USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 Single : A 1 GLY N :NH3+ -112:sc= 0.0965 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 86:sc= 1.09 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.0016 X(o=-0.0016,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.091 -6.210 1.354 1.00 0.00 N ATOM 2 CA GLY A 1 -20.972 -5.484 0.779 1.00 0.00 C ATOM 3 C GLY A 1 -19.641 -6.129 1.172 1.00 0.00 C ATOM 4 O GLY A 1 -19.584 -6.922 2.111 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.630 -6.675 0.596 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.735 -6.928 2.017 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.711 -5.547 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.065 -5.466 -0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.993 -4.448 1.118 1.00 0.00 H new ATOM 8 N LEU A 2 -18.603 -5.764 0.434 1.00 0.00 N ATOM 9 CA LEU A 2 -17.287 -6.340 0.656 1.00 0.00 C ATOM 10 C LEU A 2 -16.228 -5.450 0.001 1.00 0.00 C ATOM 11 O LEU A 2 -15.293 -5.004 0.663 1.00 0.00 O ATOM 12 CB LEU A 2 -17.251 -7.793 0.177 1.00 0.00 C ATOM 13 CG LEU A 2 -15.876 -8.465 0.177 1.00 0.00 C ATOM 14 CD1 LEU A 2 -15.288 -8.512 1.588 1.00 0.00 C ATOM 15 CD2 LEU A 2 -15.946 -9.854 -0.461 1.00 0.00 C ATOM 0 H LEU A 2 -18.646 -5.077 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 2 -17.061 -6.374 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.920 -8.379 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.652 -7.831 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.202 -7.863 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.311 -8.994 1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.180 -7.497 1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.953 -9.078 2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.956 -10.310 -0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.640 -10.478 0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.291 -9.764 -1.491 1.00 0.00 H new ATOM 27 N PHE A 3 -16.411 -5.220 -1.290 1.00 0.00 N ATOM 28 CA PHE A 3 -15.448 -4.448 -2.056 1.00 0.00 C ATOM 29 C PHE A 3 -15.239 -3.065 -1.437 1.00 0.00 C ATOM 30 O PHE A 3 -14.124 -2.545 -1.433 1.00 0.00 O ATOM 31 CB PHE A 3 -16.027 -4.281 -3.464 1.00 0.00 C ATOM 32 CG PHE A 3 -15.148 -3.453 -4.403 1.00 0.00 C ATOM 33 CD1 PHE A 3 -13.942 -3.935 -4.806 1.00 0.00 C ATOM 34 CD2 PHE A 3 -15.573 -2.236 -4.836 1.00 0.00 C ATOM 35 CE1 PHE A 3 -13.126 -3.167 -5.678 1.00 0.00 C ATOM 36 CE2 PHE A 3 -14.757 -1.468 -5.708 1.00 0.00 C ATOM 37 CZ PHE A 3 -13.550 -1.950 -6.111 1.00 0.00 C ATOM 0 H PHE A 3 -17.212 -5.555 -1.825 1.00 0.00 H new ATOM 0 HA PHE A 3 -14.486 -4.960 -2.069 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -16.181 -5.267 -3.902 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.007 -3.809 -3.389 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.605 -4.902 -4.463 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.531 -1.854 -4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -12.168 -3.550 -5.997 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -15.094 -0.501 -6.051 1.00 0.00 H new ATOM 0 HZ PHE A 3 -12.929 -1.366 -6.774 1.00 0.00 H new ATOM 47 N GLY A 4 -16.328 -2.507 -0.928 1.00 0.00 N ATOM 48 CA GLY A 4 -16.271 -1.207 -0.282 1.00 0.00 C ATOM 49 C GLY A 4 -15.278 -1.216 0.882 1.00 0.00 C ATOM 50 O GLY A 4 -14.487 -0.288 1.036 1.00 0.00 O ATOM 0 H GLY A 4 -17.255 -2.932 -0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.979 -0.449 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.261 -0.934 0.082 1.00 0.00 H new ATOM 54 N LYS A 5 -15.354 -2.277 1.674 1.00 0.00 N ATOM 55 CA LYS A 5 -14.512 -2.392 2.853 1.00 0.00 C ATOM 56 C LYS A 5 -13.062 -2.615 2.418 1.00 0.00 C ATOM 57 O LYS A 5 -12.159 -1.916 2.873 1.00 0.00 O ATOM 58 CB LYS A 5 -15.047 -3.476 3.790 1.00 0.00 C ATOM 59 CG LYS A 5 -16.373 -3.047 4.423 1.00 0.00 C ATOM 60 CD LYS A 5 -16.948 -4.161 5.301 1.00 0.00 C ATOM 61 CE LYS A 5 -18.192 -3.682 6.051 1.00 0.00 C ATOM 62 NZ LYS A 5 -18.707 -4.751 6.934 1.00 0.00 N ATOM 0 H LYS A 5 -15.985 -3.064 1.522 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.534 -1.467 3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.188 -4.404 3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.315 -3.680 4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.220 -2.149 5.022 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.087 -2.791 3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.201 -5.022 4.683 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.194 -4.492 6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.950 -2.799 6.642 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.963 -3.388 5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.552 -4.410 7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.957 -5.583 6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -17.975 -5.013 7.625 1.00 0.00 H new ATOM 76 N LEU A 6 -12.885 -3.595 1.544 1.00 0.00 N ATOM 77 CA LEU A 6 -11.571 -3.874 0.989 1.00 0.00 C ATOM 78 C LEU A 6 -10.910 -2.559 0.570 1.00 0.00 C ATOM 79 O LEU A 6 -9.751 -2.311 0.896 1.00 0.00 O ATOM 80 CB LEU A 6 -11.674 -4.898 -0.143 1.00 0.00 C ATOM 81 CG LEU A 6 -11.968 -6.338 0.281 1.00 0.00 C ATOM 82 CD1 LEU A 6 -12.286 -7.213 -0.933 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.819 -6.910 1.114 1.00 0.00 C ATOM 0 H LEU A 6 -13.629 -4.206 1.207 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.928 -4.329 1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.457 -4.575 -0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.738 -4.888 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.854 -6.333 0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.491 -8.232 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.160 -6.816 -1.449 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.434 -7.216 -1.612 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.054 -7.935 1.402 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.902 -6.900 0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.682 -6.304 2.009 1.00 0.00 H new ATOM 95 N ILE A 7 -11.676 -1.751 -0.149 1.00 0.00 N ATOM 96 CA ILE A 7 -11.144 -0.526 -0.721 1.00 0.00 C ATOM 97 C ILE A 7 -10.768 0.437 0.408 1.00 0.00 C ATOM 98 O ILE A 7 -9.650 0.949 0.444 1.00 0.00 O ATOM 99 CB ILE A 7 -12.128 0.066 -1.731 1.00 0.00 C ATOM 100 CG1 ILE A 7 -12.121 -0.732 -3.036 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.846 1.552 -1.966 1.00 0.00 C ATOM 102 CD1 ILE A 7 -10.952 -0.312 -3.930 1.00 0.00 C ATOM 0 H ILE A 7 -12.662 -1.921 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.233 -0.732 -1.283 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.132 -0.009 -1.313 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.050 -1.797 -2.815 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -13.061 -0.579 -3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.560 1.948 -2.688 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.943 2.094 -1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.834 1.674 -2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.971 -0.895 -4.851 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.039 0.748 -4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.012 -0.490 -3.407 1.00 0.00 H new ATOM 114 N LYS A 8 -11.721 0.652 1.301 1.00 0.00 N ATOM 115 CA LYS A 8 -11.482 1.491 2.464 1.00 0.00 C ATOM 116 C LYS A 8 -10.136 1.116 3.089 1.00 0.00 C ATOM 117 O LYS A 8 -9.332 1.989 3.409 1.00 0.00 O ATOM 118 CB LYS A 8 -12.658 1.403 3.439 1.00 0.00 C ATOM 119 CG LYS A 8 -13.866 2.179 2.912 1.00 0.00 C ATOM 120 CD LYS A 8 -13.782 3.656 3.303 1.00 0.00 C ATOM 121 CE LYS A 8 -14.995 4.430 2.785 1.00 0.00 C ATOM 122 NZ LYS A 8 -14.898 5.858 3.160 1.00 0.00 N ATOM 0 H LYS A 8 -12.661 0.260 1.244 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.418 2.539 2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.931 0.359 3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.361 1.801 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.916 2.089 1.827 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.783 1.745 3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.725 3.746 4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.868 4.092 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.058 4.336 1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.909 4.002 3.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.730 6.369 2.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.861 5.943 4.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.035 6.267 2.748 1.00 0.00 H new ATOM 136 N LYS A 9 -9.933 -0.184 3.243 1.00 0.00 N ATOM 137 CA LYS A 9 -8.804 -0.679 4.012 1.00 0.00 C ATOM 138 C LYS A 9 -7.536 -0.595 3.159 1.00 0.00 C ATOM 139 O LYS A 9 -6.459 -0.292 3.671 1.00 0.00 O ATOM 140 CB LYS A 9 -9.093 -2.084 4.545 1.00 0.00 C ATOM 141 CG LYS A 9 -10.231 -2.058 5.567 1.00 0.00 C ATOM 142 CD LYS A 9 -9.725 -1.616 6.942 1.00 0.00 C ATOM 143 CE LYS A 9 -10.828 -1.731 7.995 1.00 0.00 C ATOM 144 NZ LYS A 9 -10.341 -1.258 9.310 1.00 0.00 N ATOM 0 H LYS A 9 -10.531 -0.910 2.848 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.640 -0.056 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.357 -2.744 3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.194 -2.494 5.006 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.013 -1.379 5.228 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.680 -3.049 5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.873 -2.230 7.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.373 -0.586 6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.694 -1.144 7.689 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.157 -2.767 8.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.102 -1.343 10.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.529 -1.835 9.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.049 -0.263 9.235 1.00 0.00 H new ATOM 158 N PHE A 10 -7.707 -0.866 1.874 1.00 0.00 N ATOM 159 CA PHE A 10 -6.568 -1.086 0.998 1.00 0.00 C ATOM 160 C PHE A 10 -6.772 -0.394 -0.351 1.00 0.00 C ATOM 161 O PHE A 10 -6.681 -1.030 -1.399 1.00 0.00 O ATOM 162 CB PHE A 10 -6.461 -2.595 0.773 1.00 0.00 C ATOM 163 CG PHE A 10 -6.422 -3.416 2.063 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.381 -3.277 2.927 1.00 0.00 C ATOM 165 CD2 PHE A 10 -7.430 -4.285 2.347 1.00 0.00 C ATOM 166 CE1 PHE A 10 -5.345 -4.039 4.124 1.00 0.00 C ATOM 167 CE2 PHE A 10 -7.393 -5.047 3.544 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.351 -4.908 4.408 1.00 0.00 C ATOM 0 H PHE A 10 -8.616 -0.938 1.418 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.665 -0.678 1.452 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.309 -2.923 0.171 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.560 -2.803 0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.581 -2.587 2.702 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.258 -4.395 1.662 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.518 -3.928 4.810 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.192 -5.737 3.769 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.323 -5.488 5.319 1.00 0.00 H new ATOM 178 N GLY A 11 -7.044 0.901 -0.280 1.00 0.00 N ATOM 179 CA GLY A 11 -7.117 1.717 -1.481 1.00 0.00 C ATOM 180 C GLY A 11 -5.804 1.661 -2.263 1.00 0.00 C ATOM 181 O GLY A 11 -5.812 1.544 -3.487 1.00 0.00 O ATOM 0 H GLY A 11 -7.216 1.405 0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.935 1.369 -2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.339 2.749 -1.211 1.00 0.00 H new ATOM 185 N ARG A 12 -4.708 1.744 -1.524 1.00 0.00 N ATOM 186 CA ARG A 12 -3.395 1.522 -2.105 1.00 0.00 C ATOM 187 C ARG A 12 -2.357 1.298 -1.003 1.00 0.00 C ATOM 188 O ARG A 12 -1.185 1.633 -1.171 1.00 0.00 O ATOM 189 CB ARG A 12 -2.965 2.713 -2.966 1.00 0.00 C ATOM 190 CG ARG A 12 -1.972 2.278 -4.045 1.00 0.00 C ATOM 191 CD ARG A 12 -1.619 3.446 -4.969 1.00 0.00 C ATOM 192 NE ARG A 12 -2.782 3.786 -5.820 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.851 4.875 -6.596 1.00 0.00 C ATOM 194 NH1 ARG A 12 -1.854 5.771 -6.585 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.916 5.070 -7.385 1.00 0.00 N ATOM 0 H ARG A 12 -4.702 1.962 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.458 0.635 -2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.841 3.164 -3.433 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.511 3.477 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.066 1.894 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.399 1.463 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.325 4.313 -4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.766 3.182 -5.593 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.580 3.151 -5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.042 5.623 -5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.907 6.600 -7.176 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.675 4.389 -7.395 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.968 5.900 -7.976 1.00 0.00 H new ATOM 209 N LYS A 13 -2.826 0.735 0.101 1.00 0.00 N ATOM 210 CA LYS A 13 -1.975 0.544 1.264 1.00 0.00 C ATOM 211 C LYS A 13 -1.023 -0.626 1.006 1.00 0.00 C ATOM 212 O LYS A 13 0.183 -0.506 1.213 1.00 0.00 O ATOM 213 CB LYS A 13 -2.822 0.381 2.527 1.00 0.00 C ATOM 214 CG LYS A 13 -3.548 1.682 2.872 1.00 0.00 C ATOM 215 CD LYS A 13 -2.625 2.643 3.626 1.00 0.00 C ATOM 216 CE LYS A 13 -3.406 3.836 4.176 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.811 4.742 3.079 1.00 0.00 N ATOM 0 H LYS A 13 -3.784 0.405 0.215 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.358 1.426 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.549 -0.418 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.185 0.084 3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.905 2.157 1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.425 1.463 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.136 2.115 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.838 2.995 2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.289 3.485 4.710 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.793 4.379 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.340 5.547 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.964 5.091 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.414 4.226 2.407 1.00 0.00 H new ATOM 231 N ALA A 14 -1.601 -1.731 0.559 1.00 0.00 N ATOM 232 CA ALA A 14 -0.833 -2.947 0.351 1.00 0.00 C ATOM 233 C ALA A 14 0.193 -2.713 -0.759 1.00 0.00 C ATOM 234 O ALA A 14 1.305 -3.235 -0.701 1.00 0.00 O ATOM 235 CB ALA A 14 -1.783 -4.102 0.033 1.00 0.00 C ATOM 0 H ALA A 14 -2.593 -1.810 0.335 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.285 -3.215 1.255 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.207 -5.014 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.472 -4.246 0.865 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.348 -3.870 -0.870 1.00 0.00 H new ATOM 241 N ILE A 15 -0.218 -1.927 -1.744 1.00 0.00 N ATOM 242 CA ILE A 15 0.630 -1.666 -2.895 1.00 0.00 C ATOM 243 C ILE A 15 1.770 -0.733 -2.483 1.00 0.00 C ATOM 244 O ILE A 15 2.923 -0.956 -2.850 1.00 0.00 O ATOM 245 CB ILE A 15 -0.203 -1.140 -4.066 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.144 -2.221 -4.599 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.694 -0.569 -5.165 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.373 -1.599 -5.267 1.00 0.00 C ATOM 0 H ILE A 15 -1.126 -1.463 -1.769 1.00 0.00 H new ATOM 0 HA ILE A 15 1.087 -2.590 -3.249 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.825 -0.323 -3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.614 -2.848 -5.316 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.459 -2.869 -3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.076 -0.202 -5.985 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.286 0.252 -4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.360 -1.349 -5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.025 -2.390 -5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.914 -0.993 -4.541 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.056 -0.971 -6.100 1.00 0.00 H new ATOM 260 N SER A 16 1.409 0.292 -1.726 1.00 0.00 N ATOM 261 CA SER A 16 2.392 1.237 -1.225 1.00 0.00 C ATOM 262 C SER A 16 3.426 0.507 -0.365 1.00 0.00 C ATOM 263 O SER A 16 4.624 0.767 -0.474 1.00 0.00 O ATOM 264 CB SER A 16 1.724 2.352 -0.419 1.00 0.00 C ATOM 265 OG SER A 16 1.002 3.255 -1.253 1.00 0.00 O ATOM 0 H SER A 16 0.448 0.489 -1.447 1.00 0.00 H new ATOM 0 HA SER A 16 2.894 1.694 -2.078 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.046 1.914 0.313 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.483 2.901 0.138 1.00 0.00 H new ATOM 0 HG SER A 16 0.101 2.904 -1.412 1.00 0.00 H new ATOM 271 N TYR A 17 2.928 -0.391 0.471 1.00 0.00 N ATOM 272 CA TYR A 17 3.790 -1.135 1.373 1.00 0.00 C ATOM 273 C TYR A 17 4.691 -2.099 0.598 1.00 0.00 C ATOM 274 O TYR A 17 5.838 -2.326 0.981 1.00 0.00 O ATOM 275 CB TYR A 17 2.857 -1.944 2.277 1.00 0.00 C ATOM 276 CG TYR A 17 3.585 -2.776 3.334 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.919 -2.210 4.549 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.906 -4.093 3.075 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.602 -2.995 5.544 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.590 -4.877 4.070 1.00 0.00 C ATOM 281 CZ TYR A 17 4.905 -4.290 5.256 1.00 0.00 C ATOM 282 OH TYR A 17 5.550 -5.030 6.196 1.00 0.00 O ATOM 0 H TYR A 17 1.937 -0.621 0.543 1.00 0.00 H new ATOM 0 HA TYR A 17 4.433 -0.458 1.935 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.169 -1.261 2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.254 -2.608 1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.668 -1.179 4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.644 -4.536 2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.868 -2.565 6.498 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.847 -5.908 3.879 1.00 0.00 H new ATOM 0 HH TYR A 17 5.700 -5.936 5.853 1.00 0.00 H new ATOM 292 N ALA A 18 4.139 -2.640 -0.478 1.00 0.00 N ATOM 293 CA ALA A 18 4.880 -3.569 -1.314 1.00 0.00 C ATOM 294 C ALA A 18 6.045 -2.832 -1.978 1.00 0.00 C ATOM 295 O ALA A 18 7.145 -3.371 -2.083 1.00 0.00 O ATOM 296 CB ALA A 18 3.934 -4.205 -2.334 1.00 0.00 C ATOM 0 H ALA A 18 3.186 -2.452 -0.790 1.00 0.00 H new ATOM 0 HA ALA A 18 5.300 -4.376 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.490 -4.902 -2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.142 -4.740 -1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.495 -3.426 -2.958 1.00 0.00 H new ATOM 302 N VAL A 19 5.763 -1.612 -2.409 1.00 0.00 N ATOM 303 CA VAL A 19 6.769 -0.800 -3.072 1.00 0.00 C ATOM 304 C VAL A 19 7.826 -0.372 -2.052 1.00 0.00 C ATOM 305 O VAL A 19 9.024 -0.442 -2.326 1.00 0.00 O ATOM 306 CB VAL A 19 6.105 0.384 -3.778 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.145 1.427 -4.194 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.287 -0.085 -4.983 1.00 0.00 C ATOM 0 H VAL A 19 4.851 -1.165 -2.312 1.00 0.00 H new ATOM 0 HA VAL A 19 7.277 -1.377 -3.844 1.00 0.00 H new ATOM 0 HB VAL A 19 5.421 0.855 -3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.647 2.258 -4.694 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.666 1.795 -3.310 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.864 0.972 -4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.826 0.776 -5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.941 -0.592 -5.692 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.510 -0.773 -4.650 1.00 0.00 H new ATOM 318 N LYS A 20 7.345 0.063 -0.896 1.00 0.00 N ATOM 319 CA LYS A 20 8.225 0.609 0.123 1.00 0.00 C ATOM 320 C LYS A 20 9.110 -0.509 0.678 1.00 0.00 C ATOM 321 O LYS A 20 10.265 -0.274 1.032 1.00 0.00 O ATOM 322 CB LYS A 20 7.415 1.341 1.194 1.00 0.00 C ATOM 323 CG LYS A 20 6.874 2.669 0.659 1.00 0.00 C ATOM 324 CD LYS A 20 7.907 3.786 0.816 1.00 0.00 C ATOM 325 CE LYS A 20 7.373 5.108 0.263 1.00 0.00 C ATOM 326 NZ LYS A 20 8.383 6.179 0.415 1.00 0.00 N ATOM 0 H LYS A 20 6.357 0.048 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 20 8.889 1.358 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.587 0.712 1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.041 1.524 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.608 2.560 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.962 2.935 1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.162 3.905 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.825 3.514 0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.114 4.991 -0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.458 5.385 0.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.004 7.070 0.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.610 6.302 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.245 5.919 -0.105 1.00 0.00 H new ATOM 340 N LYS A 21 8.535 -1.701 0.739 1.00 0.00 N ATOM 341 CA LYS A 21 9.279 -2.870 1.175 1.00 0.00 C ATOM 342 C LYS A 21 10.440 -3.120 0.211 1.00 0.00 C ATOM 343 O LYS A 21 11.522 -3.529 0.628 1.00 0.00 O ATOM 344 CB LYS A 21 8.345 -4.071 1.336 1.00 0.00 C ATOM 345 CG LYS A 21 9.119 -5.312 1.786 1.00 0.00 C ATOM 346 CD LYS A 21 8.169 -6.477 2.072 1.00 0.00 C ATOM 347 CE LYS A 21 8.947 -7.737 2.456 1.00 0.00 C ATOM 348 NZ LYS A 21 8.019 -8.861 2.711 1.00 0.00 N ATOM 0 H LYS A 21 7.562 -1.882 0.494 1.00 0.00 H new ATOM 0 HA LYS A 21 9.713 -2.698 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.569 -3.838 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.842 -4.275 0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.832 -5.600 1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.696 -5.080 2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.488 -6.206 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.558 -6.677 1.192 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.638 -8.003 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.547 -7.544 3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.563 -9.708 2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.376 -8.611 3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.465 -9.055 1.853 1.00 0.00 H new ATOM 362 N ALA A 22 10.175 -2.863 -1.062 1.00 0.00 N ATOM 363 CA ALA A 22 11.137 -3.176 -2.105 1.00 0.00 C ATOM 364 C ALA A 22 11.993 -1.941 -2.392 1.00 0.00 C ATOM 365 O ALA A 22 12.815 -1.950 -3.307 1.00 0.00 O ATOM 366 CB ALA A 22 10.398 -3.676 -3.349 1.00 0.00 C ATOM 0 H ALA A 22 9.308 -2.442 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 22 11.807 -3.973 -1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.120 -3.911 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.830 -4.572 -3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.718 -2.902 -3.704 1.00 0.00 H new ATOM 372 N ARG A 23 11.769 -0.907 -1.594 1.00 0.00 N ATOM 373 CA ARG A 23 12.539 0.318 -1.723 1.00 0.00 C ATOM 374 C ARG A 23 12.866 0.887 -0.341 1.00 0.00 C ATOM 375 O ARG A 23 12.346 1.934 0.042 1.00 0.00 O ATOM 376 CB ARG A 23 11.772 1.368 -2.531 1.00 0.00 C ATOM 377 CG ARG A 23 11.611 0.929 -3.987 1.00 0.00 C ATOM 378 CD ARG A 23 11.085 2.078 -4.851 1.00 0.00 C ATOM 379 NE ARG A 23 10.882 1.613 -6.242 1.00 0.00 N ATOM 380 CZ ARG A 23 10.471 2.401 -7.244 1.00 0.00 C ATOM 381 NH1 ARG A 23 10.240 3.701 -7.022 1.00 0.00 N ATOM 382 NH2 ARG A 23 10.291 1.888 -8.469 1.00 0.00 N ATOM 0 H ARG A 23 11.065 -0.893 -0.856 1.00 0.00 H new ATOM 0 HA ARG A 23 13.463 0.076 -2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.790 1.529 -2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.301 2.320 -2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.570 0.587 -4.376 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.925 0.084 -4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.146 2.451 -4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.791 2.908 -4.836 1.00 0.00 H new ATOM 0 HE ARG A 23 11.067 0.632 -6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.377 4.091 -6.090 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.927 4.301 -7.785 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.467 0.898 -8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.978 2.488 -9.232 1.00 0.00 H new ATOM 396 N GLY A 24 13.727 0.173 0.369 1.00 0.00 N ATOM 397 CA GLY A 24 14.190 0.632 1.667 1.00 0.00 C ATOM 398 C GLY A 24 15.242 1.732 1.516 1.00 0.00 C ATOM 399 O GLY A 24 15.136 2.787 2.141 1.00 0.00 O ATOM 0 H GLY A 24 14.116 -0.721 0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.346 1.008 2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.611 -0.205 2.224 1.00 0.00 H new ATOM 403 N LYS A 25 16.233 1.450 0.684 1.00 0.00 N ATOM 404 CA LYS A 25 17.305 2.401 0.446 1.00 0.00 C ATOM 405 C LYS A 25 16.839 3.444 -0.571 1.00 0.00 C ATOM 406 O LYS A 25 17.231 4.608 -0.496 1.00 0.00 O ATOM 407 CB LYS A 25 18.587 1.672 0.036 1.00 0.00 C ATOM 408 CG LYS A 25 19.126 0.821 1.187 1.00 0.00 C ATOM 409 CD LYS A 25 20.238 -0.113 0.705 1.00 0.00 C ATOM 410 CE LYS A 25 20.837 -0.901 1.871 1.00 0.00 C ATOM 411 NZ LYS A 25 21.910 -1.800 1.392 1.00 0.00 N ATOM 0 H LYS A 25 16.316 0.575 0.166 1.00 0.00 H new ATOM 0 HA LYS A 25 17.550 2.937 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.388 1.038 -0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.341 2.398 -0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.507 1.469 1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.316 0.234 1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.841 -0.803 -0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 25 21.019 0.468 0.215 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.237 -0.213 2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.058 -1.484 2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.306 -2.327 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.519 -2.469 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.661 -1.237 0.944 1.00 0.00 H new ATOM 425 N HIS A 26 16.008 2.990 -1.498 1.00 0.00 N ATOM 426 CA HIS A 26 15.586 3.836 -2.601 1.00 0.00 C ATOM 427 C HIS A 26 14.417 4.717 -2.156 1.00 0.00 C ATOM 428 O HIS A 26 13.663 4.326 -1.296 1.00 0.00 O ATOM 429 CB HIS A 26 15.256 2.992 -3.835 1.00 0.00 C ATOM 430 CG HIS A 26 16.450 2.299 -4.443 1.00 0.00 C ATOM 431 ND1 HIS A 26 16.962 2.633 -5.685 1.00 0.00 N ATOM 432 CD2 HIS A 26 17.231 1.286 -3.967 1.00 0.00 C ATOM 433 CE1 HIS A 26 18.001 1.851 -5.935 1.00 0.00 C ATOM 434 NE2 HIS A 26 18.166 1.016 -4.869 1.00 0.00 N ATOM 435 OXT HIS A 26 14.343 5.851 -2.770 1.00 0.00 O ATOM 0 H HIS A 26 15.616 2.048 -1.508 1.00 0.00 H new ATOM 0 HA HIS A 26 16.403 4.497 -2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 26 14.514 2.242 -3.561 1.00 0.00 H new ATOM 0 HB3 HIS A 26 14.798 3.633 -4.589 1.00 0.00 H new ATOM 0 HD2 HIS A 26 17.109 0.788 -3.016 1.00 0.00 H new ATOM 0 HE1 HIS A 26 18.611 1.871 -6.826 1.00 0.00 H new ATOM 0 HE2 HIS A 26 18.889 0.302 -4.780 1.00 0.00 H new TER 444 HIS A 26