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 21 CYS SG : rot 170:sc= -0.857 USER MOD Set 1.2: A 24 CYS SG : rot -112:sc= -1.54! USER MOD Set 1.3: A 42 CYS SG : rot -32:sc= 1.38 USER MOD Set 1.4: A 45 CYS SG : rot 70:sc= 0.862 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0759 USER MOD Single : A 19 GLN : amide:sc= -1.06 K(o=-1.1,f=-5.4!) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= -1.7 (180deg=-1.86) USER MOD Single : A 22 SER OG : rot -68:sc= 0.0695 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000158) USER MOD Single : A 41 MET CE :methyl -128:sc= -4.65! (180deg=-8.37!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.274 4.053 -5.077 1.00 0.00 N ATOM 250 CA SER A 18 -11.177 3.092 -5.038 1.00 0.00 C ATOM 251 C SER A 18 -10.492 2.994 -6.397 1.00 0.00 C ATOM 252 O SER A 18 -11.099 2.570 -7.381 1.00 0.00 O ATOM 253 CB SER A 18 -11.693 1.715 -4.614 1.00 0.00 C ATOM 254 OG SER A 18 -12.035 1.700 -3.239 1.00 0.00 O ATOM 0 HA SER A 18 -10.447 3.440 -4.307 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.565 1.450 -5.212 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.931 0.961 -4.811 1.00 0.00 H new ATOM 0 HG SER A 18 -12.363 0.810 -2.993 1.00 0.00 H new ATOM 260 N GLN A 19 -9.224 3.390 -6.443 1.00 0.00 N ATOM 261 CA GLN A 19 -8.456 3.348 -7.682 1.00 0.00 C ATOM 262 C GLN A 19 -7.568 2.109 -7.730 1.00 0.00 C ATOM 263 O GLN A 19 -7.148 1.592 -6.694 1.00 0.00 O ATOM 264 CB GLN A 19 -7.600 4.609 -7.819 1.00 0.00 C ATOM 265 CG GLN A 19 -6.831 4.683 -9.129 1.00 0.00 C ATOM 266 CD GLN A 19 -7.731 4.945 -10.320 1.00 0.00 C ATOM 267 OE1 GLN A 19 -8.816 4.373 -10.431 1.00 0.00 O ATOM 268 NE2 GLN A 19 -7.285 5.815 -11.219 1.00 0.00 N ATOM 0 H GLN A 19 -8.707 3.743 -5.638 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.158 3.302 -8.514 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.243 5.485 -7.735 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.894 4.651 -6.990 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.083 5.473 -9.063 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.293 3.748 -9.284 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.380 6.266 -11.087 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.848 6.032 -12.041 1.00 0.00 H new ATOM 277 N LYS A 20 -7.285 1.636 -8.939 1.00 0.00 N ATOM 278 CA LYS A 20 -6.446 0.458 -9.124 1.00 0.00 C ATOM 279 C LYS A 20 -5.007 0.858 -9.433 1.00 0.00 C ATOM 280 O LYS A 20 -4.731 1.479 -10.461 1.00 0.00 O ATOM 281 CB LYS A 20 -6.998 -0.415 -10.253 1.00 0.00 C ATOM 282 CG LYS A 20 -5.987 -1.403 -10.807 1.00 0.00 C ATOM 283 CD LYS A 20 -6.665 -2.509 -11.599 1.00 0.00 C ATOM 284 CE LYS A 20 -7.020 -3.693 -10.711 1.00 0.00 C ATOM 285 NZ LYS A 20 -8.373 -3.547 -10.107 1.00 0.00 N ATOM 0 H LYS A 20 -7.625 2.051 -9.806 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.454 -0.112 -8.195 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.866 -0.963 -9.886 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.346 0.228 -11.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.277 -0.879 -11.447 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.416 -1.839 -9.987 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.569 -2.121 -12.068 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.006 -2.840 -12.402 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.981 -4.611 -11.297 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.277 -3.789 -9.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.605 -4.403 -9.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.383 -2.722 -9.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.077 -3.413 -10.861 1.00 0.00 H new ATOM 299 N CYS A 21 -4.092 0.498 -8.539 1.00 0.00 N ATOM 300 CA CYS A 21 -2.681 0.818 -8.717 1.00 0.00 C ATOM 301 C CYS A 21 -2.147 0.222 -10.017 1.00 0.00 C ATOM 302 O CYS A 21 -2.711 -0.733 -10.551 1.00 0.00 O ATOM 303 CB CYS A 21 -1.865 0.297 -7.532 1.00 0.00 C ATOM 304 SG CYS A 21 -0.066 0.524 -7.711 1.00 0.00 S ATOM 0 H CYS A 21 -4.303 -0.016 -7.684 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.584 1.902 -8.768 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.196 0.804 -6.626 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.075 -0.764 -7.398 1.00 0.00 H new ATOM 0 HG CYS A 21 0.520 0.253 -6.583 1.00 0.00 H new ATOM 309 N SER A 22 -1.057 0.793 -10.519 1.00 0.00 N ATOM 310 CA SER A 22 -0.449 0.321 -11.758 1.00 0.00 C ATOM 311 C SER A 22 0.872 -0.389 -11.478 1.00 0.00 C ATOM 312 O SER A 22 1.273 -1.292 -12.212 1.00 0.00 O ATOM 313 CB SER A 22 -0.220 1.491 -12.716 1.00 0.00 C ATOM 314 OG SER A 22 0.622 2.470 -12.133 1.00 0.00 O ATOM 0 H SER A 22 -0.577 1.583 -10.087 1.00 0.00 H new ATOM 0 HA SER A 22 -1.132 -0.390 -12.222 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.227 1.126 -13.640 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.177 1.941 -12.981 1.00 0.00 H new ATOM 0 HG SER A 22 0.153 2.905 -11.391 1.00 0.00 H new ATOM 320 N LYS A 23 1.546 0.027 -10.411 1.00 0.00 N ATOM 321 CA LYS A 23 2.822 -0.567 -10.032 1.00 0.00 C ATOM 322 C LYS A 23 2.642 -2.025 -9.620 1.00 0.00 C ATOM 323 O LYS A 23 3.264 -2.923 -10.189 1.00 0.00 O ATOM 324 CB LYS A 23 3.455 0.223 -8.884 1.00 0.00 C ATOM 325 CG LYS A 23 4.677 -0.449 -8.284 1.00 0.00 C ATOM 326 CD LYS A 23 5.901 -0.272 -9.167 1.00 0.00 C ATOM 327 CE LYS A 23 7.102 -1.023 -8.612 1.00 0.00 C ATOM 328 NZ LYS A 23 7.001 -2.489 -8.857 1.00 0.00 N ATOM 0 H LYS A 23 1.229 0.774 -9.793 1.00 0.00 H new ATOM 0 HA LYS A 23 3.483 -0.531 -10.898 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.736 1.212 -9.246 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.711 0.370 -8.101 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.876 -0.031 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.478 -1.512 -8.146 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.680 -0.629 -10.173 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.140 0.788 -9.251 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.014 -0.640 -9.071 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.182 -0.838 -7.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.846 -2.963 -8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.154 -2.862 -8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.933 -2.666 -9.880 1.00 0.00 H new ATOM 342 N CYS A 24 1.787 -2.254 -8.629 1.00 0.00 N ATOM 343 CA CYS A 24 1.524 -3.603 -8.142 1.00 0.00 C ATOM 344 C CYS A 24 0.157 -4.093 -8.611 1.00 0.00 C ATOM 345 O CYS A 24 0.021 -5.217 -9.093 1.00 0.00 O ATOM 346 CB CYS A 24 1.594 -3.638 -6.614 1.00 0.00 C ATOM 347 SG CYS A 24 0.178 -2.846 -5.786 1.00 0.00 S ATOM 0 H CYS A 24 1.264 -1.523 -8.147 1.00 0.00 H new ATOM 0 HA CYS A 24 2.288 -4.266 -8.549 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.658 -4.676 -6.288 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.511 -3.146 -6.292 1.00 0.00 H new ATOM 0 HG CYS A 24 0.579 -1.771 -5.175 1.00 0.00 H new ATOM 352 N GLY A 25 -0.853 -3.241 -8.467 1.00 0.00 N ATOM 353 CA GLY A 25 -2.196 -3.605 -8.880 1.00 0.00 C ATOM 354 C GLY A 25 -3.124 -3.832 -7.703 1.00 0.00 C ATOM 355 O GLY A 25 -4.041 -4.650 -7.776 1.00 0.00 O ATOM 0 H GLY A 25 -0.765 -2.305 -8.072 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.604 -2.817 -9.513 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.154 -4.511 -9.485 1.00 0.00 H new ATOM 359 N ILE A 26 -2.884 -3.107 -6.615 1.00 0.00 N ATOM 360 CA ILE A 26 -3.705 -3.234 -5.418 1.00 0.00 C ATOM 361 C ILE A 26 -4.824 -2.198 -5.406 1.00 0.00 C ATOM 362 O ILE A 26 -4.734 -1.165 -6.069 1.00 0.00 O ATOM 363 CB ILE A 26 -2.862 -3.076 -4.138 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.630 -3.609 -2.927 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.481 -1.618 -3.931 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.833 -3.572 -1.642 1.00 0.00 C ATOM 0 H ILE A 26 -2.128 -2.426 -6.538 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.139 -4.234 -5.438 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.947 -3.658 -4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.540 -3.023 -2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.937 -4.636 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.886 -1.523 -3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.899 -1.269 -4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.385 -1.016 -3.837 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.440 -3.965 -0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.936 -4.181 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.548 -2.544 -1.420 1.00 0.00 H new ATOM 378 N ILE A 27 -5.878 -2.482 -4.648 1.00 0.00 N ATOM 379 CA ILE A 27 -7.013 -1.574 -4.548 1.00 0.00 C ATOM 380 C ILE A 27 -6.852 -0.619 -3.371 1.00 0.00 C ATOM 381 O ILE A 27 -6.727 -1.047 -2.223 1.00 0.00 O ATOM 382 CB ILE A 27 -8.338 -2.344 -4.392 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.583 -3.234 -5.612 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.494 -1.375 -4.196 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.656 -2.467 -6.914 1.00 0.00 C ATOM 0 H ILE A 27 -5.969 -3.334 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.041 -1.002 -5.475 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.269 -2.980 -3.510 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.784 -3.973 -5.679 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.514 -3.783 -5.470 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.423 -1.934 -4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.322 -0.780 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.567 -0.715 -5.061 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.831 -3.161 -7.736 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.473 -1.747 -6.867 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.716 -1.940 -7.079 1.00 0.00 H new ATOM 397 N PHE A 28 -6.856 0.678 -3.662 1.00 0.00 N ATOM 398 CA PHE A 28 -6.710 1.694 -2.627 1.00 0.00 C ATOM 399 C PHE A 28 -7.619 2.888 -2.906 1.00 0.00 C ATOM 400 O PHE A 28 -7.887 3.221 -4.061 1.00 0.00 O ATOM 401 CB PHE A 28 -5.255 2.158 -2.539 1.00 0.00 C ATOM 402 CG PHE A 28 -4.822 3.002 -3.703 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.476 2.416 -4.910 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.762 4.382 -3.591 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.078 3.191 -5.984 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.365 5.161 -4.661 1.00 0.00 C ATOM 407 CZ PHE A 28 -4.022 4.565 -5.858 1.00 0.00 C ATOM 0 H PHE A 28 -6.959 1.050 -4.606 1.00 0.00 H new ATOM 0 HA PHE A 28 -7.001 1.251 -1.675 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.118 2.726 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.607 1.284 -2.474 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.518 1.342 -5.013 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -5.029 4.854 -2.657 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.811 2.722 -6.920 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.323 6.236 -4.561 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.710 5.172 -6.695 1.00 0.00 H new ATOM 417 N ILE A 29 -8.091 3.526 -1.840 1.00 0.00 N ATOM 418 CA ILE A 29 -8.969 4.682 -1.970 1.00 0.00 C ATOM 419 C ILE A 29 -8.166 5.963 -2.174 1.00 0.00 C ATOM 420 O ILE A 29 -7.222 6.240 -1.434 1.00 0.00 O ATOM 421 CB ILE A 29 -9.870 4.846 -0.731 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.850 3.676 -0.628 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.619 6.169 -0.793 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.311 2.503 0.160 1.00 0.00 C ATOM 0 H ILE A 29 -7.880 3.262 -0.878 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.595 4.506 -2.845 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.242 4.848 0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.771 4.024 -0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.109 3.340 -1.632 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.251 6.271 0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.904 6.991 -0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.239 6.194 -1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.059 1.711 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.406 2.128 -0.318 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.079 2.823 1.176 1.00 0.00 H new ATOM 623 N PRO A 40 -1.123 6.389 -11.133 1.00 0.00 N ATOM 624 CA PRO A 40 -1.896 5.816 -10.027 1.00 0.00 C ATOM 625 C PRO A 40 -1.122 4.739 -9.275 1.00 0.00 C ATOM 626 O PRO A 40 -1.135 3.570 -9.660 1.00 0.00 O ATOM 627 CB PRO A 40 -3.117 5.210 -10.724 1.00 0.00 C ATOM 628 CG PRO A 40 -2.658 4.925 -12.113 1.00 0.00 C ATOM 629 CD PRO A 40 -1.661 6.001 -12.448 1.00 0.00 C ATOM 0 HA PRO A 40 -2.146 6.564 -9.274 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.449 4.301 -10.222 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.959 5.902 -10.720 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.203 3.937 -12.179 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.495 4.937 -12.811 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.878 5.631 -13.109 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.133 6.843 -12.953 1.00 0.00 H new ATOM 637 N MET A 41 -0.450 5.140 -8.202 1.00 0.00 N ATOM 638 CA MET A 41 0.329 4.208 -7.395 1.00 0.00 C ATOM 639 C MET A 41 -0.129 4.234 -5.940 1.00 0.00 C ATOM 640 O MET A 41 -0.252 5.300 -5.336 1.00 0.00 O ATOM 641 CB MET A 41 1.818 4.547 -7.479 1.00 0.00 C ATOM 642 CG MET A 41 2.399 4.390 -8.875 1.00 0.00 C ATOM 643 SD MET A 41 4.178 4.682 -8.925 1.00 0.00 S ATOM 644 CE MET A 41 4.794 3.131 -8.275 1.00 0.00 C ATOM 0 H MET A 41 -0.429 6.104 -7.871 1.00 0.00 H new ATOM 0 HA MET A 41 0.170 3.205 -7.790 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.968 5.574 -7.145 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.368 3.905 -6.791 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.190 3.385 -9.240 1.00 0.00 H new ATOM 0 HG3 MET A 41 1.902 5.085 -9.551 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.484 3.329 -7.455 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.959 2.532 -7.911 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.314 2.587 -9.063 1.00 0.00 H new ATOM 654 N CYS A 42 -0.381 3.054 -5.382 1.00 0.00 N ATOM 655 CA CYS A 42 -0.826 2.942 -3.999 1.00 0.00 C ATOM 656 C CYS A 42 0.239 3.467 -3.040 1.00 0.00 C ATOM 657 O CYS A 42 1.434 3.273 -3.259 1.00 0.00 O ATOM 658 CB CYS A 42 -1.155 1.485 -3.664 1.00 0.00 C ATOM 659 SG CYS A 42 0.281 0.366 -3.723 1.00 0.00 S ATOM 0 H CYS A 42 -0.284 2.162 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.725 3.547 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.594 1.443 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.912 1.125 -4.361 1.00 0.00 H new ATOM 0 HG CYS A 42 1.115 0.778 -4.632 1.00 0.00 H new ATOM 664 N GLU A 43 -0.205 4.133 -1.979 1.00 0.00 N ATOM 665 CA GLU A 43 0.710 4.686 -0.988 1.00 0.00 C ATOM 666 C GLU A 43 1.943 3.800 -0.830 1.00 0.00 C ATOM 667 O GLU A 43 3.076 4.280 -0.871 1.00 0.00 O ATOM 668 CB GLU A 43 0.004 4.841 0.361 1.00 0.00 C ATOM 669 CG GLU A 43 -1.251 5.695 0.296 1.00 0.00 C ATOM 670 CD GLU A 43 -2.483 4.894 -0.080 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.863 3.993 0.696 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.065 5.169 -1.150 1.00 0.00 O ATOM 0 H GLU A 43 -1.192 4.303 -1.784 1.00 0.00 H new ATOM 0 HA GLU A 43 1.032 5.667 -1.337 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.258 3.853 0.740 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.698 5.283 1.076 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.413 6.171 1.263 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.105 6.493 -0.432 1.00 0.00 H new ATOM 679 N LYS A 44 1.713 2.504 -0.649 1.00 0.00 N ATOM 680 CA LYS A 44 2.803 1.549 -0.486 1.00 0.00 C ATOM 681 C LYS A 44 3.844 1.718 -1.588 1.00 0.00 C ATOM 682 O LYS A 44 5.016 1.979 -1.314 1.00 0.00 O ATOM 683 CB LYS A 44 2.260 0.118 -0.498 1.00 0.00 C ATOM 684 CG LYS A 44 3.336 -0.942 -0.343 1.00 0.00 C ATOM 685 CD LYS A 44 2.805 -2.178 0.363 1.00 0.00 C ATOM 686 CE LYS A 44 2.066 -3.095 -0.599 1.00 0.00 C ATOM 687 NZ LYS A 44 1.998 -4.493 -0.091 1.00 0.00 N ATOM 0 H LYS A 44 0.781 2.091 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 44 3.282 1.742 0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.534 0.007 0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.727 -0.052 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.719 -1.219 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.174 -0.532 0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.632 -2.720 0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.135 -1.878 1.169 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.056 -2.717 -0.758 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.566 -3.084 -1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.487 -5.086 -0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.961 -4.863 0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.498 -4.507 0.821 1.00 0.00 H new ATOM 701 N CYS A 45 3.409 1.569 -2.834 1.00 0.00 N ATOM 702 CA CYS A 45 4.303 1.706 -3.978 1.00 0.00 C ATOM 703 C CYS A 45 4.850 3.127 -4.073 1.00 0.00 C ATOM 704 O CYS A 45 5.925 3.353 -4.629 1.00 0.00 O ATOM 705 CB CYS A 45 3.570 1.342 -5.271 1.00 0.00 C ATOM 706 SG CYS A 45 3.034 -0.397 -5.358 1.00 0.00 S ATOM 0 H CYS A 45 2.442 1.353 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 45 5.140 1.022 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.697 1.986 -5.374 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.223 1.552 -6.118 1.00 0.00 H new ATOM 0 HG CYS A 45 2.065 -0.595 -4.514 1.00 0.00 H new ATOM 711 N ARG A 46 4.103 4.081 -3.527 1.00 0.00 N ATOM 712 CA ARG A 46 4.512 5.480 -3.552 1.00 0.00 C ATOM 713 C ARG A 46 5.709 5.712 -2.634 1.00 0.00 C ATOM 714 O ARG A 46 6.548 6.574 -2.895 1.00 0.00 O ATOM 715 CB ARG A 46 3.350 6.381 -3.130 1.00 0.00 C ATOM 716 CG ARG A 46 2.422 6.754 -4.274 1.00 0.00 C ATOM 717 CD ARG A 46 1.295 7.660 -3.805 1.00 0.00 C ATOM 718 NE ARG A 46 1.782 8.979 -3.410 1.00 0.00 N ATOM 719 CZ ARG A 46 0.992 10.035 -3.247 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.314 9.927 -3.444 1.00 0.00 N ATOM 721 NH2 ARG A 46 1.510 11.202 -2.886 1.00 0.00 N ATOM 0 H ARG A 46 3.211 3.910 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 46 4.804 5.729 -4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.773 5.876 -2.355 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.751 7.292 -2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.991 7.255 -5.057 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.003 5.849 -4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.561 7.769 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.783 7.195 -2.962 1.00 0.00 H new ATOM 0 HE ARG A 46 2.783 9.096 -3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.716 9.031 -3.722 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.918 10.739 -3.318 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.515 11.289 -2.734 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.903 12.012 -2.761 1.00 0.00 H new