USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=9 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 -164:sc= -4.51! (180deg=-5.77!) USER MOD Set 2.1: A 21 CYS SG : rot 172:sc= -1.72 USER MOD Set 2.2: A 24 CYS SG : rot -118:sc= -0.922 USER MOD Set 2.3: A 42 CYS SG : rot -38:sc= 2.43! USER MOD Set 2.4: A 44 LYS NZ :NH3+ -109:sc= 0.386 (180deg=0) USER MOD Set 2.5: A 45 CYS SG : rot 71:sc= -0.0808 USER MOD Single : A 18 SER OG : rot 33:sc= 0.0964 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.684 F(o=-1.6!,f=-0.68) 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 ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.422 3.780 -4.931 1.00 0.00 N ATOM 250 CA SER A 18 -11.261 2.903 -4.847 1.00 0.00 C ATOM 251 C SER A 18 -10.613 2.726 -6.217 1.00 0.00 C ATOM 252 O SER A 18 -11.202 2.137 -7.122 1.00 0.00 O ATOM 253 CB SER A 18 -11.665 1.539 -4.282 1.00 0.00 C ATOM 254 OG SER A 18 -12.316 1.678 -3.031 1.00 0.00 O ATOM 0 HA SER A 18 -10.535 3.366 -4.178 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.326 1.032 -4.985 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.780 0.913 -4.168 1.00 0.00 H new ATOM 0 HG SER A 18 -12.830 2.512 -3.021 1.00 0.00 H new ATOM 260 N GLN A 19 -9.396 3.242 -6.360 1.00 0.00 N ATOM 261 CA GLN A 19 -8.668 3.143 -7.619 1.00 0.00 C ATOM 262 C GLN A 19 -7.831 1.869 -7.665 1.00 0.00 C ATOM 263 O GLN A 19 -7.684 1.173 -6.659 1.00 0.00 O ATOM 264 CB GLN A 19 -7.769 4.365 -7.810 1.00 0.00 C ATOM 265 CG GLN A 19 -7.135 4.445 -9.190 1.00 0.00 C ATOM 266 CD GLN A 19 -6.713 5.853 -9.558 1.00 0.00 C ATOM 267 OE1 GLN A 19 -5.628 6.323 -8.954 1.00 0.00 O flip ATOM 268 NE2 GLN A 19 -7.355 6.512 -10.376 1.00 0.00 N flip ATOM 0 H GLN A 19 -8.894 3.732 -5.620 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.397 3.107 -8.429 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.355 5.267 -7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.981 4.347 -7.058 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.266 3.789 -9.225 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.843 4.076 -9.933 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.183 6.111 -10.816 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.059 7.459 -10.613 1.00 0.00 H new ATOM 277 N LYS A 20 -7.284 1.567 -8.838 1.00 0.00 N ATOM 278 CA LYS A 20 -6.461 0.378 -9.015 1.00 0.00 C ATOM 279 C LYS A 20 -5.045 0.754 -9.439 1.00 0.00 C ATOM 280 O LYS A 20 -4.817 1.177 -10.573 1.00 0.00 O ATOM 281 CB LYS A 20 -7.087 -0.550 -10.059 1.00 0.00 C ATOM 282 CG LYS A 20 -6.461 -1.933 -10.098 1.00 0.00 C ATOM 283 CD LYS A 20 -7.031 -2.772 -11.229 1.00 0.00 C ATOM 284 CE LYS A 20 -6.708 -4.247 -11.047 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.730 -4.984 -12.341 1.00 0.00 N ATOM 0 H LYS A 20 -7.397 2.131 -9.681 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.409 -0.142 -8.059 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.153 -0.649 -9.852 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.994 -0.091 -11.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.382 -1.841 -10.220 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.633 -2.438 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.112 -2.638 -11.274 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.627 -2.425 -12.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.725 -4.349 -10.588 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.428 -4.695 -10.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.505 -5.986 -12.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.675 -4.908 -12.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.025 -4.574 -12.986 1.00 0.00 H new ATOM 299 N CYS A 21 -4.096 0.597 -8.522 1.00 0.00 N ATOM 300 CA CYS A 21 -2.702 0.920 -8.800 1.00 0.00 C ATOM 301 C CYS A 21 -2.226 0.225 -10.073 1.00 0.00 C ATOM 302 O CYS A 21 -2.849 -0.727 -10.543 1.00 0.00 O ATOM 303 CB CYS A 21 -1.817 0.510 -7.621 1.00 0.00 C ATOM 304 SG CYS A 21 -0.047 0.868 -7.861 1.00 0.00 S ATOM 0 H CYS A 21 -4.268 0.248 -7.579 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.627 1.998 -8.945 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.163 1.025 -6.725 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.940 -0.558 -7.442 1.00 0.00 H new ATOM 0 HG CYS A 21 0.595 0.647 -6.752 1.00 0.00 H new ATOM 309 N SER A 22 -1.118 0.709 -10.626 1.00 0.00 N ATOM 310 CA SER A 22 -0.561 0.137 -11.846 1.00 0.00 C ATOM 311 C SER A 22 0.755 -0.579 -11.558 1.00 0.00 C ATOM 312 O SER A 22 1.074 -1.592 -12.181 1.00 0.00 O ATOM 313 CB SER A 22 -0.341 1.231 -12.893 1.00 0.00 C ATOM 314 OG SER A 22 0.389 0.736 -14.002 1.00 0.00 O ATOM 0 H SER A 22 -0.589 1.495 -10.249 1.00 0.00 H new ATOM 0 HA SER A 22 -1.273 -0.591 -12.235 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.304 1.615 -13.230 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.196 2.066 -12.444 1.00 0.00 H new ATOM 0 HG SER A 22 0.515 1.454 -14.657 1.00 0.00 H new ATOM 320 N LYS A 23 1.517 -0.044 -10.610 1.00 0.00 N ATOM 321 CA LYS A 23 2.799 -0.631 -10.237 1.00 0.00 C ATOM 322 C LYS A 23 2.617 -2.057 -9.729 1.00 0.00 C ATOM 323 O LYS A 23 3.184 -3.001 -10.281 1.00 0.00 O ATOM 324 CB LYS A 23 3.480 0.222 -9.163 1.00 0.00 C ATOM 325 CG LYS A 23 4.757 -0.393 -8.618 1.00 0.00 C ATOM 326 CD LYS A 23 5.975 0.060 -9.406 1.00 0.00 C ATOM 327 CE LYS A 23 7.267 -0.413 -8.757 1.00 0.00 C ATOM 328 NZ LYS A 23 7.716 0.511 -7.680 1.00 0.00 N ATOM 0 H LYS A 23 1.269 0.795 -10.086 1.00 0.00 H new ATOM 0 HA LYS A 23 3.430 -0.659 -11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.708 1.203 -9.580 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.783 0.380 -8.340 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.877 -0.116 -7.571 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.683 -1.480 -8.654 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.915 -0.326 -10.424 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.979 1.148 -9.477 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.121 -1.411 -8.343 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.046 -0.493 -9.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.599 0.154 -7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.879 1.457 -8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.983 0.568 -6.944 1.00 0.00 H new ATOM 342 N CYS A 24 1.823 -2.208 -8.675 1.00 0.00 N ATOM 343 CA CYS A 24 1.565 -3.520 -8.092 1.00 0.00 C ATOM 344 C CYS A 24 0.212 -4.060 -8.546 1.00 0.00 C ATOM 345 O CYS A 24 0.096 -5.218 -8.944 1.00 0.00 O ATOM 346 CB CYS A 24 1.608 -3.440 -6.565 1.00 0.00 C ATOM 347 SG CYS A 24 0.194 -2.560 -5.826 1.00 0.00 S ATOM 0 H CYS A 24 1.346 -1.438 -8.206 1.00 0.00 H new ATOM 0 HA CYS A 24 2.343 -4.202 -8.435 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.645 -4.451 -6.160 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.530 -2.942 -6.264 1.00 0.00 H new ATOM 0 HG CYS A 24 0.620 -1.505 -5.196 1.00 0.00 H new ATOM 352 N GLY A 25 -0.810 -3.211 -8.483 1.00 0.00 N ATOM 353 CA GLY A 25 -2.141 -3.621 -8.891 1.00 0.00 C ATOM 354 C GLY A 25 -3.044 -3.915 -7.709 1.00 0.00 C ATOM 355 O GLY A 25 -3.737 -4.933 -7.687 1.00 0.00 O ATOM 0 H GLY A 25 -0.740 -2.247 -8.157 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.589 -2.836 -9.500 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.068 -4.509 -9.519 1.00 0.00 H new ATOM 359 N ILE A 26 -3.036 -3.022 -6.725 1.00 0.00 N ATOM 360 CA ILE A 26 -3.861 -3.192 -5.535 1.00 0.00 C ATOM 361 C ILE A 26 -4.975 -2.152 -5.485 1.00 0.00 C ATOM 362 O ILE A 26 -4.886 -1.101 -6.122 1.00 0.00 O ATOM 363 CB ILE A 26 -3.021 -3.089 -4.248 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.808 -3.633 -3.054 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.603 -1.647 -4.002 1.00 0.00 C ATOM 366 CD1 ILE A 26 -3.031 -3.608 -1.756 1.00 0.00 C ATOM 0 H ILE A 26 -2.468 -2.175 -6.728 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.299 -4.188 -5.595 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.121 -3.691 -4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.720 -3.048 -2.933 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.112 -4.658 -3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.010 -1.591 -3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.008 -1.292 -4.843 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.491 -1.024 -3.897 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.651 -4.008 -0.953 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.132 -4.216 -1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.750 -2.582 -1.520 1.00 0.00 H new ATOM 378 N ILE A 27 -6.022 -2.450 -4.724 1.00 0.00 N ATOM 379 CA ILE A 27 -7.152 -1.540 -4.589 1.00 0.00 C ATOM 380 C ILE A 27 -6.967 -0.607 -3.397 1.00 0.00 C ATOM 381 O ILE A 27 -6.818 -1.056 -2.261 1.00 0.00 O ATOM 382 CB ILE A 27 -8.477 -2.307 -4.425 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.742 -3.180 -5.654 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.628 -1.337 -4.201 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.921 -2.389 -6.930 1.00 0.00 C ATOM 0 H ILE A 27 -6.111 -3.315 -4.191 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.194 -0.951 -5.506 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.398 -2.954 -3.552 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.913 -3.876 -5.781 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.636 -3.778 -5.479 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.557 -1.895 -4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.442 -0.754 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.710 -0.666 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.105 -3.072 -7.759 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.769 -1.712 -6.823 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.018 -1.811 -7.130 1.00 0.00 H new ATOM 397 N PHE A 28 -6.981 0.695 -3.664 1.00 0.00 N ATOM 398 CA PHE A 28 -6.815 1.692 -2.613 1.00 0.00 C ATOM 399 C PHE A 28 -7.682 2.918 -2.886 1.00 0.00 C ATOM 400 O PHE A 28 -7.912 3.285 -4.038 1.00 0.00 O ATOM 401 CB PHE A 28 -5.347 2.107 -2.500 1.00 0.00 C ATOM 402 CG PHE A 28 -4.861 2.918 -3.668 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.323 2.298 -4.783 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.943 4.301 -3.649 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.876 3.041 -5.859 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.498 5.050 -4.722 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.963 4.419 -5.828 1.00 0.00 C ATOM 0 H PHE A 28 -7.106 1.084 -4.599 1.00 0.00 H new ATOM 0 HA PHE A 28 -7.132 1.246 -1.670 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.210 2.684 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.731 1.213 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.252 1.221 -4.812 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -5.359 4.799 -2.786 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.459 2.545 -6.723 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.569 6.127 -4.696 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.613 5.002 -6.667 1.00 0.00 H new ATOM 417 N ILE A 29 -8.159 3.548 -1.817 1.00 0.00 N ATOM 418 CA ILE A 29 -8.999 4.732 -1.940 1.00 0.00 C ATOM 419 C ILE A 29 -8.165 5.967 -2.263 1.00 0.00 C ATOM 420 O ILE A 29 -7.108 6.186 -1.672 1.00 0.00 O ATOM 421 CB ILE A 29 -9.800 4.991 -0.651 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.797 3.856 -0.407 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.522 6.328 -0.734 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.146 2.565 0.039 1.00 0.00 C ATOM 0 H ILE A 29 -7.978 3.258 -0.856 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.694 4.541 -2.758 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.106 5.027 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.516 4.171 0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.358 3.673 -1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.084 6.496 0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.793 7.128 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.207 6.319 -1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.912 1.805 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.448 2.226 -0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.608 2.732 0.972 1.00 0.00 H new ATOM 623 N PRO A 40 -1.215 6.100 -11.583 1.00 0.00 N ATOM 624 CA PRO A 40 -1.656 5.862 -10.205 1.00 0.00 C ATOM 625 C PRO A 40 -0.714 4.934 -9.447 1.00 0.00 C ATOM 626 O PRO A 40 -0.202 3.963 -10.004 1.00 0.00 O ATOM 627 CB PRO A 40 -3.028 5.205 -10.381 1.00 0.00 C ATOM 628 CG PRO A 40 -2.974 4.570 -11.728 1.00 0.00 C ATOM 629 CD PRO A 40 -2.100 5.458 -12.570 1.00 0.00 C ATOM 0 HA PRO A 40 -1.680 6.781 -9.620 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.216 4.466 -9.602 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.830 5.941 -10.322 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.563 3.562 -11.668 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.972 4.483 -12.159 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.534 4.885 -13.305 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.686 6.193 -13.122 1.00 0.00 H new ATOM 637 N MET A 41 -0.489 5.238 -8.173 1.00 0.00 N ATOM 638 CA MET A 41 0.391 4.429 -7.338 1.00 0.00 C ATOM 639 C MET A 41 -0.112 4.389 -5.898 1.00 0.00 C ATOM 640 O MET A 41 -0.379 5.428 -5.293 1.00 0.00 O ATOM 641 CB MET A 41 1.817 4.982 -7.377 1.00 0.00 C ATOM 642 CG MET A 41 2.612 4.527 -8.589 1.00 0.00 C ATOM 643 SD MET A 41 4.382 4.822 -8.410 1.00 0.00 S ATOM 644 CE MET A 41 5.022 3.158 -8.588 1.00 0.00 C ATOM 0 H MET A 41 -0.904 6.039 -7.696 1.00 0.00 H new ATOM 0 HA MET A 41 0.392 3.413 -7.733 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.776 6.071 -7.368 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.342 4.675 -6.472 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.440 3.463 -8.753 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.248 5.049 -9.474 1.00 0.00 H new ATOM 0 HE1 MET A 41 6.049 3.123 -8.226 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.409 2.468 -8.008 1.00 0.00 H new ATOM 0 HE3 MET A 41 4.998 2.869 -9.639 1.00 0.00 H new ATOM 654 N CYS A 42 -0.240 3.183 -5.355 1.00 0.00 N ATOM 655 CA CYS A 42 -0.711 3.006 -3.986 1.00 0.00 C ATOM 656 C CYS A 42 0.293 3.573 -2.988 1.00 0.00 C ATOM 657 O CYS A 42 1.481 3.689 -3.286 1.00 0.00 O ATOM 658 CB CYS A 42 -0.955 1.524 -3.696 1.00 0.00 C ATOM 659 SG CYS A 42 0.518 0.473 -3.911 1.00 0.00 S ATOM 0 H CYS A 42 -0.024 2.313 -5.842 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.650 3.549 -3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.317 1.419 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.746 1.162 -4.352 1.00 0.00 H new ATOM 0 HG CYS A 42 1.201 0.887 -4.937 1.00 0.00 H new ATOM 664 N GLU A 43 -0.194 3.924 -1.801 1.00 0.00 N ATOM 665 CA GLU A 43 0.661 4.479 -0.759 1.00 0.00 C ATOM 666 C GLU A 43 1.934 3.653 -0.602 1.00 0.00 C ATOM 667 O GLU A 43 3.035 4.197 -0.512 1.00 0.00 O ATOM 668 CB GLU A 43 -0.091 4.536 0.572 1.00 0.00 C ATOM 669 CG GLU A 43 -0.436 3.167 1.135 1.00 0.00 C ATOM 670 CD GLU A 43 -1.618 3.208 2.084 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.552 3.999 1.834 1.00 0.00 O ATOM 672 OE2 GLU A 43 -1.609 2.450 3.077 1.00 0.00 O ATOM 0 H GLU A 43 -1.175 3.834 -1.538 1.00 0.00 H new ATOM 0 HA GLU A 43 0.940 5.491 -1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.515 5.077 1.299 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.010 5.106 0.436 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.658 2.486 0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.431 2.764 1.658 1.00 0.00 H new ATOM 679 N LYS A 44 1.776 2.334 -0.569 1.00 0.00 N ATOM 680 CA LYS A 44 2.911 1.430 -0.424 1.00 0.00 C ATOM 681 C LYS A 44 3.942 1.670 -1.521 1.00 0.00 C ATOM 682 O LYS A 44 5.133 1.820 -1.246 1.00 0.00 O ATOM 683 CB LYS A 44 2.438 -0.025 -0.464 1.00 0.00 C ATOM 684 CG LYS A 44 3.543 -1.015 -0.789 1.00 0.00 C ATOM 685 CD LYS A 44 3.548 -1.380 -2.264 1.00 0.00 C ATOM 686 CE LYS A 44 4.645 -2.383 -2.586 1.00 0.00 C ATOM 687 NZ LYS A 44 4.867 -2.510 -4.053 1.00 0.00 N ATOM 0 H LYS A 44 0.872 1.867 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 44 3.380 1.628 0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.003 -0.283 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.646 -0.121 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.508 -0.588 -0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.413 -1.917 -0.190 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.580 -1.797 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.689 -0.480 -2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.572 -2.074 -2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.380 -3.356 -2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.517 -3.434 -4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.356 -1.752 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.884 -2.433 -4.258 1.00 0.00 H new ATOM 701 N CYS A 45 3.478 1.708 -2.766 1.00 0.00 N ATOM 702 CA CYS A 45 4.359 1.932 -3.905 1.00 0.00 C ATOM 703 C CYS A 45 5.022 3.304 -3.819 1.00 0.00 C ATOM 704 O CYS A 45 6.225 3.438 -4.042 1.00 0.00 O ATOM 705 CB CYS A 45 3.576 1.813 -5.214 1.00 0.00 C ATOM 706 SG CYS A 45 3.158 0.102 -5.678 1.00 0.00 S ATOM 0 H CYS A 45 2.495 1.586 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 45 5.138 1.170 -3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.655 2.390 -5.128 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.160 2.263 -6.017 1.00 0.00 H new ATOM 0 HG CYS A 45 2.251 -0.358 -4.869 1.00 0.00 H new ATOM 711 N ARG A 46 4.228 4.319 -3.494 1.00 0.00 N ATOM 712 CA ARG A 46 4.737 5.680 -3.379 1.00 0.00 C ATOM 713 C ARG A 46 6.044 5.707 -2.592 1.00 0.00 C ATOM 714 O ARG A 46 7.064 6.196 -3.078 1.00 0.00 O ATOM 715 CB ARG A 46 3.702 6.579 -2.700 1.00 0.00 C ATOM 716 CG ARG A 46 2.493 6.880 -3.570 1.00 0.00 C ATOM 717 CD ARG A 46 1.627 7.973 -2.962 1.00 0.00 C ATOM 718 NE ARG A 46 1.328 7.715 -1.556 1.00 0.00 N ATOM 719 CZ ARG A 46 0.299 8.256 -0.912 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.524 9.080 -1.545 1.00 0.00 N ATOM 721 NH2 ARG A 46 0.092 7.972 0.367 1.00 0.00 N ATOM 0 H ARG A 46 3.230 4.224 -3.306 1.00 0.00 H new ATOM 0 HA ARG A 46 4.930 6.055 -4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.367 6.102 -1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 46 4.178 7.518 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.825 7.187 -4.562 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.901 5.974 -3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.136 8.932 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.695 8.051 -3.522 1.00 0.00 H new ATOM 0 HE ARG A 46 1.942 7.085 -1.040 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.368 9.300 -2.529 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.313 9.494 -1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.723 7.338 0.857 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.698 8.388 0.860 1.00 0.00 H new