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= -0.193 USER MOD Set 1.2: A 452 CYS SG : rot -152:sc= 2.27 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 2.18 K(o=2.1,f=-20!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.433 K(o=2.1,f=-1.5!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -1.73 K(o=2.1,f=-13!) USER MOD Set 2.1: A 435 CYS SG : rot 176:sc= 0.327! USER MOD Set 2.2: A 438 CYS SG : rot 149:sc= -0.171 USER MOD Set 2.3: A 457 CYS SG : rot -24:sc= 1.41 USER MOD Set 2.4: A 460 CYS SG : rot -144:sc= 1.58 USER MOD Single : A 436 HIS : no HD1:sc= 0.273 K(o=0.27,f=-4.5!) USER MOD Single : A 439 SER OG : rot 180:sc=-0.00176 USER MOD Single : A 440 SER OG : rot 58:sc= 0.275 USER MOD Single : A 441 GLN : amide:sc= -0.109 K(o=-0.11,f=-4!) USER MOD Single : A 450 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 454 LYS NZ :NH3+ 166:sc= -0.0254 (180deg=-0.227) USER MOD Single : A 455 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 SER OG : rot 180:sc= 0 USER MOD Single : A 462 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 466 SER OG : rot -31:sc= 0.0438 USER MOD Single : A 467 MET CE :methyl 165:sc= -0.0133 (180deg=-0.299) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.153 -8.866 3.753 1.00 0.00 N ATOM 127 CA LEU A 434 8.064 -9.062 4.691 1.00 0.00 C ATOM 128 C LEU A 434 7.168 -7.822 4.646 1.00 0.00 C ATOM 129 O LEU A 434 7.672 -6.720 4.420 1.00 0.00 O ATOM 130 CB LEU A 434 8.684 -9.242 6.080 1.00 0.00 C ATOM 131 CG LEU A 434 7.673 -9.604 7.157 1.00 0.00 C ATOM 132 CD1 LEU A 434 7.014 -10.950 6.865 1.00 0.00 C ATOM 133 CD2 LEU A 434 8.416 -9.723 8.484 1.00 0.00 C ATOM 0 HA LEU A 434 7.461 -9.937 4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 434 9.444 -10.021 6.031 1.00 0.00 H new ATOM 0 HB3 LEU A 434 9.191 -8.320 6.365 1.00 0.00 H new ATOM 0 HG LEU A 434 6.903 -8.833 7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 434 6.296 -11.182 7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 434 6.498 -10.902 5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 434 7.776 -11.728 6.828 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.711 -9.982 9.274 1.00 0.00 H new ATOM 0 HD22 LEU A 434 9.176 -10.500 8.407 1.00 0.00 H new ATOM 0 HD23 LEU A 434 8.892 -8.772 8.721 1.00 0.00 H new ATOM 145 N CYS A 435 5.852 -7.969 4.854 1.00 0.00 N ATOM 146 CA CYS A 435 4.968 -6.815 4.910 1.00 0.00 C ATOM 147 C CYS A 435 5.438 -5.912 6.049 1.00 0.00 C ATOM 148 O CYS A 435 5.598 -6.370 7.182 1.00 0.00 O ATOM 149 CB CYS A 435 3.526 -7.289 5.105 1.00 0.00 C ATOM 150 SG CYS A 435 2.412 -5.886 5.350 1.00 0.00 S ATOM 0 H CYS A 435 5.388 -8.868 4.984 1.00 0.00 H new ATOM 0 HA CYS A 435 4.998 -6.245 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.207 -7.864 4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.472 -7.956 5.965 1.00 0.00 H new ATOM 0 HG CYS A 435 1.186 -6.312 5.420 1.00 0.00 H new ATOM 155 N HIS A 436 5.663 -4.627 5.760 1.00 0.00 N ATOM 156 CA HIS A 436 6.233 -3.712 6.740 1.00 0.00 C ATOM 157 C HIS A 436 5.173 -3.085 7.644 1.00 0.00 C ATOM 158 O HIS A 436 5.504 -2.242 8.477 1.00 0.00 O ATOM 159 CB HIS A 436 7.081 -2.650 6.035 1.00 0.00 C ATOM 160 CG HIS A 436 8.345 -3.213 5.437 1.00 0.00 C ATOM 161 ND1 HIS A 436 8.847 -2.911 4.169 1.00 0.00 N ATOM 162 CD2 HIS A 436 9.193 -4.088 6.054 1.00 0.00 C ATOM 163 CE1 HIS A 436 9.987 -3.611 4.057 1.00 0.00 C ATOM 164 NE2 HIS A 436 10.219 -4.327 5.171 1.00 0.00 N ATOM 0 H HIS A 436 5.458 -4.202 4.856 1.00 0.00 H new ATOM 0 HA HIS A 436 6.880 -4.291 7.399 1.00 0.00 H new ATOM 0 HB2 HIS A 436 6.489 -2.183 5.248 1.00 0.00 H new ATOM 0 HB3 HIS A 436 7.339 -1.866 6.747 1.00 0.00 H new ATOM 0 HD2 HIS A 436 9.080 -4.509 7.042 1.00 0.00 H new ATOM 0 HE1 HIS A 436 10.630 -3.600 3.190 1.00 0.00 H new ATOM 0 HE2 HIS A 436 11.017 -4.941 5.333 1.00 0.00 H new ATOM 172 N ILE A 437 3.906 -3.489 7.496 1.00 0.00 N ATOM 173 CA ILE A 437 2.822 -2.985 8.330 1.00 0.00 C ATOM 174 C ILE A 437 2.119 -4.135 9.045 1.00 0.00 C ATOM 175 O ILE A 437 1.523 -3.927 10.104 1.00 0.00 O ATOM 176 CB ILE A 437 1.820 -2.223 7.455 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.487 -1.120 6.626 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.705 -1.619 8.315 1.00 0.00 C ATOM 179 CD1 ILE A 437 3.083 0.006 7.473 1.00 0.00 C ATOM 0 H ILE A 437 3.610 -4.171 6.797 1.00 0.00 H new ATOM 0 HA ILE A 437 3.235 -2.313 9.082 1.00 0.00 H new ATOM 0 HB ILE A 437 1.396 -2.948 6.760 1.00 0.00 H new ATOM 0 HG12 ILE A 437 3.276 -1.561 6.017 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.753 -0.698 5.940 1.00 0.00 H new ATOM 0 HG21 ILE A 437 0.003 -1.082 7.677 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.180 -2.416 8.842 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.138 -0.929 9.039 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.538 0.751 6.820 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.295 0.474 8.063 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.841 -0.403 8.140 1.00 0.00 H new ATOM 191 N CYS A 438 2.190 -5.340 8.476 1.00 0.00 N ATOM 192 CA CYS A 438 1.461 -6.487 8.995 1.00 0.00 C ATOM 193 C CYS A 438 2.410 -7.622 9.366 1.00 0.00 C ATOM 194 O CYS A 438 2.157 -8.341 10.333 1.00 0.00 O ATOM 195 CB CYS A 438 0.481 -6.965 7.921 1.00 0.00 C ATOM 196 SG CYS A 438 -0.376 -5.554 7.177 1.00 0.00 S ATOM 0 H CYS A 438 2.751 -5.542 7.649 1.00 0.00 H new ATOM 0 HA CYS A 438 0.926 -6.190 9.897 1.00 0.00 H new ATOM 0 HB2 CYS A 438 1.017 -7.520 7.151 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.245 -7.649 8.360 1.00 0.00 H new ATOM 0 HG CYS A 438 -0.661 -5.824 5.938 1.00 0.00 H new ATOM 201 N SER A 439 3.489 -7.772 8.592 1.00 0.00 N ATOM 202 CA SER A 439 4.484 -8.835 8.737 1.00 0.00 C ATOM 203 C SER A 439 3.888 -10.213 9.032 1.00 0.00 C ATOM 204 O SER A 439 4.538 -11.055 9.654 1.00 0.00 O ATOM 205 CB SER A 439 5.595 -8.435 9.713 1.00 0.00 C ATOM 206 OG SER A 439 5.068 -7.903 10.913 1.00 0.00 O ATOM 0 H SER A 439 3.699 -7.136 7.823 1.00 0.00 H new ATOM 0 HA SER A 439 4.946 -8.952 7.757 1.00 0.00 H new ATOM 0 HB2 SER A 439 6.211 -9.305 9.940 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.245 -7.698 9.242 1.00 0.00 H new ATOM 0 HG SER A 439 5.803 -7.660 11.514 1.00 0.00 H new ATOM 212 N SER A 440 2.648 -10.446 8.587 1.00 0.00 N ATOM 213 CA SER A 440 1.972 -11.723 8.735 1.00 0.00 C ATOM 214 C SER A 440 2.164 -12.574 7.480 1.00 0.00 C ATOM 215 O SER A 440 1.834 -13.759 7.477 1.00 0.00 O ATOM 216 CB SER A 440 0.492 -11.466 8.991 1.00 0.00 C ATOM 217 OG SER A 440 0.319 -10.813 10.231 1.00 0.00 O ATOM 0 H SER A 440 2.087 -9.740 8.110 1.00 0.00 H new ATOM 0 HA SER A 440 2.396 -12.271 9.577 1.00 0.00 H new ATOM 0 HB2 SER A 440 0.077 -10.855 8.189 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.054 -12.409 8.989 1.00 0.00 H new ATOM 0 HG SER A 440 0.829 -9.976 10.234 1.00 0.00 H new ATOM 223 N GLN A 441 2.696 -11.965 6.419 1.00 0.00 N ATOM 224 CA GLN A 441 3.005 -12.631 5.162 1.00 0.00 C ATOM 225 C GLN A 441 4.157 -11.895 4.479 1.00 0.00 C ATOM 226 O GLN A 441 4.413 -10.732 4.800 1.00 0.00 O ATOM 227 CB GLN A 441 1.751 -12.683 4.283 1.00 0.00 C ATOM 228 CG GLN A 441 1.214 -11.287 3.955 1.00 0.00 C ATOM 229 CD GLN A 441 -0.072 -11.387 3.145 1.00 0.00 C ATOM 230 OE1 GLN A 441 -0.082 -11.133 1.944 1.00 0.00 O ATOM 231 NE2 GLN A 441 -1.171 -11.756 3.796 1.00 0.00 N ATOM 0 H GLN A 441 2.928 -10.972 6.414 1.00 0.00 H new ATOM 0 HA GLN A 441 3.319 -13.659 5.340 1.00 0.00 H new ATOM 0 HB2 GLN A 441 1.981 -13.209 3.356 1.00 0.00 H new ATOM 0 HB3 GLN A 441 0.977 -13.258 4.792 1.00 0.00 H new ATOM 0 HG2 GLN A 441 1.028 -10.737 4.877 1.00 0.00 H new ATOM 0 HG3 GLN A 441 1.961 -10.726 3.394 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -1.128 -11.960 4.794 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -2.057 -11.835 3.297 1.00 0.00 H new ATOM 240 N PRO A 442 4.857 -12.551 3.541 1.00 0.00 N ATOM 241 CA PRO A 442 6.036 -12.017 2.869 1.00 0.00 C ATOM 242 C PRO A 442 5.817 -10.675 2.167 1.00 0.00 C ATOM 243 O PRO A 442 6.779 -10.055 1.720 1.00 0.00 O ATOM 244 CB PRO A 442 6.438 -13.087 1.850 1.00 0.00 C ATOM 245 CG PRO A 442 5.884 -14.379 2.449 1.00 0.00 C ATOM 246 CD PRO A 442 4.583 -13.904 3.085 1.00 0.00 C ATOM 0 HA PRO A 442 6.806 -11.807 3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 442 6.011 -12.885 0.867 1.00 0.00 H new ATOM 0 HB3 PRO A 442 7.520 -13.135 1.724 1.00 0.00 H new ATOM 0 HG2 PRO A 442 5.712 -15.140 1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 442 6.563 -14.811 3.184 1.00 0.00 H new ATOM 0 HD2 PRO A 442 3.764 -13.920 2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 442 4.291 -14.548 3.914 1.00 0.00 H new ATOM 254 N GLY A 443 4.567 -10.217 2.061 1.00 0.00 N ATOM 255 CA GLY A 443 4.233 -8.983 1.369 1.00 0.00 C ATOM 256 C GLY A 443 4.295 -9.203 -0.139 1.00 0.00 C ATOM 257 O GLY A 443 5.352 -9.034 -0.745 1.00 0.00 O ATOM 0 H GLY A 443 3.759 -10.698 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.235 -8.653 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 443 4.926 -8.193 1.659 1.00 0.00 H new ATOM 261 N PRO A 444 3.165 -9.579 -0.756 1.00 0.00 N ATOM 262 CA PRO A 444 3.084 -9.876 -2.178 1.00 0.00 C ATOM 263 C PRO A 444 3.145 -8.603 -3.022 1.00 0.00 C ATOM 264 O PRO A 444 3.226 -8.684 -4.246 1.00 0.00 O ATOM 265 CB PRO A 444 1.741 -10.581 -2.343 1.00 0.00 C ATOM 266 CG PRO A 444 0.882 -9.931 -1.258 1.00 0.00 C ATOM 267 CD PRO A 444 1.877 -9.752 -0.116 1.00 0.00 C ATOM 0 HA PRO A 444 3.920 -10.488 -2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.322 -10.426 -3.337 1.00 0.00 H new ATOM 0 HB3 PRO A 444 1.829 -11.658 -2.198 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.465 -8.979 -1.586 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.043 -10.565 -0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 444 1.622 -8.887 0.496 1.00 0.00 H new ATOM 0 HD3 PRO A 444 1.879 -10.620 0.544 1.00 0.00 H new ATOM 275 N PHE A 445 3.107 -7.431 -2.379 1.00 0.00 N ATOM 276 CA PHE A 445 3.128 -6.151 -3.072 1.00 0.00 C ATOM 277 C PHE A 445 4.226 -5.241 -2.530 1.00 0.00 C ATOM 278 O PHE A 445 4.703 -5.421 -1.408 1.00 0.00 O ATOM 279 CB PHE A 445 1.763 -5.480 -2.937 1.00 0.00 C ATOM 280 CG PHE A 445 0.605 -6.341 -3.381 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.538 -6.808 -4.701 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.405 -6.678 -2.468 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.537 -7.613 -5.104 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.481 -7.481 -2.870 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.545 -7.951 -4.190 1.00 0.00 C ATOM 0 H PHE A 445 3.061 -7.350 -1.363 1.00 0.00 H new ATOM 0 HA PHE A 445 3.344 -6.330 -4.125 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.612 -5.195 -1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 445 1.763 -4.560 -3.522 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.313 -6.548 -5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.353 -6.317 -1.451 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.589 -7.973 -6.121 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -2.259 -7.737 -2.166 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.371 -8.573 -4.502 1.00 0.00 H new ATOM 295 N PHE A 446 4.619 -4.260 -3.342 1.00 0.00 N ATOM 296 CA PHE A 446 5.575 -3.227 -2.982 1.00 0.00 C ATOM 297 C PHE A 446 5.164 -1.934 -3.680 1.00 0.00 C ATOM 298 O PHE A 446 4.565 -1.974 -4.755 1.00 0.00 O ATOM 299 CB PHE A 446 6.983 -3.656 -3.403 1.00 0.00 C ATOM 300 CG PHE A 446 8.063 -2.637 -3.104 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.389 -1.656 -4.052 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.743 -2.673 -1.878 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.384 -0.711 -3.771 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.734 -1.723 -1.595 1.00 0.00 C ATOM 305 CZ PHE A 446 10.053 -0.738 -2.542 1.00 0.00 C ATOM 0 H PHE A 446 4.268 -4.164 -4.295 1.00 0.00 H new ATOM 0 HA PHE A 446 5.583 -3.069 -1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.231 -4.590 -2.898 1.00 0.00 H new ATOM 0 HB3 PHE A 446 6.982 -3.863 -4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 446 7.872 -1.629 -5.000 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.503 -3.434 -1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 446 9.636 0.040 -4.505 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.252 -1.749 -0.648 1.00 0.00 H new ATOM 0 HZ PHE A 446 10.813 -0.002 -2.323 1.00 0.00 H new ATOM 315 N CYS A 447 5.490 -0.791 -3.073 1.00 0.00 N ATOM 316 CA CYS A 447 5.150 0.510 -3.621 1.00 0.00 C ATOM 317 C CYS A 447 6.440 1.275 -3.921 1.00 0.00 C ATOM 318 O CYS A 447 7.281 1.453 -3.039 1.00 0.00 O ATOM 319 CB CYS A 447 4.263 1.237 -2.613 1.00 0.00 C ATOM 320 SG CYS A 447 3.594 2.748 -3.354 1.00 0.00 S ATOM 0 H CYS A 447 5.997 -0.748 -2.189 1.00 0.00 H new ATOM 0 HA CYS A 447 4.598 0.421 -4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.448 0.586 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.839 1.484 -1.721 1.00 0.00 H new ATOM 0 HG CYS A 447 3.506 3.674 -2.446 1.00 0.00 H new ATOM 325 N ARG A 448 6.596 1.726 -5.169 1.00 0.00 N ATOM 326 CA ARG A 448 7.838 2.326 -5.641 1.00 0.00 C ATOM 327 C ARG A 448 7.873 3.848 -5.519 1.00 0.00 C ATOM 328 O ARG A 448 8.809 4.481 -6.004 1.00 0.00 O ATOM 329 CB ARG A 448 8.159 1.843 -7.060 1.00 0.00 C ATOM 330 CG ARG A 448 7.262 2.425 -8.163 1.00 0.00 C ATOM 331 CD ARG A 448 5.790 2.030 -8.027 1.00 0.00 C ATOM 332 NE ARG A 448 5.087 2.220 -9.305 1.00 0.00 N ATOM 333 CZ ARG A 448 4.246 3.218 -9.599 1.00 0.00 C ATOM 334 NH1 ARG A 448 3.940 4.162 -8.715 1.00 0.00 N ATOM 335 NH2 ARG A 448 3.695 3.274 -10.809 1.00 0.00 N ATOM 0 H ARG A 448 5.863 1.684 -5.877 1.00 0.00 H new ATOM 0 HA ARG A 448 8.629 1.982 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 448 9.196 2.092 -7.287 1.00 0.00 H new ATOM 0 HB3 ARG A 448 8.080 0.756 -7.084 1.00 0.00 H new ATOM 0 HG2 ARG A 448 7.341 3.512 -8.148 1.00 0.00 H new ATOM 0 HG3 ARG A 448 7.631 2.092 -9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 448 5.714 0.989 -7.714 1.00 0.00 H new ATOM 0 HD3 ARG A 448 5.316 2.631 -7.251 1.00 0.00 H new ATOM 0 HE ARG A 448 5.256 1.527 -10.034 1.00 0.00 H new ATOM 0 HH11 ARG A 448 4.350 4.139 -7.781 1.00 0.00 H new ATOM 0 HH12 ARG A 448 3.295 4.910 -8.970 1.00 0.00 H new ATOM 0 HH21 ARG A 448 3.915 2.560 -11.503 1.00 0.00 H new ATOM 0 HH22 ARG A 448 3.053 4.031 -11.042 1.00 0.00 H new ATOM 349 N ASP A 449 6.868 4.446 -4.877 1.00 0.00 N ATOM 350 CA ASP A 449 6.806 5.886 -4.700 1.00 0.00 C ATOM 351 C ASP A 449 7.655 6.331 -3.509 1.00 0.00 C ATOM 352 O ASP A 449 7.959 5.541 -2.614 1.00 0.00 O ATOM 353 CB ASP A 449 5.348 6.298 -4.552 1.00 0.00 C ATOM 354 CG ASP A 449 4.594 6.070 -5.861 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.251 4.900 -6.133 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.370 7.071 -6.577 1.00 0.00 O ATOM 0 H ASP A 449 6.080 3.943 -4.469 1.00 0.00 H new ATOM 0 HA ASP A 449 7.223 6.385 -5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 449 4.881 5.724 -3.751 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.287 7.349 -4.268 1.00 0.00 H new ATOM 361 N GLN A 450 8.038 7.610 -3.501 1.00 0.00 N ATOM 362 CA GLN A 450 8.948 8.169 -2.508 1.00 0.00 C ATOM 363 C GLN A 450 8.293 8.330 -1.138 1.00 0.00 C ATOM 364 O GLN A 450 8.956 8.735 -0.183 1.00 0.00 O ATOM 365 CB GLN A 450 9.474 9.523 -2.999 1.00 0.00 C ATOM 366 CG GLN A 450 10.161 9.380 -4.357 1.00 0.00 C ATOM 367 CD GLN A 450 10.767 10.693 -4.840 1.00 0.00 C ATOM 368 OE1 GLN A 450 10.682 11.719 -4.166 1.00 0.00 O ATOM 369 NE2 GLN A 450 11.394 10.673 -6.014 1.00 0.00 N ATOM 0 H GLN A 450 7.720 8.290 -4.192 1.00 0.00 H new ATOM 0 HA GLN A 450 9.772 7.466 -2.387 1.00 0.00 H new ATOM 0 HB2 GLN A 450 8.650 10.232 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 450 10.177 9.930 -2.272 1.00 0.00 H new ATOM 0 HG2 GLN A 450 10.944 8.625 -4.288 1.00 0.00 H new ATOM 0 HG3 GLN A 450 9.439 9.024 -5.091 1.00 0.00 H new ATOM 0 HE21 GLN A 450 11.447 9.806 -6.549 1.00 0.00 H new ATOM 0 HE22 GLN A 450 11.821 11.524 -6.379 1.00 0.00 H new ATOM 378 N VAL A 451 7.000 8.013 -1.028 1.00 0.00 N ATOM 379 CA VAL A 451 6.258 8.150 0.217 1.00 0.00 C ATOM 380 C VAL A 451 5.830 6.794 0.769 1.00 0.00 C ATOM 381 O VAL A 451 5.203 6.730 1.826 1.00 0.00 O ATOM 382 CB VAL A 451 5.059 9.083 0.022 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.521 10.443 -0.503 1.00 0.00 C ATOM 384 CG2 VAL A 451 4.055 8.492 -0.963 1.00 0.00 C ATOM 0 H VAL A 451 6.443 7.654 -1.803 1.00 0.00 H new ATOM 0 HA VAL A 451 6.920 8.597 0.959 1.00 0.00 H new ATOM 0 HB VAL A 451 4.578 9.204 0.993 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.657 11.094 -0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 451 6.209 10.894 0.212 1.00 0.00 H new ATOM 0 HG13 VAL A 451 6.027 10.311 -1.460 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.215 9.177 -1.081 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.538 8.341 -1.928 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.693 7.536 -0.584 1.00 0.00 H new ATOM 394 N CYS A 452 6.168 5.710 0.063 1.00 0.00 N ATOM 395 CA CYS A 452 5.880 4.359 0.512 1.00 0.00 C ATOM 396 C CYS A 452 7.188 3.577 0.644 1.00 0.00 C ATOM 397 O CYS A 452 7.610 3.267 1.757 1.00 0.00 O ATOM 398 CB CYS A 452 4.904 3.683 -0.452 1.00 0.00 C ATOM 399 SG CYS A 452 3.376 4.643 -0.629 1.00 0.00 S ATOM 0 H CYS A 452 6.649 5.753 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 452 5.403 4.386 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 452 5.376 3.565 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 452 4.667 2.683 -0.090 1.00 0.00 H new ATOM 0 HG CYS A 452 2.393 3.844 -0.921 1.00 0.00 H new ATOM 404 N PHE A 453 7.821 3.264 -0.492 1.00 0.00 N ATOM 405 CA PHE A 453 9.114 2.594 -0.579 1.00 0.00 C ATOM 406 C PHE A 453 9.237 1.357 0.322 1.00 0.00 C ATOM 407 O PHE A 453 10.318 1.060 0.832 1.00 0.00 O ATOM 408 CB PHE A 453 10.234 3.617 -0.352 1.00 0.00 C ATOM 409 CG PHE A 453 11.609 3.128 -0.766 1.00 0.00 C ATOM 410 CD1 PHE A 453 11.877 2.843 -2.112 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.618 2.962 0.194 1.00 0.00 C ATOM 412 CE1 PHE A 453 13.147 2.387 -2.499 1.00 0.00 C ATOM 413 CE2 PHE A 453 13.887 2.506 -0.190 1.00 0.00 C ATOM 414 CZ PHE A 453 14.151 2.220 -1.535 1.00 0.00 C ATOM 0 H PHE A 453 7.428 3.481 -1.408 1.00 0.00 H new ATOM 0 HA PHE A 453 9.210 2.188 -1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 453 10.000 4.525 -0.907 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.258 3.886 0.704 1.00 0.00 H new ATOM 0 HD1 PHE A 453 11.104 2.975 -2.854 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.417 3.186 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 453 13.350 2.165 -3.536 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.661 2.375 0.552 1.00 0.00 H new ATOM 0 HZ PHE A 453 15.129 1.870 -1.830 1.00 0.00 H new ATOM 424 N LYS A 454 8.133 0.627 0.528 1.00 0.00 N ATOM 425 CA LYS A 454 8.105 -0.530 1.415 1.00 0.00 C ATOM 426 C LYS A 454 7.245 -1.650 0.839 1.00 0.00 C ATOM 427 O LYS A 454 6.504 -1.443 -0.122 1.00 0.00 O ATOM 428 CB LYS A 454 7.566 -0.104 2.784 1.00 0.00 C ATOM 429 CG LYS A 454 8.613 0.693 3.563 1.00 0.00 C ATOM 430 CD LYS A 454 8.036 1.131 4.908 1.00 0.00 C ATOM 431 CE LYS A 454 9.064 1.941 5.699 1.00 0.00 C ATOM 432 NZ LYS A 454 9.413 3.200 5.014 1.00 0.00 N ATOM 0 H LYS A 454 7.238 0.827 0.082 1.00 0.00 H new ATOM 0 HA LYS A 454 9.121 -0.912 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 454 6.668 0.500 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 454 7.277 -0.986 3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.504 0.084 3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.921 1.566 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 454 7.140 1.730 4.747 1.00 0.00 H new ATOM 0 HD3 LYS A 454 7.735 0.255 5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 454 8.667 2.164 6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 454 9.964 1.344 5.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 9.918 3.826 5.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 10.023 2.993 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 8.545 3.670 4.688 1.00 0.00 H new ATOM 446 N TYR A 455 7.349 -2.843 1.434 1.00 0.00 N ATOM 447 CA TYR A 455 6.537 -3.993 1.066 1.00 0.00 C ATOM 448 C TYR A 455 5.221 -3.958 1.837 1.00 0.00 C ATOM 449 O TYR A 455 5.165 -3.456 2.960 1.00 0.00 O ATOM 450 CB TYR A 455 7.291 -5.295 1.341 1.00 0.00 C ATOM 451 CG TYR A 455 8.360 -5.617 0.325 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.024 -6.352 -0.822 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.679 -5.185 0.525 1.00 0.00 C ATOM 454 CE1 TYR A 455 9.007 -6.660 -1.773 1.00 0.00 C ATOM 455 CE2 TYR A 455 10.668 -5.492 -0.419 1.00 0.00 C ATOM 456 CZ TYR A 455 10.337 -6.239 -1.571 1.00 0.00 C ATOM 457 OH TYR A 455 11.294 -6.548 -2.490 1.00 0.00 O ATOM 0 H TYR A 455 8.007 -3.033 2.190 1.00 0.00 H new ATOM 0 HA TYR A 455 6.323 -3.950 -0.002 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.750 -5.235 2.328 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.575 -6.117 1.372 1.00 0.00 H new ATOM 0 HD1 TYR A 455 7.006 -6.681 -0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 455 9.933 -4.615 1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 455 8.746 -7.219 -2.659 1.00 0.00 H new ATOM 0 HE2 TYR A 455 11.683 -5.157 -0.266 1.00 0.00 H new ATOM 0 HH TYR A 455 12.156 -6.182 -2.200 1.00 0.00 H new ATOM 467 N PHE A 456 4.164 -4.495 1.231 1.00 0.00 N ATOM 468 CA PHE A 456 2.827 -4.482 1.803 1.00 0.00 C ATOM 469 C PHE A 456 2.040 -5.715 1.369 1.00 0.00 C ATOM 470 O PHE A 456 2.485 -6.497 0.529 1.00 0.00 O ATOM 471 CB PHE A 456 2.080 -3.234 1.317 1.00 0.00 C ATOM 472 CG PHE A 456 2.720 -1.909 1.672 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.511 -1.338 2.935 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.514 -1.241 0.728 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.090 -0.099 3.253 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.095 -0.005 1.045 1.00 0.00 C ATOM 477 CZ PHE A 456 3.877 0.570 2.305 1.00 0.00 C ATOM 0 H PHE A 456 4.216 -4.954 0.322 1.00 0.00 H new ATOM 0 HA PHE A 456 2.918 -4.478 2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 456 1.981 -3.291 0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.071 -3.252 1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 456 1.903 -1.852 3.665 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.678 -1.680 -0.245 1.00 0.00 H new ATOM 0 HE1 PHE A 456 2.929 0.338 4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 456 4.711 0.504 0.318 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.315 1.528 2.545 1.00 0.00 H new ATOM 487 N CYS A 457 0.859 -5.863 1.969 1.00 0.00 N ATOM 488 CA CYS A 457 -0.123 -6.883 1.655 1.00 0.00 C ATOM 489 C CYS A 457 -1.441 -6.180 1.324 1.00 0.00 C ATOM 490 O CYS A 457 -1.521 -4.955 1.416 1.00 0.00 O ATOM 491 CB CYS A 457 -0.236 -7.855 2.832 1.00 0.00 C ATOM 492 SG CYS A 457 -0.628 -6.952 4.352 1.00 0.00 S ATOM 0 H CYS A 457 0.554 -5.244 2.720 1.00 0.00 H new ATOM 0 HA CYS A 457 0.168 -7.477 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -1.011 -8.595 2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.700 -8.400 2.955 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.244 -5.716 4.234 1.00 0.00 H new ATOM 497 N ARG A 458 -2.477 -6.929 0.937 1.00 0.00 N ATOM 498 CA ARG A 458 -3.722 -6.319 0.483 1.00 0.00 C ATOM 499 C ARG A 458 -4.316 -5.398 1.551 1.00 0.00 C ATOM 500 O ARG A 458 -4.899 -4.365 1.225 1.00 0.00 O ATOM 501 CB ARG A 458 -4.704 -7.431 0.108 1.00 0.00 C ATOM 502 CG ARG A 458 -5.989 -6.853 -0.489 1.00 0.00 C ATOM 503 CD ARG A 458 -6.955 -7.972 -0.884 1.00 0.00 C ATOM 504 NE ARG A 458 -6.397 -8.809 -1.952 1.00 0.00 N ATOM 505 CZ ARG A 458 -6.950 -9.947 -2.379 1.00 0.00 C ATOM 506 NH1 ARG A 458 -8.085 -10.392 -1.839 1.00 0.00 N ATOM 507 NH2 ARG A 458 -6.371 -10.650 -3.349 1.00 0.00 N ATOM 0 H ARG A 458 -2.476 -7.949 0.930 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.520 -5.698 -0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -4.237 -8.106 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -4.944 -8.022 0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -6.467 -6.192 0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.749 -6.248 -1.363 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -7.175 -8.589 -0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -7.899 -7.540 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 458 -5.532 -8.502 -2.397 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -8.537 -9.862 -1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -8.501 -11.262 -2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -5.502 -10.320 -3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -6.796 -11.519 -3.673 1.00 0.00 H new ATOM 521 N SER A 459 -4.164 -5.769 2.825 1.00 0.00 N ATOM 522 CA SER A 459 -4.744 -5.024 3.929 1.00 0.00 C ATOM 523 C SER A 459 -4.095 -3.654 4.075 1.00 0.00 C ATOM 524 O SER A 459 -4.795 -2.644 4.131 1.00 0.00 O ATOM 525 CB SER A 459 -4.559 -5.822 5.215 1.00 0.00 C ATOM 526 OG SER A 459 -5.310 -7.018 5.151 1.00 0.00 O ATOM 0 H SER A 459 -3.636 -6.593 3.112 1.00 0.00 H new ATOM 0 HA SER A 459 -5.804 -4.871 3.728 1.00 0.00 H new ATOM 0 HB2 SER A 459 -3.504 -6.052 5.362 1.00 0.00 H new ATOM 0 HB3 SER A 459 -4.878 -5.228 6.071 1.00 0.00 H new ATOM 0 HG SER A 459 -5.186 -7.527 5.979 1.00 0.00 H new ATOM 532 N CYS A 460 -2.763 -3.614 4.134 1.00 0.00 N ATOM 533 CA CYS A 460 -2.055 -2.370 4.385 1.00 0.00 C ATOM 534 C CYS A 460 -1.792 -1.594 3.096 1.00 0.00 C ATOM 535 O CYS A 460 -1.496 -0.400 3.150 1.00 0.00 O ATOM 536 CB CYS A 460 -0.786 -2.667 5.177 1.00 0.00 C ATOM 537 SG CYS A 460 0.198 -3.925 4.336 1.00 0.00 S ATOM 0 H CYS A 460 -2.160 -4.428 4.011 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.682 -1.712 4.988 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.200 -1.755 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -1.046 -3.009 6.179 1.00 0.00 H new ATOM 0 HG CYS A 460 0.759 -4.698 5.218 1.00 0.00 H new ATOM 542 N TRP A 461 -1.903 -2.249 1.936 1.00 0.00 N ATOM 543 CA TRP A 461 -1.832 -1.539 0.674 1.00 0.00 C ATOM 544 C TRP A 461 -3.001 -0.568 0.594 1.00 0.00 C ATOM 545 O TRP A 461 -2.842 0.540 0.096 1.00 0.00 O ATOM 546 CB TRP A 461 -1.885 -2.513 -0.504 1.00 0.00 C ATOM 547 CG TRP A 461 -1.877 -1.827 -1.834 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.969 -1.440 -2.528 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.737 -1.415 -2.644 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.585 -0.801 -3.691 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.213 -0.729 -3.798 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.658 -1.534 -2.498 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.354 -0.155 -4.740 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.529 -0.980 -3.451 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.030 -0.282 -4.558 1.00 0.00 C ATOM 0 H TRP A 461 -2.040 -3.256 1.854 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.888 -0.997 0.621 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -1.033 -3.190 -0.446 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.784 -3.124 -0.422 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.991 -1.606 -2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.235 -0.429 -4.383 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.063 -2.057 -1.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.750 0.377 -5.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.596 -1.094 -3.329 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.711 0.158 -5.271 1.00 0.00 H new ATOM 566 N HIS A 462 -4.178 -0.968 1.083 1.00 0.00 N ATOM 567 CA HIS A 462 -5.329 -0.080 1.079 1.00 0.00 C ATOM 568 C HIS A 462 -5.231 0.942 2.210 1.00 0.00 C ATOM 569 O HIS A 462 -5.780 2.033 2.092 1.00 0.00 O ATOM 570 CB HIS A 462 -6.610 -0.906 1.183 1.00 0.00 C ATOM 571 CG HIS A 462 -6.859 -1.780 -0.022 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.557 -1.438 -1.343 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.419 -3.024 0.003 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.949 -2.490 -2.083 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.471 -3.454 -1.301 1.00 0.00 N ATOM 0 H HIS A 462 -4.352 -1.891 1.481 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.349 0.477 0.142 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.558 -1.533 2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.457 -0.233 1.316 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.755 -3.564 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.858 -2.553 -3.157 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.841 -4.349 -1.621 1.00 0.00 H new ATOM 583 N TRP A 463 -4.537 0.620 3.305 1.00 0.00 N ATOM 584 CA TRP A 463 -4.366 1.587 4.386 1.00 0.00 C ATOM 585 C TRP A 463 -3.434 2.724 3.968 1.00 0.00 C ATOM 586 O TRP A 463 -3.373 3.748 4.649 1.00 0.00 O ATOM 587 CB TRP A 463 -3.824 0.890 5.632 1.00 0.00 C ATOM 588 CG TRP A 463 -4.685 -0.182 6.225 1.00 0.00 C ATOM 589 CD1 TRP A 463 -6.026 -0.300 6.082 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.284 -1.303 7.070 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.472 -1.411 6.767 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.435 -2.074 7.389 1.00 0.00 C ATOM 593 CE3 TRP A 463 -3.053 -1.752 7.584 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.370 -3.231 8.175 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -2.975 -2.910 8.370 1.00 0.00 C ATOM 596 CH2 TRP A 463 -4.127 -3.651 8.672 1.00 0.00 C ATOM 0 H TRP A 463 -4.093 -0.285 3.463 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.341 2.018 4.613 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.857 0.453 5.385 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.646 1.647 6.396 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.652 0.374 5.517 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.448 -1.706 6.808 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -2.153 -1.195 7.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -6.265 -3.793 8.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -2.017 -3.235 8.747 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -4.058 -4.539 9.283 1.00 0.00 H new ATOM 607 N ARG A 464 -2.704 2.555 2.857 1.00 0.00 N ATOM 608 CA ARG A 464 -1.794 3.571 2.347 1.00 0.00 C ATOM 609 C ARG A 464 -2.253 4.130 1.002 1.00 0.00 C ATOM 610 O ARG A 464 -1.774 5.184 0.594 1.00 0.00 O ATOM 611 CB ARG A 464 -0.393 2.960 2.254 1.00 0.00 C ATOM 612 CG ARG A 464 0.679 3.923 1.737 1.00 0.00 C ATOM 613 CD ARG A 464 0.817 5.169 2.618 1.00 0.00 C ATOM 614 NE ARG A 464 1.248 4.822 3.977 1.00 0.00 N ATOM 615 CZ ARG A 464 2.520 4.613 4.328 1.00 0.00 C ATOM 616 NH1 ARG A 464 3.499 4.708 3.436 1.00 0.00 N ATOM 617 NH2 ARG A 464 2.816 4.309 5.589 1.00 0.00 N ATOM 0 H ARG A 464 -2.733 1.707 2.291 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.782 4.418 3.033 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.099 2.602 3.241 1.00 0.00 H new ATOM 0 HB3 ARG A 464 -0.431 2.090 1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 464 1.637 3.405 1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 464 0.432 4.226 0.720 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.537 5.854 2.171 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -0.138 5.693 2.661 1.00 0.00 H new ATOM 0 HE ARG A 464 0.532 4.735 4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 464 3.285 4.944 2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 464 4.465 4.545 3.720 1.00 0.00 H new ATOM 0 HH21 ARG A 464 2.073 4.236 6.284 1.00 0.00 H new ATOM 0 HH22 ARG A 464 3.786 4.149 5.861 1.00 0.00 H new ATOM 631 N HIS A 465 -3.169 3.450 0.304 1.00 0.00 N ATOM 632 CA HIS A 465 -3.536 3.842 -1.052 1.00 0.00 C ATOM 633 C HIS A 465 -5.046 3.958 -1.278 1.00 0.00 C ATOM 634 O HIS A 465 -5.467 4.269 -2.391 1.00 0.00 O ATOM 635 CB HIS A 465 -2.911 2.856 -2.039 1.00 0.00 C ATOM 636 CG HIS A 465 -1.419 2.728 -1.881 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.727 1.551 -1.723 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.495 3.743 -1.864 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.579 1.845 -1.623 1.00 0.00 C ATOM 640 NE2 HIS A 465 0.781 3.173 -1.712 1.00 0.00 N ATOM 0 H HIS A 465 -3.665 2.631 0.657 1.00 0.00 H new ATOM 0 HA HIS A 465 -3.146 4.846 -1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.370 1.877 -1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -3.136 3.177 -3.056 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -1.135 0.617 -1.688 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.711 4.797 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.363 1.114 -1.489 1.00 0.00 H new ATOM 648 N SER A 466 -5.874 3.716 -0.254 1.00 0.00 N ATOM 649 CA SER A 466 -7.315 3.919 -0.383 1.00 0.00 C ATOM 650 C SER A 466 -7.642 5.409 -0.266 1.00 0.00 C ATOM 651 O SER A 466 -8.747 5.838 -0.598 1.00 0.00 O ATOM 652 CB SER A 466 -8.048 3.101 0.679 1.00 0.00 C ATOM 653 OG SER A 466 -9.445 3.211 0.503 1.00 0.00 O ATOM 0 H SER A 466 -5.572 3.383 0.662 1.00 0.00 H new ATOM 0 HA SER A 466 -7.649 3.578 -1.363 1.00 0.00 H new ATOM 0 HB2 SER A 466 -7.747 2.055 0.614 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.771 3.451 1.673 1.00 0.00 H new ATOM 0 HG SER A 466 -9.659 4.092 0.130 1.00 0.00 H new ATOM 659 N MET A 467 -6.673 6.200 0.207 1.00 0.00 N ATOM 660 CA MET A 467 -6.812 7.642 0.307 1.00 0.00 C ATOM 661 C MET A 467 -6.702 8.269 -1.081 1.00 0.00 C ATOM 662 O MET A 467 -6.062 7.713 -1.972 1.00 0.00 O ATOM 663 CB MET A 467 -5.757 8.199 1.270 1.00 0.00 C ATOM 664 CG MET A 467 -4.339 7.922 0.761 1.00 0.00 C ATOM 665 SD MET A 467 -3.017 8.561 1.824 1.00 0.00 S ATOM 666 CE MET A 467 -3.258 7.489 3.263 1.00 0.00 C ATOM 0 H MET A 467 -5.771 5.849 0.530 1.00 0.00 H new ATOM 0 HA MET A 467 -7.794 7.893 0.708 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.900 9.273 1.388 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.887 7.750 2.255 1.00 0.00 H new ATOM 0 HG2 MET A 467 -4.210 6.845 0.651 1.00 0.00 H new ATOM 0 HG3 MET A 467 -4.232 8.359 -0.232 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.383 7.546 3.910 1.00 0.00 H new ATOM 0 HE2 MET A 467 -4.140 7.814 3.815 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.397 6.460 2.931 1.00 0.00 H new ATOM 676 N GLU A 468 -7.328 9.431 -1.269 1.00 0.00 N ATOM 677 CA GLU A 468 -7.356 10.091 -2.563 1.00 0.00 C ATOM 678 C GLU A 468 -5.991 10.689 -2.914 1.00 0.00 C ATOM 679 O GLU A 468 -5.744 11.042 -4.068 1.00 0.00 O ATOM 680 CB GLU A 468 -8.452 11.161 -2.528 1.00 0.00 C ATOM 681 CG GLU A 468 -8.709 11.758 -3.913 1.00 0.00 C ATOM 682 CD GLU A 468 -9.894 12.724 -3.871 1.00 0.00 C ATOM 683 OE1 GLU A 468 -9.661 13.908 -3.544 1.00 0.00 O ATOM 684 OE2 GLU A 468 -11.020 12.271 -4.169 1.00 0.00 O ATOM 0 H GLU A 468 -7.824 9.933 -0.532 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.579 9.365 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -9.374 10.724 -2.144 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -8.163 11.954 -1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -7.818 12.281 -4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -8.909 10.960 -4.628 1.00 0.00 H new ATOM 691 N GLY A 469 -5.096 10.810 -1.929 1.00 0.00 N ATOM 692 CA GLY A 469 -3.798 11.426 -2.132 1.00 0.00 C ATOM 693 C GLY A 469 -2.787 10.496 -2.803 1.00 0.00 C ATOM 694 O GLY A 469 -1.900 10.982 -3.501 1.00 0.00 O ATOM 0 H GLY A 469 -5.257 10.483 -0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.919 12.321 -2.743 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -3.402 11.748 -1.169 1.00 0.00 H new ATOM 698 N LEU A 470 -2.907 9.175 -2.606 1.00 0.00 N ATOM 699 CA LEU A 470 -1.943 8.207 -3.125 1.00 0.00 C ATOM 700 C LEU A 470 -2.611 7.125 -3.977 1.00 0.00 C ATOM 701 O LEU A 470 -2.036 6.057 -4.181 1.00 0.00 O ATOM 702 CB LEU A 470 -1.143 7.565 -1.985 1.00 0.00 C ATOM 703 CG LEU A 470 -0.380 8.555 -1.100 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.450 7.786 -0.078 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.570 9.459 -1.880 1.00 0.00 C ATOM 0 H LEU A 470 -3.675 8.753 -2.083 1.00 0.00 H new ATOM 0 HA LEU A 470 -1.259 8.758 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.826 6.991 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.432 6.858 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 470 -1.134 9.185 -0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.994 8.489 0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.209 7.177 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 470 1.159 7.141 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.077 10.135 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.309 8.849 -2.399 1.00 0.00 H new ATOM 0 HD23 LEU A 470 0.004 10.041 -2.607 1.00 0.00 H new ATOM 717 N ARG A 471 -3.822 7.386 -4.478 1.00 0.00 N ATOM 718 CA ARG A 471 -4.556 6.422 -5.296 1.00 0.00 C ATOM 719 C ARG A 471 -3.910 6.203 -6.668 1.00 0.00 C ATOM 720 O ARG A 471 -4.422 5.430 -7.475 1.00 0.00 O ATOM 721 CB ARG A 471 -6.017 6.864 -5.443 1.00 0.00 C ATOM 722 CG ARG A 471 -6.120 8.189 -6.199 1.00 0.00 C ATOM 723 CD ARG A 471 -7.586 8.578 -6.350 1.00 0.00 C ATOM 724 NE ARG A 471 -7.727 9.860 -7.049 1.00 0.00 N ATOM 725 CZ ARG A 471 -8.898 10.380 -7.430 1.00 0.00 C ATOM 726 NH1 ARG A 471 -10.041 9.740 -7.190 1.00 0.00 N ATOM 727 NH2 ARG A 471 -8.932 11.550 -8.060 1.00 0.00 N ATOM 0 H ARG A 471 -4.316 8.266 -4.328 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.521 5.462 -4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -6.581 6.096 -5.972 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.469 6.969 -4.457 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -5.580 8.969 -5.662 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -5.655 8.097 -7.180 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -8.116 7.801 -6.901 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -8.050 8.645 -5.366 1.00 0.00 H new ATOM 0 HE ARG A 471 -6.879 10.387 -7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -10.031 8.840 -6.709 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -10.927 10.149 -7.487 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -8.065 12.051 -8.253 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -9.825 11.947 -8.351 1.00 0.00 H new ATOM 741 N HIS A 472 -2.790 6.882 -6.939 1.00 0.00 N ATOM 742 CA HIS A 472 -2.093 6.808 -8.213 1.00 0.00 C ATOM 743 C HIS A 472 -0.932 5.817 -8.180 1.00 0.00 C ATOM 744 O HIS A 472 -0.274 5.614 -9.201 1.00 0.00 O ATOM 745 CB HIS A 472 -1.611 8.211 -8.586 1.00 0.00 C ATOM 746 CG HIS A 472 -0.626 8.762 -7.587 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.945 9.213 -6.304 1.00 0.00 N ATOM 748 CD2 HIS A 472 0.717 8.889 -7.788 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.220 9.605 -5.762 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.233 9.431 -6.633 1.00 0.00 N ATOM 0 H HIS A 472 -2.342 7.504 -6.266 1.00 0.00 H new ATOM 0 HA HIS A 472 -2.784 6.438 -8.971 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -1.148 8.183 -9.572 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -2.468 8.881 -8.655 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.267 8.618 -8.677 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.330 10.005 -4.765 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.212 9.661 -6.465 1.00 0.00 H new ATOM 758 N HIS A 473 -0.666 5.195 -7.027 1.00 0.00 N ATOM 759 CA HIS A 473 0.398 4.212 -6.901 1.00 0.00 C ATOM 760 C HIS A 473 -0.020 2.895 -7.556 1.00 0.00 C ATOM 761 O HIS A 473 -1.209 2.623 -7.705 1.00 0.00 O ATOM 762 CB HIS A 473 0.751 3.997 -5.428 1.00 0.00 C ATOM 763 CG HIS A 473 1.310 5.221 -4.739 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.728 5.272 -3.402 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.487 6.447 -5.306 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.128 6.537 -3.203 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.005 7.259 -4.327 1.00 0.00 N ATOM 0 H HIS A 473 -1.183 5.362 -6.163 1.00 0.00 H new ATOM 0 HA HIS A 473 1.285 4.585 -7.414 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.143 3.671 -4.896 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.479 3.189 -5.355 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.728 4.510 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.264 6.726 -6.325 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.499 6.922 -2.265 1.00 0.00 H new ATOM 775 N SER A 474 0.964 2.080 -7.941 1.00 0.00 N ATOM 776 CA SER A 474 0.710 0.789 -8.566 1.00 0.00 C ATOM 777 C SER A 474 1.606 -0.278 -7.944 1.00 0.00 C ATOM 778 O SER A 474 2.769 0.008 -7.655 1.00 0.00 O ATOM 779 CB SER A 474 0.962 0.872 -10.070 1.00 0.00 C ATOM 780 OG SER A 474 0.135 1.860 -10.649 1.00 0.00 O ATOM 0 H SER A 474 1.954 2.299 -7.827 1.00 0.00 H new ATOM 0 HA SER A 474 -0.332 0.517 -8.399 1.00 0.00 H new ATOM 0 HB2 SER A 474 2.009 1.108 -10.258 1.00 0.00 H new ATOM 0 HB3 SER A 474 0.765 -0.095 -10.533 1.00 0.00 H new ATOM 0 HG SER A 474 0.306 1.906 -11.613 1.00 0.00 H new ATOM 786 N PRO A 475 1.094 -1.498 -7.733 1.00 0.00 N ATOM 787 CA PRO A 475 1.844 -2.596 -7.139 1.00 0.00 C ATOM 788 C PRO A 475 3.110 -2.953 -7.911 1.00 0.00 C ATOM 789 O PRO A 475 3.236 -2.660 -9.102 1.00 0.00 O ATOM 790 CB PRO A 475 0.879 -3.786 -7.107 1.00 0.00 C ATOM 791 CG PRO A 475 -0.501 -3.127 -7.124 1.00 0.00 C ATOM 792 CD PRO A 475 -0.269 -1.909 -8.011 1.00 0.00 C ATOM 0 HA PRO A 475 2.194 -2.311 -6.147 1.00 0.00 H new ATOM 0 HB2 PRO A 475 1.021 -4.441 -7.966 1.00 0.00 H new ATOM 0 HB3 PRO A 475 1.022 -4.395 -6.214 1.00 0.00 H new ATOM 0 HG2 PRO A 475 -1.263 -3.790 -7.534 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -0.829 -2.845 -6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.400 -2.157 -9.064 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -0.976 -1.112 -7.781 1.00 0.00 H new ATOM 800 N LEU A 476 4.047 -3.593 -7.213 1.00 0.00 N ATOM 801 CA LEU A 476 5.291 -4.089 -7.775 1.00 0.00 C ATOM 802 C LEU A 476 5.635 -5.399 -7.065 1.00 0.00 C ATOM 803 O LEU A 476 5.262 -5.583 -5.906 1.00 0.00 O ATOM 804 CB LEU A 476 6.381 -3.026 -7.587 1.00 0.00 C ATOM 805 CG LEU A 476 7.673 -3.350 -8.341 1.00 0.00 C ATOM 806 CD1 LEU A 476 7.445 -3.333 -9.850 1.00 0.00 C ATOM 807 CD2 LEU A 476 8.734 -2.303 -8.006 1.00 0.00 C ATOM 0 H LEU A 476 3.954 -3.783 -6.215 1.00 0.00 H new ATOM 0 HA LEU A 476 5.204 -4.284 -8.844 1.00 0.00 H new ATOM 0 HB2 LEU A 476 6.002 -2.062 -7.926 1.00 0.00 H new ATOM 0 HB3 LEU A 476 6.603 -2.926 -6.525 1.00 0.00 H new ATOM 0 HG LEU A 476 8.000 -4.344 -8.038 1.00 0.00 H new ATOM 0 HD11 LEU A 476 8.379 -3.566 -10.362 1.00 0.00 H new ATOM 0 HD12 LEU A 476 6.692 -4.076 -10.113 1.00 0.00 H new ATOM 0 HD13 LEU A 476 7.101 -2.345 -10.155 1.00 0.00 H new ATOM 0 HD21 LEU A 476 9.654 -2.533 -8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 476 8.378 -1.316 -8.303 1.00 0.00 H new ATOM 0 HD23 LEU A 476 8.928 -2.311 -6.933 1.00 0.00 H new