HIS A 465 -3.019 5.054 -1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.513 2.144 -1.744 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -3.289 3.468 -2.871 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -1.341 0.785 -1.422 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.685 4.855 -2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.191 1.117 -1.499 1.00 0.00 H new ATOM 648 N SER A 466 -5.688 4.346 0.246 1.00 0.00 N ATOM 649 CA SER A 466 -7.107 4.673 0.292 1.00 0.00 C ATOM 650 C SER A 466 -7.324 6.178 0.161 1.00 0.00 C ATOM 651 O SER A 466 -8.424 6.623 -0.169 1.00 0.00 O ATOM 652 CB SER A 466 -7.699 4.186 1.611 1.00 0.00 C ATOM 653 OG SER A 466 -6.991 4.755 2.695 1.00 0.00 O ATOM 0 H SER A 466 -5.281 4.134 1.157 1.00 0.00 H new ATOM 0 HA SER A 466 -7.603 4.178 -0.543 1.00 0.00 H new ATOM 0 HB2 SER A 466 -8.753 4.459 1.670 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.648 3.098 1.663 1.00 0.00 H new ATOM 0 HG SER A 466 -6.286 4.139 2.985 1.00 0.00 H new ATOM 659 N MET A 467 -6.273 6.962 0.422 1.00 0.00 N ATOM 660 CA MET A 467 -6.312 8.411 0.320 1.00 0.00 C ATOM 661 C MET A 467 -6.240 8.828 -1.144 1.00 0.00 C ATOM 662 O MET A 467 -5.643 8.133 -1.968 1.00 0.00 O ATOM 663 CB MET A 467 -5.178 9.009 1.158 1.00 0.00 C ATOM 664 CG MET A 467 -3.808 8.537 0.661 1.00 0.00 C ATOM 665 SD MET A 467 -2.453 8.890 1.811 1.00 0.00 S ATOM 666 CE MET A 467 -2.864 7.702 3.115 1.00 0.00 C ATOM 0 H MET A 467 -5.366 6.598 0.712 1.00 0.00 H new ATOM 0 HA MET A 467 -7.252 8.795 0.716 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.227 10.097 1.116 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.306 8.724 2.202 1.00 0.00 H new ATOM 0 HG2 MET A 467 -3.848 7.463 0.479 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.594 9.014 -0.295 1.00 0.00 H new ATOM 0 HE1 MET A 467 -1.982 7.513 3.727 1.00 0.00 H new ATOM 0 HE2 MET A 467 -3.659 8.109 3.740 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.199 6.768 2.664 1.00 0.00 H new ATOM 676 N GLU A 468 -6.845 9.969 -1.479 1.00 0.00 N ATOM 677 CA GLU A 468 -6.940 10.418 -2.862 1.00 0.00 C ATOM 678 C GLU A 468 -5.616 10.975 -3.393 1.00 0.00 C ATOM 679 O GLU A 468 -5.500 11.241 -4.589 1.00 0.00 O ATOM 680 CB GLU A 468 -8.094 11.414 -3.007 1.00 0.00 C ATOM 681 CG GLU A 468 -8.001 12.620 -2.064 1.00 0.00 C ATOM 682 CD GLU A 468 -6.830 13.543 -2.393 1.00 0.00 C ATOM 683 OE1 GLU A 468 -6.808 14.078 -3.522 1.00 0.00 O ATOM 684 OE2 GLU A 468 -5.960 13.711 -1.508 1.00 0.00 O ATOM 0 H GLU A 468 -7.278 10.600 -0.804 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.156 9.551 -3.486 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -8.124 11.772 -4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -9.034 10.894 -2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -8.930 13.188 -2.116 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -7.901 12.266 -1.038 1.00 0.00 H new ATOM 691 N GLY A 469 -4.619 11.153 -2.519 1.00 0.00 N ATOM 692 CA GLY A 469 -3.344 11.737 -2.901 1.00 0.00 C ATOM 693 C GLY A 469 -2.354 10.719 -3.456 1.00 0.00 C ATOM 694 O GLY A 469 -1.396 11.118 -4.115 1.00 0.00 O ATOM 0 H GLY A 469 -4.680 10.895 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.517 12.510 -3.650 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -2.902 12.226 -2.033 1.00 0.00 H new ATOM 698 N LEU A 470 -2.564 9.418 -3.208 1.00 0.00 N ATOM 699 CA LEU A 470 -1.636 8.372 -3.629 1.00 0.00 C ATOM 700 C LEU A 470 -2.284 7.380 -4.597 1.00 0.00 C ATOM 701 O LEU A 470 -1.802 6.259 -4.746 1.00 0.00 O ATOM 702 CB LEU A 470 -1.021 7.654 -2.421 1.00 0.00 C ATOM 703 CG LEU A 470 -0.295 8.590 -1.447 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.380 7.774 -0.350 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.774 9.442 -2.124 1.00 0.00 C ATOM 0 H LEU A 470 -3.382 9.067 -2.710 1.00 0.00 H new ATOM 0 HA LEU A 470 -0.829 8.863 -4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.809 7.127 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.319 6.900 -2.777 1.00 0.00 H new ATOM 0 HG LEU A 470 -1.055 9.256 -1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.894 8.445 0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.372 7.203 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 470 1.102 7.090 -0.797 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.252 10.083 -1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.522 8.793 -2.579 1.00 0.00 H new ATOM 0 HD23 LEU A 470 0.313 10.060 -2.895 1.00 0.00 H new ATOM 717 N ARG A 471 -3.377 7.773 -5.262 1.00 0.00 N ATOM 718 CA ARG A 471 -4.081 6.909 -6.207 1.00 0.00 C ATOM 719 C ARG A 471 -3.261 6.644 -7.467 1.00 0.00 C ATOM 720 O ARG A 471 -3.679 5.855 -8.314 1.00 0.00 O ATOM 721 CB ARG A 471 -5.418 7.550 -6.590 1.00 0.00 C ATOM 722 CG ARG A 471 -6.362 7.615 -5.387 1.00 0.00 C ATOM 723 CD ARG A 471 -7.672 8.292 -5.788 1.00 0.00 C ATOM 724 NE ARG A 471 -7.455 9.701 -6.141 1.00 0.00 N ATOM 725 CZ ARG A 471 -8.310 10.443 -6.851 1.00 0.00 C ATOM 726 NH1 ARG A 471 -9.455 9.931 -7.292 1.00 0.00 N ATOM 727 NH2 ARG A 471 -8.019 11.710 -7.119 1.00 0.00 N ATOM 0 H ARG A 471 -3.795 8.698 -5.158 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.248 5.951 -5.716 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -5.246 8.555 -6.976 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -5.884 6.976 -7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -6.561 6.610 -5.016 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -5.891 8.168 -4.574 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -8.112 7.766 -6.635 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -8.385 8.226 -4.966 1.00 0.00 H new ATOM 0 HE ARG A 471 -6.593 10.143 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -9.691 8.959 -7.090 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -10.098 10.510 -7.833 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -7.145 12.115 -6.783 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -8.669 12.279 -7.661 1.00 0.00 H new ATOM 741 N HIS A 472 -2.101 7.294 -7.601 1.00 0.00 N ATOM 742 CA HIS A 472 -1.249 7.169 -8.771 1.00 0.00 C ATOM 743 C HIS A 472 -0.215 6.053 -8.622 1.00 0.00 C ATOM 744 O HIS A 472 0.541 5.799 -9.555 1.00 0.00 O ATOM 745 CB HIS A 472 -0.574 8.514 -9.030 1.00 0.00 C ATOM 746 CG HIS A 472 0.321 8.942 -7.895 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.112 9.424 -6.657 1.00 0.00 N ATOM 748 CD2 HIS A 472 1.684 8.910 -7.911 1.00 0.00 C ATOM 749 CE1 HIS A 472 1.006 9.663 -5.955 1.00 0.00 C ATOM 750 NE2 HIS A 472 2.097 9.369 -6.685 1.00 0.00 N ATOM 0 H HIS A 472 -1.730 7.925 -6.891 1.00 0.00 H new ATOM 0 HA HIS A 472 -1.868 6.893 -9.625 1.00 0.00 H new ATOM 0 HB2 HIS A 472 0.013 8.451 -9.947 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -1.338 9.274 -9.192 1.00 0.00 H new ATOM 0 HD2 HIS A 472 2.314 8.587 -8.727 1.00 0.00 H new ATOM 0 HE1 HIS A 472 1.027 10.040 -4.943 1.00 0.00 H new ATOM 0 HE2 HIS A 472 3.065 9.470 -6.380 1.00 0.00 H new ATOM 758 N HIS A 473 -0.170 5.384 -7.464 1.00 0.00 N ATOM 759 CA HIS A 473 0.750 4.279 -7.246 1.00 0.00 C ATOM 760 C HIS A 473 0.233 3.024 -7.943 1.00 0.00 C ATOM 761 O HIS A 473 -0.966 2.897 -8.191 1.00 0.00 O ATOM 762 CB HIS A 473 0.925 4.023 -5.745 1.00 0.00 C ATOM 763 CG HIS A 473 1.515 5.177 -4.976 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.805 5.172 -3.605 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.850 6.395 -5.495 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.266 6.405 -3.337 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.318 7.151 -4.449 1.00 0.00 N ATOM 0 H HIS A 473 -0.766 5.596 -6.664 1.00 0.00 H new ATOM 0 HA HIS A 473 1.721 4.539 -7.668 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.046 3.777 -5.316 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.563 3.150 -5.611 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.691 4.398 -2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.764 6.703 -6.526 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.556 6.749 -2.355 1.00 0.00 H new ATOM 775 N SER A 474 1.138 2.097 -8.259 1.00 0.00 N ATOM 776 CA SER A 474 0.781 0.823 -8.867 1.00 0.00 C ATOM 777 C SER A 474 1.572 -0.295 -8.192 1.00 0.00 C ATOM 778 O SER A 474 2.712 -0.086 -7.781 1.00 0.00 O ATOM 779 CB SER A 474 1.026 0.867 -10.376 1.00 0.00 C ATOM 780 OG SER A 474 2.372 1.195 -10.655 1.00 0.00 O ATOM 0 H SER A 474 2.139 2.212 -8.099 1.00 0.00 H new ATOM 0 HA SER A 474 -0.281 0.626 -8.721 1.00 0.00 H new ATOM 0 HB2 SER A 474 0.783 -0.100 -10.817 1.00 0.00 H new ATOM 0 HB3 SER A 474 0.365 1.602 -10.835 1.00 0.00 H new ATOM 0 HG SER A 474 2.509 1.216 -11.625 1.00 0.00 H new ATOM 786 N PRO A 475 0.976 -1.491 -8.073 1.00 0.00 N ATOM 787 CA PRO A 475 1.557 -2.595 -7.338 1.00 0.00 C ATOM 788 C PRO A 475 2.726 -3.224 -8.091 1.00 0.00 C ATOM 789 O PRO A 475 2.549 -3.821 -9.152 1.00 0.00 O ATOM 790 CB PRO A 475 0.407 -3.587 -7.155 1.00 0.00 C ATOM 791 CG PRO A 475 -0.458 -3.352 -8.393 1.00 0.00 C ATOM 792 CD PRO A 475 -0.325 -1.846 -8.614 1.00 0.00 C ATOM 0 HA PRO A 475 1.976 -2.272 -6.385 1.00 0.00 H new ATOM 0 HB2 PRO A 475 0.766 -4.615 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 475 -0.146 -3.397 -6.235 1.00 0.00 H new ATOM 0 HG2 PRO A 475 -0.100 -3.920 -9.251 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -1.494 -3.647 -8.225 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.392 -1.597 -9.673 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -1.123 -1.302 -8.108 1.00 0.00 H new ATOM 800 N LEU A 476 3.926 -3.089 -7.523 1.00 0.00 N ATOM 801 CA LEU A 476 5.115 -3.791 -7.981 1.00 0.00 C ATOM 802 C LEU A 476 5.249 -5.066 -7.153 1.00 0.00 C ATOM 803 O LEU A 476 4.480 -5.272 -6.214 1.00 0.00 O ATOM 804 CB LEU A 476 6.349 -2.892 -7.848 1.00 0.00 C ATOM 805 CG LEU A 476 6.567 -2.015 -9.084 1.00 0.00 C ATOM 806 CD1 LEU A 476 5.403 -1.061 -9.333 1.00 0.00 C ATOM 807 CD2 LEU A 476 7.837 -1.192 -8.891 1.00 0.00 C ATOM 0 H LEU A 476 4.096 -2.480 -6.722 1.00 0.00 H new ATOM 0 HA LEU A 476 5.030 -4.052 -9.036 1.00 0.00 H new ATOM 0 HB2 LEU A 476 6.239 -2.256 -6.969 1.00 0.00 H new ATOM 0 HB3 LEU A 476 7.231 -3.512 -7.685 1.00 0.00 H new ATOM 0 HG LEU A 476 6.649 -2.677 -9.946 1.00 0.00 H new ATOM 0 HD11 LEU A 476 5.607 -0.462 -10.220 1.00 0.00 H new ATOM 0 HD12 LEU A 476 4.489 -1.635 -9.485 1.00 0.00 H new ATOM 0 HD13 LEU A 476 5.280 -0.404 -8.472 1.00 0.00 H new ATOM 0 HD21 LEU A 476 8.000 -0.564 -9.767 1.00 0.00 H new ATOM 0 HD22 LEU A 476 7.732 -0.562 -8.008 1.00 0.00 H new ATOM 0 HD23 LEU A 476 8.688 -1.861 -8.760 1.00 0.00 H new