USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 153 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 41 MET CE :methyl -160:sc= -4.53! (180deg=-5.89!) USER MOD Set 2.1: A 21 CYS SG : rot 28:sc= -1.08 USER MOD Set 2.2: A 24 CYS SG : rot -117:sc= -2.07! USER MOD Set 2.3: A 42 CYS SG : rot -36:sc= 1.55 USER MOD Set 2.4: A 45 CYS SG : rot 68:sc= 0.175 USER MOD Single : A 18 SER OG : rot 33:sc= 0.033 USER MOD Single : A 19 GLN : amide:sc= -0.429 K(o=-0.43,f=-3.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -11.775 4.684 -4.928 1.00 0.00 N ATOM 250 CA SER A 18 -10.896 3.522 -5.001 1.00 0.00 C ATOM 251 C SER A 18 -10.297 3.381 -6.397 1.00 0.00 C ATOM 252 O SER A 18 -11.021 3.331 -7.391 1.00 0.00 O ATOM 253 CB SER A 18 -11.663 2.251 -4.631 1.00 0.00 C ATOM 254 OG SER A 18 -12.327 2.400 -3.388 1.00 0.00 O ATOM 0 HA SER A 18 -10.083 3.667 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.390 2.021 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.974 1.408 -4.580 1.00 0.00 H new ATOM 0 HG SER A 18 -12.612 3.331 -3.279 1.00 0.00 H new ATOM 260 N GLN A 19 -8.971 3.317 -6.462 1.00 0.00 N ATOM 261 CA GLN A 19 -8.275 3.182 -7.736 1.00 0.00 C ATOM 262 C GLN A 19 -7.364 1.959 -7.731 1.00 0.00 C ATOM 263 O GLN A 19 -6.800 1.595 -6.699 1.00 0.00 O ATOM 264 CB GLN A 19 -7.457 4.441 -8.030 1.00 0.00 C ATOM 265 CG GLN A 19 -6.833 4.451 -9.416 1.00 0.00 C ATOM 266 CD GLN A 19 -7.844 4.736 -10.509 1.00 0.00 C ATOM 267 OE1 GLN A 19 -8.840 4.026 -10.649 1.00 0.00 O ATOM 268 NE2 GLN A 19 -7.593 5.780 -11.290 1.00 0.00 N ATOM 0 H GLN A 19 -8.358 3.356 -5.648 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.023 3.052 -8.518 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.100 5.315 -7.924 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.667 4.534 -7.284 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.045 5.203 -9.450 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.361 3.487 -9.605 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.755 6.341 -11.138 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.238 6.021 -12.042 1.00 0.00 H new ATOM 277 N LYS A 20 -7.223 1.328 -8.892 1.00 0.00 N ATOM 278 CA LYS A 20 -6.380 0.145 -9.023 1.00 0.00 C ATOM 279 C LYS A 20 -4.964 0.531 -9.437 1.00 0.00 C ATOM 280 O LYS A 20 -4.708 0.837 -10.602 1.00 0.00 O ATOM 281 CB LYS A 20 -6.978 -0.821 -10.048 1.00 0.00 C ATOM 282 CG LYS A 20 -6.346 -2.202 -10.022 1.00 0.00 C ATOM 283 CD LYS A 20 -6.660 -2.983 -11.287 1.00 0.00 C ATOM 284 CE LYS A 20 -6.687 -4.481 -11.026 1.00 0.00 C ATOM 285 NZ LYS A 20 -8.040 -4.948 -10.616 1.00 0.00 N ATOM 0 H LYS A 20 -7.682 1.616 -9.756 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.334 -0.349 -8.052 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.048 -0.917 -9.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.863 -0.397 -11.045 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.266 -2.107 -9.911 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.708 -2.753 -9.154 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.624 -2.664 -11.682 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.913 -2.759 -12.049 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.377 -5.012 -11.926 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.966 -4.727 -10.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.017 -5.974 -10.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.326 -4.460 -9.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.724 -4.737 -11.371 1.00 0.00 H new ATOM 299 N CYS A 21 -4.045 0.511 -8.477 1.00 0.00 N ATOM 300 CA CYS A 21 -2.654 0.858 -8.742 1.00 0.00 C ATOM 301 C CYS A 21 -2.164 0.195 -10.026 1.00 0.00 C ATOM 302 O CYS A 21 -2.707 -0.820 -10.460 1.00 0.00 O ATOM 303 CB CYS A 21 -1.769 0.435 -7.567 1.00 0.00 C ATOM 304 SG CYS A 21 0.003 0.778 -7.811 1.00 0.00 S ATOM 0 H CYS A 21 -4.239 0.258 -7.508 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.592 1.939 -8.865 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.107 0.949 -6.667 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.901 -0.633 -7.392 1.00 0.00 H new ATOM 0 HG CYS A 21 0.142 1.802 -8.600 1.00 0.00 H new ATOM 309 N SER A 22 -1.132 0.778 -10.629 1.00 0.00 N ATOM 310 CA SER A 22 -0.570 0.248 -11.866 1.00 0.00 C ATOM 311 C SER A 22 0.750 -0.469 -11.599 1.00 0.00 C ATOM 312 O SER A 22 1.095 -1.435 -12.280 1.00 0.00 O ATOM 313 CB SER A 22 -0.357 1.374 -12.879 1.00 0.00 C ATOM 314 OG SER A 22 0.223 0.882 -14.074 1.00 0.00 O ATOM 0 H SER A 22 -0.668 1.617 -10.281 1.00 0.00 H new ATOM 0 HA SER A 22 -1.277 -0.471 -12.278 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.311 1.851 -13.104 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.288 2.139 -12.447 1.00 0.00 H new ATOM 0 HG SER A 22 0.347 1.621 -14.706 1.00 0.00 H new ATOM 320 N LYS A 23 1.485 0.011 -10.602 1.00 0.00 N ATOM 321 CA LYS A 23 2.767 -0.582 -10.241 1.00 0.00 C ATOM 322 C LYS A 23 2.590 -2.029 -9.792 1.00 0.00 C ATOM 323 O LYS A 23 3.142 -2.949 -10.397 1.00 0.00 O ATOM 324 CB LYS A 23 3.434 0.230 -9.129 1.00 0.00 C ATOM 325 CG LYS A 23 4.715 -0.394 -8.604 1.00 0.00 C ATOM 326 CD LYS A 23 5.931 0.102 -9.369 1.00 0.00 C ATOM 327 CE LYS A 23 7.223 -0.428 -8.765 1.00 0.00 C ATOM 328 NZ LYS A 23 7.764 0.487 -7.722 1.00 0.00 N ATOM 0 H LYS A 23 1.214 0.810 -10.029 1.00 0.00 H new ATOM 0 HA LYS A 23 3.406 -0.569 -11.124 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.654 1.230 -9.503 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.731 0.346 -8.304 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.829 -0.158 -7.546 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.652 -1.479 -8.684 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.860 -0.211 -10.411 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.946 1.192 -9.364 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.044 -1.411 -8.328 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.965 -0.560 -9.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.644 0.091 -7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.959 1.417 -8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.067 0.593 -6.958 1.00 0.00 H new ATOM 342 N CYS A 24 1.817 -2.224 -8.730 1.00 0.00 N ATOM 343 CA CYS A 24 1.565 -3.559 -8.200 1.00 0.00 C ATOM 344 C CYS A 24 0.213 -4.085 -8.671 1.00 0.00 C ATOM 345 O CYS A 24 0.099 -5.226 -9.115 1.00 0.00 O ATOM 346 CB CYS A 24 1.614 -3.541 -6.671 1.00 0.00 C ATOM 347 SG CYS A 24 0.220 -2.664 -5.893 1.00 0.00 S ATOM 0 H CYS A 24 1.353 -1.473 -8.218 1.00 0.00 H new ATOM 0 HA CYS A 24 2.343 -4.224 -8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.632 -4.568 -6.307 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.546 -3.074 -6.353 1.00 0.00 H new ATOM 0 HG CYS A 24 0.668 -1.641 -5.228 1.00 0.00 H new ATOM 352 N GLY A 25 -0.812 -3.243 -8.569 1.00 0.00 N ATOM 353 CA GLY A 25 -2.143 -3.641 -8.988 1.00 0.00 C ATOM 354 C GLY A 25 -3.075 -3.872 -7.815 1.00 0.00 C ATOM 355 O GLY A 25 -3.928 -4.759 -7.857 1.00 0.00 O ATOM 0 H GLY A 25 -0.744 -2.293 -8.204 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.562 -2.871 -9.635 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.076 -4.554 -9.580 1.00 0.00 H new ATOM 359 N ILE A 26 -2.912 -3.074 -6.766 1.00 0.00 N ATOM 360 CA ILE A 26 -3.745 -3.197 -5.576 1.00 0.00 C ATOM 361 C ILE A 26 -4.776 -2.075 -5.509 1.00 0.00 C ATOM 362 O ILE A 26 -4.606 -1.024 -6.128 1.00 0.00 O ATOM 363 CB ILE A 26 -2.898 -3.177 -4.291 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.726 -3.663 -3.100 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.360 -1.777 -4.032 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.951 -3.707 -1.802 1.00 0.00 C ATOM 0 H ILE A 26 -2.211 -2.335 -6.716 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.258 -4.156 -5.648 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.052 -3.852 -4.421 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.589 -3.008 -2.976 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.111 -4.659 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.763 -1.780 -3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.739 -1.465 -4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.192 -1.082 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.601 -4.061 -1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.103 -4.384 -1.907 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.589 -2.708 -1.560 1.00 0.00 H new ATOM 378 N ILE A 27 -5.845 -2.306 -4.754 1.00 0.00 N ATOM 379 CA ILE A 27 -6.902 -1.314 -4.603 1.00 0.00 C ATOM 380 C ILE A 27 -6.617 -0.380 -3.432 1.00 0.00 C ATOM 381 O ILE A 27 -6.405 -0.828 -2.305 1.00 0.00 O ATOM 382 CB ILE A 27 -8.274 -1.981 -4.392 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.579 -2.945 -5.541 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.364 -0.925 -4.276 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.866 -2.249 -6.853 1.00 0.00 C ATOM 0 H ILE A 27 -6.002 -3.171 -4.237 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.927 -0.736 -5.527 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.246 -2.550 -3.463 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.732 -3.619 -5.674 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.437 -3.561 -5.270 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.328 -1.412 -4.127 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.151 -0.274 -3.428 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.394 -0.332 -5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.073 -2.993 -7.622 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.731 -1.596 -6.737 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.000 -1.655 -7.147 1.00 0.00 H new ATOM 397 N PHE A 28 -6.616 0.920 -3.705 1.00 0.00 N ATOM 398 CA PHE A 28 -6.359 1.918 -2.673 1.00 0.00 C ATOM 399 C PHE A 28 -7.217 3.161 -2.893 1.00 0.00 C ATOM 400 O PHE A 28 -7.740 3.382 -3.985 1.00 0.00 O ATOM 401 CB PHE A 28 -4.878 2.302 -2.664 1.00 0.00 C ATOM 402 CG PHE A 28 -4.475 3.165 -3.825 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.085 2.596 -5.026 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.485 4.547 -3.715 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.714 3.387 -6.097 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.115 5.343 -4.782 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.728 4.763 -5.974 1.00 0.00 C ATOM 0 H PHE A 28 -6.790 1.308 -4.632 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.621 1.483 -1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.653 2.827 -1.736 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.275 1.394 -2.670 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.071 1.521 -5.127 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.785 5.006 -2.785 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.414 2.930 -7.028 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.128 6.418 -4.684 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.437 5.384 -6.808 1.00 0.00 H new ATOM 417 N ILE A 29 -7.356 3.968 -1.847 1.00 0.00 N ATOM 418 CA ILE A 29 -8.149 5.189 -1.925 1.00 0.00 C ATOM 419 C ILE A 29 -7.275 6.392 -2.259 1.00 0.00 C ATOM 420 O ILE A 29 -6.604 6.946 -1.389 1.00 0.00 O ATOM 421 CB ILE A 29 -8.895 5.461 -0.605 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.824 4.293 -0.268 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.681 6.760 -0.698 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.865 4.023 -1.331 1.00 0.00 C ATOM 0 H ILE A 29 -6.930 3.799 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.878 5.041 -2.721 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.161 5.560 0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.225 3.394 -0.121 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.326 4.500 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.202 6.938 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.997 7.586 -0.896 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.407 6.689 -1.508 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.488 3.182 -1.025 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.488 4.907 -1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.370 3.784 -2.272 1.00 0.00 H new ATOM 623 N PRO A 40 -1.320 6.041 -11.022 1.00 0.00 N ATOM 624 CA PRO A 40 -1.998 5.353 -9.919 1.00 0.00 C ATOM 625 C PRO A 40 -1.041 4.497 -9.096 1.00 0.00 C ATOM 626 O PRO A 40 -0.739 3.361 -9.461 1.00 0.00 O ATOM 627 CB PRO A 40 -3.027 4.471 -10.630 1.00 0.00 C ATOM 628 CG PRO A 40 -2.459 4.245 -11.989 1.00 0.00 C ATOM 629 CD PRO A 40 -1.706 5.499 -12.336 1.00 0.00 C ATOM 0 HA PRO A 40 -2.436 6.054 -9.209 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.174 3.529 -10.101 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.999 4.962 -10.684 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.798 3.378 -11.997 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.249 4.050 -12.715 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.834 5.286 -12.954 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.328 6.200 -12.893 1.00 0.00 H new ATOM 637 N MET A 41 -0.569 5.049 -7.983 1.00 0.00 N ATOM 638 CA MET A 41 0.352 4.335 -7.107 1.00 0.00 C ATOM 639 C MET A 41 -0.220 4.215 -5.698 1.00 0.00 C ATOM 640 O MET A 41 -0.537 5.218 -5.058 1.00 0.00 O ATOM 641 CB MET A 41 1.704 5.049 -7.062 1.00 0.00 C ATOM 642 CG MET A 41 2.674 4.584 -8.136 1.00 0.00 C ATOM 643 SD MET A 41 4.398 4.777 -7.647 1.00 0.00 S ATOM 644 CE MET A 41 5.065 3.183 -8.120 1.00 0.00 C ATOM 0 H MET A 41 -0.809 5.988 -7.667 1.00 0.00 H new ATOM 0 HA MET A 41 0.492 3.332 -7.510 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.543 6.122 -7.170 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.156 4.891 -6.083 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.481 3.536 -8.365 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.495 5.149 -9.051 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.995 3.004 -7.581 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.347 2.401 -7.874 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.259 3.174 -9.193 1.00 0.00 H new ATOM 654 N CYS A 42 -0.351 2.981 -5.221 1.00 0.00 N ATOM 655 CA CYS A 42 -0.886 2.730 -3.888 1.00 0.00 C ATOM 656 C CYS A 42 0.018 3.331 -2.816 1.00 0.00 C ATOM 657 O CYS A 42 1.213 3.527 -3.037 1.00 0.00 O ATOM 658 CB CYS A 42 -1.042 1.226 -3.654 1.00 0.00 C ATOM 659 SG CYS A 42 0.498 0.277 -3.867 1.00 0.00 S ATOM 0 H CYS A 42 -0.094 2.140 -5.738 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.864 3.206 -3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.420 1.063 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.793 0.838 -4.342 1.00 0.00 H new ATOM 0 HG CYS A 42 1.194 0.792 -4.837 1.00 0.00 H new ATOM 664 N GLU A 43 -0.561 3.622 -1.656 1.00 0.00 N ATOM 665 CA GLU A 43 0.192 4.202 -0.550 1.00 0.00 C ATOM 666 C GLU A 43 1.460 3.398 -0.276 1.00 0.00 C ATOM 667 O GLU A 43 2.394 3.888 0.360 1.00 0.00 O ATOM 668 CB GLU A 43 -0.672 4.259 0.711 1.00 0.00 C ATOM 669 CG GLU A 43 -1.183 2.900 1.160 1.00 0.00 C ATOM 670 CD GLU A 43 -2.162 2.998 2.314 1.00 0.00 C ATOM 671 OE1 GLU A 43 -1.879 3.748 3.272 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.212 2.324 2.259 1.00 0.00 O ATOM 0 H GLU A 43 -1.549 3.466 -1.457 1.00 0.00 H new ATOM 0 HA GLU A 43 0.478 5.216 -0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.092 4.705 1.519 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.523 4.916 0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.666 2.402 0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.338 2.278 1.457 1.00 0.00 H new ATOM 679 N LYS A 44 1.485 2.161 -0.758 1.00 0.00 N ATOM 680 CA LYS A 44 2.637 1.287 -0.567 1.00 0.00 C ATOM 681 C LYS A 44 3.712 1.568 -1.612 1.00 0.00 C ATOM 682 O LYS A 44 4.903 1.592 -1.301 1.00 0.00 O ATOM 683 CB LYS A 44 2.208 -0.180 -0.642 1.00 0.00 C ATOM 684 CG LYS A 44 3.373 -1.155 -0.638 1.00 0.00 C ATOM 685 CD LYS A 44 3.888 -1.403 0.771 1.00 0.00 C ATOM 686 CE LYS A 44 5.361 -1.781 0.767 1.00 0.00 C ATOM 687 NZ LYS A 44 5.991 -1.568 2.099 1.00 0.00 N ATOM 0 H LYS A 44 0.720 1.740 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 44 3.054 1.487 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.556 -0.403 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.621 -0.332 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.060 -2.099 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.179 -0.762 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.743 -0.508 1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.308 -2.200 1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.467 -2.827 0.478 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.886 -1.188 0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.995 -1.837 2.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 5.913 -0.565 2.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.506 -2.153 2.810 1.00 0.00 H new ATOM 701 N CYS A 45 3.285 1.781 -2.852 1.00 0.00 N ATOM 702 CA CYS A 45 4.210 2.061 -3.943 1.00 0.00 C ATOM 703 C CYS A 45 4.668 3.516 -3.907 1.00 0.00 C ATOM 704 O CYS A 45 5.866 3.801 -3.908 1.00 0.00 O ATOM 705 CB CYS A 45 3.552 1.755 -5.289 1.00 0.00 C ATOM 706 SG CYS A 45 3.196 -0.011 -5.559 1.00 0.00 S ATOM 0 H CYS A 45 2.303 1.765 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 45 5.083 1.420 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.621 2.318 -5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.203 2.110 -6.088 1.00 0.00 H new ATOM 0 HG CYS A 45 2.258 -0.394 -4.745 1.00 0.00 H new ATOM 711 N ARG A 46 3.706 4.433 -3.876 1.00 0.00 N ATOM 712 CA ARG A 46 4.010 5.858 -3.841 1.00 0.00 C ATOM 713 C ARG A 46 5.099 6.157 -2.814 1.00 0.00 C ATOM 714 O ARG A 46 5.889 7.086 -2.983 1.00 0.00 O ATOM 715 CB ARG A 46 2.751 6.662 -3.513 1.00 0.00 C ATOM 716 CG ARG A 46 2.408 6.680 -2.033 1.00 0.00 C ATOM 717 CD ARG A 46 1.185 7.541 -1.755 1.00 0.00 C ATOM 718 NE ARG A 46 0.813 7.523 -0.343 1.00 0.00 N ATOM 719 CZ ARG A 46 -0.179 8.246 0.165 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.895 9.039 -0.620 1.00 0.00 N ATOM 721 NH2 ARG A 46 -0.457 8.176 1.461 1.00 0.00 N ATOM 0 H ARG A 46 2.710 4.214 -3.874 1.00 0.00 H new ATOM 0 HA ARG A 46 4.373 6.150 -4.826 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.885 7.687 -3.859 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.910 6.246 -4.067 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.224 5.662 -1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.258 7.059 -1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.386 8.567 -2.064 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.347 7.186 -2.355 1.00 0.00 H new ATOM 0 HE ARG A 46 1.344 6.922 0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.685 9.095 -1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.656 9.593 -0.227 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.091 7.567 2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.219 8.732 1.850 1.00 0.00 H new