USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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+ -118:sc= 0.0834 (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= 1.06 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 HE2:sc= 0.729 K(o=0.73,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.545 -6.606 2.359 1.00 0.00 N ATOM 2 CA GLY A 1 -20.458 -5.938 1.664 1.00 0.00 C ATOM 3 C GLY A 1 -19.105 -6.528 2.067 1.00 0.00 C ATOM 4 O GLY A 1 -18.999 -7.209 3.086 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.167 -7.069 1.666 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.156 -7.320 3.007 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.091 -5.907 2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.595 -6.036 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.476 -4.872 1.892 1.00 0.00 H new ATOM 8 N LEU A 2 -18.105 -6.247 1.245 1.00 0.00 N ATOM 9 CA LEU A 2 -16.769 -6.762 1.488 1.00 0.00 C ATOM 10 C LEU A 2 -15.757 -5.943 0.685 1.00 0.00 C ATOM 11 O LEU A 2 -14.820 -5.378 1.250 1.00 0.00 O ATOM 12 CB LEU A 2 -16.711 -8.263 1.201 1.00 0.00 C ATOM 13 CG LEU A 2 -15.321 -8.900 1.230 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.677 -8.748 2.608 1.00 0.00 C ATOM 15 CD2 LEU A 2 -15.378 -10.362 0.782 1.00 0.00 C ATOM 0 H LEU A 2 -18.194 -5.669 0.409 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.506 -6.653 2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.339 -8.776 1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.150 -8.442 0.220 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.688 -8.370 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.690 -9.210 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.581 -7.690 2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.301 -9.236 3.357 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.376 -10.791 0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.033 -10.922 1.450 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.766 -10.416 -0.235 1.00 0.00 H new ATOM 27 N PHE A 3 -15.978 -5.906 -0.621 1.00 0.00 N ATOM 28 CA PHE A 3 -15.068 -5.207 -1.514 1.00 0.00 C ATOM 29 C PHE A 3 -14.928 -3.738 -1.114 1.00 0.00 C ATOM 30 O PHE A 3 -13.843 -3.166 -1.208 1.00 0.00 O ATOM 31 CB PHE A 3 -15.672 -5.287 -2.918 1.00 0.00 C ATOM 32 CG PHE A 3 -14.851 -4.566 -3.989 1.00 0.00 C ATOM 33 CD1 PHE A 3 -13.624 -5.038 -4.339 1.00 0.00 C ATOM 34 CD2 PHE A 3 -15.348 -3.453 -4.592 1.00 0.00 C ATOM 35 CE1 PHE A 3 -12.863 -4.370 -5.334 1.00 0.00 C ATOM 36 CE2 PHE A 3 -14.586 -2.783 -5.586 1.00 0.00 C ATOM 37 CZ PHE A 3 -13.360 -3.256 -5.936 1.00 0.00 C ATOM 0 H PHE A 3 -16.773 -6.348 -1.082 1.00 0.00 H new ATOM 0 HA PHE A 3 -14.079 -5.663 -1.470 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.776 -6.335 -3.199 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -16.675 -4.862 -2.896 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.229 -5.921 -3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.322 -3.078 -4.315 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -11.890 -4.746 -5.613 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -14.980 -1.898 -6.064 1.00 0.00 H new ATOM 0 HZ PHE A 3 -12.781 -2.747 -6.692 1.00 0.00 H new ATOM 47 N GLY A 4 -16.041 -3.167 -0.677 1.00 0.00 N ATOM 48 CA GLY A 4 -16.049 -1.783 -0.234 1.00 0.00 C ATOM 49 C GLY A 4 -15.050 -1.566 0.904 1.00 0.00 C ATOM 50 O GLY A 4 -14.311 -0.583 0.907 1.00 0.00 O ATOM 0 H GLY A 4 -16.944 -3.638 -0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.801 -1.128 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.050 -1.510 0.099 1.00 0.00 H new ATOM 54 N LYS A 5 -15.060 -2.500 1.843 1.00 0.00 N ATOM 55 CA LYS A 5 -14.202 -2.396 3.012 1.00 0.00 C ATOM 56 C LYS A 5 -12.746 -2.606 2.590 1.00 0.00 C ATOM 57 O LYS A 5 -11.879 -1.797 2.917 1.00 0.00 O ATOM 58 CB LYS A 5 -14.669 -3.356 4.107 1.00 0.00 C ATOM 59 CG LYS A 5 -16.009 -2.907 4.695 1.00 0.00 C ATOM 60 CD LYS A 5 -16.511 -3.904 5.741 1.00 0.00 C ATOM 61 CE LYS A 5 -17.769 -3.381 6.438 1.00 0.00 C ATOM 62 NZ LYS A 5 -18.211 -4.327 7.487 1.00 0.00 N ATOM 0 H LYS A 5 -15.649 -3.333 1.819 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.269 -1.398 3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.766 -4.361 3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -13.919 -3.405 4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -15.899 -1.922 5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.746 -2.810 3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.726 -4.860 5.264 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -15.730 -4.085 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.568 -2.406 6.881 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.565 -3.241 5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.066 -3.957 7.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.422 -5.249 7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -17.456 -4.440 8.193 1.00 0.00 H new ATOM 76 N LEU A 6 -12.523 -3.696 1.871 1.00 0.00 N ATOM 77 CA LEU A 6 -11.201 -3.985 1.341 1.00 0.00 C ATOM 78 C LEU A 6 -10.619 -2.717 0.716 1.00 0.00 C ATOM 79 O LEU A 6 -9.469 -2.363 0.978 1.00 0.00 O ATOM 80 CB LEU A 6 -11.258 -5.174 0.380 1.00 0.00 C ATOM 81 CG LEU A 6 -11.462 -6.548 1.023 1.00 0.00 C ATOM 82 CD1 LEU A 6 -11.757 -7.611 -0.038 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.265 -6.927 1.897 1.00 0.00 C ATOM 0 H LEU A 6 -13.235 -4.390 1.643 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.526 -4.284 2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.067 -5.003 -0.330 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.331 -5.197 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.333 -6.494 1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.898 -8.578 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.663 -7.341 -0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.921 -7.672 -0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.435 -7.907 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.363 -6.958 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.142 -6.186 2.687 1.00 0.00 H new ATOM 95 N ILE A 7 -11.437 -2.066 -0.097 1.00 0.00 N ATOM 96 CA ILE A 7 -10.979 -0.914 -0.855 1.00 0.00 C ATOM 97 C ILE A 7 -10.642 0.225 0.110 1.00 0.00 C ATOM 98 O ILE A 7 -9.552 0.793 0.048 1.00 0.00 O ATOM 99 CB ILE A 7 -12.007 -0.532 -1.922 1.00 0.00 C ATOM 100 CG1 ILE A 7 -11.972 -1.515 -3.095 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.809 0.914 -2.381 1.00 0.00 C ATOM 102 CD1 ILE A 7 -10.839 -1.172 -4.064 1.00 0.00 C ATOM 0 H ILE A 7 -12.415 -2.314 -0.248 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.064 -1.154 -1.397 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.000 -0.596 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.840 -2.530 -2.720 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.926 -1.492 -3.622 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.552 1.160 -3.139 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.923 1.585 -1.530 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.810 1.029 -2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.836 -1.886 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.987 -0.166 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.885 -1.220 -3.540 1.00 0.00 H new ATOM 114 N LYS A 8 -11.597 0.524 0.978 1.00 0.00 N ATOM 115 CA LYS A 8 -11.388 1.535 2.001 1.00 0.00 C ATOM 116 C LYS A 8 -10.019 1.322 2.651 1.00 0.00 C ATOM 117 O LYS A 8 -9.260 2.272 2.835 1.00 0.00 O ATOM 118 CB LYS A 8 -12.549 1.537 2.997 1.00 0.00 C ATOM 119 CG LYS A 8 -13.799 2.167 2.381 1.00 0.00 C ATOM 120 CD LYS A 8 -13.786 3.689 2.548 1.00 0.00 C ATOM 121 CE LYS A 8 -15.042 4.318 1.942 1.00 0.00 C ATOM 122 NZ LYS A 8 -15.015 5.788 2.103 1.00 0.00 N ATOM 0 H LYS A 8 -12.517 0.084 0.994 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.378 2.530 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.768 0.515 3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.263 2.088 3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.854 1.914 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.690 1.753 2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.723 3.942 3.606 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.900 4.104 2.068 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.109 4.063 0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.930 3.910 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.875 6.199 1.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.973 6.026 3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.178 6.175 1.622 1.00 0.00 H new ATOM 136 N LYS A 9 -9.746 0.068 2.981 1.00 0.00 N ATOM 137 CA LYS A 9 -8.579 -0.257 3.784 1.00 0.00 C ATOM 138 C LYS A 9 -7.329 -0.213 2.903 1.00 0.00 C ATOM 139 O LYS A 9 -6.270 0.227 3.344 1.00 0.00 O ATOM 140 CB LYS A 9 -8.780 -1.592 4.503 1.00 0.00 C ATOM 141 CG LYS A 9 -9.903 -1.497 5.536 1.00 0.00 C ATOM 142 CD LYS A 9 -9.400 -0.868 6.837 1.00 0.00 C ATOM 143 CE LYS A 9 -10.481 -0.910 7.920 1.00 0.00 C ATOM 144 NZ LYS A 9 -9.991 -0.276 9.164 1.00 0.00 N ATOM 0 H LYS A 9 -10.313 -0.735 2.707 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.439 0.484 4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.016 -2.369 3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.853 -1.887 4.995 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.723 -0.902 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.301 -2.491 5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.513 -1.399 7.183 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.103 0.165 6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.375 -0.395 7.570 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.765 -1.943 8.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.736 -0.312 9.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.151 -0.785 9.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.742 0.716 8.973 1.00 0.00 H new ATOM 158 N PHE A 10 -7.496 -0.676 1.672 1.00 0.00 N ATOM 159 CA PHE A 10 -6.355 -0.946 0.814 1.00 0.00 C ATOM 160 C PHE A 10 -6.621 -0.472 -0.617 1.00 0.00 C ATOM 161 O PHE A 10 -6.504 -1.250 -1.564 1.00 0.00 O ATOM 162 CB PHE A 10 -6.150 -2.462 0.807 1.00 0.00 C ATOM 163 CG PHE A 10 -6.041 -3.082 2.202 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.003 -2.749 3.015 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.982 -3.966 2.628 1.00 0.00 C ATOM 166 CE1 PHE A 10 -4.902 -3.324 4.309 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.881 -4.541 3.923 1.00 0.00 C ATOM 168 CZ PHE A 10 -5.843 -4.207 4.735 1.00 0.00 C ATOM 0 H PHE A 10 -8.404 -0.871 1.249 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.476 -0.418 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.981 -2.928 0.277 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.244 -2.693 0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.255 -2.047 2.676 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.806 -4.231 1.982 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.078 -3.060 4.955 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.628 -5.243 4.262 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.766 -4.644 5.720 1.00 0.00 H new ATOM 178 N GLY A 11 -6.974 0.799 -0.728 1.00 0.00 N ATOM 179 CA GLY A 11 -7.100 1.429 -2.032 1.00 0.00 C ATOM 180 C GLY A 11 -5.789 1.332 -2.816 1.00 0.00 C ATOM 181 O GLY A 11 -5.796 1.022 -4.007 1.00 0.00 O ATOM 0 H GLY A 11 -7.177 1.410 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.901 0.951 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.378 2.476 -1.909 1.00 0.00 H new ATOM 185 N ARG A 12 -4.697 1.603 -2.117 1.00 0.00 N ATOM 186 CA ARG A 12 -3.375 1.363 -2.670 1.00 0.00 C ATOM 187 C ARG A 12 -2.322 1.389 -1.560 1.00 0.00 C ATOM 188 O ARG A 12 -1.172 1.751 -1.800 1.00 0.00 O ATOM 189 CB ARG A 12 -3.021 2.413 -3.725 1.00 0.00 C ATOM 190 CG ARG A 12 -2.005 1.861 -4.727 1.00 0.00 C ATOM 191 CD ARG A 12 -1.740 2.867 -5.850 1.00 0.00 C ATOM 192 NE ARG A 12 -2.928 2.973 -6.726 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.067 3.890 -7.694 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.055 4.718 -7.984 1.00 0.00 N ATOM 195 NH2 ARG A 12 -4.221 3.978 -8.371 1.00 0.00 N ATOM 0 H ARG A 12 -4.701 1.987 -1.172 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.386 0.380 -3.141 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.924 2.724 -4.251 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.613 3.299 -3.239 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.072 1.629 -4.214 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.376 0.928 -5.150 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.502 3.843 -5.426 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.875 2.553 -6.434 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.688 2.307 -6.585 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.178 4.651 -7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.162 5.415 -8.721 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.992 3.348 -8.149 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.328 4.675 -9.108 1.00 0.00 H new ATOM 209 N LYS A 13 -2.754 1.002 -0.369 1.00 0.00 N ATOM 210 CA LYS A 13 -1.897 1.085 0.802 1.00 0.00 C ATOM 211 C LYS A 13 -0.862 -0.041 0.751 1.00 0.00 C ATOM 212 O LYS A 13 0.331 0.199 0.923 1.00 0.00 O ATOM 213 CB LYS A 13 -2.736 1.093 2.080 1.00 0.00 C ATOM 214 CG LYS A 13 -3.582 2.364 2.173 1.00 0.00 C ATOM 215 CD LYS A 13 -2.773 3.520 2.764 1.00 0.00 C ATOM 216 CE LYS A 13 -3.627 4.784 2.881 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.834 5.895 3.453 1.00 0.00 N ATOM 0 H LYS A 13 -3.687 0.630 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.345 2.025 0.806 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.385 0.218 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.082 1.023 2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.943 2.638 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.460 2.176 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.396 3.239 3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.905 3.720 2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.004 5.067 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.494 4.587 3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.429 6.745 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.495 5.628 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.020 6.094 2.837 1.00 0.00 H new ATOM 231 N ALA A 14 -1.358 -1.247 0.515 1.00 0.00 N ATOM 232 CA ALA A 14 -0.503 -2.421 0.513 1.00 0.00 C ATOM 233 C ALA A 14 0.508 -2.309 -0.630 1.00 0.00 C ATOM 234 O ALA A 14 1.656 -2.728 -0.492 1.00 0.00 O ATOM 235 CB ALA A 14 -1.363 -3.681 0.409 1.00 0.00 C ATOM 0 H ALA A 14 -2.342 -1.436 0.324 1.00 0.00 H new ATOM 0 HA ALA A 14 0.059 -2.487 1.445 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.720 -4.561 0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.042 -3.729 1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.941 -3.652 -0.515 1.00 0.00 H new ATOM 241 N ILE A 15 0.043 -1.743 -1.734 1.00 0.00 N ATOM 242 CA ILE A 15 0.872 -1.629 -2.923 1.00 0.00 C ATOM 243 C ILE A 15 1.938 -0.556 -2.695 1.00 0.00 C ATOM 244 O ILE A 15 3.105 -0.755 -3.028 1.00 0.00 O ATOM 245 CB ILE A 15 0.005 -1.382 -4.159 1.00 0.00 C ATOM 246 CG1 ILE A 15 -0.854 -2.607 -4.481 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.860 -0.952 -5.352 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.118 -2.206 -5.242 1.00 0.00 C ATOM 0 H ILE A 15 -0.897 -1.358 -1.831 1.00 0.00 H new ATOM 0 HA ILE A 15 1.397 -2.565 -3.113 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.676 -0.560 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.276 -3.314 -5.076 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.128 -3.116 -3.557 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.219 -0.783 -6.217 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.389 -0.031 -5.107 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.582 -1.735 -5.583 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.710 -3.095 -5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.706 -1.518 -4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.841 -1.719 -6.177 1.00 0.00 H new ATOM 260 N SER A 16 1.498 0.558 -2.127 1.00 0.00 N ATOM 261 CA SER A 16 2.406 1.650 -1.820 1.00 0.00 C ATOM 262 C SER A 16 3.493 1.171 -0.855 1.00 0.00 C ATOM 263 O SER A 16 4.666 1.499 -1.024 1.00 0.00 O ATOM 264 CB SER A 16 1.654 2.841 -1.223 1.00 0.00 C ATOM 265 OG SER A 16 0.867 3.518 -2.199 1.00 0.00 O ATOM 0 H SER A 16 0.525 0.727 -1.872 1.00 0.00 H new ATOM 0 HA SER A 16 2.872 1.978 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.010 2.495 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.368 3.539 -0.786 1.00 0.00 H new ATOM 0 HG SER A 16 -0.007 3.081 -2.275 1.00 0.00 H new ATOM 271 N TYR A 17 3.063 0.403 0.136 1.00 0.00 N ATOM 272 CA TYR A 17 3.980 -0.097 1.146 1.00 0.00 C ATOM 273 C TYR A 17 4.950 -1.119 0.549 1.00 0.00 C ATOM 274 O TYR A 17 6.111 -1.187 0.951 1.00 0.00 O ATOM 275 CB TYR A 17 3.110 -0.791 2.197 1.00 0.00 C ATOM 276 CG TYR A 17 3.903 -1.407 3.352 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.256 -0.632 4.436 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.264 -2.738 3.307 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.002 -1.212 5.523 1.00 0.00 C ATOM 280 CE2 TYR A 17 5.009 -3.319 4.394 1.00 0.00 C ATOM 281 CZ TYR A 17 5.341 -2.527 5.448 1.00 0.00 C ATOM 282 OH TYR A 17 6.046 -3.075 6.474 1.00 0.00 O ATOM 0 H TYR A 17 2.092 0.115 0.261 1.00 0.00 H new ATOM 0 HA TYR A 17 4.573 0.717 1.564 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.401 -0.069 2.601 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.527 -1.574 1.712 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.973 0.410 4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.988 -3.344 2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.286 -0.616 6.378 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.297 -4.360 4.372 1.00 0.00 H new ATOM 0 HH TYR A 17 6.217 -4.021 6.285 1.00 0.00 H new ATOM 292 N ALA A 18 4.437 -1.889 -0.400 1.00 0.00 N ATOM 293 CA ALA A 18 5.244 -2.905 -1.055 1.00 0.00 C ATOM 294 C ALA A 18 6.351 -2.228 -1.866 1.00 0.00 C ATOM 295 O ALA A 18 7.498 -2.670 -1.846 1.00 0.00 O ATOM 296 CB ALA A 18 4.345 -3.789 -1.921 1.00 0.00 C ATOM 0 H ALA A 18 3.474 -1.830 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 18 5.723 -3.549 -0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.949 -4.551 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.594 -4.270 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.850 -3.177 -2.675 1.00 0.00 H new ATOM 302 N VAL A 19 5.968 -1.165 -2.559 1.00 0.00 N ATOM 303 CA VAL A 19 6.899 -0.457 -3.420 1.00 0.00 C ATOM 304 C VAL A 19 7.903 0.310 -2.555 1.00 0.00 C ATOM 305 O VAL A 19 9.091 0.356 -2.871 1.00 0.00 O ATOM 306 CB VAL A 19 6.133 0.445 -4.389 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.079 1.425 -5.087 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.353 -0.384 -5.410 1.00 0.00 C ATOM 0 H VAL A 19 5.025 -0.777 -2.541 1.00 0.00 H new ATOM 0 HA VAL A 19 7.466 -1.160 -4.031 1.00 0.00 H new ATOM 0 HB VAL A 19 5.414 1.025 -3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.510 2.055 -5.771 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.570 2.050 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.831 0.869 -5.647 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.818 0.282 -6.087 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.045 -1.002 -5.982 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.639 -1.024 -4.890 1.00 0.00 H new ATOM 318 N LYS A 20 7.388 0.892 -1.482 1.00 0.00 N ATOM 319 CA LYS A 20 8.225 1.651 -0.570 1.00 0.00 C ATOM 320 C LYS A 20 9.235 0.712 0.092 1.00 0.00 C ATOM 321 O LYS A 20 10.399 1.071 0.267 1.00 0.00 O ATOM 322 CB LYS A 20 7.362 2.427 0.428 1.00 0.00 C ATOM 323 CG LYS A 20 8.217 3.380 1.267 1.00 0.00 C ATOM 324 CD LYS A 20 8.541 4.656 0.488 1.00 0.00 C ATOM 325 CE LYS A 20 9.270 5.669 1.372 1.00 0.00 C ATOM 326 NZ LYS A 20 9.529 6.919 0.624 1.00 0.00 N ATOM 0 H LYS A 20 6.402 0.853 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 20 8.797 2.402 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.600 2.993 -0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.840 1.729 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.689 3.635 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.142 2.883 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.159 4.412 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.620 5.097 0.107 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.671 5.885 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.212 5.245 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.024 7.595 1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.119 6.711 -0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.626 7.331 0.313 1.00 0.00 H new ATOM 340 N LYS A 21 8.755 -0.471 0.441 1.00 0.00 N ATOM 341 CA LYS A 21 9.613 -1.485 1.030 1.00 0.00 C ATOM 342 C LYS A 21 10.725 -1.842 0.040 1.00 0.00 C ATOM 343 O LYS A 21 11.903 -1.837 0.396 1.00 0.00 O ATOM 344 CB LYS A 21 8.788 -2.689 1.487 1.00 0.00 C ATOM 345 CG LYS A 21 9.678 -3.752 2.132 1.00 0.00 C ATOM 346 CD LYS A 21 8.847 -4.941 2.620 1.00 0.00 C ATOM 347 CE LYS A 21 9.744 -6.030 3.212 1.00 0.00 C ATOM 348 NZ LYS A 21 8.935 -7.196 3.632 1.00 0.00 N ATOM 0 H LYS A 21 7.781 -0.751 0.327 1.00 0.00 H new ATOM 0 HA LYS A 21 10.095 -1.100 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.029 -2.365 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.262 -3.119 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.421 -4.094 1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.222 -3.316 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.132 -4.606 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.270 -5.351 1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.484 -6.340 2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.292 -5.633 4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.559 -7.926 4.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.245 -6.899 4.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.432 -7.584 2.809 1.00 0.00 H new ATOM 362 N ALA A 22 10.311 -2.143 -1.182 1.00 0.00 N ATOM 363 CA ALA A 22 11.208 -2.761 -2.144 1.00 0.00 C ATOM 364 C ALA A 22 11.894 -1.669 -2.968 1.00 0.00 C ATOM 365 O ALA A 22 12.632 -1.966 -3.906 1.00 0.00 O ATOM 366 CB ALA A 22 10.423 -3.743 -3.017 1.00 0.00 C ATOM 0 H ALA A 22 9.367 -1.971 -1.528 1.00 0.00 H new ATOM 0 HA ALA A 22 11.986 -3.329 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.096 -4.206 -3.739 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.979 -4.514 -2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.635 -3.209 -3.547 1.00 0.00 H new ATOM 372 N ARG A 23 11.627 -0.429 -2.588 1.00 0.00 N ATOM 373 CA ARG A 23 12.308 0.704 -3.193 1.00 0.00 C ATOM 374 C ARG A 23 12.154 1.947 -2.314 1.00 0.00 C ATOM 375 O ARG A 23 11.352 2.830 -2.617 1.00 0.00 O ATOM 376 CB ARG A 23 11.752 1.000 -4.587 1.00 0.00 C ATOM 377 CG ARG A 23 12.666 1.961 -5.349 1.00 0.00 C ATOM 378 CD ARG A 23 12.136 2.219 -6.761 1.00 0.00 C ATOM 379 NE ARG A 23 13.037 3.148 -7.478 1.00 0.00 N ATOM 380 CZ ARG A 23 12.844 3.558 -8.739 1.00 0.00 C ATOM 381 NH1 ARG A 23 11.778 3.130 -9.427 1.00 0.00 N ATOM 382 NH2 ARG A 23 13.718 4.398 -9.313 1.00 0.00 N ATOM 0 H ARG A 23 10.948 -0.183 -1.868 1.00 0.00 H new ATOM 0 HA ARG A 23 13.364 0.448 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.649 0.070 -5.146 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.755 1.432 -4.501 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.741 2.904 -4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.672 1.545 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.060 1.279 -7.307 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.132 2.640 -6.710 1.00 0.00 H new ATOM 0 HE ARG A 23 13.856 3.498 -6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.112 2.492 -8.991 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.631 3.442 -10.387 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.530 4.725 -8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.571 4.710 -10.273 1.00 0.00 H new ATOM 396 N GLY A 24 12.936 1.977 -1.245 1.00 0.00 N ATOM 397 CA GLY A 24 12.843 3.060 -0.281 1.00 0.00 C ATOM 398 C GLY A 24 13.463 2.657 1.058 1.00 0.00 C ATOM 399 O GLY A 24 14.388 3.310 1.540 1.00 0.00 O ATOM 0 H GLY A 24 13.637 1.269 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.351 3.942 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.798 3.332 -0.135 1.00 0.00 H new ATOM 403 N LYS A 25 12.928 1.584 1.621 1.00 0.00 N ATOM 404 CA LYS A 25 13.559 0.946 2.764 1.00 0.00 C ATOM 405 C LYS A 25 14.726 0.081 2.281 1.00 0.00 C ATOM 406 O LYS A 25 15.814 0.123 2.852 1.00 0.00 O ATOM 407 CB LYS A 25 12.524 0.178 3.588 1.00 0.00 C ATOM 408 CG LYS A 25 11.468 1.124 4.162 1.00 0.00 C ATOM 409 CD LYS A 25 10.373 0.346 4.895 1.00 0.00 C ATOM 410 CE LYS A 25 9.382 1.296 5.567 1.00 0.00 C ATOM 411 NZ LYS A 25 9.932 1.801 6.845 1.00 0.00 N ATOM 0 H LYS A 25 12.065 1.140 1.307 1.00 0.00 H new ATOM 0 HA LYS A 25 13.975 1.696 3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.042 -0.574 2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.021 -0.353 4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.940 1.828 4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.025 1.711 3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.845 -0.297 4.191 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.824 -0.305 5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.164 2.132 4.903 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.440 0.779 5.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.246 2.445 7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.118 1.001 7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.819 2.312 6.663 1.00 0.00 H new ATOM 425 N HIS A 26 14.457 -0.685 1.233 1.00 0.00 N ATOM 426 CA HIS A 26 15.511 -1.420 0.555 1.00 0.00 C ATOM 427 C HIS A 26 15.972 -0.638 -0.677 1.00 0.00 C ATOM 428 O HIS A 26 15.212 0.128 -1.222 1.00 0.00 O ATOM 429 CB HIS A 26 15.053 -2.840 0.219 1.00 0.00 C ATOM 430 CG HIS A 26 14.649 -3.657 1.423 1.00 0.00 C ATOM 431 ND1 HIS A 26 13.454 -3.464 2.093 1.00 0.00 N ATOM 432 CD2 HIS A 26 15.294 -4.670 2.069 1.00 0.00 C ATOM 433 CE1 HIS A 26 13.392 -4.327 3.096 1.00 0.00 C ATOM 434 NE2 HIS A 26 14.534 -5.074 3.079 1.00 0.00 N ATOM 435 OXT HIS A 26 17.189 -0.881 -1.038 1.00 0.00 O ATOM 0 H HIS A 26 13.525 -0.812 0.838 1.00 0.00 H new ATOM 0 HA HIS A 26 16.370 -1.525 1.218 1.00 0.00 H new ATOM 0 HB2 HIS A 26 14.210 -2.785 -0.469 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.858 -3.356 -0.304 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.741 -2.774 1.855 1.00 0.00 H new ATOM 0 HD2 HIS A 26 16.259 -5.075 1.804 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.581 -4.423 3.803 1.00 0.00 H new TER 444 HIS A 26