USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=8 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 21 CYS SG : rot 169:sc= -0.268 USER MOD Set 1.2: A 24 CYS SG : rot -44:sc= -0.465 USER MOD Set 1.3: A 42 CYS SG : rot -136:sc= 0.0965 USER MOD Set 1.4: A 45 CYS SG : rot 83:sc= -1.16 USER MOD Single : A 18 SER OG : rot 37:sc= 0.608 USER MOD Single : A 19 GLN : amide:sc= -2.26! X(o=-2.3!,f=-2.2) 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -156:sc= -2.16 (180deg=-4.1!) USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0383) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.127 4.360 -5.124 1.00 0.00 N ATOM 250 CA SER A 18 -11.336 3.136 -5.172 1.00 0.00 C ATOM 251 C SER A 18 -10.652 2.983 -6.527 1.00 0.00 C ATOM 252 O SER A 18 -11.315 2.844 -7.555 1.00 0.00 O ATOM 253 CB SER A 18 -12.222 1.920 -4.894 1.00 0.00 C ATOM 254 OG SER A 18 -13.252 1.808 -5.860 1.00 0.00 O ATOM 0 HA SER A 18 -10.567 3.200 -4.402 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.615 1.015 -4.899 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.660 2.005 -3.899 1.00 0.00 H new ATOM 0 HG SER A 18 -12.908 2.077 -6.737 1.00 0.00 H new ATOM 260 N GLN A 19 -9.323 3.009 -6.519 1.00 0.00 N ATOM 261 CA GLN A 19 -8.550 2.874 -7.748 1.00 0.00 C ATOM 262 C GLN A 19 -7.600 1.683 -7.665 1.00 0.00 C ATOM 263 O GLN A 19 -7.223 1.251 -6.575 1.00 0.00 O ATOM 264 CB GLN A 19 -7.759 4.154 -8.021 1.00 0.00 C ATOM 265 CG GLN A 19 -7.159 4.212 -9.417 1.00 0.00 C ATOM 266 CD GLN A 19 -6.736 5.614 -9.812 1.00 0.00 C ATOM 267 OE1 GLN A 19 -6.556 6.484 -8.959 1.00 0.00 O ATOM 268 NE2 GLN A 19 -6.575 5.840 -11.110 1.00 0.00 N ATOM 0 H GLN A 19 -8.760 3.122 -5.676 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.247 2.704 -8.569 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.415 5.013 -7.880 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.958 4.240 -7.286 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.295 3.549 -9.465 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.887 3.840 -10.137 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.735 5.090 -11.782 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.291 6.764 -11.435 1.00 0.00 H new ATOM 277 N LYS A 20 -7.218 1.156 -8.823 1.00 0.00 N ATOM 278 CA LYS A 20 -6.312 0.015 -8.883 1.00 0.00 C ATOM 279 C LYS A 20 -4.926 0.445 -9.354 1.00 0.00 C ATOM 280 O LYS A 20 -4.742 0.820 -10.513 1.00 0.00 O ATOM 281 CB LYS A 20 -6.870 -1.058 -9.820 1.00 0.00 C ATOM 282 CG LYS A 20 -6.193 -2.409 -9.669 1.00 0.00 C ATOM 283 CD LYS A 20 -7.037 -3.525 -10.262 1.00 0.00 C ATOM 284 CE LYS A 20 -6.219 -4.789 -10.476 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.909 -5.749 -11.382 1.00 0.00 N ATOM 0 H LYS A 20 -7.522 1.501 -9.733 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.223 -0.399 -7.879 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.938 -1.173 -9.632 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.762 -0.720 -10.851 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.220 -2.387 -10.161 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.012 -2.610 -8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.875 -3.741 -9.599 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.459 -3.198 -11.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.248 -4.527 -10.896 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.031 -5.267 -9.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.320 -6.597 -11.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.824 -6.019 -10.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.065 -5.302 -12.308 1.00 0.00 H new ATOM 299 N CYS A 21 -3.954 0.388 -8.450 1.00 0.00 N ATOM 300 CA CYS A 21 -2.585 0.770 -8.773 1.00 0.00 C ATOM 301 C CYS A 21 -2.154 0.172 -10.108 1.00 0.00 C ATOM 302 O CYS A 21 -2.728 -0.813 -10.573 1.00 0.00 O ATOM 303 CB CYS A 21 -1.632 0.316 -7.666 1.00 0.00 C ATOM 304 SG CYS A 21 0.055 0.989 -7.814 1.00 0.00 S ATOM 0 H CYS A 21 -4.089 0.081 -7.487 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.547 1.856 -8.853 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.046 0.611 -6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.579 -0.773 -7.671 1.00 0.00 H new ATOM 0 HG CYS A 21 0.717 0.746 -6.722 1.00 0.00 H new ATOM 309 N SER A 22 -1.138 0.773 -10.720 1.00 0.00 N ATOM 310 CA SER A 22 -0.632 0.302 -12.004 1.00 0.00 C ATOM 311 C SER A 22 0.710 -0.403 -11.833 1.00 0.00 C ATOM 312 O SER A 22 1.130 -1.182 -12.689 1.00 0.00 O ATOM 313 CB SER A 22 -0.485 1.472 -12.979 1.00 0.00 C ATOM 314 OG SER A 22 0.264 2.527 -12.401 1.00 0.00 O ATOM 0 H SER A 22 -0.649 1.587 -10.347 1.00 0.00 H new ATOM 0 HA SER A 22 -1.349 -0.412 -12.409 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.006 1.130 -13.890 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.471 1.837 -13.266 1.00 0.00 H new ATOM 0 HG SER A 22 0.345 3.262 -13.045 1.00 0.00 H new ATOM 320 N LYS A 23 1.380 -0.124 -10.720 1.00 0.00 N ATOM 321 CA LYS A 23 2.674 -0.731 -10.432 1.00 0.00 C ATOM 322 C LYS A 23 2.502 -2.130 -9.850 1.00 0.00 C ATOM 323 O LYS A 23 2.889 -3.123 -10.467 1.00 0.00 O ATOM 324 CB LYS A 23 3.467 0.144 -9.459 1.00 0.00 C ATOM 325 CG LYS A 23 4.745 -0.506 -8.958 1.00 0.00 C ATOM 326 CD LYS A 23 5.772 0.533 -8.540 1.00 0.00 C ATOM 327 CE LYS A 23 7.086 -0.115 -8.132 1.00 0.00 C ATOM 328 NZ LYS A 23 8.153 0.896 -7.894 1.00 0.00 N ATOM 0 H LYS A 23 1.048 0.520 -10.002 1.00 0.00 H new ATOM 0 HA LYS A 23 3.225 -0.812 -11.369 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.716 1.085 -9.950 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.835 0.388 -8.605 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.517 -1.154 -8.112 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.164 -1.138 -9.741 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.947 1.225 -9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.381 1.119 -7.709 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.935 -0.703 -7.227 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.408 -0.806 -8.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.032 0.414 -7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.315 1.441 -8.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.857 1.540 -7.133 1.00 0.00 H new ATOM 342 N CYS A 24 1.918 -2.202 -8.658 1.00 0.00 N ATOM 343 CA CYS A 24 1.693 -3.479 -7.992 1.00 0.00 C ATOM 344 C CYS A 24 0.347 -4.074 -8.397 1.00 0.00 C ATOM 345 O CYS A 24 0.254 -5.255 -8.730 1.00 0.00 O ATOM 346 CB CYS A 24 1.749 -3.303 -6.474 1.00 0.00 C ATOM 347 SG CYS A 24 0.430 -2.243 -5.799 1.00 0.00 S ATOM 0 H CYS A 24 1.592 -1.390 -8.134 1.00 0.00 H new ATOM 0 HA CYS A 24 2.482 -4.165 -8.301 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.689 -4.284 -6.003 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.716 -2.878 -6.204 1.00 0.00 H new ATOM 0 HG CYS A 24 0.295 -1.189 -6.548 1.00 0.00 H new ATOM 352 N GLY A 25 -0.693 -3.247 -8.367 1.00 0.00 N ATOM 353 CA GLY A 25 -2.019 -3.709 -8.733 1.00 0.00 C ATOM 354 C GLY A 25 -2.897 -3.968 -7.524 1.00 0.00 C ATOM 355 O GLY A 25 -3.455 -5.055 -7.376 1.00 0.00 O ATOM 0 H GLY A 25 -0.641 -2.265 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.496 -2.966 -9.372 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.933 -4.624 -9.318 1.00 0.00 H new ATOM 359 N ILE A 26 -3.018 -2.968 -6.658 1.00 0.00 N ATOM 360 CA ILE A 26 -3.833 -3.093 -5.456 1.00 0.00 C ATOM 361 C ILE A 26 -4.916 -2.020 -5.411 1.00 0.00 C ATOM 362 O ILE A 26 -4.804 -0.984 -6.067 1.00 0.00 O ATOM 363 CB ILE A 26 -2.975 -2.995 -4.181 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.785 -3.438 -2.960 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.462 -1.575 -3.996 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.998 -3.403 -1.669 1.00 0.00 C ATOM 0 H ILE A 26 -2.562 -2.062 -6.766 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.301 -4.076 -5.494 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.117 -3.660 -4.286 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.659 -2.795 -2.861 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.152 -4.451 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.857 -1.522 -3.091 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.854 -1.293 -4.856 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.307 -0.891 -3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.634 -3.729 -0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.138 -4.068 -1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.654 -2.386 -1.480 1.00 0.00 H new ATOM 378 N ILE A 27 -5.961 -2.275 -4.632 1.00 0.00 N ATOM 379 CA ILE A 27 -7.062 -1.329 -4.500 1.00 0.00 C ATOM 380 C ILE A 27 -6.782 -0.309 -3.401 1.00 0.00 C ATOM 381 O ILE A 27 -6.503 -0.673 -2.258 1.00 0.00 O ATOM 382 CB ILE A 27 -8.389 -2.048 -4.191 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.706 -3.070 -5.285 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.520 -1.039 -4.056 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.896 -2.452 -6.652 1.00 0.00 C ATOM 0 H ILE A 27 -6.069 -3.128 -4.083 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.151 -0.814 -5.457 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.287 -2.577 -3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.898 -3.800 -5.334 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.610 -3.614 -5.012 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.451 -1.563 -3.838 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.295 -0.346 -3.245 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.626 -0.484 -4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.118 -3.235 -7.378 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.723 -1.743 -6.619 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.984 -1.932 -6.946 1.00 0.00 H new ATOM 397 N PHE A 28 -6.861 0.970 -3.753 1.00 0.00 N ATOM 398 CA PHE A 28 -6.616 2.043 -2.796 1.00 0.00 C ATOM 399 C PHE A 28 -7.482 3.259 -3.111 1.00 0.00 C ATOM 400 O PHE A 28 -7.774 3.543 -4.273 1.00 0.00 O ATOM 401 CB PHE A 28 -5.138 2.438 -2.808 1.00 0.00 C ATOM 402 CG PHE A 28 -4.715 3.139 -4.067 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.865 4.511 -4.195 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.167 2.427 -5.122 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.477 5.158 -5.353 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.777 3.070 -6.282 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.931 4.437 -6.397 1.00 0.00 C ATOM 0 H PHE A 28 -7.093 1.289 -4.694 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.879 1.679 -1.803 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.937 3.087 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.530 1.543 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.289 5.080 -3.381 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.043 1.357 -5.037 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.601 6.227 -5.442 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.352 2.503 -7.097 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.625 4.942 -7.301 1.00 0.00 H new ATOM 417 N ILE A 29 -7.890 3.973 -2.067 1.00 0.00 N ATOM 418 CA ILE A 29 -8.722 5.159 -2.231 1.00 0.00 C ATOM 419 C ILE A 29 -7.897 6.345 -2.718 1.00 0.00 C ATOM 420 O ILE A 29 -6.816 6.619 -2.197 1.00 0.00 O ATOM 421 CB ILE A 29 -9.423 5.541 -0.914 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.474 4.491 -0.547 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.060 6.917 -1.034 1.00 0.00 C ATOM 424 CD1 ILE A 29 -9.882 3.156 -0.153 1.00 0.00 C ATOM 0 H ILE A 29 -7.658 3.751 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.478 4.914 -2.977 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.678 5.575 -0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.080 4.868 0.277 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.143 4.347 -1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.552 7.173 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.290 7.656 -1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.795 6.909 -1.838 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.684 2.461 0.094 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.299 2.757 -0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.235 3.287 0.715 1.00 0.00 H new ATOM 623 N PRO A 40 -1.589 6.522 -11.022 1.00 0.00 N ATOM 624 CA PRO A 40 -2.293 5.877 -9.910 1.00 0.00 C ATOM 625 C PRO A 40 -1.395 4.920 -9.133 1.00 0.00 C ATOM 626 O PRO A 40 -1.337 3.728 -9.431 1.00 0.00 O ATOM 627 CB PRO A 40 -3.421 5.108 -10.602 1.00 0.00 C ATOM 628 CG PRO A 40 -2.918 4.858 -11.982 1.00 0.00 C ATOM 629 CD PRO A 40 -2.063 6.045 -12.332 1.00 0.00 C ATOM 0 HA PRO A 40 -2.642 6.601 -9.174 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.639 4.174 -10.085 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.344 5.687 -10.616 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.341 3.935 -12.026 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.744 4.751 -12.685 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.234 5.765 -12.982 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.634 6.811 -12.856 1.00 0.00 H new ATOM 637 N MET A 41 -0.697 5.451 -8.134 1.00 0.00 N ATOM 638 CA MET A 41 0.197 4.643 -7.313 1.00 0.00 C ATOM 639 C MET A 41 -0.336 4.519 -5.889 1.00 0.00 C ATOM 640 O MET A 41 -0.774 5.503 -5.292 1.00 0.00 O ATOM 641 CB MET A 41 1.599 5.254 -7.294 1.00 0.00 C ATOM 642 CG MET A 41 2.345 5.106 -8.610 1.00 0.00 C ATOM 643 SD MET A 41 4.136 5.125 -8.400 1.00 0.00 S ATOM 644 CE MET A 41 4.521 3.391 -8.628 1.00 0.00 C ATOM 0 H MET A 41 -0.733 6.437 -7.874 1.00 0.00 H new ATOM 0 HA MET A 41 0.249 3.646 -7.751 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.522 6.313 -7.047 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.181 4.783 -6.501 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.049 4.172 -9.088 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.053 5.914 -9.281 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.462 3.159 -8.130 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.724 2.782 -8.201 1.00 0.00 H new ATOM 0 HE3 MET A 41 4.611 3.175 -9.693 1.00 0.00 H new ATOM 654 N CYS A 42 -0.296 3.305 -5.350 1.00 0.00 N ATOM 655 CA CYS A 42 -0.775 3.052 -3.997 1.00 0.00 C ATOM 656 C CYS A 42 0.271 3.460 -2.964 1.00 0.00 C ATOM 657 O CYS A 42 1.464 3.507 -3.261 1.00 0.00 O ATOM 658 CB CYS A 42 -1.127 1.573 -3.826 1.00 0.00 C ATOM 659 SG CYS A 42 0.312 0.457 -3.871 1.00 0.00 S ATOM 0 H CYS A 42 0.064 2.480 -5.831 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.671 3.652 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.646 1.441 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.823 1.283 -4.613 1.00 0.00 H new ATOM 0 HG CYS A 42 0.036 -0.577 -4.608 1.00 0.00 H new ATOM 664 N GLU A 43 -0.186 3.753 -1.751 1.00 0.00 N ATOM 665 CA GLU A 43 0.711 4.158 -0.674 1.00 0.00 C ATOM 666 C GLU A 43 1.948 3.264 -0.632 1.00 0.00 C ATOM 667 O GLU A 43 3.074 3.748 -0.513 1.00 0.00 O ATOM 668 CB GLU A 43 -0.015 4.105 0.672 1.00 0.00 C ATOM 669 CG GLU A 43 -0.523 2.720 1.036 1.00 0.00 C ATOM 670 CD GLU A 43 -1.467 2.739 2.222 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.649 3.096 2.033 1.00 0.00 O ATOM 672 OE2 GLU A 43 -1.025 2.396 3.338 1.00 0.00 O ATOM 0 H GLU A 43 -1.171 3.718 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 43 1.029 5.182 -0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.661 4.452 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.857 4.797 0.649 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.034 2.287 0.176 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.325 2.074 1.262 1.00 0.00 H new ATOM 679 N LYS A 44 1.730 1.957 -0.731 1.00 0.00 N ATOM 680 CA LYS A 44 2.825 0.995 -0.705 1.00 0.00 C ATOM 681 C LYS A 44 3.920 1.390 -1.691 1.00 0.00 C ATOM 682 O LYS A 44 5.086 1.522 -1.318 1.00 0.00 O ATOM 683 CB LYS A 44 2.307 -0.407 -1.037 1.00 0.00 C ATOM 684 CG LYS A 44 3.352 -1.496 -0.870 1.00 0.00 C ATOM 685 CD LYS A 44 2.715 -2.875 -0.806 1.00 0.00 C ATOM 686 CE LYS A 44 3.761 -3.976 -0.873 1.00 0.00 C ATOM 687 NZ LYS A 44 4.704 -3.915 0.279 1.00 0.00 N ATOM 0 H LYS A 44 0.805 1.540 -0.830 1.00 0.00 H new ATOM 0 HA LYS A 44 3.249 0.991 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.455 -0.632 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.944 -0.417 -2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.055 -1.457 -1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.924 -1.316 0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.144 -2.970 0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.011 -2.990 -1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.266 -4.947 -0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.320 -3.890 -1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.338 -4.739 0.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 5.268 -3.043 0.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.166 -3.920 1.169 1.00 0.00 H new ATOM 701 N CYS A 45 3.537 1.578 -2.949 1.00 0.00 N ATOM 702 CA CYS A 45 4.486 1.959 -3.989 1.00 0.00 C ATOM 703 C CYS A 45 5.017 3.370 -3.749 1.00 0.00 C ATOM 704 O CYS A 45 6.215 3.623 -3.879 1.00 0.00 O ATOM 705 CB CYS A 45 3.825 1.878 -5.366 1.00 0.00 C ATOM 706 SG CYS A 45 3.461 0.181 -5.917 1.00 0.00 S ATOM 0 H CYS A 45 2.576 1.473 -3.274 1.00 0.00 H new ATOM 0 HA CYS A 45 5.324 1.263 -3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.897 2.449 -5.346 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.476 2.355 -6.099 1.00 0.00 H new ATOM 0 HG CYS A 45 2.332 -0.209 -5.403 1.00 0.00 H new ATOM 711 N ARG A 46 4.118 4.283 -3.399 1.00 0.00 N ATOM 712 CA ARG A 46 4.496 5.668 -3.143 1.00 0.00 C ATOM 713 C ARG A 46 5.662 5.741 -2.162 1.00 0.00 C ATOM 714 O ARG A 46 6.534 6.602 -2.279 1.00 0.00 O ATOM 715 CB ARG A 46 3.302 6.451 -2.592 1.00 0.00 C ATOM 716 CG ARG A 46 2.281 6.831 -3.652 1.00 0.00 C ATOM 717 CD ARG A 46 0.980 7.308 -3.026 1.00 0.00 C ATOM 718 NE ARG A 46 1.030 8.725 -2.673 1.00 0.00 N ATOM 719 CZ ARG A 46 0.189 9.300 -1.821 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.761 8.584 -1.237 1.00 0.00 N ATOM 721 NH2 ARG A 46 0.299 10.595 -1.551 1.00 0.00 N ATOM 0 H ARG A 46 3.123 4.089 -3.286 1.00 0.00 H new ATOM 0 HA ARG A 46 4.810 6.113 -4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.810 5.854 -1.824 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.665 7.358 -2.108 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.690 7.617 -4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.084 5.972 -4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.159 7.136 -3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.770 6.719 -2.133 1.00 0.00 H new ATOM 0 HE ARG A 46 1.750 9.304 -3.105 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.848 7.588 -1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.405 9.028 -0.583 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.030 11.149 -1.998 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.347 11.036 -0.897 1.00 0.00 H new