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 -132:sc= 0.753 USER MOD Set 1.2: A 452 CYS SG : rot 141:sc= 0.521 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 0.558 K(o=-0.51,f=-17!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.558 K(o=-0.51,f=-4.1!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -1.78 K(o=-0.51,f=-16!) USER MOD Set 2.1: A 435 CYS SG : rot 137:sc= -1.3! USER MOD Set 2.2: A 438 CYS SG : rot 149:sc= -0.434 USER MOD Set 2.3: A 457 CYS SG : rot -27:sc= 0.423! USER MOD Set 2.4: A 460 CYS SG : rot -147:sc= 1.68! USER MOD Single : A 436 HIS : no HD1:sc= -0.43 K(o=-0.43,f=-3.5!) USER MOD Single : A 439 SER OG : rot 180:sc=-0.00648 USER MOD Single : A 440 SER OG : rot 67:sc= 0.594 USER MOD Single : A 441 GLN : amide:sc= -1.23 K(o=-1.2,f=-7.5!) USER MOD Single : A 450 GLN : amide:sc= 0 K(o=0,f=-0.87) 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 -86:sc= 0.165 USER MOD Single : A 462 HIS : no HD1:sc=-0.000968 X(o=-0.00097,f=-0.066) USER MOD Single : A 466 SER OG : rot -26:sc= 0.0252 USER MOD Single : A 467 MET CE :methyl 165:sc= -0.0168 (180deg=-0.307) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.116 -9.083 3.879 1.00 0.00 N ATOM 127 CA LEU A 434 7.859 -9.230 4.588 1.00 0.00 C ATOM 128 C LEU A 434 7.069 -7.920 4.566 1.00 0.00 C ATOM 129 O LEU A 434 7.655 -6.851 4.402 1.00 0.00 O ATOM 130 CB LEU A 434 8.177 -9.630 6.036 1.00 0.00 C ATOM 131 CG LEU A 434 7.296 -10.766 6.549 1.00 0.00 C ATOM 132 CD1 LEU A 434 7.512 -12.068 5.782 1.00 0.00 C ATOM 133 CD2 LEU A 434 7.645 -11.021 8.009 1.00 0.00 C ATOM 0 HA LEU A 434 7.249 -9.994 4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 434 9.223 -9.930 6.103 1.00 0.00 H new ATOM 0 HB3 LEU A 434 8.053 -8.761 6.683 1.00 0.00 H new ATOM 0 HG LEU A 434 6.257 -10.463 6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 434 6.861 -12.842 6.188 1.00 0.00 H new ATOM 0 HD12 LEU A 434 7.278 -11.913 4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 434 8.552 -12.380 5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.026 -11.830 8.395 1.00 0.00 H new ATOM 0 HD22 LEU A 434 8.696 -11.299 8.089 1.00 0.00 H new ATOM 0 HD23 LEU A 434 7.464 -10.117 8.590 1.00 0.00 H new ATOM 145 N CYS A 435 5.748 -7.995 4.735 1.00 0.00 N ATOM 146 CA CYS A 435 4.929 -6.799 4.843 1.00 0.00 C ATOM 147 C CYS A 435 5.441 -5.969 6.021 1.00 0.00 C ATOM 148 O CYS A 435 5.607 -6.494 7.123 1.00 0.00 O ATOM 149 CB CYS A 435 3.470 -7.221 5.019 1.00 0.00 C ATOM 150 SG CYS A 435 2.403 -5.787 5.297 1.00 0.00 S ATOM 0 H CYS A 435 5.229 -8.871 4.799 1.00 0.00 H new ATOM 0 HA CYS A 435 4.991 -6.184 3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.135 -7.760 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.387 -7.908 5.861 1.00 0.00 H new ATOM 0 HG CYS A 435 1.319 -5.909 4.589 1.00 0.00 H new ATOM 155 N HIS A 436 5.696 -4.676 5.808 1.00 0.00 N ATOM 156 CA HIS A 436 6.279 -3.827 6.836 1.00 0.00 C ATOM 157 C HIS A 436 5.226 -3.296 7.800 1.00 0.00 C ATOM 158 O HIS A 436 5.557 -2.543 8.715 1.00 0.00 O ATOM 159 CB HIS A 436 7.078 -2.689 6.195 1.00 0.00 C ATOM 160 CG HIS A 436 8.301 -3.146 5.441 1.00 0.00 C ATOM 161 ND1 HIS A 436 9.028 -2.367 4.538 1.00 0.00 N ATOM 162 CD2 HIS A 436 8.885 -4.378 5.535 1.00 0.00 C ATOM 163 CE1 HIS A 436 10.034 -3.147 4.114 1.00 0.00 C ATOM 164 NE2 HIS A 436 9.972 -4.360 4.691 1.00 0.00 N ATOM 0 H HIS A 436 5.505 -4.198 4.928 1.00 0.00 H new ATOM 0 HA HIS A 436 6.963 -4.437 7.426 1.00 0.00 H new ATOM 0 HB2 HIS A 436 6.427 -2.141 5.513 1.00 0.00 H new ATOM 0 HB3 HIS A 436 7.384 -1.990 6.974 1.00 0.00 H new ATOM 0 HD2 HIS A 436 8.558 -5.203 6.150 1.00 0.00 H new ATOM 0 HE1 HIS A 436 10.790 -2.842 3.406 1.00 0.00 H new ATOM 0 HE2 HIS A 436 10.618 -5.133 4.531 1.00 0.00 H new ATOM 172 N ILE A 437 3.961 -3.681 7.608 1.00 0.00 N ATOM 173 CA ILE A 437 2.866 -3.241 8.463 1.00 0.00 C ATOM 174 C ILE A 437 2.152 -4.448 9.074 1.00 0.00 C ATOM 175 O ILE A 437 1.486 -4.310 10.098 1.00 0.00 O ATOM 176 CB ILE A 437 1.888 -2.397 7.631 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.585 -1.252 6.879 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.780 -1.823 8.516 1.00 0.00 C ATOM 179 CD1 ILE A 437 3.188 -0.188 7.801 1.00 0.00 C ATOM 0 H ILE A 437 3.672 -4.306 6.855 1.00 0.00 H new ATOM 0 HA ILE A 437 3.260 -2.635 9.279 1.00 0.00 H new ATOM 0 HB ILE A 437 1.458 -3.069 6.889 1.00 0.00 H new ATOM 0 HG12 ILE A 437 3.375 -1.668 6.253 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.866 -0.777 6.212 1.00 0.00 H new ATOM 0 HG21 ILE A 437 0.099 -1.229 7.907 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.230 -2.639 8.985 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.221 -1.192 9.288 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.663 0.588 7.200 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.400 0.256 8.409 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.932 -0.649 8.451 1.00 0.00 H new ATOM 191 N CYS A 438 2.291 -5.626 8.453 1.00 0.00 N ATOM 192 CA CYS A 438 1.548 -6.813 8.847 1.00 0.00 C ATOM 193 C CYS A 438 2.473 -8.002 9.115 1.00 0.00 C ATOM 194 O CYS A 438 2.115 -8.893 9.887 1.00 0.00 O ATOM 195 CB CYS A 438 0.555 -7.141 7.728 1.00 0.00 C ATOM 196 SG CYS A 438 -0.336 -5.639 7.236 1.00 0.00 S ATOM 0 H CYS A 438 2.922 -5.775 7.666 1.00 0.00 H new ATOM 0 HA CYS A 438 1.021 -6.615 9.780 1.00 0.00 H new ATOM 0 HB2 CYS A 438 1.084 -7.558 6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.151 -7.899 8.067 1.00 0.00 H new ATOM 0 HG CYS A 438 -0.647 -5.712 5.976 1.00 0.00 H new ATOM 201 N SER A 439 3.652 -8.014 8.482 1.00 0.00 N ATOM 202 CA SER A 439 4.694 -9.026 8.655 1.00 0.00 C ATOM 203 C SER A 439 4.168 -10.460 8.775 1.00 0.00 C ATOM 204 O SER A 439 4.696 -11.249 9.559 1.00 0.00 O ATOM 205 CB SER A 439 5.639 -8.641 9.794 1.00 0.00 C ATOM 206 OG SER A 439 4.924 -8.280 10.957 1.00 0.00 O ATOM 0 H SER A 439 3.914 -7.291 7.811 1.00 0.00 H new ATOM 0 HA SER A 439 5.269 -9.036 7.729 1.00 0.00 H new ATOM 0 HB2 SER A 439 6.302 -9.477 10.017 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.270 -7.809 9.480 1.00 0.00 H new ATOM 0 HG SER A 439 5.555 -8.041 11.668 1.00 0.00 H new ATOM 212 N SER A 440 3.128 -10.805 8.007 1.00 0.00 N ATOM 213 CA SER A 440 2.545 -12.135 8.007 1.00 0.00 C ATOM 214 C SER A 440 2.586 -12.772 6.620 1.00 0.00 C ATOM 215 O SER A 440 2.135 -13.901 6.437 1.00 0.00 O ATOM 216 CB SER A 440 1.106 -12.029 8.495 1.00 0.00 C ATOM 217 OG SER A 440 1.070 -11.653 9.854 1.00 0.00 O ATOM 0 H SER A 440 2.670 -10.158 7.366 1.00 0.00 H new ATOM 0 HA SER A 440 3.127 -12.775 8.670 1.00 0.00 H new ATOM 0 HB2 SER A 440 0.566 -11.297 7.895 1.00 0.00 H new ATOM 0 HB3 SER A 440 0.600 -12.985 8.363 1.00 0.00 H new ATOM 0 HG SER A 440 1.407 -10.738 9.949 1.00 0.00 H new ATOM 223 N GLN A 441 3.127 -12.046 5.641 1.00 0.00 N ATOM 224 CA GLN A 441 3.240 -12.486 4.261 1.00 0.00 C ATOM 225 C GLN A 441 4.492 -11.870 3.628 1.00 0.00 C ATOM 226 O GLN A 441 4.949 -10.823 4.086 1.00 0.00 O ATOM 227 CB GLN A 441 1.968 -12.109 3.486 1.00 0.00 C ATOM 228 CG GLN A 441 1.608 -10.622 3.590 1.00 0.00 C ATOM 229 CD GLN A 441 0.979 -10.268 4.936 1.00 0.00 C ATOM 230 OE1 GLN A 441 1.619 -9.667 5.795 1.00 0.00 O ATOM 231 NE2 GLN A 441 -0.281 -10.643 5.131 1.00 0.00 N ATOM 0 H GLN A 441 3.507 -11.112 5.796 1.00 0.00 H new ATOM 0 HA GLN A 441 3.341 -13.571 4.224 1.00 0.00 H new ATOM 0 HB2 GLN A 441 2.101 -12.370 2.436 1.00 0.00 H new ATOM 0 HB3 GLN A 441 1.134 -12.704 3.860 1.00 0.00 H new ATOM 0 HG2 GLN A 441 2.506 -10.022 3.443 1.00 0.00 H new ATOM 0 HG3 GLN A 441 0.916 -10.362 2.789 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -0.784 -11.141 4.397 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -0.745 -10.433 6.015 1.00 0.00 H new ATOM 240 N PRO A 442 5.051 -12.499 2.585 1.00 0.00 N ATOM 241 CA PRO A 442 6.279 -12.082 1.915 1.00 0.00 C ATOM 242 C PRO A 442 6.134 -10.780 1.117 1.00 0.00 C ATOM 243 O PRO A 442 6.897 -10.546 0.181 1.00 0.00 O ATOM 244 CB PRO A 442 6.666 -13.269 1.027 1.00 0.00 C ATOM 245 CG PRO A 442 5.312 -13.877 0.673 1.00 0.00 C ATOM 246 CD PRO A 442 4.533 -13.710 1.972 1.00 0.00 C ATOM 0 HA PRO A 442 7.054 -11.842 2.642 1.00 0.00 H new ATOM 0 HB2 PRO A 442 7.211 -12.950 0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 442 7.303 -13.979 1.554 1.00 0.00 H new ATOM 0 HG2 PRO A 442 4.836 -13.355 -0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 442 5.399 -14.924 0.383 1.00 0.00 H new ATOM 0 HD2 PRO A 442 3.463 -13.625 1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 442 4.672 -14.571 2.626 1.00 0.00 H new ATOM 254 N GLY A 443 5.168 -9.930 1.471 1.00 0.00 N ATOM 255 CA GLY A 443 4.983 -8.632 0.839 1.00 0.00 C ATOM 256 C GLY A 443 4.594 -8.776 -0.633 1.00 0.00 C ATOM 257 O GLY A 443 5.422 -8.542 -1.512 1.00 0.00 O ATOM 0 H GLY A 443 4.491 -10.128 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 443 4.209 -8.075 1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 443 5.903 -8.053 0.918 1.00 0.00 H new ATOM 261 N PRO A 444 3.341 -9.157 -0.917 1.00 0.00 N ATOM 262 CA PRO A 444 2.852 -9.341 -2.270 1.00 0.00 C ATOM 263 C PRO A 444 2.727 -8.006 -3.006 1.00 0.00 C ATOM 264 O PRO A 444 2.489 -7.999 -4.213 1.00 0.00 O ATOM 265 CB PRO A 444 1.491 -10.015 -2.112 1.00 0.00 C ATOM 266 CG PRO A 444 1.007 -9.488 -0.764 1.00 0.00 C ATOM 267 CD PRO A 444 2.298 -9.435 0.050 1.00 0.00 C ATOM 0 HA PRO A 444 3.537 -9.942 -2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 444 0.810 -9.746 -2.920 1.00 0.00 H new ATOM 0 HB3 PRO A 444 1.575 -11.102 -2.115 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.543 -8.506 -0.855 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.268 -10.149 -0.311 1.00 0.00 H new ATOM 0 HD2 PRO A 444 2.251 -8.659 0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.479 -10.379 0.565 1.00 0.00 H new ATOM 275 N PHE A 445 2.880 -6.884 -2.292 1.00 0.00 N ATOM 276 CA PHE A 445 2.826 -5.557 -2.889 1.00 0.00 C ATOM 277 C PHE A 445 3.998 -4.690 -2.434 1.00 0.00 C ATOM 278 O PHE A 445 4.545 -4.875 -1.346 1.00 0.00 O ATOM 279 CB PHE A 445 1.495 -4.888 -2.549 1.00 0.00 C ATOM 280 CG PHE A 445 0.294 -5.598 -3.126 1.00 0.00 C ATOM 281 CD1 PHE A 445 -0.004 -5.478 -4.492 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.522 -6.382 -2.301 1.00 0.00 C ATOM 283 CE1 PHE A 445 -1.115 -6.147 -5.029 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.629 -7.053 -2.835 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.926 -6.936 -4.197 1.00 0.00 C ATOM 0 H PHE A 445 3.044 -6.878 -1.285 1.00 0.00 H new ATOM 0 HA PHE A 445 2.903 -5.667 -3.971 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.390 -4.838 -1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 445 1.510 -3.862 -2.916 1.00 0.00 H new ATOM 0 HD1 PHE A 445 0.621 -4.871 -5.130 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.297 -6.469 -1.248 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -1.346 -6.055 -6.080 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -2.253 -7.660 -2.196 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.780 -7.453 -4.609 1.00 0.00 H new ATOM 295 N PHE A 446 4.373 -3.732 -3.285 1.00 0.00 N ATOM 296 CA PHE A 446 5.420 -2.758 -3.033 1.00 0.00 C ATOM 297 C PHE A 446 5.102 -1.488 -3.822 1.00 0.00 C ATOM 298 O PHE A 446 4.313 -1.536 -4.766 1.00 0.00 O ATOM 299 CB PHE A 446 6.761 -3.360 -3.464 1.00 0.00 C ATOM 300 CG PHE A 446 7.960 -2.491 -3.160 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.448 -2.411 -1.849 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.595 -1.770 -4.182 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.567 -1.618 -1.559 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.720 -0.985 -3.895 1.00 0.00 C ATOM 305 CZ PHE A 446 10.206 -0.906 -2.582 1.00 0.00 C ATOM 0 H PHE A 446 3.936 -3.615 -4.199 1.00 0.00 H new ATOM 0 HA PHE A 446 5.478 -2.504 -1.975 1.00 0.00 H new ATOM 0 HB2 PHE A 446 6.890 -4.322 -2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 446 6.731 -3.555 -4.536 1.00 0.00 H new ATOM 0 HD1 PHE A 446 7.960 -2.962 -1.059 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.216 -1.820 -5.192 1.00 0.00 H new ATOM 0 HE1 PHE A 446 9.937 -1.556 -0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.213 -0.440 -4.686 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.071 -0.298 -2.360 1.00 0.00 H new ATOM 315 N CYS A 447 5.701 -0.356 -3.449 1.00 0.00 N ATOM 316 CA CYS A 447 5.448 0.916 -4.111 1.00 0.00 C ATOM 317 C CYS A 447 6.764 1.655 -4.355 1.00 0.00 C ATOM 318 O CYS A 447 7.743 1.438 -3.640 1.00 0.00 O ATOM 319 CB CYS A 447 4.484 1.732 -3.252 1.00 0.00 C ATOM 320 SG CYS A 447 3.693 3.016 -4.256 1.00 0.00 S ATOM 0 H CYS A 447 6.372 -0.299 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 447 4.989 0.752 -5.086 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.726 1.078 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 447 5.022 2.189 -2.421 1.00 0.00 H new ATOM 0 HG CYS A 447 3.760 4.156 -3.634 1.00 0.00 H new ATOM 325 N ARG A 448 6.795 2.532 -5.368 1.00 0.00 N ATOM 326 CA ARG A 448 8.020 3.205 -5.795 1.00 0.00 C ATOM 327 C ARG A 448 8.108 4.653 -5.323 1.00 0.00 C ATOM 328 O ARG A 448 9.121 5.306 -5.567 1.00 0.00 O ATOM 329 CB ARG A 448 8.136 3.126 -7.320 1.00 0.00 C ATOM 330 CG ARG A 448 8.315 1.688 -7.813 1.00 0.00 C ATOM 331 CD ARG A 448 9.653 1.109 -7.347 1.00 0.00 C ATOM 332 NE ARG A 448 9.880 -0.234 -7.897 1.00 0.00 N ATOM 333 CZ ARG A 448 10.323 -0.484 -9.133 1.00 0.00 C ATOM 334 NH1 ARG A 448 10.593 0.509 -9.982 1.00 0.00 N ATOM 335 NH2 ARG A 448 10.503 -1.738 -9.536 1.00 0.00 N ATOM 0 H ARG A 448 5.971 2.791 -5.911 1.00 0.00 H new ATOM 0 HA ARG A 448 8.857 2.686 -5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 448 7.242 3.555 -7.773 1.00 0.00 H new ATOM 0 HB3 ARG A 448 8.982 3.729 -7.650 1.00 0.00 H new ATOM 0 HG2 ARG A 448 7.498 1.069 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 448 8.264 1.664 -8.902 1.00 0.00 H new ATOM 0 HD2 ARG A 448 10.463 1.770 -7.654 1.00 0.00 H new ATOM 0 HD3 ARG A 448 9.672 1.065 -6.258 1.00 0.00 H new ATOM 0 HE ARG A 448 9.686 -1.032 -7.293 1.00 0.00 H new ATOM 0 HH11 ARG A 448 10.462 1.478 -9.692 1.00 0.00 H new ATOM 0 HH12 ARG A 448 10.930 0.299 -10.921 1.00 0.00 H new ATOM 0 HH21 ARG A 448 10.303 -2.511 -8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 448 10.841 -1.927 -10.480 1.00 0.00 H new ATOM 349 N ASP A 449 7.076 5.173 -4.657 1.00 0.00 N ATOM 350 CA ASP A 449 7.082 6.550 -4.180 1.00 0.00 C ATOM 351 C ASP A 449 7.804 6.663 -2.841 1.00 0.00 C ATOM 352 O ASP A 449 7.890 5.700 -2.082 1.00 0.00 O ATOM 353 CB ASP A 449 5.645 7.064 -4.092 1.00 0.00 C ATOM 354 CG ASP A 449 5.055 7.305 -5.481 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.839 6.305 -6.204 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.826 8.489 -5.811 1.00 0.00 O ATOM 0 H ASP A 449 6.224 4.657 -4.437 1.00 0.00 H new ATOM 0 HA ASP A 449 7.630 7.172 -4.888 1.00 0.00 H new ATOM 0 HB2 ASP A 449 5.031 6.342 -3.554 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.623 7.991 -3.519 1.00 0.00 H new ATOM 361 N GLN A 450 8.324 7.859 -2.551 1.00 0.00 N ATOM 362 CA GLN A 450 9.122 8.117 -1.363 1.00 0.00 C ATOM 363 C GLN A 450 8.265 8.195 -0.096 1.00 0.00 C ATOM 364 O GLN A 450 8.803 8.318 1.004 1.00 0.00 O ATOM 365 CB GLN A 450 9.929 9.401 -1.600 1.00 0.00 C ATOM 366 CG GLN A 450 11.037 9.593 -0.557 1.00 0.00 C ATOM 367 CD GLN A 450 11.915 10.802 -0.866 1.00 0.00 C ATOM 368 OE1 GLN A 450 11.703 11.519 -1.843 1.00 0.00 O ATOM 369 NE2 GLN A 450 12.920 11.042 -0.027 1.00 0.00 N ATOM 0 H GLN A 450 8.198 8.679 -3.144 1.00 0.00 H new ATOM 0 HA GLN A 450 9.805 7.285 -1.194 1.00 0.00 H new ATOM 0 HB2 GLN A 450 10.372 9.371 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 450 9.257 10.259 -1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 450 10.589 9.714 0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 450 11.656 8.697 -0.518 1.00 0.00 H new ATOM 0 HE21 GLN A 450 13.072 10.430 0.775 1.00 0.00 H new ATOM 0 HE22 GLN A 450 13.538 11.838 -0.186 1.00 0.00 H new ATOM 378 N VAL A 451 6.937 8.120 -0.233 1.00 0.00 N ATOM 379 CA VAL A 451 6.028 8.197 0.909 1.00 0.00 C ATOM 380 C VAL A 451 5.479 6.828 1.296 1.00 0.00 C ATOM 381 O VAL A 451 4.825 6.706 2.334 1.00 0.00 O ATOM 382 CB VAL A 451 4.893 9.186 0.616 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.452 10.590 0.376 1.00 0.00 C ATOM 384 CG2 VAL A 451 4.087 8.756 -0.610 1.00 0.00 C ATOM 0 H VAL A 451 6.468 8.005 -1.131 1.00 0.00 H new ATOM 0 HA VAL A 451 6.597 8.561 1.764 1.00 0.00 H new ATOM 0 HB VAL A 451 4.237 9.196 1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.632 11.278 0.170 1.00 0.00 H new ATOM 0 HG12 VAL A 451 5.991 10.924 1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 451 6.132 10.570 -0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.290 9.477 -0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.743 8.712 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.653 7.772 -0.433 1.00 0.00 H new ATOM 394 N CYS A 452 5.736 5.801 0.481 1.00 0.00 N ATOM 395 CA CYS A 452 5.261 4.449 0.735 1.00 0.00 C ATOM 396 C CYS A 452 6.241 3.410 0.175 1.00 0.00 C ATOM 397 O CYS A 452 5.828 2.360 -0.313 1.00 0.00 O ATOM 398 CB CYS A 452 3.841 4.292 0.177 1.00 0.00 C ATOM 399 SG CYS A 452 3.781 4.817 -1.556 1.00 0.00 S ATOM 0 H CYS A 452 6.282 5.890 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 452 5.214 4.271 1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 452 3.524 3.252 0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 452 3.144 4.886 0.768 1.00 0.00 H new ATOM 0 HG CYS A 452 3.013 4.011 -2.227 1.00 0.00 H new ATOM 404 N PHE A 453 7.542 3.706 0.250 1.00 0.00 N ATOM 405 CA PHE A 453 8.616 2.882 -0.293 1.00 0.00 C ATOM 406 C PHE A 453 8.803 1.555 0.455 1.00 0.00 C ATOM 407 O PHE A 453 9.883 0.967 0.404 1.00 0.00 O ATOM 408 CB PHE A 453 9.916 3.692 -0.293 1.00 0.00 C ATOM 409 CG PHE A 453 10.401 4.077 1.086 1.00 0.00 C ATOM 410 CD1 PHE A 453 9.865 5.199 1.734 1.00 0.00 C ATOM 411 CD2 PHE A 453 11.388 3.310 1.726 1.00 0.00 C ATOM 412 CE1 PHE A 453 10.310 5.555 3.016 1.00 0.00 C ATOM 413 CE2 PHE A 453 11.833 3.667 3.009 1.00 0.00 C ATOM 414 CZ PHE A 453 11.296 4.790 3.653 1.00 0.00 C ATOM 0 H PHE A 453 7.883 4.553 0.705 1.00 0.00 H new ATOM 0 HA PHE A 453 8.339 2.611 -1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 453 10.693 3.112 -0.791 1.00 0.00 H new ATOM 0 HB3 PHE A 453 9.768 4.598 -0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 453 9.106 5.792 1.244 1.00 0.00 H new ATOM 0 HD2 PHE A 453 11.805 2.445 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 453 9.893 6.419 3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 453 12.591 3.075 3.501 1.00 0.00 H new ATOM 0 HZ PHE A 453 11.642 5.065 4.639 1.00 0.00 H new ATOM 424 N LYS A 454 7.769 1.077 1.150 1.00 0.00 N ATOM 425 CA LYS A 454 7.841 -0.122 1.970 1.00 0.00 C ATOM 426 C LYS A 454 7.080 -1.279 1.328 1.00 0.00 C ATOM 427 O LYS A 454 6.278 -1.073 0.417 1.00 0.00 O ATOM 428 CB LYS A 454 7.290 0.199 3.358 1.00 0.00 C ATOM 429 CG LYS A 454 8.195 1.197 4.083 1.00 0.00 C ATOM 430 CD LYS A 454 7.663 1.450 5.493 1.00 0.00 C ATOM 431 CE LYS A 454 8.586 2.437 6.208 1.00 0.00 C ATOM 432 NZ LYS A 454 8.127 2.697 7.584 1.00 0.00 N ATOM 0 H LYS A 454 6.850 1.520 1.156 1.00 0.00 H new ATOM 0 HA LYS A 454 8.880 -0.438 2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 454 6.285 0.611 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 454 7.209 -0.717 3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.213 0.809 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.237 2.134 3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 454 6.650 1.849 5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 454 7.611 0.514 6.049 1.00 0.00 H new ATOM 0 HE2 LYS A 454 9.601 2.039 6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 454 8.622 3.373 5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 8.773 3.370 8.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 7.168 3.099 7.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 8.116 1.806 8.120 1.00 0.00 H new ATOM 446 N TYR A 455 7.329 -2.500 1.807 1.00 0.00 N ATOM 447 CA TYR A 455 6.590 -3.672 1.360 1.00 0.00 C ATOM 448 C TYR A 455 5.257 -3.738 2.099 1.00 0.00 C ATOM 449 O TYR A 455 5.165 -3.343 3.262 1.00 0.00 O ATOM 450 CB TYR A 455 7.404 -4.947 1.582 1.00 0.00 C ATOM 451 CG TYR A 455 8.439 -5.208 0.509 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.032 -5.737 -0.725 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.793 -4.930 0.741 1.00 0.00 C ATOM 454 CE1 TYR A 455 8.977 -5.987 -1.730 1.00 0.00 C ATOM 455 CE2 TYR A 455 10.743 -5.185 -0.258 1.00 0.00 C ATOM 456 CZ TYR A 455 10.339 -5.718 -1.498 1.00 0.00 C ATOM 457 OH TYR A 455 11.263 -5.972 -2.468 1.00 0.00 O ATOM 0 H TYR A 455 8.042 -2.698 2.509 1.00 0.00 H new ATOM 0 HA TYR A 455 6.400 -3.590 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.905 -4.883 2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.723 -5.797 1.631 1.00 0.00 H new ATOM 0 HD1 TYR A 455 6.988 -5.952 -0.901 1.00 0.00 H new ATOM 0 HD2 TYR A 455 10.105 -4.519 1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 455 8.660 -6.386 -2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 455 11.786 -4.973 -0.077 1.00 0.00 H new ATOM 0 HH TYR A 455 12.155 -5.728 -2.143 1.00 0.00 H new ATOM 467 N PHE A 456 4.228 -4.238 1.416 1.00 0.00 N ATOM 468 CA PHE A 456 2.880 -4.276 1.953 1.00 0.00 C ATOM 469 C PHE A 456 2.149 -5.540 1.519 1.00 0.00 C ATOM 470 O PHE A 456 2.627 -6.298 0.674 1.00 0.00 O ATOM 471 CB PHE A 456 2.090 -3.068 1.437 1.00 0.00 C ATOM 472 CG PHE A 456 2.684 -1.709 1.731 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.913 -1.298 3.051 1.00 0.00 C ATOM 474 CD2 PHE A 456 2.998 -0.850 0.667 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.449 -0.027 3.305 1.00 0.00 C ATOM 476 CE2 PHE A 456 3.528 0.421 0.924 1.00 0.00 C ATOM 477 CZ PHE A 456 3.756 0.835 2.244 1.00 0.00 C ATOM 0 H PHE A 456 4.311 -4.626 0.476 1.00 0.00 H new ATOM 0 HA PHE A 456 2.953 -4.259 3.040 1.00 0.00 H new ATOM 0 HB2 PHE A 456 1.978 -3.167 0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.089 -3.105 1.866 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.677 -1.959 3.872 1.00 0.00 H new ATOM 0 HD2 PHE A 456 2.831 -1.169 -0.351 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.626 0.289 4.323 1.00 0.00 H new ATOM 0 HE2 PHE A 456 3.761 1.083 0.104 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.166 1.814 2.442 1.00 0.00 H new ATOM 487 N CYS A 457 0.977 -5.745 2.120 1.00 0.00 N ATOM 488 CA CYS A 457 0.030 -6.787 1.776 1.00 0.00 C ATOM 489 C CYS A 457 -1.257 -6.102 1.309 1.00 0.00 C ATOM 490 O CYS A 457 -1.326 -4.873 1.305 1.00 0.00 O ATOM 491 CB CYS A 457 -0.176 -7.703 2.979 1.00 0.00 C ATOM 492 SG CYS A 457 -0.820 -6.754 4.376 1.00 0.00 S ATOM 0 H CYS A 457 0.655 -5.161 2.892 1.00 0.00 H new ATOM 0 HA CYS A 457 0.392 -7.422 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.870 -8.504 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.768 -8.174 3.253 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.437 -5.516 4.273 1.00 0.00 H new ATOM 497 N ARG A 458 -2.281 -6.863 0.916 1.00 0.00 N ATOM 498 CA ARG A 458 -3.483 -6.259 0.350 1.00 0.00 C ATOM 499 C ARG A 458 -4.165 -5.322 1.350 1.00 0.00 C ATOM 500 O ARG A 458 -4.765 -4.324 0.956 1.00 0.00 O ATOM 501 CB ARG A 458 -4.435 -7.377 -0.090 1.00 0.00 C ATOM 502 CG ARG A 458 -5.616 -6.859 -0.919 1.00 0.00 C ATOM 503 CD ARG A 458 -5.132 -6.186 -2.206 1.00 0.00 C ATOM 504 NE ARG A 458 -6.253 -5.867 -3.094 1.00 0.00 N ATOM 505 CZ ARG A 458 -6.143 -5.114 -4.194 1.00 0.00 C ATOM 506 NH1 ARG A 458 -4.971 -4.604 -4.560 1.00 0.00 N ATOM 507 NH2 ARG A 458 -7.218 -4.863 -4.933 1.00 0.00 N ATOM 0 H ARG A 458 -2.301 -7.881 0.979 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.205 -5.652 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -3.881 -8.111 -0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -4.815 -7.893 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -6.282 -7.686 -1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -6.195 -6.149 -0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -4.589 -5.273 -1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -4.432 -6.844 -2.722 1.00 0.00 H new ATOM 0 HE ARG A 458 -7.172 -6.242 -2.859 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -4.139 -4.785 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -4.904 -4.032 -5.402 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -8.124 -5.244 -4.661 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -7.137 -4.289 -5.772 1.00 0.00 H new ATOM 521 N SER A 459 -4.070 -5.644 2.646 1.00 0.00 N ATOM 522 CA SER A 459 -4.759 -4.895 3.681 1.00 0.00 C ATOM 523 C SER A 459 -4.104 -3.538 3.912 1.00 0.00 C ATOM 524 O SER A 459 -4.785 -2.512 3.909 1.00 0.00 O ATOM 525 CB SER A 459 -4.754 -5.712 4.967 1.00 0.00 C ATOM 526 OG SER A 459 -5.587 -5.099 5.925 1.00 0.00 O ATOM 0 H SER A 459 -3.516 -6.426 2.995 1.00 0.00 H new ATOM 0 HA SER A 459 -5.785 -4.712 3.362 1.00 0.00 H new ATOM 0 HB2 SER A 459 -5.100 -6.726 4.766 1.00 0.00 H new ATOM 0 HB3 SER A 459 -3.738 -5.793 5.353 1.00 0.00 H new ATOM 0 HG SER A 459 -5.078 -4.418 6.413 1.00 0.00 H new ATOM 532 N CYS A 460 -2.783 -3.520 4.110 1.00 0.00 N ATOM 533 CA CYS A 460 -2.075 -2.283 4.378 1.00 0.00 C ATOM 534 C CYS A 460 -1.753 -1.528 3.086 1.00 0.00 C ATOM 535 O CYS A 460 -1.432 -0.339 3.137 1.00 0.00 O ATOM 536 CB CYS A 460 -0.835 -2.562 5.232 1.00 0.00 C ATOM 537 SG CYS A 460 0.186 -3.827 4.445 1.00 0.00 S ATOM 0 H CYS A 460 -2.191 -4.350 4.088 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.724 -1.622 4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.258 -1.646 5.361 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -1.135 -2.892 6.227 1.00 0.00 H new ATOM 0 HG CYS A 460 0.777 -4.538 5.359 1.00 0.00 H new ATOM 542 N TRP A 461 -1.837 -2.192 1.928 1.00 0.00 N ATOM 543 CA TRP A 461 -1.739 -1.485 0.664 1.00 0.00 C ATOM 544 C TRP A 461 -2.881 -0.482 0.580 1.00 0.00 C ATOM 545 O TRP A 461 -2.672 0.645 0.138 1.00 0.00 O ATOM 546 CB TRP A 461 -1.832 -2.455 -0.515 1.00 0.00 C ATOM 547 CG TRP A 461 -1.924 -1.765 -1.841 1.00 0.00 C ATOM 548 CD1 TRP A 461 -3.067 -1.469 -2.499 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.847 -1.259 -2.682 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.772 -0.791 -3.663 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.411 -0.609 -3.815 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.556 -1.262 -2.576 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.627 0.037 -4.781 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.351 -0.632 -3.548 1.00 0.00 C ATOM 555 CH2 TRP A 461 0.767 0.021 -4.641 1.00 0.00 C ATOM 0 H TRP A 461 -1.970 -3.200 1.848 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.775 -0.978 0.615 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.958 -3.106 -0.511 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.705 -3.094 -0.384 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -4.061 -1.725 -2.164 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.472 -0.464 -4.329 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.027 -1.754 -1.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -1.089 0.538 -5.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.426 -0.651 -3.451 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.390 0.511 -5.374 1.00 0.00 H new ATOM 566 N HIS A 462 -4.088 -0.875 1.004 1.00 0.00 N ATOM 567 CA HIS A 462 -5.212 0.049 1.002 1.00 0.00 C ATOM 568 C HIS A 462 -5.051 1.099 2.100 1.00 0.00 C ATOM 569 O HIS A 462 -5.540 2.216 1.940 1.00 0.00 O ATOM 570 CB HIS A 462 -6.514 -0.726 1.196 1.00 0.00 C ATOM 571 CG HIS A 462 -6.857 -1.614 0.031 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.655 -1.301 -1.315 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.419 -2.855 0.124 1.00 0.00 C ATOM 574 CE1 HIS A 462 -7.105 -2.362 -2.001 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.571 -3.309 -1.165 1.00 0.00 N ATOM 0 H HIS A 462 -4.303 -1.812 1.346 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.241 0.565 0.042 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.436 -1.334 2.097 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.328 -0.020 1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.690 -3.376 1.030 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -7.095 -2.445 -3.078 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.968 -4.207 -1.440 1.00 0.00 H new ATOM 583 N TRP A 463 -4.378 0.775 3.205 1.00 0.00 N ATOM 584 CA TRP A 463 -4.151 1.756 4.260 1.00 0.00 C ATOM 585 C TRP A 463 -3.169 2.840 3.818 1.00 0.00 C ATOM 586 O TRP A 463 -3.041 3.859 4.492 1.00 0.00 O ATOM 587 CB TRP A 463 -3.635 1.063 5.520 1.00 0.00 C ATOM 588 CG TRP A 463 -4.553 0.064 6.150 1.00 0.00 C ATOM 589 CD1 TRP A 463 -5.887 -0.020 5.964 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.221 -1.004 7.088 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.399 -1.063 6.709 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.413 -1.704 7.432 1.00 0.00 C ATOM 593 CE3 TRP A 463 -3.026 -1.453 7.687 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.420 -2.785 8.320 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -3.021 -2.543 8.572 1.00 0.00 C ATOM 596 CH2 TRP A 463 -4.214 -3.205 8.893 1.00 0.00 C ATOM 0 H TRP A 463 -3.986 -0.148 3.389 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.104 2.238 4.477 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.699 0.561 5.275 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.402 1.828 6.260 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.467 0.632 5.327 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.384 -1.327 6.724 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -2.098 -0.949 7.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -6.344 -3.289 8.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -2.090 -2.874 9.009 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -4.203 -4.037 9.581 1.00 0.00 H new ATOM 607 N ARG A 464 -2.475 2.634 2.690 1.00 0.00 N ATOM 608 CA ARG A 464 -1.537 3.618 2.158 1.00 0.00 C ATOM 609 C ARG A 464 -1.931 4.119 0.770 1.00 0.00 C ATOM 610 O ARG A 464 -1.307 5.054 0.275 1.00 0.00 O ATOM 611 CB ARG A 464 -0.132 3.004 2.112 1.00 0.00 C ATOM 612 CG ARG A 464 0.396 2.664 3.511 1.00 0.00 C ATOM 613 CD ARG A 464 0.612 3.937 4.335 1.00 0.00 C ATOM 614 NE ARG A 464 1.130 3.613 5.667 1.00 0.00 N ATOM 615 CZ ARG A 464 1.452 4.526 6.589 1.00 0.00 C ATOM 616 NH1 ARG A 464 1.314 5.826 6.336 1.00 0.00 N ATOM 617 NH2 ARG A 464 1.911 4.138 7.774 1.00 0.00 N ATOM 0 H ARG A 464 -2.551 1.786 2.128 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.555 4.482 2.823 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.152 2.100 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 464 0.552 3.700 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 464 -0.310 2.010 4.022 1.00 0.00 H new ATOM 0 HG3 ARG A 464 1.335 2.116 3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.310 4.596 3.819 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -0.329 4.480 4.428 1.00 0.00 H new ATOM 0 HE ARG A 464 1.253 2.629 5.906 1.00 0.00 H new ATOM 0 HH11 ARG A 464 0.959 6.135 5.431 1.00 0.00 H new ATOM 0 HH12 ARG A 464 1.563 6.513 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 464 2.017 3.145 7.979 1.00 0.00 H new ATOM 0 HH22 ARG A 464 2.157 4.834 8.478 1.00 0.00 H new ATOM 631 N HIS A 465 -2.945 3.524 0.134 1.00 0.00 N ATOM 632 CA HIS A 465 -3.296 3.880 -1.235 1.00 0.00 C ATOM 633 C HIS A 465 -4.804 3.966 -1.490 1.00 0.00 C ATOM 634 O HIS A 465 -5.204 4.283 -2.609 1.00 0.00 O ATOM 635 CB HIS A 465 -2.655 2.870 -2.188 1.00 0.00 C ATOM 636 CG HIS A 465 -1.152 2.824 -2.089 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.390 1.718 -1.799 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.282 3.869 -2.272 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.902 2.083 -1.817 1.00 0.00 C ATOM 640 NE2 HIS A 465 1.029 3.390 -2.114 1.00 0.00 N ATOM 0 H HIS A 465 -3.531 2.798 0.546 1.00 0.00 H new ATOM 0 HA HIS A 465 -2.912 4.885 -1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.056 1.878 -1.978 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -2.937 3.118 -3.211 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -0.744 0.782 -1.604 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.558 4.888 -2.499 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.729 1.417 -1.620 1.00 0.00 H new ATOM 648 N SER A 466 -5.647 3.697 -0.490 1.00 0.00 N ATOM 649 CA SER A 466 -7.087 3.859 -0.657 1.00 0.00 C ATOM 650 C SER A 466 -7.470 5.329 -0.480 1.00 0.00 C ATOM 651 O SER A 466 -8.576 5.739 -0.823 1.00 0.00 O ATOM 652 CB SER A 466 -7.831 2.970 0.338 1.00 0.00 C ATOM 653 OG SER A 466 -9.219 3.000 0.077 1.00 0.00 O ATOM 0 H SER A 466 -5.359 3.370 0.432 1.00 0.00 H new ATOM 0 HA SER A 466 -7.372 3.553 -1.663 1.00 0.00 H new ATOM 0 HB2 SER A 466 -7.463 1.947 0.268 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.638 3.310 1.355 1.00 0.00 H new ATOM 0 HG SER A 466 -9.451 3.844 -0.363 1.00 0.00 H new ATOM 659 N MET A 467 -6.545 6.130 0.058 1.00 0.00 N ATOM 660 CA MET A 467 -6.733 7.562 0.215 1.00 0.00 C ATOM 661 C MET A 467 -6.626 8.251 -1.145 1.00 0.00 C ATOM 662 O MET A 467 -5.921 7.772 -2.032 1.00 0.00 O ATOM 663 CB MET A 467 -5.708 8.116 1.210 1.00 0.00 C ATOM 664 CG MET A 467 -4.272 7.880 0.725 1.00 0.00 C ATOM 665 SD MET A 467 -2.992 8.489 1.851 1.00 0.00 S ATOM 666 CE MET A 467 -3.249 7.359 3.243 1.00 0.00 C ATOM 0 H MET A 467 -5.643 5.794 0.396 1.00 0.00 H new ATOM 0 HA MET A 467 -7.728 7.760 0.614 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.875 9.184 1.350 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.848 7.641 2.181 1.00 0.00 H new ATOM 0 HG2 MET A 467 -4.125 6.811 0.571 1.00 0.00 H new ATOM 0 HG3 MET A 467 -4.145 8.362 -0.244 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.390 7.406 3.913 1.00 0.00 H new ATOM 0 HE2 MET A 467 -4.149 7.649 3.786 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.363 6.341 2.869 1.00 0.00 H new ATOM 676 N GLU A 468 -7.324 9.378 -1.307 1.00 0.00 N ATOM 677 CA GLU A 468 -7.351 10.099 -2.571 1.00 0.00 C ATOM 678 C GLU A 468 -6.013 10.767 -2.896 1.00 0.00 C ATOM 679 O GLU A 468 -5.841 11.299 -3.994 1.00 0.00 O ATOM 680 CB GLU A 468 -8.494 11.118 -2.560 1.00 0.00 C ATOM 681 CG GLU A 468 -8.234 12.316 -1.635 1.00 0.00 C ATOM 682 CD GLU A 468 -8.076 11.912 -0.171 1.00 0.00 C ATOM 683 OE1 GLU A 468 -8.941 11.155 0.322 1.00 0.00 O ATOM 684 OE2 GLU A 468 -7.089 12.366 0.448 1.00 0.00 O ATOM 0 H GLU A 468 -7.880 9.809 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.526 9.373 -3.365 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -8.657 11.481 -3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -9.412 10.620 -2.248 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -7.333 12.833 -1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -9.058 13.024 -1.725 1.00 0.00 H new ATOM 691 N GLY A 469 -5.063 10.745 -1.957 1.00 0.00 N ATOM 692 CA GLY A 469 -3.771 11.380 -2.147 1.00 0.00 C ATOM 693 C GLY A 469 -2.777 10.487 -2.891 1.00 0.00 C ATOM 694 O GLY A 469 -1.930 11.012 -3.608 1.00 0.00 O ATOM 0 H GLY A 469 -5.174 10.288 -1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.905 12.308 -2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -3.356 11.647 -1.175 1.00 0.00 H new ATOM 698 N LEU A 470 -2.873 9.160 -2.734 1.00 0.00 N ATOM 699 CA LEU A 470 -1.907 8.224 -3.310 1.00 0.00 C ATOM 700 C LEU A 470 -2.570 7.133 -4.154 1.00 0.00 C ATOM 701 O LEU A 470 -1.934 6.127 -4.471 1.00 0.00 O ATOM 702 CB LEU A 470 -1.038 7.582 -2.222 1.00 0.00 C ATOM 703 CG LEU A 470 -0.292 8.579 -1.331 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.580 7.814 -0.345 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.617 9.528 -2.109 1.00 0.00 C ATOM 0 H LEU A 470 -3.620 8.710 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 470 -1.275 8.815 -3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.670 6.955 -1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.310 6.925 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 470 -1.056 9.176 -0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 470 1.114 8.519 0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.047 7.170 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 470 1.299 7.204 -0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.114 10.206 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.366 8.951 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 470 0.021 10.105 -2.816 1.00 0.00 H new ATOM 717 N ARG A 471 -3.841 7.311 -4.524 1.00 0.00 N ATOM 718 CA ARG A 471 -4.565 6.325 -5.326 1.00 0.00 C ATOM 719 C ARG A 471 -4.047 6.260 -6.766 1.00 0.00 C ATOM 720 O ARG A 471 -4.581 5.504 -7.574 1.00 0.00 O ATOM 721 CB ARG A 471 -6.068 6.608 -5.285 1.00 0.00 C ATOM 722 CG ARG A 471 -6.390 7.988 -5.859 1.00 0.00 C ATOM 723 CD ARG A 471 -7.901 8.213 -5.853 1.00 0.00 C ATOM 724 NE ARG A 471 -8.236 9.577 -6.286 1.00 0.00 N ATOM 725 CZ ARG A 471 -9.478 10.057 -6.348 1.00 0.00 C ATOM 726 NH1 ARG A 471 -10.517 9.295 -6.023 1.00 0.00 N ATOM 727 NH2 ARG A 471 -9.684 11.311 -6.739 1.00 0.00 N ATOM 0 H ARG A 471 -4.391 8.134 -4.279 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.386 5.343 -4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -6.600 5.843 -5.851 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.424 6.548 -4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -5.896 8.761 -5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -6.006 8.067 -6.876 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -8.382 7.491 -6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -8.293 8.040 -4.851 1.00 0.00 H new ATOM 0 HE ARG A 471 -7.470 10.195 -6.556 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -10.369 8.332 -5.722 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -11.463 9.673 -6.074 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -8.893 11.903 -6.991 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -10.633 11.681 -6.787 1.00 0.00 H new ATOM 741 N HIS A 472 -3.014 7.048 -7.083 1.00 0.00 N ATOM 742 CA HIS A 472 -2.418 7.098 -8.409 1.00 0.00 C ATOM 743 C HIS A 472 -1.213 6.163 -8.533 1.00 0.00 C ATOM 744 O HIS A 472 -0.618 6.066 -9.606 1.00 0.00 O ATOM 745 CB HIS A 472 -2.018 8.540 -8.711 1.00 0.00 C ATOM 746 CG HIS A 472 -0.957 9.054 -7.773 1.00 0.00 C ATOM 747 ND1 HIS A 472 -1.163 9.420 -6.441 1.00 0.00 N ATOM 748 CD2 HIS A 472 0.358 9.225 -8.090 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.044 9.797 -5.983 1.00 0.00 C ATOM 750 NE2 HIS A 472 0.971 9.706 -6.956 1.00 0.00 N ATOM 0 H HIS A 472 -2.568 7.674 -6.413 1.00 0.00 H new ATOM 0 HA HIS A 472 -3.153 6.754 -9.136 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -1.654 8.605 -9.736 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -2.898 9.179 -8.644 1.00 0.00 H new ATOM 0 HD2 HIS A 472 0.826 9.023 -9.042 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.243 10.127 -4.974 1.00 0.00 H new ATOM 0 HE2 HIS A 472 1.957 9.951 -6.867 1.00 0.00 H new ATOM 758 N HIS A 473 -0.843 5.469 -7.448 1.00 0.00 N ATOM 759 CA HIS A 473 0.282 4.547 -7.450 1.00 0.00 C ATOM 760 C HIS A 473 -0.089 3.241 -8.144 1.00 0.00 C ATOM 761 O HIS A 473 -1.266 2.951 -8.350 1.00 0.00 O ATOM 762 CB HIS A 473 0.736 4.272 -6.012 1.00 0.00 C ATOM 763 CG HIS A 473 1.301 5.472 -5.296 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.735 5.487 -3.965 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.472 6.715 -5.834 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.143 6.747 -3.735 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.004 7.499 -4.840 1.00 0.00 N ATOM 0 H HIS A 473 -1.320 5.537 -6.549 1.00 0.00 H new ATOM 0 HA HIS A 473 1.103 5.005 -8.002 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.112 3.891 -5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.490 3.485 -6.026 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.740 4.706 -3.308 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.236 7.021 -6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.529 7.105 -2.792 1.00 0.00 H new ATOM 775 N SER A 474 0.930 2.454 -8.501 1.00 0.00 N ATOM 776 CA SER A 474 0.753 1.157 -9.133 1.00 0.00 C ATOM 777 C SER A 474 1.478 0.095 -8.311 1.00 0.00 C ATOM 778 O SER A 474 2.515 0.385 -7.713 1.00 0.00 O ATOM 779 CB SER A 474 1.288 1.194 -10.566 1.00 0.00 C ATOM 780 OG SER A 474 0.592 2.168 -11.316 1.00 0.00 O ATOM 0 H SER A 474 1.907 2.708 -8.355 1.00 0.00 H new ATOM 0 HA SER A 474 -0.308 0.910 -9.174 1.00 0.00 H new ATOM 0 HB2 SER A 474 2.354 1.421 -10.559 1.00 0.00 H new ATOM 0 HB3 SER A 474 1.174 0.215 -11.031 1.00 0.00 H new ATOM 0 HG SER A 474 0.941 2.187 -12.231 1.00 0.00 H new ATOM 786 N PRO A 475 0.951 -1.134 -8.265 1.00 0.00 N ATOM 787 CA PRO A 475 1.507 -2.208 -7.465 1.00 0.00 C ATOM 788 C PRO A 475 2.780 -2.781 -8.081 1.00 0.00 C ATOM 789 O PRO A 475 2.852 -3.007 -9.290 1.00 0.00 O ATOM 790 CB PRO A 475 0.401 -3.260 -7.407 1.00 0.00 C ATOM 791 CG PRO A 475 -0.317 -3.076 -8.742 1.00 0.00 C ATOM 792 CD PRO A 475 -0.245 -1.567 -8.962 1.00 0.00 C ATOM 0 HA PRO A 475 1.802 -1.859 -6.475 1.00 0.00 H new ATOM 0 HB2 PRO A 475 0.806 -4.266 -7.302 1.00 0.00 H new ATOM 0 HB3 PRO A 475 -0.268 -3.096 -6.563 1.00 0.00 H new ATOM 0 HG2 PRO A 475 0.175 -3.625 -9.545 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -1.347 -3.429 -8.699 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.190 -1.327 -10.024 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -1.131 -1.070 -8.568 1.00 0.00 H new ATOM 800 N LEU A 476 3.784 -3.015 -7.234 1.00 0.00 N ATOM 801 CA LEU A 476 5.020 -3.697 -7.595 1.00 0.00 C ATOM 802 C LEU A 476 5.120 -4.974 -6.761 1.00 0.00 C ATOM 803 O LEU A 476 4.370 -5.150 -5.803 1.00 0.00 O ATOM 804 CB LEU A 476 6.239 -2.800 -7.343 1.00 0.00 C ATOM 805 CG LEU A 476 6.468 -1.662 -8.346 1.00 0.00 C ATOM 806 CD1 LEU A 476 6.605 -2.190 -9.774 1.00 0.00 C ATOM 807 CD2 LEU A 476 5.373 -0.600 -8.316 1.00 0.00 C ATOM 0 H LEU A 476 3.756 -2.727 -6.256 1.00 0.00 H new ATOM 0 HA LEU A 476 5.007 -3.938 -8.658 1.00 0.00 H new ATOM 0 HB2 LEU A 476 6.143 -2.364 -6.348 1.00 0.00 H new ATOM 0 HB3 LEU A 476 7.129 -3.429 -7.331 1.00 0.00 H new ATOM 0 HG LEU A 476 7.401 -1.193 -8.033 1.00 0.00 H new ATOM 0 HD11 LEU A 476 6.766 -1.356 -10.457 1.00 0.00 H new ATOM 0 HD12 LEU A 476 7.453 -2.873 -9.830 1.00 0.00 H new ATOM 0 HD13 LEU A 476 5.694 -2.718 -10.056 1.00 0.00 H new ATOM 0 HD21 LEU A 476 5.597 0.175 -9.049 1.00 0.00 H new ATOM 0 HD22 LEU A 476 4.414 -1.059 -8.555 1.00 0.00 H new ATOM 0 HD23 LEU A 476 5.324 -0.156 -7.322 1.00 0.00 H new