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 -122:sc= -1.54! USER MOD Set 1.2: A 452 CYS SG : rot -153:sc= 0.184 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 0.669 K(o=-4,f=-17!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.896 K(o=-4,f=-7.7!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -2.45 K(o=-4,f=-18!) USER MOD Set 2.1: A 435 CYS SG : rot 166:sc= 1.03! USER MOD Set 2.2: A 438 CYS SG : rot -23:sc= -1.81! USER MOD Set 2.3: A 457 CYS SG : rot -15:sc= -1.51! USER MOD Set 2.4: A 460 CYS SG : rot -179:sc= 1.76! USER MOD Set 3.1: A 436 HIS : no HD1:sc= -0.237 K(o=-0.22,f=-0.88) USER MOD Set 3.2: A 454 LYS NZ :NH3+ 180:sc= 0.0186 (180deg=0) USER MOD Single : A 439 SER OG : rot 180:sc= -0.0717 USER MOD Single : A 440 SER OG : rot 53:sc= 0.55 USER MOD Single : A 441 GLN : amide:sc= 0.769 K(o=0.77,f=-0.073) USER MOD Single : A 450 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 455 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 SER OG : rot -86:sc= 0.141 USER MOD Single : A 462 HIS : no HD1:sc= -0.422 X(o=-0.42,f=-0.1) USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 467 MET CE :methyl 165:sc= -0.0233 (180deg=-0.345) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.030 -9.302 3.947 1.00 0.00 N ATOM 127 CA LEU A 434 7.768 -9.408 4.656 1.00 0.00 C ATOM 128 C LEU A 434 7.071 -8.045 4.676 1.00 0.00 C ATOM 129 O LEU A 434 7.737 -7.013 4.615 1.00 0.00 O ATOM 130 CB LEU A 434 8.082 -9.912 6.069 1.00 0.00 C ATOM 131 CG LEU A 434 6.853 -10.306 6.882 1.00 0.00 C ATOM 132 CD1 LEU A 434 6.054 -11.425 6.219 1.00 0.00 C ATOM 133 CD2 LEU A 434 7.324 -10.808 8.245 1.00 0.00 C ATOM 0 HA LEU A 434 7.088 -10.105 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 434 8.746 -10.773 5.996 1.00 0.00 H new ATOM 0 HB3 LEU A 434 8.625 -9.135 6.607 1.00 0.00 H new ATOM 0 HG LEU A 434 6.209 -9.430 6.963 1.00 0.00 H new ATOM 0 HD11 LEU A 434 5.189 -11.670 6.836 1.00 0.00 H new ATOM 0 HD12 LEU A 434 5.717 -11.098 5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 434 6.684 -12.308 6.112 1.00 0.00 H new ATOM 0 HD21 LEU A 434 6.461 -11.096 8.845 1.00 0.00 H new ATOM 0 HD22 LEU A 434 7.976 -11.671 8.109 1.00 0.00 H new ATOM 0 HD23 LEU A 434 7.872 -10.016 8.755 1.00 0.00 H new ATOM 145 N CYS A 435 5.737 -8.034 4.763 1.00 0.00 N ATOM 146 CA CYS A 435 4.979 -6.795 4.856 1.00 0.00 C ATOM 147 C CYS A 435 5.492 -5.988 6.052 1.00 0.00 C ATOM 148 O CYS A 435 5.799 -6.560 7.096 1.00 0.00 O ATOM 149 CB CYS A 435 3.495 -7.133 4.978 1.00 0.00 C ATOM 150 SG CYS A 435 2.545 -5.619 5.243 1.00 0.00 S ATOM 0 H CYS A 435 5.163 -8.877 4.770 1.00 0.00 H new ATOM 0 HA CYS A 435 5.109 -6.184 3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.151 -7.636 4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.336 -7.823 5.807 1.00 0.00 H new ATOM 0 HG CYS A 435 1.281 -5.861 5.057 1.00 0.00 H new ATOM 155 N HIS A 436 5.591 -4.662 5.915 1.00 0.00 N ATOM 156 CA HIS A 436 6.209 -3.836 6.942 1.00 0.00 C ATOM 157 C HIS A 436 5.185 -3.146 7.845 1.00 0.00 C ATOM 158 O HIS A 436 5.560 -2.569 8.864 1.00 0.00 O ATOM 159 CB HIS A 436 7.134 -2.818 6.270 1.00 0.00 C ATOM 160 CG HIS A 436 8.062 -2.137 7.241 1.00 0.00 C ATOM 161 ND1 HIS A 436 7.923 -0.831 7.726 1.00 0.00 N ATOM 162 CD2 HIS A 436 9.170 -2.706 7.790 1.00 0.00 C ATOM 163 CE1 HIS A 436 8.955 -0.654 8.570 1.00 0.00 C ATOM 164 NE2 HIS A 436 9.719 -1.763 8.627 1.00 0.00 N ATOM 0 H HIS A 436 5.251 -4.145 5.104 1.00 0.00 H new ATOM 0 HA HIS A 436 6.789 -4.485 7.598 1.00 0.00 H new ATOM 0 HB2 HIS A 436 7.724 -3.321 5.504 1.00 0.00 H new ATOM 0 HB3 HIS A 436 6.530 -2.065 5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 436 9.544 -3.702 7.605 1.00 0.00 H new ATOM 0 HE1 HIS A 436 9.145 0.252 9.126 1.00 0.00 H new ATOM 0 HE2 HIS A 436 10.559 -1.882 9.193 1.00 0.00 H new ATOM 172 N ILE A 437 3.898 -3.201 7.489 1.00 0.00 N ATOM 173 CA ILE A 437 2.863 -2.534 8.273 1.00 0.00 C ATOM 174 C ILE A 437 2.140 -3.528 9.177 1.00 0.00 C ATOM 175 O ILE A 437 1.601 -3.147 10.215 1.00 0.00 O ATOM 176 CB ILE A 437 1.869 -1.844 7.331 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.563 -0.951 6.297 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.870 -0.999 8.131 1.00 0.00 C ATOM 179 CD1 ILE A 437 3.438 0.135 6.921 1.00 0.00 C ATOM 0 H ILE A 437 3.553 -3.698 6.668 1.00 0.00 H new ATOM 0 HA ILE A 437 3.333 -1.784 8.909 1.00 0.00 H new ATOM 0 HB ILE A 437 1.347 -2.637 6.796 1.00 0.00 H new ATOM 0 HG12 ILE A 437 3.178 -1.572 5.646 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.807 -0.481 5.668 1.00 0.00 H new ATOM 0 HG21 ILE A 437 0.172 -0.516 7.447 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.319 -1.641 8.819 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.408 -0.238 8.697 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.898 0.729 6.132 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.824 0.780 7.550 1.00 0.00 H new ATOM 0 HD13 ILE A 437 4.216 -0.329 7.527 1.00 0.00 H new ATOM 191 N CYS A 438 2.128 -4.805 8.787 1.00 0.00 N ATOM 192 CA CYS A 438 1.406 -5.835 9.522 1.00 0.00 C ATOM 193 C CYS A 438 2.128 -7.187 9.521 1.00 0.00 C ATOM 194 O CYS A 438 1.811 -8.026 10.363 1.00 0.00 O ATOM 195 CB CYS A 438 0.002 -5.952 8.918 1.00 0.00 C ATOM 196 SG CYS A 438 0.119 -6.191 7.122 1.00 0.00 S ATOM 0 H CYS A 438 2.616 -5.148 7.959 1.00 0.00 H new ATOM 0 HA CYS A 438 1.347 -5.542 10.570 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.530 -6.789 9.371 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.574 -5.053 9.137 1.00 0.00 H new ATOM 0 HG CYS A 438 1.260 -5.735 6.697 1.00 0.00 H new ATOM 201 N SER A 439 3.080 -7.405 8.600 1.00 0.00 N ATOM 202 CA SER A 439 3.869 -8.634 8.495 1.00 0.00 C ATOM 203 C SER A 439 3.036 -9.912 8.642 1.00 0.00 C ATOM 204 O SER A 439 3.554 -10.942 9.067 1.00 0.00 O ATOM 205 CB SER A 439 5.077 -8.609 9.439 1.00 0.00 C ATOM 206 OG SER A 439 4.727 -8.143 10.724 1.00 0.00 O ATOM 0 H SER A 439 3.325 -6.712 7.893 1.00 0.00 H new ATOM 0 HA SER A 439 4.253 -8.662 7.475 1.00 0.00 H new ATOM 0 HB2 SER A 439 5.498 -9.611 9.518 1.00 0.00 H new ATOM 0 HB3 SER A 439 5.853 -7.969 9.019 1.00 0.00 H new ATOM 0 HG SER A 439 5.521 -8.142 11.299 1.00 0.00 H new ATOM 212 N SER A 440 1.748 -9.852 8.293 1.00 0.00 N ATOM 213 CA SER A 440 0.844 -10.984 8.415 1.00 0.00 C ATOM 214 C SER A 440 0.699 -11.744 7.100 1.00 0.00 C ATOM 215 O SER A 440 0.064 -12.796 7.057 1.00 0.00 O ATOM 216 CB SER A 440 -0.515 -10.480 8.890 1.00 0.00 C ATOM 217 OG SER A 440 -0.412 -9.989 10.211 1.00 0.00 O ATOM 0 H SER A 440 1.308 -9.012 7.918 1.00 0.00 H new ATOM 0 HA SER A 440 1.261 -11.683 9.141 1.00 0.00 H new ATOM 0 HB2 SER A 440 -0.872 -9.692 8.227 1.00 0.00 H new ATOM 0 HB3 SER A 440 -1.246 -11.287 8.849 1.00 0.00 H new ATOM 0 HG SER A 440 0.312 -9.330 10.260 1.00 0.00 H new ATOM 223 N GLN A 441 1.288 -11.214 6.026 1.00 0.00 N ATOM 224 CA GLN A 441 1.318 -11.841 4.714 1.00 0.00 C ATOM 225 C GLN A 441 2.729 -11.710 4.141 1.00 0.00 C ATOM 226 O GLN A 441 3.482 -10.846 4.581 1.00 0.00 O ATOM 227 CB GLN A 441 0.294 -11.172 3.795 1.00 0.00 C ATOM 228 CG GLN A 441 -1.151 -11.504 4.173 1.00 0.00 C ATOM 229 CD GLN A 441 -1.492 -12.956 3.859 1.00 0.00 C ATOM 230 OE1 GLN A 441 -1.936 -13.274 2.758 1.00 0.00 O ATOM 231 NE2 GLN A 441 -1.291 -13.855 4.820 1.00 0.00 N ATOM 0 H GLN A 441 1.768 -10.314 6.051 1.00 0.00 H new ATOM 0 HA GLN A 441 1.060 -12.897 4.795 1.00 0.00 H new ATOM 0 HB2 GLN A 441 0.434 -10.092 3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 441 0.477 -11.485 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 441 -1.302 -11.315 5.236 1.00 0.00 H new ATOM 0 HG3 GLN A 441 -1.830 -10.845 3.632 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -0.921 -13.561 5.724 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -1.507 -14.838 4.652 1.00 0.00 H new ATOM 240 N PRO A 442 3.095 -12.552 3.165 1.00 0.00 N ATOM 241 CA PRO A 442 4.435 -12.652 2.605 1.00 0.00 C ATOM 242 C PRO A 442 4.964 -11.375 1.944 1.00 0.00 C ATOM 243 O PRO A 442 6.061 -11.395 1.387 1.00 0.00 O ATOM 244 CB PRO A 442 4.361 -13.786 1.578 1.00 0.00 C ATOM 245 CG PRO A 442 3.160 -14.614 2.024 1.00 0.00 C ATOM 246 CD PRO A 442 2.221 -13.538 2.554 1.00 0.00 C ATOM 0 HA PRO A 442 5.140 -12.835 3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 442 4.226 -13.400 0.567 1.00 0.00 H new ATOM 0 HB3 PRO A 442 5.275 -14.380 1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 442 2.718 -15.172 1.198 1.00 0.00 H new ATOM 0 HG3 PRO A 442 3.426 -15.340 2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 442 1.629 -13.099 1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 442 1.519 -13.948 3.280 1.00 0.00 H new ATOM 254 N GLY A 443 4.215 -10.272 1.990 1.00 0.00 N ATOM 255 CA GLY A 443 4.605 -9.033 1.337 1.00 0.00 C ATOM 256 C GLY A 443 4.530 -9.195 -0.179 1.00 0.00 C ATOM 257 O GLY A 443 5.536 -9.020 -0.866 1.00 0.00 O ATOM 0 H GLY A 443 3.323 -10.218 2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.951 -8.222 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 443 5.618 -8.760 1.632 1.00 0.00 H new ATOM 261 N PRO A 444 3.346 -9.531 -0.714 1.00 0.00 N ATOM 262 CA PRO A 444 3.151 -9.835 -2.120 1.00 0.00 C ATOM 263 C PRO A 444 3.276 -8.594 -3.003 1.00 0.00 C ATOM 264 O PRO A 444 3.298 -8.718 -4.227 1.00 0.00 O ATOM 265 CB PRO A 444 1.738 -10.416 -2.203 1.00 0.00 C ATOM 266 CG PRO A 444 1.016 -9.697 -1.069 1.00 0.00 C ATOM 267 CD PRO A 444 2.094 -9.636 0.006 1.00 0.00 C ATOM 0 HA PRO A 444 3.912 -10.526 -2.482 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.274 -10.217 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 444 1.735 -11.497 -2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.679 -8.704 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.136 -10.245 -0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 444 1.946 -8.780 0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.075 -10.527 0.633 1.00 0.00 H new ATOM 275 N PHE A 445 3.357 -7.401 -2.400 1.00 0.00 N ATOM 276 CA PHE A 445 3.461 -6.159 -3.148 1.00 0.00 C ATOM 277 C PHE A 445 4.552 -5.246 -2.594 1.00 0.00 C ATOM 278 O PHE A 445 4.965 -5.375 -1.443 1.00 0.00 O ATOM 279 CB PHE A 445 2.114 -5.435 -3.116 1.00 0.00 C ATOM 280 CG PHE A 445 0.957 -6.250 -3.645 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.907 -6.612 -4.999 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.071 -6.647 -2.779 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.166 -7.367 -5.485 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.146 -7.401 -3.265 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.196 -7.763 -4.617 1.00 0.00 C ATOM 0 H PHE A 445 3.352 -7.278 -1.387 1.00 0.00 H new ATOM 0 HA PHE A 445 3.732 -6.407 -4.174 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.897 -5.142 -2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 445 2.194 -4.518 -3.699 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.698 -6.307 -5.668 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.034 -6.371 -1.736 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.202 -7.645 -6.528 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -1.938 -7.704 -2.596 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.025 -8.345 -4.991 1.00 0.00 H new ATOM 295 N PHE A 446 5.009 -4.317 -3.435 1.00 0.00 N ATOM 296 CA PHE A 446 5.943 -3.266 -3.072 1.00 0.00 C ATOM 297 C PHE A 446 5.511 -1.982 -3.772 1.00 0.00 C ATOM 298 O PHE A 446 4.815 -2.037 -4.787 1.00 0.00 O ATOM 299 CB PHE A 446 7.362 -3.674 -3.488 1.00 0.00 C ATOM 300 CG PHE A 446 8.443 -2.697 -3.069 1.00 0.00 C ATOM 301 CD1 PHE A 446 9.057 -2.827 -1.816 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.833 -1.661 -3.930 1.00 0.00 C ATOM 303 CE1 PHE A 446 10.058 -1.927 -1.424 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.842 -0.767 -3.543 1.00 0.00 C ATOM 305 CZ PHE A 446 10.453 -0.899 -2.289 1.00 0.00 C ATOM 0 H PHE A 446 4.727 -4.280 -4.415 1.00 0.00 H new ATOM 0 HA PHE A 446 5.945 -3.104 -1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.586 -4.651 -3.060 1.00 0.00 H new ATOM 0 HB3 PHE A 446 7.391 -3.787 -4.572 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.758 -3.623 -1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.356 -1.551 -4.893 1.00 0.00 H new ATOM 0 HE1 PHE A 446 10.524 -2.027 -0.455 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.148 0.024 -4.212 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.228 -0.209 -1.990 1.00 0.00 H new ATOM 315 N CYS A 447 5.914 -0.830 -3.241 1.00 0.00 N ATOM 316 CA CYS A 447 5.544 0.459 -3.802 1.00 0.00 C ATOM 317 C CYS A 447 6.762 1.377 -3.818 1.00 0.00 C ATOM 318 O CYS A 447 7.487 1.478 -2.828 1.00 0.00 O ATOM 319 CB CYS A 447 4.364 1.022 -3.007 1.00 0.00 C ATOM 320 SG CYS A 447 3.666 2.453 -3.869 1.00 0.00 S ATOM 0 H CYS A 447 6.505 -0.768 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 447 5.218 0.363 -4.838 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.600 0.255 -2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.692 1.312 -2.009 1.00 0.00 H new ATOM 0 HG CYS A 447 3.713 3.493 -3.091 1.00 0.00 H new ATOM 325 N ARG A 448 6.972 2.037 -4.959 1.00 0.00 N ATOM 326 CA ARG A 448 8.134 2.872 -5.204 1.00 0.00 C ATOM 327 C ARG A 448 7.688 4.264 -5.632 1.00 0.00 C ATOM 328 O ARG A 448 7.555 4.549 -6.822 1.00 0.00 O ATOM 329 CB ARG A 448 9.004 2.195 -6.261 1.00 0.00 C ATOM 330 CG ARG A 448 10.326 2.938 -6.446 1.00 0.00 C ATOM 331 CD ARG A 448 11.146 2.216 -7.514 1.00 0.00 C ATOM 332 NE ARG A 448 12.435 2.883 -7.728 1.00 0.00 N ATOM 333 CZ ARG A 448 13.544 2.631 -7.025 1.00 0.00 C ATOM 334 NH1 ARG A 448 13.547 1.721 -6.053 1.00 0.00 N ATOM 335 NH2 ARG A 448 14.664 3.292 -7.295 1.00 0.00 N ATOM 0 H ARG A 448 6.325 2.001 -5.747 1.00 0.00 H new ATOM 0 HA ARG A 448 8.725 2.990 -4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 448 9.201 1.164 -5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 448 8.468 2.160 -7.209 1.00 0.00 H new ATOM 0 HG2 ARG A 448 10.141 3.970 -6.744 1.00 0.00 H new ATOM 0 HG3 ARG A 448 10.876 2.972 -5.505 1.00 0.00 H new ATOM 0 HD2 ARG A 448 11.313 1.182 -7.212 1.00 0.00 H new ATOM 0 HD3 ARG A 448 10.587 2.188 -8.449 1.00 0.00 H new ATOM 0 HE ARG A 448 12.489 3.587 -8.464 1.00 0.00 H new ATOM 0 HH11 ARG A 448 12.695 1.204 -5.835 1.00 0.00 H new ATOM 0 HH12 ARG A 448 14.401 1.541 -5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 448 14.677 3.991 -8.038 1.00 0.00 H new ATOM 0 HH22 ARG A 448 15.511 3.101 -6.759 1.00 0.00 H new ATOM 349 N ASP A 449 7.459 5.132 -4.645 1.00 0.00 N ATOM 350 CA ASP A 449 7.050 6.511 -4.882 1.00 0.00 C ATOM 351 C ASP A 449 7.818 7.477 -3.983 1.00 0.00 C ATOM 352 O ASP A 449 8.662 7.063 -3.191 1.00 0.00 O ATOM 353 CB ASP A 449 5.547 6.632 -4.630 1.00 0.00 C ATOM 354 CG ASP A 449 4.961 7.837 -5.358 1.00 0.00 C ATOM 355 OD1 ASP A 449 5.078 7.873 -6.603 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.401 8.712 -4.666 1.00 0.00 O ATOM 0 H ASP A 449 7.553 4.894 -3.658 1.00 0.00 H new ATOM 0 HA ASP A 449 7.275 6.775 -5.915 1.00 0.00 H new ATOM 0 HB2 ASP A 449 5.045 5.723 -4.963 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.361 6.725 -3.560 1.00 0.00 H new ATOM 361 N GLN A 450 7.524 8.775 -4.097 1.00 0.00 N ATOM 362 CA GLN A 450 8.133 9.780 -3.236 1.00 0.00 C ATOM 363 C GLN A 450 7.603 9.680 -1.800 1.00 0.00 C ATOM 364 O GLN A 450 8.045 10.421 -0.924 1.00 0.00 O ATOM 365 CB GLN A 450 7.920 11.176 -3.826 1.00 0.00 C ATOM 366 CG GLN A 450 6.434 11.522 -3.952 1.00 0.00 C ATOM 367 CD GLN A 450 6.212 12.924 -4.515 1.00 0.00 C ATOM 368 OE1 GLN A 450 7.158 13.642 -4.828 1.00 0.00 O ATOM 369 NE2 GLN A 450 4.949 13.324 -4.647 1.00 0.00 N ATOM 0 H GLN A 450 6.866 9.150 -4.780 1.00 0.00 H new ATOM 0 HA GLN A 450 9.206 9.593 -3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 450 8.413 11.916 -3.195 1.00 0.00 H new ATOM 0 HB3 GLN A 450 8.390 11.231 -4.808 1.00 0.00 H new ATOM 0 HG2 GLN A 450 5.947 10.792 -4.598 1.00 0.00 H new ATOM 0 HG3 GLN A 450 5.961 11.447 -2.973 1.00 0.00 H new ATOM 0 HE21 GLN A 450 4.186 12.703 -4.377 1.00 0.00 H new ATOM 0 HE22 GLN A 450 4.744 14.252 -5.018 1.00 0.00 H new ATOM 378 N VAL A 451 6.655 8.765 -1.557 1.00 0.00 N ATOM 379 CA VAL A 451 6.108 8.489 -0.233 1.00 0.00 C ATOM 380 C VAL A 451 6.017 6.984 0.033 1.00 0.00 C ATOM 381 O VAL A 451 5.619 6.589 1.129 1.00 0.00 O ATOM 382 CB VAL A 451 4.728 9.140 -0.064 1.00 0.00 C ATOM 383 CG1 VAL A 451 4.812 10.662 -0.013 1.00 0.00 C ATOM 384 CG2 VAL A 451 3.795 8.733 -1.204 1.00 0.00 C ATOM 0 H VAL A 451 6.243 8.189 -2.291 1.00 0.00 H new ATOM 0 HA VAL A 451 6.791 8.922 0.498 1.00 0.00 H new ATOM 0 HB VAL A 451 4.331 8.784 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 451 3.812 11.078 0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 451 5.434 10.964 0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 451 5.250 11.033 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 451 2.823 9.205 -1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.221 9.053 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.675 7.650 -1.207 1.00 0.00 H new ATOM 394 N CYS A 452 6.380 6.144 -0.945 1.00 0.00 N ATOM 395 CA CYS A 452 6.379 4.699 -0.774 1.00 0.00 C ATOM 396 C CYS A 452 7.771 4.121 -1.025 1.00 0.00 C ATOM 397 O CYS A 452 8.432 4.487 -1.994 1.00 0.00 O ATOM 398 CB CYS A 452 5.377 4.066 -1.730 1.00 0.00 C ATOM 399 SG CYS A 452 3.679 4.493 -1.274 1.00 0.00 S ATOM 0 H CYS A 452 6.680 6.452 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 452 6.093 4.474 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 452 5.579 4.402 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 452 5.497 2.983 -1.722 1.00 0.00 H new ATOM 0 HG CYS A 452 2.872 3.558 -1.681 1.00 0.00 H new ATOM 404 N PHE A 453 8.211 3.215 -0.147 1.00 0.00 N ATOM 405 CA PHE A 453 9.510 2.572 -0.272 1.00 0.00 C ATOM 406 C PHE A 453 9.546 1.249 0.499 1.00 0.00 C ATOM 407 O PHE A 453 10.619 0.807 0.909 1.00 0.00 O ATOM 408 CB PHE A 453 10.605 3.528 0.209 1.00 0.00 C ATOM 409 CG PHE A 453 10.454 3.994 1.643 1.00 0.00 C ATOM 410 CD1 PHE A 453 9.597 5.060 1.950 1.00 0.00 C ATOM 411 CD2 PHE A 453 11.174 3.362 2.665 1.00 0.00 C ATOM 412 CE1 PHE A 453 9.462 5.496 3.275 1.00 0.00 C ATOM 413 CE2 PHE A 453 11.042 3.798 3.989 1.00 0.00 C ATOM 414 CZ PHE A 453 10.186 4.864 4.296 1.00 0.00 C ATOM 0 H PHE A 453 7.674 2.912 0.666 1.00 0.00 H new ATOM 0 HA PHE A 453 9.689 2.337 -1.321 1.00 0.00 H new ATOM 0 HB2 PHE A 453 11.571 3.035 0.101 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.618 4.401 -0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 453 9.039 5.547 1.163 1.00 0.00 H new ATOM 0 HD2 PHE A 453 11.832 2.538 2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 453 8.801 6.318 3.509 1.00 0.00 H new ATOM 0 HE2 PHE A 453 11.601 3.312 4.775 1.00 0.00 H new ATOM 0 HZ PHE A 453 10.084 5.198 5.318 1.00 0.00 H new ATOM 424 N LYS A 454 8.386 0.616 0.704 1.00 0.00 N ATOM 425 CA LYS A 454 8.267 -0.559 1.563 1.00 0.00 C ATOM 426 C LYS A 454 7.460 -1.671 0.904 1.00 0.00 C ATOM 427 O LYS A 454 6.801 -1.458 -0.114 1.00 0.00 O ATOM 428 CB LYS A 454 7.592 -0.152 2.874 1.00 0.00 C ATOM 429 CG LYS A 454 8.418 0.870 3.651 1.00 0.00 C ATOM 430 CD LYS A 454 7.662 1.248 4.926 1.00 0.00 C ATOM 431 CE LYS A 454 8.511 2.188 5.776 1.00 0.00 C ATOM 432 NZ LYS A 454 7.830 2.508 7.044 1.00 0.00 N ATOM 0 H LYS A 454 7.506 0.906 0.278 1.00 0.00 H new ATOM 0 HA LYS A 454 9.270 -0.944 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 454 6.608 0.265 2.661 1.00 0.00 H new ATOM 0 HB3 LYS A 454 7.436 -1.037 3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.395 0.455 3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.594 1.755 3.040 1.00 0.00 H new ATOM 0 HD2 LYS A 454 6.718 1.729 4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 454 7.419 0.350 5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 454 9.476 1.726 5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 454 8.709 3.106 5.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 8.426 3.149 7.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 6.920 2.969 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 7.663 1.632 7.579 1.00 0.00 H new ATOM 446 N TYR A 455 7.519 -2.864 1.504 1.00 0.00 N ATOM 447 CA TYR A 455 6.693 -3.991 1.104 1.00 0.00 C ATOM 448 C TYR A 455 5.346 -3.916 1.814 1.00 0.00 C ATOM 449 O TYR A 455 5.250 -3.388 2.924 1.00 0.00 O ATOM 450 CB TYR A 455 7.396 -5.311 1.429 1.00 0.00 C ATOM 451 CG TYR A 455 8.586 -5.605 0.550 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.389 -6.200 -0.706 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.880 -5.288 0.982 1.00 0.00 C ATOM 454 CE1 TYR A 455 9.487 -6.465 -1.537 1.00 0.00 C ATOM 455 CE2 TYR A 455 10.982 -5.555 0.158 1.00 0.00 C ATOM 456 CZ TYR A 455 10.787 -6.141 -1.110 1.00 0.00 C ATOM 457 OH TYR A 455 11.854 -6.395 -1.920 1.00 0.00 O ATOM 0 H TYR A 455 8.145 -3.069 2.283 1.00 0.00 H new ATOM 0 HA TYR A 455 6.530 -3.948 0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.722 -5.291 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.678 -6.126 1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 455 7.391 -6.454 -1.032 1.00 0.00 H new ATOM 0 HD2 TYR A 455 10.029 -4.837 1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 455 9.334 -6.918 -2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 455 11.979 -5.312 0.494 1.00 0.00 H new ATOM 0 HH TYR A 455 12.679 -6.110 -1.474 1.00 0.00 H new ATOM 467 N PHE A 456 4.305 -4.445 1.170 1.00 0.00 N ATOM 468 CA PHE A 456 2.947 -4.407 1.686 1.00 0.00 C ATOM 469 C PHE A 456 2.172 -5.650 1.258 1.00 0.00 C ATOM 470 O PHE A 456 2.648 -6.449 0.451 1.00 0.00 O ATOM 471 CB PHE A 456 2.218 -3.181 1.131 1.00 0.00 C ATOM 472 CG PHE A 456 2.824 -1.837 1.461 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.501 -1.197 2.668 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.699 -1.217 0.556 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.046 0.060 2.968 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.243 0.041 0.858 1.00 0.00 C ATOM 477 CZ PHE A 456 3.918 0.681 2.062 1.00 0.00 C ATOM 0 H PHE A 456 4.387 -4.915 0.268 1.00 0.00 H new ATOM 0 HA PHE A 456 3.001 -4.364 2.774 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.166 -3.276 0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.193 -3.195 1.502 1.00 0.00 H new ATOM 0 HD1 PHE A 456 1.831 -1.674 3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.954 -1.707 -0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 456 2.794 0.550 3.897 1.00 0.00 H new ATOM 0 HE2 PHE A 456 4.915 0.518 0.160 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.338 1.649 2.291 1.00 0.00 H new ATOM 487 N CYS A 457 0.972 -5.792 1.814 1.00 0.00 N ATOM 488 CA CYS A 457 0.007 -6.816 1.459 1.00 0.00 C ATOM 489 C CYS A 457 -1.322 -6.120 1.164 1.00 0.00 C ATOM 490 O CYS A 457 -1.438 -4.914 1.366 1.00 0.00 O ATOM 491 CB CYS A 457 -0.084 -7.840 2.587 1.00 0.00 C ATOM 492 SG CYS A 457 -0.472 -7.012 4.149 1.00 0.00 S ATOM 0 H CYS A 457 0.637 -5.171 2.551 1.00 0.00 H new ATOM 0 HA CYS A 457 0.304 -7.368 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.852 -8.578 2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.859 -8.379 2.677 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.282 -5.732 4.021 1.00 0.00 H new ATOM 497 N ARG A 458 -2.333 -6.847 0.686 1.00 0.00 N ATOM 498 CA ARG A 458 -3.558 -6.204 0.220 1.00 0.00 C ATOM 499 C ARG A 458 -4.248 -5.398 1.323 1.00 0.00 C ATOM 500 O ARG A 458 -4.952 -4.437 1.024 1.00 0.00 O ATOM 501 CB ARG A 458 -4.500 -7.259 -0.367 1.00 0.00 C ATOM 502 CG ARG A 458 -5.031 -8.214 0.706 1.00 0.00 C ATOM 503 CD ARG A 458 -5.910 -9.283 0.064 1.00 0.00 C ATOM 504 NE ARG A 458 -6.422 -10.223 1.068 1.00 0.00 N ATOM 505 CZ ARG A 458 -7.543 -10.039 1.774 1.00 0.00 C ATOM 506 NH1 ARG A 458 -8.292 -8.954 1.588 1.00 0.00 N ATOM 507 NH2 ARG A 458 -7.919 -10.944 2.673 1.00 0.00 N ATOM 0 H ARG A 458 -2.328 -7.864 0.613 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.289 -5.490 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -5.338 -6.764 -0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -3.974 -7.830 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -4.199 -8.683 1.231 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.604 -7.658 1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -6.744 -8.809 -0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -5.337 -9.826 -0.687 1.00 0.00 H new ATOM 0 HE ARG A 458 -5.887 -11.074 1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -8.013 -8.253 0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -9.145 -8.824 2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -7.352 -11.779 2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -8.774 -10.803 3.211 1.00 0.00 H new ATOM 521 N SER A 459 -4.052 -5.777 2.588 1.00 0.00 N ATOM 522 CA SER A 459 -4.742 -5.130 3.698 1.00 0.00 C ATOM 523 C SER A 459 -4.144 -3.758 3.988 1.00 0.00 C ATOM 524 O SER A 459 -4.869 -2.761 4.039 1.00 0.00 O ATOM 525 CB SER A 459 -4.662 -6.034 4.924 1.00 0.00 C ATOM 526 OG SER A 459 -5.491 -5.528 5.951 1.00 0.00 O ATOM 0 H SER A 459 -3.421 -6.529 2.865 1.00 0.00 H new ATOM 0 HA SER A 459 -5.788 -4.975 3.433 1.00 0.00 H new ATOM 0 HB2 SER A 459 -4.971 -7.046 4.661 1.00 0.00 H new ATOM 0 HB3 SER A 459 -3.632 -6.096 5.274 1.00 0.00 H new ATOM 0 HG SER A 459 -4.996 -4.863 6.474 1.00 0.00 H new ATOM 532 N CYS A 460 -2.824 -3.696 4.174 1.00 0.00 N ATOM 533 CA CYS A 460 -2.143 -2.453 4.483 1.00 0.00 C ATOM 534 C CYS A 460 -1.874 -1.641 3.219 1.00 0.00 C ATOM 535 O CYS A 460 -1.606 -0.439 3.299 1.00 0.00 O ATOM 536 CB CYS A 460 -0.871 -2.756 5.273 1.00 0.00 C ATOM 537 SG CYS A 460 0.118 -3.967 4.372 1.00 0.00 S ATOM 0 H CYS A 460 -2.206 -4.506 4.113 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.785 -1.831 5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.297 -1.842 5.425 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -1.126 -3.140 6.261 1.00 0.00 H new ATOM 0 HG CYS A 460 1.188 -4.247 5.054 1.00 0.00 H new ATOM 542 N TRP A 461 -1.946 -2.277 2.045 1.00 0.00 N ATOM 543 CA TRP A 461 -1.867 -1.543 0.797 1.00 0.00 C ATOM 544 C TRP A 461 -3.053 -0.590 0.719 1.00 0.00 C ATOM 545 O TRP A 461 -2.891 0.557 0.314 1.00 0.00 O ATOM 546 CB TRP A 461 -1.880 -2.502 -0.396 1.00 0.00 C ATOM 547 CG TRP A 461 -1.855 -1.819 -1.725 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.931 -1.322 -2.379 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.712 -1.541 -2.586 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.528 -0.733 -3.558 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.162 -0.821 -3.726 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.668 -1.804 -2.502 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.289 -0.362 -4.719 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.551 -1.365 -3.499 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.081 -0.636 -4.600 1.00 0.00 C ATOM 0 H TRP A 461 -2.057 -3.286 1.942 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.934 -0.981 0.764 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -1.019 -3.167 -0.324 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.771 -3.127 -0.337 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.951 -1.379 -2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.161 -0.288 -4.223 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.053 -2.353 -1.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.665 0.195 -5.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.604 -1.591 -3.418 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.771 -0.287 -5.354 1.00 0.00 H new ATOM 566 N HIS A 462 -4.246 -1.048 1.112 1.00 0.00 N ATOM 567 CA HIS A 462 -5.416 -0.185 1.100 1.00 0.00 C ATOM 568 C HIS A 462 -5.352 0.841 2.233 1.00 0.00 C ATOM 569 O HIS A 462 -5.966 1.899 2.131 1.00 0.00 O ATOM 570 CB HIS A 462 -6.684 -1.038 1.194 1.00 0.00 C ATOM 571 CG HIS A 462 -6.902 -1.908 -0.017 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.662 -1.530 -1.342 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.367 -3.189 0.005 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.990 -2.601 -2.084 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.415 -3.610 -1.305 1.00 0.00 N ATOM 0 H HIS A 462 -4.419 -1.999 1.437 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.437 0.370 0.162 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.626 -1.668 2.081 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.546 -0.384 1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.643 -3.761 0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.921 -2.645 -3.161 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.720 -4.528 -1.628 1.00 0.00 H new ATOM 583 N TRP A 463 -4.618 0.556 3.315 1.00 0.00 N ATOM 584 CA TRP A 463 -4.445 1.536 4.381 1.00 0.00 C ATOM 585 C TRP A 463 -3.518 2.673 3.951 1.00 0.00 C ATOM 586 O TRP A 463 -3.477 3.710 4.610 1.00 0.00 O ATOM 587 CB TRP A 463 -3.850 0.871 5.625 1.00 0.00 C ATOM 588 CG TRP A 463 -4.637 -0.231 6.263 1.00 0.00 C ATOM 589 CD1 TRP A 463 -5.957 -0.474 6.113 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.147 -1.260 7.176 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.314 -1.575 6.864 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.233 -2.104 7.540 1.00 0.00 C ATOM 593 CE3 TRP A 463 -2.886 -1.568 7.724 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.077 -3.192 8.405 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -2.718 -2.663 8.584 1.00 0.00 C ATOM 596 CH2 TRP A 463 -3.810 -3.473 8.927 1.00 0.00 C ATOM 0 H TRP A 463 -4.143 -0.333 3.470 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.431 1.944 4.606 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.871 0.474 5.358 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.687 1.645 6.375 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.631 0.105 5.499 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.261 -1.952 6.914 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -2.035 -0.951 7.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -5.925 -3.808 8.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -1.740 -2.884 8.985 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -3.673 -4.312 9.593 1.00 0.00 H new ATOM 607 N ARG A 464 -2.775 2.493 2.853 1.00 0.00 N ATOM 608 CA ARG A 464 -1.796 3.472 2.389 1.00 0.00 C ATOM 609 C ARG A 464 -2.051 3.922 0.953 1.00 0.00 C ATOM 610 O ARG A 464 -1.358 4.811 0.472 1.00 0.00 O ATOM 611 CB ARG A 464 -0.409 2.840 2.566 1.00 0.00 C ATOM 612 CG ARG A 464 0.789 3.689 2.143 1.00 0.00 C ATOM 613 CD ARG A 464 0.844 4.997 2.931 1.00 0.00 C ATOM 614 NE ARG A 464 2.109 5.700 2.684 1.00 0.00 N ATOM 615 CZ ARG A 464 2.536 6.743 3.401 1.00 0.00 C ATOM 616 NH1 ARG A 464 1.797 7.232 4.395 1.00 0.00 N ATOM 617 NH2 ARG A 464 3.713 7.302 3.124 1.00 0.00 N ATOM 0 H ARG A 464 -2.839 1.663 2.264 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.873 4.386 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.286 2.577 3.617 1.00 0.00 H new ATOM 0 HB3 ARG A 464 -0.384 1.909 1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 464 1.710 3.127 2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 464 0.726 3.906 1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 464 0.007 5.634 2.646 1.00 0.00 H new ATOM 0 HD3 ARG A 464 0.739 4.790 3.996 1.00 0.00 H new ATOM 0 HE ARG A 464 2.698 5.372 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 464 0.895 6.810 4.615 1.00 0.00 H new ATOM 0 HH12 ARG A 464 2.133 8.029 4.936 1.00 0.00 H new ATOM 0 HH21 ARG A 464 4.287 6.934 2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 464 4.041 8.099 3.671 1.00 0.00 H new ATOM 631 N HIS A 465 -3.029 3.333 0.255 1.00 0.00 N ATOM 632 CA HIS A 465 -3.276 3.662 -1.143 1.00 0.00 C ATOM 633 C HIS A 465 -4.757 3.907 -1.451 1.00 0.00 C ATOM 634 O HIS A 465 -5.120 4.070 -2.615 1.00 0.00 O ATOM 635 CB HIS A 465 -2.689 2.571 -2.039 1.00 0.00 C ATOM 636 CG HIS A 465 -1.191 2.439 -1.898 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.516 1.379 -1.342 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.253 3.351 -2.291 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.798 1.646 -1.405 1.00 0.00 C ATOM 640 NE2 HIS A 465 1.020 2.843 -1.981 1.00 0.00 N ATOM 0 H HIS A 465 -3.658 2.628 0.640 1.00 0.00 H new ATOM 0 HA HIS A 465 -2.775 4.607 -1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.157 1.617 -1.796 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -2.933 2.791 -3.078 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -0.939 0.537 -0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.456 4.302 -2.761 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.574 0.988 -1.042 1.00 0.00 H new ATOM 648 N SER A 466 -5.619 3.938 -0.426 1.00 0.00 N ATOM 649 CA SER A 466 -7.031 4.264 -0.608 1.00 0.00 C ATOM 650 C SER A 466 -7.319 5.710 -0.207 1.00 0.00 C ATOM 651 O SER A 466 -8.479 6.119 -0.171 1.00 0.00 O ATOM 652 CB SER A 466 -7.920 3.284 0.154 1.00 0.00 C ATOM 653 OG SER A 466 -7.707 1.970 -0.320 1.00 0.00 O ATOM 0 H SER A 466 -5.357 3.740 0.540 1.00 0.00 H new ATOM 0 HA SER A 466 -7.266 4.167 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 466 -7.701 3.335 1.221 1.00 0.00 H new ATOM 0 HB3 SER A 466 -8.968 3.559 0.031 1.00 0.00 H new ATOM 0 HG SER A 466 -8.279 1.347 0.175 1.00 0.00 H new ATOM 659 N MET A 467 -6.268 6.480 0.091 1.00 0.00 N ATOM 660 CA MET A 467 -6.388 7.890 0.438 1.00 0.00 C ATOM 661 C MET A 467 -5.971 8.761 -0.746 1.00 0.00 C ATOM 662 O MET A 467 -5.243 8.310 -1.629 1.00 0.00 O ATOM 663 CB MET A 467 -5.572 8.194 1.697 1.00 0.00 C ATOM 664 CG MET A 467 -4.082 7.915 1.483 1.00 0.00 C ATOM 665 SD MET A 467 -3.039 8.308 2.916 1.00 0.00 S ATOM 666 CE MET A 467 -3.670 7.084 4.092 1.00 0.00 C ATOM 0 H MET A 467 -5.308 6.136 0.097 1.00 0.00 H new ATOM 0 HA MET A 467 -7.429 8.123 0.661 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.711 9.238 1.978 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.941 7.589 2.525 1.00 0.00 H new ATOM 0 HG2 MET A 467 -3.953 6.862 1.232 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.735 8.492 0.626 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.979 6.994 4.930 1.00 0.00 H new ATOM 0 HE2 MET A 467 -4.646 7.402 4.459 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.766 6.118 3.596 1.00 0.00 H new ATOM 676 N GLU A 468 -6.431 10.012 -0.767 1.00 0.00 N ATOM 677 CA GLU A 468 -6.220 10.913 -1.894 1.00 0.00 C ATOM 678 C GLU A 468 -4.743 11.252 -2.102 1.00 0.00 C ATOM 679 O GLU A 468 -4.392 11.826 -3.131 1.00 0.00 O ATOM 680 CB GLU A 468 -7.025 12.197 -1.677 1.00 0.00 C ATOM 681 CG GLU A 468 -8.521 11.899 -1.581 1.00 0.00 C ATOM 682 CD GLU A 468 -9.319 13.188 -1.406 1.00 0.00 C ATOM 683 OE1 GLU A 468 -9.463 13.626 -0.241 1.00 0.00 O ATOM 684 OE2 GLU A 468 -9.779 13.728 -2.437 1.00 0.00 O ATOM 0 H GLU A 468 -6.961 10.427 -0.001 1.00 0.00 H new ATOM 0 HA GLU A 468 -6.561 10.402 -2.794 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -6.690 12.690 -0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -6.841 12.889 -2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -8.852 11.380 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -8.710 11.231 -0.740 1.00 0.00 H new ATOM 691 N GLY A 469 -3.873 10.908 -1.146 1.00 0.00 N ATOM 692 CA GLY A 469 -2.454 11.227 -1.238 1.00 0.00 C ATOM 693 C GLY A 469 -1.642 10.164 -1.976 1.00 0.00 C ATOM 694 O GLY A 469 -0.517 10.451 -2.382 1.00 0.00 O ATOM 0 H GLY A 469 -4.134 10.406 -0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -2.336 12.183 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -2.050 11.350 -0.233 1.00 0.00 H new ATOM 698 N LEU A 470 -2.184 8.952 -2.158 1.00 0.00 N ATOM 699 CA LEU A 470 -1.471 7.851 -2.802 1.00 0.00 C ATOM 700 C LEU A 470 -2.382 7.000 -3.696 1.00 0.00 C ATOM 701 O LEU A 470 -2.009 5.887 -4.069 1.00 0.00 O ATOM 702 CB LEU A 470 -0.792 6.958 -1.756 1.00 0.00 C ATOM 703 CG LEU A 470 0.143 7.701 -0.801 1.00 0.00 C ATOM 704 CD1 LEU A 470 -0.571 8.223 0.441 1.00 0.00 C ATOM 705 CD2 LEU A 470 1.223 6.758 -0.279 1.00 0.00 C ATOM 0 H LEU A 470 -3.130 8.712 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 470 -0.714 8.305 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.562 6.454 -1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.224 6.183 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 470 0.548 8.530 -1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.144 8.741 1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -1.360 8.914 0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 470 -1.008 7.387 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.882 7.300 0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 470 0.756 5.929 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 470 1.804 6.371 -1.116 1.00 0.00 H new ATOM 717 N ARG A 471 -3.572 7.502 -4.043 1.00 0.00 N ATOM 718 CA ARG A 471 -4.559 6.774 -4.843 1.00 0.00 C ATOM 719 C ARG A 471 -4.157 6.605 -6.311 1.00 0.00 C ATOM 720 O ARG A 471 -5.000 6.289 -7.148 1.00 0.00 O ATOM 721 CB ARG A 471 -5.940 7.421 -4.692 1.00 0.00 C ATOM 722 CG ARG A 471 -5.941 8.930 -4.953 1.00 0.00 C ATOM 723 CD ARG A 471 -5.568 9.298 -6.390 1.00 0.00 C ATOM 724 NE ARG A 471 -5.744 10.735 -6.626 1.00 0.00 N ATOM 725 CZ ARG A 471 -4.769 11.646 -6.576 1.00 0.00 C ATOM 726 NH1 ARG A 471 -3.513 11.297 -6.304 1.00 0.00 N ATOM 727 NH2 ARG A 471 -5.050 12.927 -6.801 1.00 0.00 N ATOM 0 H ARG A 471 -3.879 8.436 -3.772 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.603 5.759 -4.449 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -6.634 6.941 -5.381 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.311 7.235 -3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -6.930 9.329 -4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -5.241 9.410 -4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -4.533 9.018 -6.584 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -6.187 8.733 -7.087 1.00 0.00 H new ATOM 0 HE ARG A 471 -6.684 11.064 -6.845 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -3.282 10.319 -6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -2.782 12.008 -6.270 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -6.007 13.210 -7.011 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -4.308 13.626 -6.764 1.00 0.00 H new ATOM 741 N HIS A 472 -2.879 6.818 -6.627 1.00 0.00 N ATOM 742 CA HIS A 472 -2.368 6.811 -7.991 1.00 0.00 C ATOM 743 C HIS A 472 -1.222 5.812 -8.171 1.00 0.00 C ATOM 744 O HIS A 472 -0.631 5.749 -9.246 1.00 0.00 O ATOM 745 CB HIS A 472 -1.929 8.230 -8.342 1.00 0.00 C ATOM 746 CG HIS A 472 -0.943 8.788 -7.348 1.00 0.00 C ATOM 747 ND1 HIS A 472 -1.261 9.256 -6.071 1.00 0.00 N ATOM 748 CD2 HIS A 472 0.399 8.908 -7.549 1.00 0.00 C ATOM 749 CE1 HIS A 472 -0.096 9.649 -5.534 1.00 0.00 C ATOM 750 NE2 HIS A 472 0.916 9.463 -6.401 1.00 0.00 N ATOM 0 H HIS A 472 -2.160 7.003 -5.927 1.00 0.00 H new ATOM 0 HA HIS A 472 -3.157 6.486 -8.669 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -1.481 8.234 -9.336 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -2.804 8.878 -8.385 1.00 0.00 H new ATOM 0 HD2 HIS A 472 0.948 8.624 -8.434 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.014 10.059 -4.541 1.00 0.00 H new ATOM 0 HE2 HIS A 472 1.896 9.693 -6.236 1.00 0.00 H new ATOM 758 N HIS A 473 -0.905 5.035 -7.131 1.00 0.00 N ATOM 759 CA HIS A 473 0.162 4.045 -7.183 1.00 0.00 C ATOM 760 C HIS A 473 -0.317 2.746 -7.828 1.00 0.00 C ATOM 761 O HIS A 473 -1.514 2.522 -7.999 1.00 0.00 O ATOM 762 CB HIS A 473 0.686 3.783 -5.769 1.00 0.00 C ATOM 763 CG HIS A 473 1.330 4.986 -5.131 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.839 5.030 -3.826 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.511 6.198 -5.727 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.291 6.286 -3.674 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.116 7.001 -4.792 1.00 0.00 N ATOM 0 H HIS A 473 -1.384 5.079 -6.232 1.00 0.00 H new ATOM 0 HA HIS A 473 0.970 4.438 -7.800 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.140 3.448 -5.141 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.411 2.969 -5.804 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.861 4.274 -3.142 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.234 6.472 -6.734 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.737 6.669 -2.768 1.00 0.00 H new ATOM 775 N SER A 474 0.642 1.888 -8.182 1.00 0.00 N ATOM 776 CA SER A 474 0.392 0.577 -8.763 1.00 0.00 C ATOM 777 C SER A 474 1.377 -0.431 -8.174 1.00 0.00 C ATOM 778 O SER A 474 2.481 -0.051 -7.777 1.00 0.00 O ATOM 779 CB SER A 474 0.518 0.649 -10.287 1.00 0.00 C ATOM 780 OG SER A 474 1.808 1.096 -10.652 1.00 0.00 O ATOM 0 H SER A 474 1.634 2.095 -8.068 1.00 0.00 H new ATOM 0 HA SER A 474 -0.621 0.253 -8.525 1.00 0.00 H new ATOM 0 HB2 SER A 474 0.330 -0.333 -10.721 1.00 0.00 H new ATOM 0 HB3 SER A 474 -0.236 1.325 -10.689 1.00 0.00 H new ATOM 0 HG SER A 474 1.876 1.136 -11.629 1.00 0.00 H new ATOM 786 N PRO A 475 1.002 -1.714 -8.110 1.00 0.00 N ATOM 787 CA PRO A 475 1.813 -2.753 -7.507 1.00 0.00 C ATOM 788 C PRO A 475 3.115 -2.958 -8.285 1.00 0.00 C ATOM 789 O PRO A 475 3.158 -2.781 -9.501 1.00 0.00 O ATOM 790 CB PRO A 475 0.936 -4.005 -7.501 1.00 0.00 C ATOM 791 CG PRO A 475 -0.027 -3.766 -8.663 1.00 0.00 C ATOM 792 CD PRO A 475 -0.244 -2.255 -8.615 1.00 0.00 C ATOM 0 HA PRO A 475 2.124 -2.493 -6.495 1.00 0.00 H new ATOM 0 HB2 PRO A 475 1.526 -4.910 -7.647 1.00 0.00 H new ATOM 0 HB3 PRO A 475 0.405 -4.120 -6.556 1.00 0.00 H new ATOM 0 HG2 PRO A 475 0.400 -4.084 -9.614 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -0.961 -4.313 -8.534 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.475 -1.858 -9.603 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -1.079 -1.997 -7.964 1.00 0.00 H new ATOM 800 N LEU A 476 4.172 -3.334 -7.561 1.00 0.00 N ATOM 801 CA LEU A 476 5.505 -3.537 -8.112 1.00 0.00 C ATOM 802 C LEU A 476 6.189 -4.682 -7.363 1.00 0.00 C ATOM 803 O LEU A 476 5.857 -4.949 -6.208 1.00 0.00 O ATOM 804 CB LEU A 476 6.286 -2.227 -7.964 1.00 0.00 C ATOM 805 CG LEU A 476 7.684 -2.269 -8.587 1.00 0.00 C ATOM 806 CD1 LEU A 476 7.610 -2.481 -10.099 1.00 0.00 C ATOM 807 CD2 LEU A 476 8.383 -0.938 -8.317 1.00 0.00 C ATOM 0 H LEU A 476 4.120 -3.508 -6.557 1.00 0.00 H new ATOM 0 HA LEU A 476 5.459 -3.806 -9.167 1.00 0.00 H new ATOM 0 HB2 LEU A 476 5.716 -1.421 -8.426 1.00 0.00 H new ATOM 0 HB3 LEU A 476 6.377 -1.987 -6.905 1.00 0.00 H new ATOM 0 HG LEU A 476 8.234 -3.099 -8.144 1.00 0.00 H new ATOM 0 HD11 LEU A 476 8.618 -2.506 -10.513 1.00 0.00 H new ATOM 0 HD12 LEU A 476 7.107 -3.425 -10.310 1.00 0.00 H new ATOM 0 HD13 LEU A 476 7.052 -1.663 -10.554 1.00 0.00 H new ATOM 0 HD21 LEU A 476 9.381 -0.955 -8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 476 7.805 -0.127 -8.761 1.00 0.00 H new ATOM 0 HD23 LEU A 476 8.463 -0.781 -7.241 1.00 0.00 H new