USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=10 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 -172:sc= -1.11 USER MOD Set 1.2: A 24 CYS SG : rot 170:sc= -2.16! USER MOD Set 1.3: A 42 CYS SG : rot -125:sc= 1.07 USER MOD Set 1.4: A 45 CYS SG : rot 84:sc= -1.06 USER MOD Single : A 18 SER OG : rot 34:sc= 0.0282 USER MOD Single : A 19 GLN : amide:sc= -0.235 X(o=-0.24,f=-0.43) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0134 (180deg=-0.245) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.0122 (180deg=-0.185) USER MOD Single : A 41 MET CE :methyl -138:sc= -2.95 (180deg=-7.3!) USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= -0.0591 (180deg=-0.388) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.359 4.532 -5.038 1.00 0.00 N ATOM 250 CA SER A 18 -11.276 3.555 -5.025 1.00 0.00 C ATOM 251 C SER A 18 -10.667 3.399 -6.415 1.00 0.00 C ATOM 252 O SER A 18 -11.384 3.263 -7.405 1.00 0.00 O ATOM 253 CB SER A 18 -11.787 2.202 -4.525 1.00 0.00 C ATOM 254 OG SER A 18 -12.245 2.292 -3.187 1.00 0.00 O ATOM 0 HA SER A 18 -10.503 3.917 -4.347 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.597 1.856 -5.167 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.990 1.462 -4.591 1.00 0.00 H new ATOM 0 HG SER A 18 -12.642 3.175 -3.036 1.00 0.00 H new ATOM 260 N GLN A 19 -9.340 3.422 -6.478 1.00 0.00 N ATOM 261 CA GLN A 19 -8.634 3.284 -7.747 1.00 0.00 C ATOM 262 C GLN A 19 -7.683 2.092 -7.714 1.00 0.00 C ATOM 263 O GLN A 19 -7.270 1.642 -6.645 1.00 0.00 O ATOM 264 CB GLN A 19 -7.856 4.563 -8.063 1.00 0.00 C ATOM 265 CG GLN A 19 -7.485 4.702 -9.530 1.00 0.00 C ATOM 266 CD GLN A 19 -8.698 4.768 -10.436 1.00 0.00 C ATOM 267 OE1 GLN A 19 -9.681 5.443 -10.128 1.00 0.00 O ATOM 268 NE2 GLN A 19 -8.637 4.065 -11.561 1.00 0.00 N ATOM 0 H GLN A 19 -8.732 3.535 -5.667 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.374 3.114 -8.529 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.453 5.425 -7.765 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.946 4.583 -7.463 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.886 5.603 -9.665 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.862 3.858 -9.825 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.803 3.519 -11.777 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.424 4.071 -12.209 1.00 0.00 H new ATOM 277 N LYS A 20 -7.340 1.583 -8.892 1.00 0.00 N ATOM 278 CA LYS A 20 -6.438 0.443 -9.000 1.00 0.00 C ATOM 279 C LYS A 20 -5.024 0.899 -9.349 1.00 0.00 C ATOM 280 O LYS A 20 -4.826 1.690 -10.271 1.00 0.00 O ATOM 281 CB LYS A 20 -6.945 -0.537 -10.061 1.00 0.00 C ATOM 282 CG LYS A 20 -6.109 -1.800 -10.172 1.00 0.00 C ATOM 283 CD LYS A 20 -6.643 -2.904 -9.275 1.00 0.00 C ATOM 284 CE LYS A 20 -6.184 -4.275 -9.745 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.850 -4.679 -11.014 1.00 0.00 N ATOM 0 H LYS A 20 -7.674 1.942 -9.786 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.411 -0.060 -8.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.974 -0.812 -9.828 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.961 -0.036 -11.029 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.102 -2.143 -11.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.076 -1.579 -9.902 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.306 -2.738 -8.252 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.732 -2.869 -9.262 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.104 -4.266 -9.889 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.397 -5.014 -8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.773 -5.709 -11.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.854 -4.409 -10.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.390 -4.202 -11.815 1.00 0.00 H new ATOM 299 N CYS A 21 -4.045 0.393 -8.607 1.00 0.00 N ATOM 300 CA CYS A 21 -2.649 0.747 -8.838 1.00 0.00 C ATOM 301 C CYS A 21 -2.132 0.109 -10.124 1.00 0.00 C ATOM 302 O CYS A 21 -2.708 -0.857 -10.625 1.00 0.00 O ATOM 303 CB CYS A 21 -1.787 0.307 -7.654 1.00 0.00 C ATOM 304 SG CYS A 21 -0.047 0.835 -7.764 1.00 0.00 S ATOM 0 H CYS A 21 -4.192 -0.264 -7.840 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.587 1.830 -8.941 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.219 0.705 -6.736 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.822 -0.780 -7.577 1.00 0.00 H new ATOM 0 HG CYS A 21 0.639 0.270 -6.815 1.00 0.00 H new ATOM 309 N SER A 22 -1.041 0.655 -10.652 1.00 0.00 N ATOM 310 CA SER A 22 -0.447 0.141 -11.881 1.00 0.00 C ATOM 311 C SER A 22 0.910 -0.498 -11.602 1.00 0.00 C ATOM 312 O SER A 22 1.370 -1.358 -12.353 1.00 0.00 O ATOM 313 CB SER A 22 -0.293 1.265 -12.907 1.00 0.00 C ATOM 314 OG SER A 22 0.341 0.798 -14.085 1.00 0.00 O ATOM 0 H SER A 22 -0.551 1.453 -10.248 1.00 0.00 H new ATOM 0 HA SER A 22 -1.112 -0.622 -12.286 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.273 1.672 -13.155 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.290 2.079 -12.475 1.00 0.00 H new ATOM 0 HG SER A 22 0.426 1.535 -14.725 1.00 0.00 H new ATOM 320 N LYS A 23 1.546 -0.072 -10.517 1.00 0.00 N ATOM 321 CA LYS A 23 2.850 -0.601 -10.136 1.00 0.00 C ATOM 322 C LYS A 23 2.726 -2.030 -9.615 1.00 0.00 C ATOM 323 O LYS A 23 3.405 -2.938 -10.096 1.00 0.00 O ATOM 324 CB LYS A 23 3.493 0.288 -9.068 1.00 0.00 C ATOM 325 CG LYS A 23 4.780 -0.281 -8.497 1.00 0.00 C ATOM 326 CD LYS A 23 5.984 0.115 -9.335 1.00 0.00 C ATOM 327 CE LYS A 23 7.283 -0.362 -8.704 1.00 0.00 C ATOM 328 NZ LYS A 23 7.563 0.333 -7.417 1.00 0.00 N ATOM 0 H LYS A 23 1.179 0.639 -9.885 1.00 0.00 H new ATOM 0 HA LYS A 23 3.484 -0.609 -11.023 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.699 1.268 -9.499 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.781 0.439 -8.257 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.914 0.074 -7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.709 -1.368 -8.450 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.887 -0.307 -10.335 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.010 1.199 -9.448 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.230 -1.437 -8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.107 -0.190 -9.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.551 0.164 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.406 1.355 -7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.928 -0.033 -6.679 1.00 0.00 H new ATOM 342 N CYS A 24 1.854 -2.223 -8.631 1.00 0.00 N ATOM 343 CA CYS A 24 1.640 -3.541 -8.046 1.00 0.00 C ATOM 344 C CYS A 24 0.306 -4.126 -8.499 1.00 0.00 C ATOM 345 O CYS A 24 0.228 -5.289 -8.894 1.00 0.00 O ATOM 346 CB CYS A 24 1.681 -3.457 -6.519 1.00 0.00 C ATOM 347 SG CYS A 24 0.234 -2.634 -5.780 1.00 0.00 S ATOM 0 H CYS A 24 1.284 -1.483 -8.222 1.00 0.00 H new ATOM 0 HA CYS A 24 2.440 -4.198 -8.388 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.759 -4.465 -6.112 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.582 -2.922 -6.219 1.00 0.00 H new ATOM 0 HG CYS A 24 0.253 -2.798 -4.491 1.00 0.00 H new ATOM 352 N GLY A 25 -0.743 -3.311 -8.437 1.00 0.00 N ATOM 353 CA GLY A 25 -2.060 -3.765 -8.844 1.00 0.00 C ATOM 354 C GLY A 25 -2.960 -4.067 -7.661 1.00 0.00 C ATOM 355 O GLY A 25 -3.601 -5.117 -7.612 1.00 0.00 O ATOM 0 H GLY A 25 -0.704 -2.345 -8.112 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.527 -3.002 -9.467 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.959 -4.660 -9.458 1.00 0.00 H new ATOM 359 N ILE A 26 -3.007 -3.144 -6.706 1.00 0.00 N ATOM 360 CA ILE A 26 -3.834 -3.317 -5.518 1.00 0.00 C ATOM 361 C ILE A 26 -4.897 -2.227 -5.425 1.00 0.00 C ATOM 362 O ILE A 26 -4.759 -1.159 -6.022 1.00 0.00 O ATOM 363 CB ILE A 26 -2.985 -3.302 -4.234 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.811 -3.797 -3.044 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.451 -1.902 -3.969 1.00 0.00 C ATOM 366 CD1 ILE A 26 -3.035 -3.840 -1.746 1.00 0.00 C ATOM 0 H ILE A 26 -2.483 -2.270 -6.732 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.320 -4.288 -5.610 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.137 -3.974 -4.368 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.678 -3.148 -2.918 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.190 -4.795 -3.265 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.853 -1.907 -3.058 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.832 -1.584 -4.808 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.285 -1.211 -3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.683 -4.200 -0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.183 -4.512 -1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.679 -2.839 -1.502 1.00 0.00 H new ATOM 378 N ILE A 27 -5.955 -2.504 -4.671 1.00 0.00 N ATOM 379 CA ILE A 27 -7.040 -1.546 -4.497 1.00 0.00 C ATOM 380 C ILE A 27 -6.747 -0.586 -3.349 1.00 0.00 C ATOM 381 O ILE A 27 -6.533 -1.009 -2.212 1.00 0.00 O ATOM 382 CB ILE A 27 -8.380 -2.255 -4.230 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.762 -3.139 -5.419 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.473 -1.235 -3.949 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.913 -2.374 -6.716 1.00 0.00 C ATOM 0 H ILE A 27 -6.084 -3.384 -4.171 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.116 -0.983 -5.427 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.268 -2.890 -3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.002 -3.910 -5.547 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.699 -3.649 -5.196 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.414 -1.752 -3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.203 -0.645 -3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.586 -0.576 -4.810 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.184 -3.063 -7.516 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.693 -1.621 -6.606 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.970 -1.886 -6.962 1.00 0.00 H new ATOM 397 N PHE A 28 -6.741 0.707 -3.653 1.00 0.00 N ATOM 398 CA PHE A 28 -6.476 1.728 -2.646 1.00 0.00 C ATOM 399 C PHE A 28 -7.339 2.964 -2.883 1.00 0.00 C ATOM 400 O PHE A 28 -7.989 3.089 -3.921 1.00 0.00 O ATOM 401 CB PHE A 28 -4.996 2.116 -2.660 1.00 0.00 C ATOM 402 CG PHE A 28 -4.586 2.874 -3.890 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.683 4.255 -3.932 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.104 2.206 -5.004 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.308 4.956 -5.063 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.726 2.900 -6.137 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.828 4.277 -6.167 1.00 0.00 C ATOM 0 H PHE A 28 -6.917 1.073 -4.589 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.727 1.313 -1.670 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.779 2.722 -1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.391 1.213 -2.581 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.056 4.790 -3.071 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.023 1.129 -4.986 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.390 6.033 -5.084 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.351 2.367 -6.998 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.533 4.822 -7.051 1.00 0.00 H new ATOM 417 N ILE A 29 -7.340 3.872 -1.913 1.00 0.00 N ATOM 418 CA ILE A 29 -8.123 5.097 -2.016 1.00 0.00 C ATOM 419 C ILE A 29 -7.278 6.244 -2.562 1.00 0.00 C ATOM 420 O ILE A 29 -6.149 6.460 -2.123 1.00 0.00 O ATOM 421 CB ILE A 29 -8.707 5.509 -0.652 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.574 4.383 -0.084 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.515 6.791 -0.787 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.786 4.067 -0.933 1.00 0.00 C ATOM 0 H ILE A 29 -6.808 3.783 -1.047 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.942 4.891 -2.705 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.884 5.693 0.039 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.967 3.484 0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.904 4.659 0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.921 7.069 0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.871 7.590 -1.153 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.333 6.633 -1.490 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.354 3.260 -0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.415 4.954 -1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.463 3.760 -1.928 1.00 0.00 H new ATOM 623 N PRO A 40 -1.223 6.651 -11.112 1.00 0.00 N ATOM 624 CA PRO A 40 -1.935 5.928 -10.054 1.00 0.00 C ATOM 625 C PRO A 40 -1.031 4.949 -9.313 1.00 0.00 C ATOM 626 O PRO A 40 -0.618 3.930 -9.867 1.00 0.00 O ATOM 627 CB PRO A 40 -3.031 5.176 -10.813 1.00 0.00 C ATOM 628 CG PRO A 40 -2.494 5.017 -12.194 1.00 0.00 C ATOM 629 CD PRO A 40 -1.660 6.239 -12.457 1.00 0.00 C ATOM 0 HA PRO A 40 -2.316 6.601 -9.285 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.238 4.209 -10.355 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.967 5.735 -10.814 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.895 4.110 -12.278 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.303 4.933 -12.920 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.812 6.015 -13.104 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.238 7.021 -12.949 1.00 0.00 H new ATOM 637 N MET A 41 -0.729 5.263 -8.058 1.00 0.00 N ATOM 638 CA MET A 41 0.125 4.408 -7.241 1.00 0.00 C ATOM 639 C MET A 41 -0.412 4.306 -5.817 1.00 0.00 C ATOM 640 O MET A 41 -0.814 5.306 -5.220 1.00 0.00 O ATOM 641 CB MET A 41 1.556 4.950 -7.221 1.00 0.00 C ATOM 642 CG MET A 41 2.347 4.620 -8.476 1.00 0.00 C ATOM 643 SD MET A 41 4.100 5.014 -8.316 1.00 0.00 S ATOM 644 CE MET A 41 4.807 3.372 -8.211 1.00 0.00 C ATOM 0 H MET A 41 -1.062 6.103 -7.584 1.00 0.00 H new ATOM 0 HA MET A 41 0.128 3.411 -7.682 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.524 6.032 -7.095 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.078 4.543 -6.355 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.236 3.560 -8.702 1.00 0.00 H new ATOM 0 HG3 MET A 41 1.930 5.171 -9.319 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.582 3.358 -7.445 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.027 2.656 -7.951 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.242 3.101 -9.173 1.00 0.00 H new ATOM 654 N CYS A 42 -0.416 3.092 -5.277 1.00 0.00 N ATOM 655 CA CYS A 42 -0.904 2.858 -3.923 1.00 0.00 C ATOM 656 C CYS A 42 0.125 3.306 -2.889 1.00 0.00 C ATOM 657 O CYS A 42 1.330 3.180 -3.104 1.00 0.00 O ATOM 658 CB CYS A 42 -1.231 1.377 -3.725 1.00 0.00 C ATOM 659 SG CYS A 42 0.219 0.278 -3.803 1.00 0.00 S ATOM 0 H CYS A 42 -0.087 2.254 -5.757 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.812 3.445 -3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.718 1.250 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.948 1.069 -4.486 1.00 0.00 H new ATOM 0 HG CYS A 42 0.014 -0.648 -4.692 1.00 0.00 H new ATOM 664 N GLU A 43 -0.360 3.828 -1.767 1.00 0.00 N ATOM 665 CA GLU A 43 0.518 4.294 -0.700 1.00 0.00 C ATOM 666 C GLU A 43 1.783 3.443 -0.625 1.00 0.00 C ATOM 667 O GLU A 43 2.896 3.968 -0.581 1.00 0.00 O ATOM 668 CB GLU A 43 -0.213 4.260 0.644 1.00 0.00 C ATOM 669 CG GLU A 43 -1.516 5.042 0.648 1.00 0.00 C ATOM 670 CD GLU A 43 -2.706 4.192 0.246 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.502 3.174 -0.448 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.842 4.547 0.625 1.00 0.00 O ATOM 0 H GLU A 43 -1.355 3.939 -1.573 1.00 0.00 H new ATOM 0 HA GLU A 43 0.805 5.322 -0.924 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.420 3.223 0.909 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.444 4.661 1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.687 5.452 1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.430 5.887 -0.035 1.00 0.00 H new ATOM 679 N LYS A 44 1.603 2.127 -0.611 1.00 0.00 N ATOM 680 CA LYS A 44 2.727 1.202 -0.542 1.00 0.00 C ATOM 681 C LYS A 44 3.778 1.542 -1.594 1.00 0.00 C ATOM 682 O LYS A 44 4.956 1.709 -1.279 1.00 0.00 O ATOM 683 CB LYS A 44 2.243 -0.237 -0.736 1.00 0.00 C ATOM 684 CG LYS A 44 3.352 -1.270 -0.640 1.00 0.00 C ATOM 685 CD LYS A 44 2.833 -2.598 -0.113 1.00 0.00 C ATOM 686 CE LYS A 44 2.019 -3.335 -1.165 1.00 0.00 C ATOM 687 NZ LYS A 44 2.854 -3.743 -2.328 1.00 0.00 N ATOM 0 H LYS A 44 0.688 1.677 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 44 3.182 1.296 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.484 -0.460 0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.763 -0.322 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.799 -1.417 -1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.140 -0.900 0.016 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.672 -3.219 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.217 -2.425 0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.563 -4.218 -0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.206 -2.696 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.370 -4.498 -2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.003 -2.925 -2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.773 -4.092 -1.990 1.00 0.00 H new ATOM 701 N CYS A 45 3.343 1.646 -2.846 1.00 0.00 N ATOM 702 CA CYS A 45 4.245 1.968 -3.945 1.00 0.00 C ATOM 703 C CYS A 45 4.696 3.424 -3.869 1.00 0.00 C ATOM 704 O CYS A 45 5.890 3.718 -3.925 1.00 0.00 O ATOM 705 CB CYS A 45 3.560 1.704 -5.287 1.00 0.00 C ATOM 706 SG CYS A 45 3.165 -0.049 -5.588 1.00 0.00 S ATOM 0 H CYS A 45 2.371 1.512 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 45 5.124 1.329 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.640 2.286 -5.334 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.205 2.063 -6.089 1.00 0.00 H new ATOM 0 HG CYS A 45 2.031 -0.341 -5.024 1.00 0.00 H new ATOM 711 N ARG A 46 3.733 4.330 -3.742 1.00 0.00 N ATOM 712 CA ARG A 46 4.031 5.755 -3.659 1.00 0.00 C ATOM 713 C ARG A 46 5.321 5.997 -2.881 1.00 0.00 C ATOM 714 O ARG A 46 6.297 6.517 -3.421 1.00 0.00 O ATOM 715 CB ARG A 46 2.873 6.502 -2.994 1.00 0.00 C ATOM 716 CG ARG A 46 1.642 6.627 -3.876 1.00 0.00 C ATOM 717 CD ARG A 46 0.480 7.259 -3.125 1.00 0.00 C ATOM 718 NE ARG A 46 -0.653 7.536 -4.003 1.00 0.00 N ATOM 719 CZ ARG A 46 -0.756 8.632 -4.747 1.00 0.00 C ATOM 720 NH1 ARG A 46 0.203 9.548 -4.719 1.00 0.00 N ATOM 721 NH2 ARG A 46 -1.818 8.813 -5.521 1.00 0.00 N ATOM 0 H ARG A 46 2.740 4.103 -3.694 1.00 0.00 H new ATOM 0 HA ARG A 46 4.163 6.132 -4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.599 5.985 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.210 7.499 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.881 7.229 -4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.350 5.641 -4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.162 6.594 -2.322 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.812 8.186 -2.658 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.407 6.850 -4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.021 9.412 -4.126 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.122 10.389 -5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.557 8.110 -5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.896 9.655 -6.092 1.00 0.00 H new