USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 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 Set 1.1: A 10 THR OG1 : rot 180:sc= 0.00476 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -140:sc= -3.94! (180deg=-6.74!) USER MOD Single : A 1 MET CE :methyl 158:sc= -0.34 (180deg=-1.92!) USER MOD Single : A 1 MET N :NH3+ -161:sc= -0.676 (180deg=-1.56!) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot -147:sc= -1.7! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.537 K(o=-0.54,f=-1.9!) USER MOD Single : A 24 LYS NZ :NH3+ -116:sc= -0.178 (180deg=-0.706) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.451 4.822 7.392 1.00 0.00 N ATOM 2 CA MET A 1 -13.948 4.112 6.182 1.00 0.00 C ATOM 3 C MET A 1 -13.256 2.812 6.605 1.00 0.00 C ATOM 4 O MET A 1 -12.085 2.810 6.931 1.00 0.00 O ATOM 5 CB MET A 1 -12.953 4.998 5.439 1.00 0.00 C ATOM 6 CG MET A 1 -13.353 6.469 5.583 1.00 0.00 C ATOM 7 SD MET A 1 -11.967 7.523 5.089 1.00 0.00 S ATOM 8 CE MET A 1 -11.535 6.637 3.571 1.00 0.00 C ATOM 0 H1 MET A 1 -15.179 5.510 7.113 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.861 4.132 8.054 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.664 5.320 7.855 1.00 0.00 H new ATOM 0 HA MET A 1 -14.787 3.884 5.524 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.950 4.845 5.836 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.924 4.722 4.385 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.224 6.682 4.964 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.635 6.681 6.614 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.983 7.302 2.906 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.916 5.774 3.817 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.445 6.301 3.074 1.00 0.00 H new ATOM 20 N PRO A 2 -14.014 1.748 6.601 1.00 0.00 N ATOM 21 CA PRO A 2 -13.529 0.416 6.993 1.00 0.00 C ATOM 22 C PRO A 2 -12.816 -0.276 5.829 1.00 0.00 C ATOM 23 O PRO A 2 -11.618 -0.476 5.851 1.00 0.00 O ATOM 24 CB PRO A 2 -14.817 -0.328 7.357 1.00 0.00 C ATOM 25 CG PRO A 2 -15.969 0.395 6.616 1.00 0.00 C ATOM 26 CD PRO A 2 -15.434 1.781 6.210 1.00 0.00 C ATOM 0 HA PRO A 2 -12.803 0.449 7.806 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.759 -1.374 7.056 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.981 -0.315 8.435 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.280 -0.172 5.739 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.843 0.491 7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.549 1.955 5.140 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.970 2.580 6.722 1.00 0.00 H new ATOM 34 N LEU A 3 -13.547 -0.654 4.822 1.00 0.00 N ATOM 35 CA LEU A 3 -12.924 -1.346 3.663 1.00 0.00 C ATOM 36 C LEU A 3 -12.023 -0.377 2.899 1.00 0.00 C ATOM 37 O LEU A 3 -11.034 -0.768 2.313 1.00 0.00 O ATOM 38 CB LEU A 3 -14.028 -1.850 2.739 1.00 0.00 C ATOM 39 CG LEU A 3 -14.467 -3.245 3.184 1.00 0.00 C ATOM 40 CD1 LEU A 3 -15.918 -3.195 3.662 1.00 0.00 C ATOM 41 CD2 LEU A 3 -14.351 -4.214 2.007 1.00 0.00 C ATOM 0 H LEU A 3 -14.555 -0.513 4.751 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.322 -2.183 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.876 -1.166 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.670 -1.881 1.710 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.828 -3.584 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.231 -4.190 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.001 -2.504 4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.558 -2.856 2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.664 -5.209 2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.990 -3.874 1.192 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.316 -4.250 1.666 1.00 0.00 H new ATOM 53 N VAL A 4 -12.356 0.883 2.895 1.00 0.00 N ATOM 54 CA VAL A 4 -11.513 1.869 2.165 1.00 0.00 C ATOM 55 C VAL A 4 -10.154 1.983 2.856 1.00 0.00 C ATOM 56 O VAL A 4 -9.193 2.458 2.283 1.00 0.00 O ATOM 57 CB VAL A 4 -12.205 3.232 2.165 1.00 0.00 C ATOM 58 CG1 VAL A 4 -11.594 4.116 1.077 1.00 0.00 C ATOM 59 CG2 VAL A 4 -13.698 3.044 1.888 1.00 0.00 C ATOM 0 H VAL A 4 -13.174 1.272 3.365 1.00 0.00 H new ATOM 0 HA VAL A 4 -11.371 1.537 1.136 1.00 0.00 H new ATOM 0 HB VAL A 4 -12.071 3.707 3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -12.088 5.088 1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.530 4.250 1.272 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -11.728 3.642 0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -14.193 4.015 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -13.831 2.569 0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -14.135 2.414 2.663 1.00 0.00 H new ATOM 69 N ASP A 5 -10.063 1.547 4.082 1.00 0.00 N ATOM 70 CA ASP A 5 -8.762 1.629 4.804 1.00 0.00 C ATOM 71 C ASP A 5 -7.844 0.507 4.315 1.00 0.00 C ATOM 72 O ASP A 5 -6.668 0.708 4.084 1.00 0.00 O ATOM 73 CB ASP A 5 -9.000 1.475 6.308 1.00 0.00 C ATOM 74 CG ASP A 5 -7.658 1.299 7.021 1.00 0.00 C ATOM 75 OD1 ASP A 5 -6.670 1.808 6.517 1.00 0.00 O ATOM 76 OD2 ASP A 5 -7.640 0.658 8.059 1.00 0.00 O ATOM 0 H ASP A 5 -10.831 1.138 4.614 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.296 2.595 4.610 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.518 2.352 6.697 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.641 0.615 6.499 1.00 0.00 H new ATOM 81 N PHE A 6 -8.373 -0.674 4.156 1.00 0.00 N ATOM 82 CA PHE A 6 -7.536 -1.811 3.682 1.00 0.00 C ATOM 83 C PHE A 6 -7.377 -1.728 2.162 1.00 0.00 C ATOM 84 O PHE A 6 -6.470 -2.301 1.590 1.00 0.00 O ATOM 85 CB PHE A 6 -8.218 -3.129 4.052 1.00 0.00 C ATOM 86 CG PHE A 6 -7.170 -4.183 4.317 1.00 0.00 C ATOM 87 CD1 PHE A 6 -6.152 -3.940 5.246 1.00 0.00 C ATOM 88 CD2 PHE A 6 -7.218 -5.404 3.634 1.00 0.00 C ATOM 89 CE1 PHE A 6 -5.182 -4.919 5.492 1.00 0.00 C ATOM 90 CE2 PHE A 6 -6.248 -6.382 3.880 1.00 0.00 C ATOM 91 CZ PHE A 6 -5.230 -6.140 4.809 1.00 0.00 C ATOM 0 H PHE A 6 -9.351 -0.901 4.334 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.554 -1.763 4.152 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.842 -2.992 4.935 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.875 -3.450 3.244 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.115 -2.998 5.773 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.004 -5.591 2.917 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.396 -4.732 6.209 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.285 -7.324 3.353 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.482 -6.895 4.999 1.00 0.00 H new ATOM 101 N PHE A 7 -8.253 -1.020 1.504 1.00 0.00 N ATOM 102 CA PHE A 7 -8.155 -0.903 0.023 1.00 0.00 C ATOM 103 C PHE A 7 -6.872 -0.154 -0.348 1.00 0.00 C ATOM 104 O PHE A 7 -6.042 -0.656 -1.079 1.00 0.00 O ATOM 105 CB PHE A 7 -9.372 -0.141 -0.510 1.00 0.00 C ATOM 106 CG PHE A 7 -10.146 -1.029 -1.456 1.00 0.00 C ATOM 107 CD1 PHE A 7 -9.601 -1.376 -2.698 1.00 0.00 C ATOM 108 CD2 PHE A 7 -11.411 -1.504 -1.090 1.00 0.00 C ATOM 109 CE1 PHE A 7 -10.320 -2.199 -3.573 1.00 0.00 C ATOM 110 CE2 PHE A 7 -12.130 -2.326 -1.965 1.00 0.00 C ATOM 111 CZ PHE A 7 -11.585 -2.674 -3.207 1.00 0.00 C ATOM 0 H PHE A 7 -9.032 -0.517 1.929 1.00 0.00 H new ATOM 0 HA PHE A 7 -8.130 -1.898 -0.420 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -10.010 0.171 0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.051 0.765 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.626 -1.009 -2.981 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.832 -1.236 -0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -9.899 -2.467 -4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -13.106 -2.692 -1.682 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.140 -3.308 -3.882 1.00 0.00 H new ATOM 121 N CYS A 8 -6.698 1.040 0.152 1.00 0.00 N ATOM 122 CA CYS A 8 -5.464 1.811 -0.174 1.00 0.00 C ATOM 123 C CYS A 8 -4.252 1.109 0.436 1.00 0.00 C ATOM 124 O CYS A 8 -3.146 1.221 -0.055 1.00 0.00 O ATOM 125 CB CYS A 8 -5.577 3.226 0.398 1.00 0.00 C ATOM 126 SG CYS A 8 -5.046 4.425 -0.850 1.00 0.00 S ATOM 0 H CYS A 8 -7.356 1.514 0.771 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.346 1.868 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.605 3.428 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.961 3.319 1.292 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.144 5.627 -0.366 1.00 0.00 H new ATOM 132 N GLU A 9 -4.449 0.378 1.499 1.00 0.00 N ATOM 133 CA GLU A 9 -3.308 -0.336 2.129 1.00 0.00 C ATOM 134 C GLU A 9 -2.479 -1.008 1.036 1.00 0.00 C ATOM 135 O GLU A 9 -1.301 -0.750 0.887 1.00 0.00 O ATOM 136 CB GLU A 9 -3.847 -1.397 3.087 1.00 0.00 C ATOM 137 CG GLU A 9 -2.997 -1.415 4.355 1.00 0.00 C ATOM 138 CD GLU A 9 -3.645 -0.526 5.418 1.00 0.00 C ATOM 139 OE1 GLU A 9 -4.861 -0.433 5.424 1.00 0.00 O ATOM 140 OE2 GLU A 9 -2.913 0.049 6.207 1.00 0.00 O ATOM 0 H GLU A 9 -5.351 0.246 1.957 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.686 0.368 2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.886 -1.183 3.336 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.828 -2.377 2.610 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.903 -2.435 4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.990 -1.061 4.135 1.00 0.00 H new ATOM 147 N THR A 10 -3.090 -1.864 0.264 1.00 0.00 N ATOM 148 CA THR A 10 -2.343 -2.549 -0.826 1.00 0.00 C ATOM 149 C THR A 10 -3.255 -2.716 -2.047 1.00 0.00 C ATOM 150 O THR A 10 -3.918 -3.722 -2.201 1.00 0.00 O ATOM 151 CB THR A 10 -1.881 -3.925 -0.342 1.00 0.00 C ATOM 152 OG1 THR A 10 -1.148 -4.569 -1.376 1.00 0.00 O ATOM 153 CG2 THR A 10 -3.099 -4.773 0.026 1.00 0.00 C ATOM 0 H THR A 10 -4.075 -2.118 0.342 1.00 0.00 H new ATOM 0 HA THR A 10 -1.475 -1.950 -1.102 1.00 0.00 H new ATOM 0 HB THR A 10 -1.244 -3.807 0.535 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.850 -5.450 -1.066 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.769 -5.753 0.371 1.00 0.00 H new ATOM 0 HG22 THR A 10 -3.660 -4.279 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.737 -4.892 -0.849 1.00 0.00 H new ATOM 161 N CYS A 11 -3.304 -1.734 -2.909 1.00 0.00 N ATOM 162 CA CYS A 11 -4.191 -1.847 -4.108 1.00 0.00 C ATOM 163 C CYS A 11 -3.617 -1.109 -5.328 1.00 0.00 C ATOM 164 O CYS A 11 -2.758 -1.615 -6.023 1.00 0.00 O ATOM 165 CB CYS A 11 -5.539 -1.246 -3.775 1.00 0.00 C ATOM 166 SG CYS A 11 -6.623 -2.517 -3.081 1.00 0.00 S ATOM 0 H CYS A 11 -2.774 -0.866 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.275 -2.904 -4.361 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.417 -0.430 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.989 -0.821 -4.672 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.853 -2.275 -3.427 1.00 0.00 H new ATOM 172 N SER A 12 -4.121 0.071 -5.616 1.00 0.00 N ATOM 173 CA SER A 12 -3.656 0.832 -6.809 1.00 0.00 C ATOM 174 C SER A 12 -2.298 1.478 -6.567 1.00 0.00 C ATOM 175 O SER A 12 -1.927 2.408 -7.256 1.00 0.00 O ATOM 176 CB SER A 12 -4.661 1.937 -7.113 1.00 0.00 C ATOM 177 OG SER A 12 -5.845 1.364 -7.652 1.00 0.00 O ATOM 0 H SER A 12 -4.842 0.538 -5.066 1.00 0.00 H new ATOM 0 HA SER A 12 -3.568 0.134 -7.641 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.894 2.492 -6.204 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.234 2.648 -7.820 1.00 0.00 H new ATOM 0 HG SER A 12 -6.493 2.073 -7.846 1.00 0.00 H new ATOM 183 N LYS A 13 -1.539 1.023 -5.611 1.00 0.00 N ATOM 184 CA LYS A 13 -0.211 1.687 -5.402 1.00 0.00 C ATOM 185 C LYS A 13 0.992 0.756 -5.704 1.00 0.00 C ATOM 186 O LYS A 13 1.951 0.725 -4.963 1.00 0.00 O ATOM 187 CB LYS A 13 -0.131 2.275 -3.982 1.00 0.00 C ATOM 188 CG LYS A 13 0.281 1.244 -2.928 1.00 0.00 C ATOM 189 CD LYS A 13 -0.752 0.138 -2.834 1.00 0.00 C ATOM 190 CE LYS A 13 -0.265 -1.037 -3.663 1.00 0.00 C ATOM 191 NZ LYS A 13 -0.124 -2.249 -2.807 1.00 0.00 N ATOM 0 H LYS A 13 -1.762 0.250 -4.984 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.140 2.499 -6.125 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.584 3.098 -3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.101 2.693 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.252 0.821 -3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.391 1.730 -1.959 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.894 -0.162 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.717 0.487 -3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.967 -1.235 -4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.693 -0.794 -4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.736 -2.767 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.057 -1.963 -1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.953 -2.863 -2.936 1.00 0.00 H new ATOM 243 N LEU A 16 4.362 2.582 -5.763 1.00 0.00 N ATOM 244 CA LEU A 16 5.048 2.940 -4.493 1.00 0.00 C ATOM 245 C LEU A 16 5.919 1.780 -4.040 1.00 0.00 C ATOM 246 O LEU A 16 6.883 1.949 -3.320 1.00 0.00 O ATOM 247 CB LEU A 16 4.009 3.205 -3.410 1.00 0.00 C ATOM 248 CG LEU A 16 2.878 4.062 -3.969 1.00 0.00 C ATOM 249 CD1 LEU A 16 1.981 4.523 -2.818 1.00 0.00 C ATOM 250 CD2 LEU A 16 3.471 5.279 -4.676 1.00 0.00 C ATOM 0 HA LEU A 16 5.658 3.828 -4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.611 2.261 -3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.475 3.710 -2.564 1.00 0.00 H new ATOM 0 HG LEU A 16 2.289 3.481 -4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.170 5.136 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.564 3.653 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.569 5.109 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.666 5.895 -5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.055 5.864 -3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.115 4.948 -5.491 1.00 0.00 H new ATOM 262 N VAL A 17 5.575 0.599 -4.447 1.00 0.00 N ATOM 263 CA VAL A 17 6.369 -0.585 -4.033 1.00 0.00 C ATOM 264 C VAL A 17 7.821 -0.398 -4.467 1.00 0.00 C ATOM 265 O VAL A 17 8.714 -1.075 -3.999 1.00 0.00 O ATOM 266 CB VAL A 17 5.793 -1.848 -4.678 1.00 0.00 C ATOM 267 CG1 VAL A 17 5.810 -1.701 -6.200 1.00 0.00 C ATOM 268 CG2 VAL A 17 6.640 -3.059 -4.276 1.00 0.00 C ATOM 0 H VAL A 17 4.777 0.399 -5.050 1.00 0.00 H new ATOM 0 HA VAL A 17 6.325 -0.690 -2.949 1.00 0.00 H new ATOM 0 HB VAL A 17 4.767 -1.990 -4.338 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.399 -2.601 -6.657 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.207 -0.840 -6.489 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.835 -1.557 -6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.230 -3.958 -4.735 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.666 -2.914 -4.615 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.628 -3.168 -3.191 1.00 0.00 H new ATOM 278 N GLY A 18 8.060 0.522 -5.357 1.00 0.00 N ATOM 279 CA GLY A 18 9.452 0.762 -5.823 1.00 0.00 C ATOM 280 C GLY A 18 10.288 1.310 -4.672 1.00 0.00 C ATOM 281 O GLY A 18 11.339 0.783 -4.363 1.00 0.00 O ATOM 0 H GLY A 18 7.351 1.119 -5.782 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.888 -0.166 -6.193 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.452 1.467 -6.654 1.00 0.00 H new ATOM 285 N TRP A 19 9.846 2.353 -4.016 1.00 0.00 N ATOM 286 CA TRP A 19 10.662 2.870 -2.890 1.00 0.00 C ATOM 287 C TRP A 19 10.316 2.110 -1.607 1.00 0.00 C ATOM 288 O TRP A 19 10.678 2.509 -0.518 1.00 0.00 O ATOM 289 CB TRP A 19 10.498 4.387 -2.698 1.00 0.00 C ATOM 290 CG TRP A 19 9.079 4.846 -2.770 1.00 0.00 C ATOM 291 CD1 TRP A 19 8.566 5.617 -3.757 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.006 4.640 -1.814 1.00 0.00 C ATOM 293 NE1 TRP A 19 7.246 5.897 -3.465 1.00 0.00 N ATOM 294 CE2 TRP A 19 6.852 5.314 -2.279 1.00 0.00 C ATOM 295 CE3 TRP A 19 7.919 3.938 -0.603 1.00 0.00 C ATOM 296 CZ2 TRP A 19 5.658 5.296 -1.562 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.717 3.913 0.117 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.588 4.591 -0.359 1.00 0.00 C ATOM 0 H TRP A 19 8.978 2.854 -4.208 1.00 0.00 H new ATOM 0 HA TRP A 19 11.711 2.702 -3.132 1.00 0.00 H new ATOM 0 HB2 TRP A 19 10.915 4.670 -1.731 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.079 4.907 -3.460 1.00 0.00 H new ATOM 0 HD1 TRP A 19 9.102 5.958 -4.631 1.00 0.00 H new ATOM 0 HE1 TRP A 19 6.637 6.465 -4.054 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.783 3.414 -0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 4.792 5.824 -1.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.661 3.366 1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.666 4.569 0.203 1.00 0.00 H new ATOM 309 N TRP A 20 9.659 0.985 -1.736 1.00 0.00 N ATOM 310 CA TRP A 20 9.338 0.159 -0.538 1.00 0.00 C ATOM 311 C TRP A 20 10.512 -0.787 -0.312 1.00 0.00 C ATOM 312 O TRP A 20 10.886 -1.094 0.801 1.00 0.00 O ATOM 313 CB TRP A 20 8.090 -0.685 -0.796 1.00 0.00 C ATOM 314 CG TRP A 20 6.860 0.028 -0.366 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.829 1.170 0.327 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.478 -0.346 -0.597 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.509 1.531 0.532 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.639 0.622 -0.018 1.00 0.00 C ATOM 319 CE3 TRP A 20 4.889 -1.424 -1.251 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.249 0.523 -0.084 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.491 -1.540 -1.327 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.671 -0.565 -0.743 1.00 0.00 C ATOM 0 H TRP A 20 9.331 0.604 -2.623 1.00 0.00 H new ATOM 0 HA TRP A 20 9.162 0.804 0.323 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.023 -0.924 -1.857 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.171 -1.631 -0.261 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.692 1.721 0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.217 2.371 1.032 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.513 -2.179 -1.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.626 1.280 0.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.047 -2.382 -1.837 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.596 -0.654 -0.802 1.00 0.00 H new ATOM 333 N ASP A 21 11.090 -1.254 -1.384 1.00 0.00 N ATOM 334 CA ASP A 21 12.244 -2.185 -1.275 1.00 0.00 C ATOM 335 C ASP A 21 13.230 -1.654 -0.228 1.00 0.00 C ATOM 336 O ASP A 21 13.636 -2.364 0.670 1.00 0.00 O ATOM 337 CB ASP A 21 12.931 -2.289 -2.644 1.00 0.00 C ATOM 338 CG ASP A 21 14.362 -2.811 -2.479 1.00 0.00 C ATOM 339 OD1 ASP A 21 14.530 -4.018 -2.438 1.00 0.00 O ATOM 340 OD2 ASP A 21 15.264 -1.993 -2.395 1.00 0.00 O ATOM 0 H ASP A 21 10.809 -1.028 -2.338 1.00 0.00 H new ATOM 0 HA ASP A 21 11.901 -3.173 -0.967 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.365 -2.957 -3.293 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.946 -1.312 -3.127 1.00 0.00 H new ATOM 345 N GLN A 22 13.621 -0.414 -0.338 1.00 0.00 N ATOM 346 CA GLN A 22 14.584 0.156 0.648 1.00 0.00 C ATOM 347 C GLN A 22 13.936 0.209 2.035 1.00 0.00 C ATOM 348 O GLN A 22 14.600 0.080 3.045 1.00 0.00 O ATOM 349 CB GLN A 22 14.979 1.568 0.213 1.00 0.00 C ATOM 350 CG GLN A 22 13.777 2.502 0.350 1.00 0.00 C ATOM 351 CD GLN A 22 14.235 3.949 0.157 1.00 0.00 C ATOM 352 OE1 GLN A 22 15.354 4.292 0.481 1.00 0.00 O ATOM 353 NE2 GLN A 22 13.412 4.818 -0.361 1.00 0.00 N ATOM 0 H GLN A 22 13.316 0.230 -1.068 1.00 0.00 H new ATOM 0 HA GLN A 22 15.472 -0.475 0.692 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.805 1.930 0.825 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.328 1.557 -0.820 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.018 2.247 -0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.319 2.382 1.332 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.472 4.531 -0.633 1.00 0.00 H new ATOM 0 HE22 GLN A 22 13.708 5.785 -0.494 1.00 0.00 H new ATOM 362 N PHE A 23 12.647 0.399 2.094 1.00 0.00 N ATOM 363 CA PHE A 23 11.958 0.463 3.418 1.00 0.00 C ATOM 364 C PHE A 23 12.207 -0.828 4.210 1.00 0.00 C ATOM 365 O PHE A 23 11.922 -0.901 5.388 1.00 0.00 O ATOM 366 CB PHE A 23 10.449 0.638 3.204 1.00 0.00 C ATOM 367 CG PHE A 23 9.723 0.320 4.492 1.00 0.00 C ATOM 368 CD1 PHE A 23 9.364 -1.002 4.780 1.00 0.00 C ATOM 369 CD2 PHE A 23 9.424 1.341 5.403 1.00 0.00 C ATOM 370 CE1 PHE A 23 8.707 -1.305 5.978 1.00 0.00 C ATOM 371 CE2 PHE A 23 8.765 1.039 6.600 1.00 0.00 C ATOM 372 CZ PHE A 23 8.407 -0.284 6.888 1.00 0.00 C ATOM 0 H PHE A 23 12.039 0.513 1.283 1.00 0.00 H new ATOM 0 HA PHE A 23 12.354 1.310 3.979 1.00 0.00 H new ATOM 0 HB2 PHE A 23 10.230 1.659 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 23 10.104 -0.020 2.406 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.594 -1.789 4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.702 2.361 5.182 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.432 -2.325 6.200 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.532 1.826 7.302 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.899 -0.517 7.812 1.00 0.00 H new ATOM 382 N LYS A 24 12.719 -1.850 3.581 1.00 0.00 N ATOM 383 CA LYS A 24 12.959 -3.127 4.316 1.00 0.00 C ATOM 384 C LYS A 24 13.686 -2.862 5.639 1.00 0.00 C ATOM 385 O LYS A 24 13.679 -3.685 6.532 1.00 0.00 O ATOM 386 CB LYS A 24 13.773 -4.084 3.445 1.00 0.00 C ATOM 387 CG LYS A 24 14.948 -3.338 2.822 1.00 0.00 C ATOM 388 CD LYS A 24 16.239 -3.814 3.480 1.00 0.00 C ATOM 389 CE LYS A 24 16.934 -4.829 2.571 1.00 0.00 C ATOM 390 NZ LYS A 24 17.400 -4.148 1.330 1.00 0.00 N ATOM 0 H LYS A 24 12.981 -1.858 2.595 1.00 0.00 H new ATOM 0 HA LYS A 24 11.996 -3.585 4.542 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.136 -4.918 4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.142 -4.506 2.663 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.983 -3.520 1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.828 -2.263 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.898 -2.966 3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.021 -4.267 4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.780 -5.279 3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.248 -5.637 2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.898 -4.541 0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.205 -3.129 1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.423 -4.298 1.215 1.00 0.00 H new ATOM 404 N ARG A 25 14.300 -1.723 5.782 1.00 0.00 N ATOM 405 CA ARG A 25 15.007 -1.418 7.060 1.00 0.00 C ATOM 406 C ARG A 25 14.157 -0.450 7.881 1.00 0.00 C ATOM 407 O ARG A 25 13.582 -0.820 8.885 1.00 0.00 O ATOM 408 CB ARG A 25 16.367 -0.767 6.781 1.00 0.00 C ATOM 409 CG ARG A 25 16.988 -1.347 5.508 1.00 0.00 C ATOM 410 CD ARG A 25 17.538 -0.206 4.652 1.00 0.00 C ATOM 411 NE ARG A 25 16.467 0.804 4.421 1.00 0.00 N ATOM 412 CZ ARG A 25 16.647 1.762 3.552 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.764 1.836 2.879 1.00 0.00 N ATOM 414 NH2 ARG A 25 15.708 2.647 3.355 1.00 0.00 N ATOM 0 H ARG A 25 14.344 -0.991 5.073 1.00 0.00 H new ATOM 0 HA ARG A 25 15.163 -2.348 7.606 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.246 0.311 6.675 1.00 0.00 H new ATOM 0 HB3 ARG A 25 17.036 -0.931 7.626 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.787 -2.044 5.763 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.241 -1.910 4.948 1.00 0.00 H new ATOM 0 HD2 ARG A 25 18.389 0.258 5.150 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.899 -0.593 3.699 1.00 0.00 H new ATOM 0 HE ARG A 25 15.592 0.747 4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.498 1.145 3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.902 2.585 2.201 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.835 2.590 3.880 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.847 3.396 2.677 1.00 0.00 H new