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 21 CYS SG : rot 2:sc= -0.485 USER MOD Set 1.2: A 24 CYS SG : rot -120:sc= -1.51 USER MOD Set 1.3: A 42 CYS SG : rot -49:sc= -0.48 USER MOD Set 1.4: A 45 CYS SG : rot 147:sc= -2.32 USER MOD Single : A 18 SER OG : rot 32:sc= 0.363 USER MOD Single : A 19 GLN : amide:sc= -2.15! K(o=-2.2!,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -49:sc= 0.375 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -107:sc= -4.29! (180deg=-8.91!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.415 3.998 -5.333 1.00 0.00 N ATOM 250 CA SER A 18 -11.316 3.042 -5.268 1.00 0.00 C ATOM 251 C SER A 18 -10.665 2.868 -6.636 1.00 0.00 C ATOM 252 O SER A 18 -11.321 2.477 -7.601 1.00 0.00 O ATOM 253 CB SER A 18 -11.818 1.691 -4.754 1.00 0.00 C ATOM 254 OG SER A 18 -12.866 1.193 -5.567 1.00 0.00 O ATOM 0 HA SER A 18 -10.569 3.432 -4.577 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.995 0.976 -4.738 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.169 1.797 -3.727 1.00 0.00 H new ATOM 0 HG SER A 18 -12.732 1.490 -6.491 1.00 0.00 H new ATOM 260 N GLN A 19 -9.371 3.163 -6.711 1.00 0.00 N ATOM 261 CA GLN A 19 -8.631 3.040 -7.961 1.00 0.00 C ATOM 262 C GLN A 19 -7.676 1.852 -7.914 1.00 0.00 C ATOM 263 O GLN A 19 -7.344 1.351 -6.840 1.00 0.00 O ATOM 264 CB GLN A 19 -7.852 4.325 -8.245 1.00 0.00 C ATOM 265 CG GLN A 19 -7.308 4.406 -9.662 1.00 0.00 C ATOM 266 CD GLN A 19 -7.211 5.832 -10.170 1.00 0.00 C ATOM 267 OE1 GLN A 19 -8.044 6.280 -10.958 1.00 0.00 O ATOM 268 NE2 GLN A 19 -6.191 6.553 -9.719 1.00 0.00 N ATOM 0 H GLN A 19 -8.814 3.489 -5.921 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.349 2.874 -8.764 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.502 5.181 -8.065 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -7.023 4.400 -7.542 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.321 3.945 -9.695 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.951 3.830 -10.327 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.524 6.141 -9.066 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.074 7.519 -10.025 1.00 0.00 H new ATOM 277 N LYS A 20 -7.238 1.405 -9.086 1.00 0.00 N ATOM 278 CA LYS A 20 -6.320 0.276 -9.180 1.00 0.00 C ATOM 279 C LYS A 20 -4.894 0.754 -9.434 1.00 0.00 C ATOM 280 O LYS A 20 -4.624 1.440 -10.421 1.00 0.00 O ATOM 281 CB LYS A 20 -6.758 -0.672 -10.298 1.00 0.00 C ATOM 282 CG LYS A 20 -6.195 -2.076 -10.160 1.00 0.00 C ATOM 283 CD LYS A 20 -6.501 -2.922 -11.385 1.00 0.00 C ATOM 284 CE LYS A 20 -6.248 -4.399 -11.120 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.578 -5.239 -12.304 1.00 0.00 N ATOM 0 H LYS A 20 -7.504 1.808 -9.985 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.342 -0.258 -8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.847 -0.726 -10.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.447 -0.258 -11.257 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.116 -2.024 -10.013 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.615 -2.552 -9.274 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.541 -2.777 -11.678 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.885 -2.590 -12.221 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.202 -4.546 -10.851 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.845 -4.723 -10.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.392 -6.238 -12.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.582 -5.119 -12.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.990 -4.948 -13.111 1.00 0.00 H new ATOM 299 N CYS A 21 -3.983 0.387 -8.539 1.00 0.00 N ATOM 300 CA CYS A 21 -2.584 0.778 -8.666 1.00 0.00 C ATOM 301 C CYS A 21 -2.000 0.284 -9.987 1.00 0.00 C ATOM 302 O CYS A 21 -2.305 -0.819 -10.439 1.00 0.00 O ATOM 303 CB CYS A 21 -1.769 0.222 -7.497 1.00 0.00 C ATOM 304 SG CYS A 21 -0.014 0.710 -7.514 1.00 0.00 S ATOM 0 H CYS A 21 -4.189 -0.181 -7.717 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.534 1.867 -8.650 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.219 0.557 -6.563 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.832 -0.866 -7.509 1.00 0.00 H new ATOM 0 HG CYS A 21 0.209 1.494 -8.527 1.00 0.00 H new ATOM 309 N SER A 22 -1.158 1.110 -10.600 1.00 0.00 N ATOM 310 CA SER A 22 -0.534 0.760 -11.871 1.00 0.00 C ATOM 311 C SER A 22 0.913 0.321 -11.662 1.00 0.00 C ATOM 312 O SER A 22 1.736 0.401 -12.574 1.00 0.00 O ATOM 313 CB SER A 22 -0.584 1.949 -12.833 1.00 0.00 C ATOM 314 OG SER A 22 -0.266 1.549 -14.155 1.00 0.00 O ATOM 0 H SER A 22 -0.892 2.026 -10.237 1.00 0.00 H new ATOM 0 HA SER A 22 -1.090 -0.072 -12.304 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.579 2.395 -12.814 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.116 2.717 -12.504 1.00 0.00 H new ATOM 0 HG SER A 22 0.554 1.012 -14.146 1.00 0.00 H new ATOM 320 N LYS A 23 1.215 -0.142 -10.455 1.00 0.00 N ATOM 321 CA LYS A 23 2.561 -0.596 -10.124 1.00 0.00 C ATOM 322 C LYS A 23 2.540 -2.029 -9.603 1.00 0.00 C ATOM 323 O LYS A 23 3.263 -2.893 -10.101 1.00 0.00 O ATOM 324 CB LYS A 23 3.190 0.329 -9.079 1.00 0.00 C ATOM 325 CG LYS A 23 4.548 -0.143 -8.589 1.00 0.00 C ATOM 326 CD LYS A 23 5.650 0.209 -9.574 1.00 0.00 C ATOM 327 CE LYS A 23 7.021 -0.174 -9.037 1.00 0.00 C ATOM 328 NZ LYS A 23 7.995 -0.426 -10.135 1.00 0.00 N ATOM 0 H LYS A 23 0.546 -0.213 -9.688 1.00 0.00 H new ATOM 0 HA LYS A 23 3.161 -0.568 -11.034 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.293 1.327 -9.504 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.515 0.414 -8.227 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.765 0.311 -7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.526 -1.222 -8.437 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.472 -0.304 -10.519 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.625 1.279 -9.782 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.395 0.623 -8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.932 -1.067 -8.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.917 -0.684 -9.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.650 -1.204 -10.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.099 0.434 -10.711 1.00 0.00 H new ATOM 342 N CYS A 24 1.705 -2.276 -8.598 1.00 0.00 N ATOM 343 CA CYS A 24 1.588 -3.605 -8.010 1.00 0.00 C ATOM 344 C CYS A 24 0.275 -4.267 -8.418 1.00 0.00 C ATOM 345 O CYS A 24 0.249 -5.437 -8.798 1.00 0.00 O ATOM 346 CB CYS A 24 1.677 -3.520 -6.485 1.00 0.00 C ATOM 347 SG CYS A 24 0.209 -2.787 -5.695 1.00 0.00 S ATOM 0 H CYS A 24 1.100 -1.573 -8.174 1.00 0.00 H new ATOM 0 HA CYS A 24 2.412 -4.214 -8.382 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.830 -4.522 -6.084 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.554 -2.931 -6.215 1.00 0.00 H new ATOM 0 HG CYS A 24 0.556 -1.718 -5.042 1.00 0.00 H new ATOM 352 N GLY A 25 -0.814 -3.508 -8.338 1.00 0.00 N ATOM 353 CA GLY A 25 -2.115 -4.037 -8.702 1.00 0.00 C ATOM 354 C GLY A 25 -3.022 -4.222 -7.501 1.00 0.00 C ATOM 355 O GLY A 25 -3.710 -5.237 -7.385 1.00 0.00 O ATOM 0 H GLY A 25 -0.818 -2.536 -8.028 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.592 -3.363 -9.413 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.986 -4.994 -9.207 1.00 0.00 H new ATOM 359 N ILE A 26 -3.023 -3.241 -6.606 1.00 0.00 N ATOM 360 CA ILE A 26 -3.852 -3.300 -5.408 1.00 0.00 C ATOM 361 C ILE A 26 -4.946 -2.239 -5.443 1.00 0.00 C ATOM 362 O ILE A 26 -4.852 -1.261 -6.185 1.00 0.00 O ATOM 363 CB ILE A 26 -3.011 -3.113 -4.132 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.806 -3.556 -2.902 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.576 -1.662 -3.993 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.999 -3.539 -1.622 1.00 0.00 C ATOM 0 H ILE A 26 -2.459 -2.395 -6.687 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.310 -4.289 -5.390 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.119 -3.734 -4.208 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.672 -2.904 -2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.186 -4.564 -3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.982 -1.545 -3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.977 -1.377 -4.858 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.457 -1.022 -3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.626 -3.864 -0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.148 -4.213 -1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.641 -2.527 -1.431 1.00 0.00 H new ATOM 378 N ILE A 27 -5.982 -2.438 -4.635 1.00 0.00 N ATOM 379 CA ILE A 27 -7.093 -1.496 -4.572 1.00 0.00 C ATOM 380 C ILE A 27 -6.906 -0.502 -3.431 1.00 0.00 C ATOM 381 O ILE A 27 -6.781 -0.890 -2.269 1.00 0.00 O ATOM 382 CB ILE A 27 -8.438 -2.223 -4.390 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.668 -3.212 -5.535 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.578 -1.218 -4.314 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.895 -2.544 -6.873 1.00 0.00 C ATOM 0 H ILE A 27 -6.075 -3.243 -4.015 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.106 -0.959 -5.520 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.408 -2.781 -3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.806 -3.875 -5.610 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.530 -3.836 -5.298 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.522 -1.748 -4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.418 -0.550 -3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.611 -0.635 -5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.051 -3.305 -7.638 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.774 -1.902 -6.815 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.024 -1.943 -7.132 1.00 0.00 H new ATOM 397 N PHE A 28 -6.891 0.783 -3.769 1.00 0.00 N ATOM 398 CA PHE A 28 -6.721 1.834 -2.773 1.00 0.00 C ATOM 399 C PHE A 28 -7.621 3.027 -3.082 1.00 0.00 C ATOM 400 O PHE A 28 -8.024 3.234 -4.227 1.00 0.00 O ATOM 401 CB PHE A 28 -5.259 2.284 -2.720 1.00 0.00 C ATOM 402 CG PHE A 28 -4.827 3.062 -3.930 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.312 2.412 -5.040 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.934 4.443 -3.956 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.914 3.125 -6.155 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.538 5.161 -5.069 1.00 0.00 C ATOM 407 CZ PHE A 28 -4.026 4.501 -6.169 1.00 0.00 C ATOM 0 H PHE A 28 -6.995 1.122 -4.726 1.00 0.00 H new ATOM 0 HA PHE A 28 -7.005 1.429 -1.802 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.108 2.896 -1.831 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.621 1.407 -2.615 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.221 1.336 -5.034 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -5.331 4.964 -3.098 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.516 2.606 -7.015 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.629 6.237 -5.078 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.714 5.060 -7.039 1.00 0.00 H new ATOM 417 N ILE A 29 -7.932 3.808 -2.052 1.00 0.00 N ATOM 418 CA ILE A 29 -8.783 4.980 -2.213 1.00 0.00 C ATOM 419 C ILE A 29 -7.954 6.226 -2.505 1.00 0.00 C ATOM 420 O ILE A 29 -6.936 6.472 -1.857 1.00 0.00 O ATOM 421 CB ILE A 29 -9.640 5.229 -0.958 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.408 3.962 -0.578 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.600 6.386 -1.194 1.00 0.00 C ATOM 424 CD1 ILE A 29 -11.498 3.598 -1.561 1.00 0.00 C ATOM 0 H ILE A 29 -7.607 3.650 -1.098 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.441 4.779 -3.058 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.980 5.492 -0.132 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.707 3.131 -0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.850 4.097 0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.199 6.550 -0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.033 7.289 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.257 6.149 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.000 2.690 -1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.221 4.411 -1.620 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.060 3.430 -2.545 1.00 0.00 H new ATOM 623 N PRO A 40 -1.319 6.428 -10.948 1.00 0.00 N ATOM 624 CA PRO A 40 -2.052 5.916 -9.786 1.00 0.00 C ATOM 625 C PRO A 40 -1.263 4.859 -9.022 1.00 0.00 C ATOM 626 O PRO A 40 -1.309 3.675 -9.355 1.00 0.00 O ATOM 627 CB PRO A 40 -3.310 5.301 -10.404 1.00 0.00 C ATOM 628 CG PRO A 40 -2.916 4.950 -11.797 1.00 0.00 C ATOM 629 CD PRO A 40 -1.919 5.993 -12.221 1.00 0.00 C ATOM 0 HA PRO A 40 -2.257 6.699 -9.056 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.633 4.419 -9.850 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.141 6.006 -10.394 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.479 3.952 -11.839 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.782 4.947 -12.458 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.171 5.582 -12.898 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.400 6.821 -12.742 1.00 0.00 H new ATOM 637 N MET A 41 -0.539 5.294 -7.996 1.00 0.00 N ATOM 638 CA MET A 41 0.260 4.383 -7.184 1.00 0.00 C ATOM 639 C MET A 41 -0.231 4.372 -5.739 1.00 0.00 C ATOM 640 O MET A 41 -0.509 5.421 -5.159 1.00 0.00 O ATOM 641 CB MET A 41 1.735 4.785 -7.231 1.00 0.00 C ATOM 642 CG MET A 41 2.458 4.300 -8.477 1.00 0.00 C ATOM 643 SD MET A 41 4.179 4.832 -8.533 1.00 0.00 S ATOM 644 CE MET A 41 5.018 3.313 -8.086 1.00 0.00 C ATOM 0 H MET A 41 -0.489 6.271 -7.707 1.00 0.00 H new ATOM 0 HA MET A 41 0.152 3.379 -7.594 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.809 5.871 -7.178 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.240 4.388 -6.350 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.417 3.211 -8.516 1.00 0.00 H new ATOM 0 HG3 MET A 41 1.939 4.670 -9.361 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.406 3.397 -7.071 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.316 2.481 -8.139 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.843 3.136 -8.776 1.00 0.00 H new ATOM 654 N CYS A 42 -0.334 3.178 -5.164 1.00 0.00 N ATOM 655 CA CYS A 42 -0.791 3.030 -3.788 1.00 0.00 C ATOM 656 C CYS A 42 0.270 3.518 -2.806 1.00 0.00 C ATOM 657 O CYS A 42 1.462 3.517 -3.114 1.00 0.00 O ATOM 658 CB CYS A 42 -1.135 1.567 -3.498 1.00 0.00 C ATOM 659 SG CYS A 42 0.299 0.444 -3.535 1.00 0.00 S ATOM 0 H CYS A 42 -0.107 2.299 -5.630 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.686 3.640 -3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.607 1.504 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.869 1.226 -4.228 1.00 0.00 H new ATOM 0 HG CYS A 42 0.987 0.655 -4.617 1.00 0.00 H new ATOM 664 N GLU A 43 -0.172 3.934 -1.624 1.00 0.00 N ATOM 665 CA GLU A 43 0.740 4.425 -0.597 1.00 0.00 C ATOM 666 C GLU A 43 2.022 3.597 -0.567 1.00 0.00 C ATOM 667 O GLU A 43 3.125 4.141 -0.507 1.00 0.00 O ATOM 668 CB GLU A 43 0.065 4.391 0.775 1.00 0.00 C ATOM 669 CG GLU A 43 -1.063 5.397 0.924 1.00 0.00 C ATOM 670 CD GLU A 43 -1.287 5.813 2.365 1.00 0.00 C ATOM 671 OE1 GLU A 43 -0.364 5.628 3.186 1.00 0.00 O ATOM 672 OE2 GLU A 43 -2.385 6.323 2.672 1.00 0.00 O ATOM 0 H GLU A 43 -1.155 3.941 -1.353 1.00 0.00 H new ATOM 0 HA GLU A 43 0.999 5.455 -0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.327 3.390 0.953 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.814 4.581 1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.839 6.280 0.326 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.983 4.968 0.527 1.00 0.00 H new ATOM 679 N LYS A 44 1.868 2.278 -0.608 1.00 0.00 N ATOM 680 CA LYS A 44 3.011 1.373 -0.586 1.00 0.00 C ATOM 681 C LYS A 44 3.990 1.705 -1.708 1.00 0.00 C ATOM 682 O LYS A 44 5.118 2.129 -1.456 1.00 0.00 O ATOM 683 CB LYS A 44 2.542 -0.078 -0.718 1.00 0.00 C ATOM 684 CG LYS A 44 3.680 -1.082 -0.780 1.00 0.00 C ATOM 685 CD LYS A 44 3.170 -2.485 -1.063 1.00 0.00 C ATOM 686 CE LYS A 44 3.046 -2.742 -2.557 1.00 0.00 C ATOM 687 NZ LYS A 44 2.749 -4.171 -2.852 1.00 0.00 N ATOM 0 H LYS A 44 0.962 1.812 -0.657 1.00 0.00 H new ATOM 0 HA LYS A 44 3.523 1.498 0.368 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.899 -0.322 0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.934 -0.174 -1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.385 -0.787 -1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.224 -1.075 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.848 -3.216 -0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.199 -2.623 -0.587 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.256 -2.114 -2.969 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.973 -2.454 -3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.672 -4.304 -3.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.515 -4.768 -2.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.852 -4.440 -2.400 1.00 0.00 H new ATOM 701 N CYS A 45 3.551 1.512 -2.947 1.00 0.00 N ATOM 702 CA CYS A 45 4.387 1.792 -4.108 1.00 0.00 C ATOM 703 C CYS A 45 4.956 3.207 -4.040 1.00 0.00 C ATOM 704 O CYS A 45 6.158 3.412 -4.206 1.00 0.00 O ATOM 705 CB CYS A 45 3.582 1.616 -5.397 1.00 0.00 C ATOM 706 SG CYS A 45 3.071 -0.102 -5.726 1.00 0.00 S ATOM 0 H CYS A 45 2.620 1.162 -3.173 1.00 0.00 H new ATOM 0 HA CYS A 45 5.216 1.085 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.693 2.245 -5.346 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.178 1.974 -6.237 1.00 0.00 H new ATOM 0 HG CYS A 45 1.916 -0.104 -6.323 1.00 0.00 H new ATOM 711 N ARG A 46 4.083 4.178 -3.794 1.00 0.00 N ATOM 712 CA ARG A 46 4.497 5.573 -3.705 1.00 0.00 C ATOM 713 C ARG A 46 5.846 5.696 -3.001 1.00 0.00 C ATOM 714 O ARG A 46 6.803 6.233 -3.559 1.00 0.00 O ATOM 715 CB ARG A 46 3.444 6.394 -2.959 1.00 0.00 C ATOM 716 CG ARG A 46 2.219 6.720 -3.797 1.00 0.00 C ATOM 717 CD ARG A 46 1.604 8.050 -3.392 1.00 0.00 C ATOM 718 NE ARG A 46 1.070 8.014 -2.033 1.00 0.00 N ATOM 719 CZ ARG A 46 0.908 9.096 -1.278 1.00 0.00 C ATOM 720 NH1 ARG A 46 1.236 10.291 -1.748 1.00 0.00 N ATOM 721 NH2 ARG A 46 0.416 8.982 -0.051 1.00 0.00 N ATOM 0 H ARG A 46 3.085 4.024 -3.653 1.00 0.00 H new ATOM 0 HA ARG A 46 4.598 5.961 -4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.130 5.846 -2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.897 7.324 -2.616 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.496 6.752 -4.851 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.479 5.927 -3.686 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.357 8.835 -3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.806 8.308 -4.088 1.00 0.00 H new ATOM 0 HE ARG A 46 0.807 7.109 -1.642 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.614 10.382 -2.691 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.111 11.120 -1.167 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.162 8.064 0.313 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.292 9.813 0.528 1.00 0.00 H new