USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 141:sc= 0.0612 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -58:sc= 1.16 USER MOD Single : A 11 CYS SG : rot 105:sc= -1.89! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00139) USER MOD Single : A 22 GLN : amide:sc= -0.324 K(o=-0.32,f=-1.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.100 -4.706 -20.382 1.00 0.00 N ATOM 2 CA MET A 1 -4.197 -5.892 -20.322 1.00 0.00 C ATOM 3 C MET A 1 -4.881 -7.016 -19.539 1.00 0.00 C ATOM 4 O MET A 1 -5.752 -6.768 -18.730 1.00 0.00 O ATOM 5 CB MET A 1 -2.893 -5.506 -19.621 1.00 0.00 C ATOM 6 CG MET A 1 -1.803 -5.260 -20.665 1.00 0.00 C ATOM 7 SD MET A 1 -0.954 -3.705 -20.295 1.00 0.00 S ATOM 8 CE MET A 1 -0.843 -3.094 -21.995 1.00 0.00 C ATOM 0 H1 MET A 1 -4.539 -3.837 -20.275 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.592 -4.690 -21.298 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.799 -4.763 -19.614 1.00 0.00 H new ATOM 0 HA MET A 1 -3.979 -6.233 -21.334 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.043 -4.610 -19.019 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.586 -6.299 -18.940 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.091 -6.085 -20.664 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.242 -5.219 -21.662 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.343 -2.126 -22.002 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.274 -3.801 -22.599 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.845 -2.987 -22.410 1.00 0.00 H new ATOM 20 N PRO A 2 -4.459 -8.225 -19.806 1.00 0.00 N ATOM 21 CA PRO A 2 -5.006 -9.422 -19.146 1.00 0.00 C ATOM 22 C PRO A 2 -4.408 -9.584 -17.747 1.00 0.00 C ATOM 23 O PRO A 2 -5.059 -9.347 -16.749 1.00 0.00 O ATOM 24 CB PRO A 2 -4.564 -10.567 -20.060 1.00 0.00 C ATOM 25 CG PRO A 2 -3.339 -10.049 -20.851 1.00 0.00 C ATOM 26 CD PRO A 2 -3.400 -8.511 -20.796 1.00 0.00 C ATOM 0 HA PRO A 2 -6.087 -9.380 -19.011 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.304 -11.451 -19.477 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.368 -10.856 -20.736 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.411 -10.416 -20.413 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.366 -10.401 -21.882 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.444 -8.085 -20.491 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.641 -8.087 -21.771 1.00 0.00 H new ATOM 34 N LEU A 3 -3.174 -9.992 -17.670 1.00 0.00 N ATOM 35 CA LEU A 3 -2.529 -10.179 -16.345 1.00 0.00 C ATOM 36 C LEU A 3 -2.264 -8.816 -15.702 1.00 0.00 C ATOM 37 O LEU A 3 -2.517 -8.615 -14.531 1.00 0.00 O ATOM 38 CB LEU A 3 -1.207 -10.915 -16.539 1.00 0.00 C ATOM 39 CG LEU A 3 -1.438 -12.421 -16.414 1.00 0.00 C ATOM 40 CD1 LEU A 3 -0.567 -13.156 -17.433 1.00 0.00 C ATOM 41 CD2 LEU A 3 -1.068 -12.877 -15.003 1.00 0.00 C ATOM 0 H LEU A 3 -2.582 -10.205 -18.473 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.186 -10.758 -15.696 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.788 -10.681 -17.518 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.482 -10.585 -15.795 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.487 -12.646 -16.605 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.731 -14.230 -17.345 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.831 -12.830 -18.439 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.483 -12.933 -17.243 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.232 -13.951 -14.913 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.018 -12.653 -14.812 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.689 -12.353 -14.277 1.00 0.00 H new ATOM 53 N VAL A 4 -1.757 -7.880 -16.455 1.00 0.00 N ATOM 54 CA VAL A 4 -1.479 -6.536 -15.876 1.00 0.00 C ATOM 55 C VAL A 4 -2.734 -6.023 -15.170 1.00 0.00 C ATOM 56 O VAL A 4 -2.661 -5.322 -14.181 1.00 0.00 O ATOM 57 CB VAL A 4 -1.089 -5.564 -16.991 1.00 0.00 C ATOM 58 CG1 VAL A 4 -0.350 -4.366 -16.388 1.00 0.00 C ATOM 59 CG2 VAL A 4 -0.175 -6.273 -17.993 1.00 0.00 C ATOM 0 H VAL A 4 -1.524 -7.987 -17.442 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.659 -6.611 -15.162 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.988 -5.219 -17.501 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.072 -3.673 -17.182 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.000 -3.859 -15.675 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.549 -4.712 -15.877 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.102 -5.579 -18.787 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.724 -6.619 -17.483 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.699 -7.126 -18.423 1.00 0.00 H new ATOM 69 N ASP A 5 -3.888 -6.371 -15.670 1.00 0.00 N ATOM 70 CA ASP A 5 -5.149 -5.906 -15.026 1.00 0.00 C ATOM 71 C ASP A 5 -5.179 -6.384 -13.573 1.00 0.00 C ATOM 72 O ASP A 5 -5.402 -5.612 -12.660 1.00 0.00 O ATOM 73 CB ASP A 5 -6.350 -6.482 -15.778 1.00 0.00 C ATOM 74 CG ASP A 5 -7.236 -5.339 -16.278 1.00 0.00 C ATOM 75 OD1 ASP A 5 -6.902 -4.761 -17.299 1.00 0.00 O ATOM 76 OD2 ASP A 5 -8.233 -5.062 -15.632 1.00 0.00 O ATOM 0 H ASP A 5 -4.012 -6.957 -16.496 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.194 -4.817 -15.054 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.010 -7.087 -16.619 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.922 -7.139 -15.123 1.00 0.00 H new ATOM 81 N PHE A 6 -4.951 -7.650 -13.350 1.00 0.00 N ATOM 82 CA PHE A 6 -4.964 -8.173 -11.956 1.00 0.00 C ATOM 83 C PHE A 6 -3.800 -7.562 -11.175 1.00 0.00 C ATOM 84 O PHE A 6 -3.784 -7.563 -9.961 1.00 0.00 O ATOM 85 CB PHE A 6 -4.820 -9.697 -11.980 1.00 0.00 C ATOM 86 CG PHE A 6 -5.868 -10.311 -11.084 1.00 0.00 C ATOM 87 CD1 PHE A 6 -5.851 -10.048 -9.709 1.00 0.00 C ATOM 88 CD2 PHE A 6 -6.860 -11.136 -11.627 1.00 0.00 C ATOM 89 CE1 PHE A 6 -6.824 -10.613 -8.876 1.00 0.00 C ATOM 90 CE2 PHE A 6 -7.833 -11.701 -10.794 1.00 0.00 C ATOM 91 CZ PHE A 6 -7.816 -11.439 -9.419 1.00 0.00 C ATOM 0 H PHE A 6 -4.757 -8.343 -14.073 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.905 -7.907 -11.475 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.933 -10.068 -12.999 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.824 -9.985 -11.644 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.087 -9.409 -9.291 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.875 -11.337 -12.688 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.810 -10.412 -7.815 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.597 -12.339 -11.212 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.568 -11.874 -8.777 1.00 0.00 H new ATOM 101 N PHE A 7 -2.825 -7.040 -11.867 1.00 0.00 N ATOM 102 CA PHE A 7 -1.660 -6.424 -11.171 1.00 0.00 C ATOM 103 C PHE A 7 -2.112 -5.148 -10.460 1.00 0.00 C ATOM 104 O PHE A 7 -1.712 -4.869 -9.348 1.00 0.00 O ATOM 105 CB PHE A 7 -0.583 -6.077 -12.201 1.00 0.00 C ATOM 106 CG PHE A 7 0.757 -6.577 -11.722 1.00 0.00 C ATOM 107 CD1 PHE A 7 1.127 -6.411 -10.383 1.00 0.00 C ATOM 108 CD2 PHE A 7 1.629 -7.208 -12.616 1.00 0.00 C ATOM 109 CE1 PHE A 7 2.370 -6.875 -9.938 1.00 0.00 C ATOM 110 CE2 PHE A 7 2.872 -7.671 -12.173 1.00 0.00 C ATOM 111 CZ PHE A 7 3.243 -7.505 -10.834 1.00 0.00 C ATOM 0 H PHE A 7 -2.785 -7.013 -12.886 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.256 -7.125 -10.441 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.827 -6.527 -13.163 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.546 -4.998 -12.354 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.453 -5.925 -9.693 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.342 -7.338 -13.649 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.656 -6.747 -8.904 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.545 -8.156 -12.864 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.203 -7.863 -10.491 1.00 0.00 H new ATOM 121 N CYS A 8 -2.941 -4.371 -11.099 1.00 0.00 N ATOM 122 CA CYS A 8 -3.420 -3.107 -10.472 1.00 0.00 C ATOM 123 C CYS A 8 -4.861 -3.280 -9.985 1.00 0.00 C ATOM 124 O CYS A 8 -5.467 -2.358 -9.478 1.00 0.00 O ATOM 125 CB CYS A 8 -3.373 -1.984 -11.507 1.00 0.00 C ATOM 126 SG CYS A 8 -2.684 -0.494 -10.749 1.00 0.00 S ATOM 0 H CYS A 8 -3.309 -4.557 -12.032 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.780 -2.861 -9.625 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.765 -2.286 -12.359 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.375 -1.782 -11.886 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.642 0.461 -11.630 1.00 0.00 H new ATOM 132 N GLU A 9 -5.416 -4.449 -10.140 1.00 0.00 N ATOM 133 CA GLU A 9 -6.817 -4.672 -9.693 1.00 0.00 C ATOM 134 C GLU A 9 -6.846 -4.961 -8.189 1.00 0.00 C ATOM 135 O GLU A 9 -7.741 -4.539 -7.486 1.00 0.00 O ATOM 136 CB GLU A 9 -7.403 -5.864 -10.449 1.00 0.00 C ATOM 137 CG GLU A 9 -8.790 -6.185 -9.894 1.00 0.00 C ATOM 138 CD GLU A 9 -9.835 -6.019 -10.998 1.00 0.00 C ATOM 139 OE1 GLU A 9 -9.545 -5.331 -11.963 1.00 0.00 O ATOM 140 OE2 GLU A 9 -10.909 -6.582 -10.861 1.00 0.00 O ATOM 0 H GLU A 9 -4.959 -5.260 -10.557 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.406 -3.778 -9.897 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.469 -5.637 -11.513 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.749 -6.730 -10.347 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.812 -7.205 -9.509 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.021 -5.524 -9.059 1.00 0.00 H new ATOM 147 N THR A 10 -5.880 -5.683 -7.691 1.00 0.00 N ATOM 148 CA THR A 10 -5.866 -6.001 -6.234 1.00 0.00 C ATOM 149 C THR A 10 -4.855 -5.108 -5.517 1.00 0.00 C ATOM 150 O THR A 10 -4.238 -5.509 -4.549 1.00 0.00 O ATOM 151 CB THR A 10 -5.483 -7.471 -6.036 1.00 0.00 C ATOM 152 OG1 THR A 10 -5.455 -7.767 -4.646 1.00 0.00 O ATOM 153 CG2 THR A 10 -4.104 -7.728 -6.642 1.00 0.00 C ATOM 0 H THR A 10 -5.102 -6.066 -8.228 1.00 0.00 H new ATOM 0 HA THR A 10 -6.858 -5.823 -5.818 1.00 0.00 H new ATOM 0 HB THR A 10 -6.217 -8.108 -6.530 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.820 -7.170 -4.197 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.833 -8.774 -6.500 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.127 -7.500 -7.708 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.367 -7.093 -6.151 1.00 0.00 H new ATOM 161 N CYS A 11 -4.680 -3.899 -5.975 1.00 0.00 N ATOM 162 CA CYS A 11 -3.707 -2.989 -5.306 1.00 0.00 C ATOM 163 C CYS A 11 -4.166 -1.539 -5.475 1.00 0.00 C ATOM 164 O CYS A 11 -4.966 -1.222 -6.333 1.00 0.00 O ATOM 165 CB CYS A 11 -2.313 -3.151 -5.925 1.00 0.00 C ATOM 166 SG CYS A 11 -2.090 -4.838 -6.550 1.00 0.00 S ATOM 0 H CYS A 11 -5.166 -3.503 -6.780 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.659 -3.244 -4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.184 -2.436 -6.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.549 -2.929 -5.180 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.176 -4.835 -7.847 1.00 0.00 H new ATOM 172 N SER A 12 -3.663 -0.655 -4.657 1.00 0.00 N ATOM 173 CA SER A 12 -4.066 0.779 -4.764 1.00 0.00 C ATOM 174 C SER A 12 -2.835 1.644 -5.054 1.00 0.00 C ATOM 175 O SER A 12 -2.938 2.838 -5.254 1.00 0.00 O ATOM 176 CB SER A 12 -4.713 1.229 -3.452 1.00 0.00 C ATOM 177 OG SER A 12 -5.982 0.603 -3.315 1.00 0.00 O ATOM 0 H SER A 12 -2.990 -0.862 -3.919 1.00 0.00 H new ATOM 0 HA SER A 12 -4.782 0.891 -5.578 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.073 0.968 -2.609 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.826 2.313 -3.442 1.00 0.00 H new ATOM 0 HG SER A 12 -6.398 0.888 -2.475 1.00 0.00 H new ATOM 183 N LYS A 13 -1.672 1.052 -5.084 1.00 0.00 N ATOM 184 CA LYS A 13 -0.440 1.842 -5.372 1.00 0.00 C ATOM 185 C LYS A 13 0.736 0.880 -5.635 1.00 0.00 C ATOM 186 O LYS A 13 1.674 0.789 -4.876 1.00 0.00 O ATOM 187 CB LYS A 13 -0.143 2.787 -4.202 1.00 0.00 C ATOM 188 CG LYS A 13 0.475 2.030 -3.028 1.00 0.00 C ATOM 189 CD LYS A 13 -0.272 0.718 -2.786 1.00 0.00 C ATOM 190 CE LYS A 13 -1.719 1.026 -2.416 1.00 0.00 C ATOM 191 NZ LYS A 13 -1.975 0.599 -1.012 1.00 0.00 N ATOM 0 H LYS A 13 -1.521 0.056 -4.922 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.588 2.451 -6.264 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.536 3.574 -4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.064 3.274 -3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.526 1.825 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.439 2.647 -2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.237 0.096 -3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.208 0.154 -1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.914 2.093 -2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.397 0.508 -3.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.957 0.824 -0.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.822 -0.426 -0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.325 1.100 -0.373 1.00 0.00 H new ATOM 243 N LEU A 16 4.370 2.603 -5.833 1.00 0.00 N ATOM 244 CA LEU A 16 5.146 2.987 -4.620 1.00 0.00 C ATOM 245 C LEU A 16 6.003 1.820 -4.156 1.00 0.00 C ATOM 246 O LEU A 16 6.886 1.972 -3.335 1.00 0.00 O ATOM 247 CB LEU A 16 4.189 3.352 -3.491 1.00 0.00 C ATOM 248 CG LEU A 16 3.131 4.330 -3.997 1.00 0.00 C ATOM 249 CD1 LEU A 16 2.231 4.752 -2.833 1.00 0.00 C ATOM 250 CD2 LEU A 16 3.821 5.562 -4.581 1.00 0.00 C ATOM 0 HA LEU A 16 5.779 3.838 -4.871 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.709 2.453 -3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.742 3.798 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 16 2.527 3.851 -4.767 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.475 5.450 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.743 3.873 -2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.834 5.234 -2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.069 6.263 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.422 6.042 -3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.465 5.261 -5.408 1.00 0.00 H new ATOM 262 N VAL A 17 5.746 0.654 -4.660 1.00 0.00 N ATOM 263 CA VAL A 17 6.546 -0.521 -4.230 1.00 0.00 C ATOM 264 C VAL A 17 8.016 -0.296 -4.589 1.00 0.00 C ATOM 265 O VAL A 17 8.891 -1.016 -4.150 1.00 0.00 O ATOM 266 CB VAL A 17 6.026 -1.781 -4.926 1.00 0.00 C ATOM 267 CG1 VAL A 17 6.148 -1.617 -6.442 1.00 0.00 C ATOM 268 CG2 VAL A 17 6.849 -2.990 -4.475 1.00 0.00 C ATOM 0 H VAL A 17 5.019 0.461 -5.349 1.00 0.00 H new ATOM 0 HA VAL A 17 6.455 -0.648 -3.151 1.00 0.00 H new ATOM 0 HB VAL A 17 4.980 -1.935 -4.662 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.777 -2.515 -6.936 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.560 -0.757 -6.763 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.194 -1.462 -6.708 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.479 -3.887 -4.971 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.896 -2.836 -4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.760 -3.109 -3.395 1.00 0.00 H new ATOM 278 N GLY A 18 8.293 0.699 -5.386 1.00 0.00 N ATOM 279 CA GLY A 18 9.703 0.976 -5.775 1.00 0.00 C ATOM 280 C GLY A 18 10.500 1.437 -4.559 1.00 0.00 C ATOM 281 O GLY A 18 11.520 0.861 -4.234 1.00 0.00 O ATOM 0 H GLY A 18 7.601 1.333 -5.785 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.155 0.079 -6.197 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.731 1.742 -6.550 1.00 0.00 H new ATOM 285 N TRP A 19 10.065 2.461 -3.868 1.00 0.00 N ATOM 286 CA TRP A 19 10.855 2.889 -2.683 1.00 0.00 C ATOM 287 C TRP A 19 10.471 2.040 -1.470 1.00 0.00 C ATOM 288 O TRP A 19 10.848 2.328 -0.351 1.00 0.00 O ATOM 289 CB TRP A 19 10.696 4.389 -2.385 1.00 0.00 C ATOM 290 CG TRP A 19 9.283 4.866 -2.469 1.00 0.00 C ATOM 291 CD1 TRP A 19 8.818 5.726 -3.405 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.166 4.585 -1.582 1.00 0.00 C ATOM 293 NE1 TRP A 19 7.487 5.992 -3.146 1.00 0.00 N ATOM 294 CE2 TRP A 19 7.038 5.309 -2.035 1.00 0.00 C ATOM 295 CE3 TRP A 19 8.019 3.779 -0.442 1.00 0.00 C ATOM 296 CZ2 TRP A 19 5.812 5.241 -1.377 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.783 3.703 0.219 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.682 4.433 -0.247 1.00 0.00 C ATOM 0 H TRP A 19 9.224 3.002 -4.067 1.00 0.00 H new ATOM 0 HA TRP A 19 11.909 2.731 -2.909 1.00 0.00 H new ATOM 0 HB2 TRP A 19 11.082 4.596 -1.387 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.306 4.958 -3.087 1.00 0.00 H new ATOM 0 HD1 TRP A 19 9.393 6.137 -4.221 1.00 0.00 H new ATOM 0 HE1 TRP A 19 6.908 6.617 -3.707 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.862 3.214 -0.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 4.968 5.810 -1.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.680 3.077 1.093 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.734 4.370 0.267 1.00 0.00 H new ATOM 309 N TRP A 20 9.764 0.961 -1.693 1.00 0.00 N ATOM 310 CA TRP A 20 9.404 0.054 -0.569 1.00 0.00 C ATOM 311 C TRP A 20 10.582 -0.887 -0.353 1.00 0.00 C ATOM 312 O TRP A 20 10.895 -1.277 0.752 1.00 0.00 O ATOM 313 CB TRP A 20 8.185 -0.790 -0.943 1.00 0.00 C ATOM 314 CG TRP A 20 6.928 -0.160 -0.463 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.854 0.938 0.293 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.560 -0.584 -0.702 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.525 1.230 0.530 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.687 0.312 -0.059 1.00 0.00 C ATOM 319 CE3 TRP A 20 5.008 -1.651 -1.409 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.301 0.156 -0.116 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.615 -1.823 -1.475 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.762 -0.919 -0.827 1.00 0.00 C ATOM 0 H TRP A 20 9.421 0.671 -2.609 1.00 0.00 H new ATOM 0 HA TRP A 20 9.177 0.637 0.324 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.143 -0.913 -2.025 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.283 -1.786 -0.512 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.696 1.506 0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.204 2.030 1.076 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.658 -2.353 -1.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.652 0.859 0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.200 -2.654 -2.026 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.692 -1.053 -0.877 1.00 0.00 H new ATOM 333 N ASP A 21 11.230 -1.255 -1.423 1.00 0.00 N ATOM 334 CA ASP A 21 12.394 -2.174 -1.320 1.00 0.00 C ATOM 335 C ASP A 21 13.356 -1.659 -0.249 1.00 0.00 C ATOM 336 O ASP A 21 13.971 -2.422 0.465 1.00 0.00 O ATOM 337 CB ASP A 21 13.106 -2.229 -2.674 1.00 0.00 C ATOM 338 CG ASP A 21 14.499 -2.841 -2.501 1.00 0.00 C ATOM 339 OD1 ASP A 21 15.381 -2.138 -2.037 1.00 0.00 O ATOM 340 OD2 ASP A 21 14.657 -4.006 -2.831 1.00 0.00 O ATOM 0 H ASP A 21 11.000 -0.955 -2.371 1.00 0.00 H new ATOM 0 HA ASP A 21 12.056 -3.173 -1.045 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.523 -2.822 -3.378 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.188 -1.226 -3.093 1.00 0.00 H new ATOM 345 N GLN A 22 13.490 -0.369 -0.133 1.00 0.00 N ATOM 346 CA GLN A 22 14.409 0.194 0.897 1.00 0.00 C ATOM 347 C GLN A 22 13.636 0.415 2.197 1.00 0.00 C ATOM 348 O GLN A 22 14.208 0.472 3.267 1.00 0.00 O ATOM 349 CB GLN A 22 14.984 1.526 0.405 1.00 0.00 C ATOM 350 CG GLN A 22 13.869 2.570 0.323 1.00 0.00 C ATOM 351 CD GLN A 22 14.418 3.854 -0.301 1.00 0.00 C ATOM 352 OE1 GLN A 22 15.586 3.934 -0.628 1.00 0.00 O ATOM 353 NE2 GLN A 22 13.620 4.871 -0.484 1.00 0.00 N ATOM 0 H GLN A 22 13.004 0.321 -0.706 1.00 0.00 H new ATOM 0 HA GLN A 22 15.228 -0.504 1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.766 1.868 1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.445 1.395 -0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.041 2.188 -0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.475 2.776 1.318 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.640 4.806 -0.210 1.00 0.00 H new ATOM 0 HE22 GLN A 22 13.977 5.731 -0.901 1.00 0.00 H new ATOM 362 N PHE A 23 12.338 0.538 2.117 1.00 0.00 N ATOM 363 CA PHE A 23 11.538 0.751 3.355 1.00 0.00 C ATOM 364 C PHE A 23 11.605 -0.502 4.233 1.00 0.00 C ATOM 365 O PHE A 23 11.626 -0.412 5.444 1.00 0.00 O ATOM 366 CB PHE A 23 10.075 1.035 2.998 1.00 0.00 C ATOM 367 CG PHE A 23 9.243 0.938 4.257 1.00 0.00 C ATOM 368 CD1 PHE A 23 9.161 2.030 5.126 1.00 0.00 C ATOM 369 CD2 PHE A 23 8.578 -0.255 4.564 1.00 0.00 C ATOM 370 CE1 PHE A 23 8.409 1.932 6.301 1.00 0.00 C ATOM 371 CE2 PHE A 23 7.828 -0.354 5.742 1.00 0.00 C ATOM 372 CZ PHE A 23 7.742 0.741 6.610 1.00 0.00 C ATOM 0 H PHE A 23 11.800 0.500 1.251 1.00 0.00 H new ATOM 0 HA PHE A 23 11.949 1.604 3.895 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.979 2.027 2.557 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.721 0.320 2.255 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.678 2.948 4.890 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.643 -1.098 3.893 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.343 2.777 6.971 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.316 -1.274 5.981 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.161 0.667 7.518 1.00 0.00 H new ATOM 382 N LYS A 24 11.626 -1.667 3.633 1.00 0.00 N ATOM 383 CA LYS A 24 11.683 -2.929 4.432 1.00 0.00 C ATOM 384 C LYS A 24 12.596 -2.725 5.634 1.00 0.00 C ATOM 385 O LYS A 24 12.415 -3.316 6.681 1.00 0.00 O ATOM 386 CB LYS A 24 12.214 -4.081 3.568 1.00 0.00 C ATOM 387 CG LYS A 24 13.327 -3.584 2.640 1.00 0.00 C ATOM 388 CD LYS A 24 14.690 -3.921 3.245 1.00 0.00 C ATOM 389 CE LYS A 24 15.540 -4.657 2.207 1.00 0.00 C ATOM 390 NZ LYS A 24 15.981 -5.968 2.761 1.00 0.00 N ATOM 0 H LYS A 24 11.606 -1.798 2.622 1.00 0.00 H new ATOM 0 HA LYS A 24 10.679 -3.181 4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.594 -4.878 4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.402 -4.505 2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.229 -4.047 1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.239 -2.507 2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.194 -3.009 3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.563 -4.541 4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.964 -4.812 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.407 -4.054 1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.558 -6.467 2.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.545 -5.810 3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.147 -6.544 2.996 1.00 0.00 H new ATOM 404 N ARG A 25 13.567 -1.881 5.487 1.00 0.00 N ATOM 405 CA ARG A 25 14.496 -1.601 6.588 1.00 0.00 C ATOM 406 C ARG A 25 14.410 -0.112 6.921 1.00 0.00 C ATOM 407 O ARG A 25 13.957 0.683 6.120 1.00 0.00 O ATOM 408 CB ARG A 25 15.905 -2.004 6.125 1.00 0.00 C ATOM 409 CG ARG A 25 16.909 -0.849 6.254 1.00 0.00 C ATOM 410 CD ARG A 25 16.762 0.087 5.053 1.00 0.00 C ATOM 411 NE ARG A 25 16.218 1.397 5.505 1.00 0.00 N ATOM 412 CZ ARG A 25 16.045 2.362 4.645 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.077 2.966 4.125 1.00 0.00 N ATOM 414 NH2 ARG A 25 14.839 2.724 4.302 1.00 0.00 N ATOM 0 H ARG A 25 13.755 -1.365 4.628 1.00 0.00 H new ATOM 0 HA ARG A 25 14.250 -2.164 7.488 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.251 -2.852 6.716 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.864 -2.334 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 16.733 -0.301 7.180 1.00 0.00 H new ATOM 0 HG3 ARG A 25 17.925 -1.240 6.303 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.729 0.230 4.570 1.00 0.00 H new ATOM 0 HD3 ARG A 25 16.098 -0.358 4.312 1.00 0.00 H new ATOM 0 HE ARG A 25 15.981 1.540 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.020 2.684 4.391 1.00 0.00 H new ATOM 0 HH12 ARG A 25 16.941 3.721 3.452 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.030 2.252 4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 25 14.705 3.479 3.629 1.00 0.00 H new