USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.328 1.663 -0.828 1.00 0.00 N ATOM 11 CA ARG A 2 -3.248 1.095 -1.563 1.00 0.00 C ATOM 12 C ARG A 2 -2.204 2.073 -1.194 1.00 0.00 C ATOM 13 O ARG A 2 -2.549 3.168 -0.736 1.00 0.00 O ATOM 14 CB ARG A 2 -3.448 1.097 -3.102 1.00 0.00 C ATOM 15 CG ARG A 2 -3.972 2.430 -3.677 1.00 0.00 C ATOM 16 CD ARG A 2 -4.315 2.371 -5.173 1.00 0.00 C ATOM 17 NE ARG A 2 -3.042 2.298 -5.958 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.017 2.149 -7.318 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.171 2.003 -8.030 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.816 2.146 -7.968 1.00 0.00 N ATOM 0 HA ARG A 2 -3.069 0.043 -1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.498 0.858 -3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.146 0.302 -3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.861 2.729 -3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.221 3.204 -3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.938 1.502 -5.383 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.888 3.252 -5.464 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.156 2.362 -5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.071 2.004 -7.549 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.135 1.893 -9.043 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.950 2.254 -7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.785 2.036 -8.982 1.00 0.00 H new ATOM 34 N CYS A 3 -0.927 1.721 -1.365 1.00 0.00 N ATOM 35 CA CYS A 3 0.140 2.627 -1.117 1.00 0.00 C ATOM 36 C CYS A 3 1.155 1.966 -1.967 1.00 0.00 C ATOM 37 O CYS A 3 1.076 0.746 -2.137 1.00 0.00 O ATOM 38 CB CYS A 3 0.602 2.648 0.347 1.00 0.00 C ATOM 39 SG CYS A 3 1.892 3.872 0.668 1.00 0.00 S ATOM 0 H CYS A 3 -0.629 0.797 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.091 3.673 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.254 2.855 0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.972 1.659 0.619 1.00 0.00 H new ATOM 44 N CYS A 4 2.065 2.749 -2.572 1.00 0.00 N ATOM 45 CA CYS A 4 2.942 2.254 -3.594 1.00 0.00 C ATOM 46 C CYS A 4 4.322 2.759 -3.276 1.00 0.00 C ATOM 47 O CYS A 4 5.143 2.889 -4.180 1.00 0.00 O ATOM 48 CB CYS A 4 2.620 2.801 -5.023 1.00 0.00 C ATOM 49 SG CYS A 4 0.884 2.815 -5.586 1.00 0.00 S ATOM 0 H CYS A 4 2.196 3.736 -2.352 1.00 0.00 H new ATOM 0 HA CYS A 4 2.836 1.169 -3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.993 3.824 -5.077 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.195 2.214 -5.739 1.00 0.00 H new ATOM 54 N HIS A 5 4.636 3.090 -2.005 1.00 0.00 N ATOM 55 CA HIS A 5 5.956 3.560 -1.677 1.00 0.00 C ATOM 56 C HIS A 5 6.226 2.897 -0.362 1.00 0.00 C ATOM 57 O HIS A 5 5.259 2.714 0.386 1.00 0.00 O ATOM 58 CB HIS A 5 6.093 5.104 -1.560 1.00 0.00 C ATOM 59 CG HIS A 5 4.953 5.816 -0.872 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.011 6.530 -1.568 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.691 5.989 0.445 1.00 0.00 C ATOM 62 CE1 HIS A 5 3.204 7.121 -0.697 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.593 6.812 0.533 1.00 0.00 N ATOM 0 H HIS A 5 3.991 3.035 -1.217 1.00 0.00 H new ATOM 0 HA HIS A 5 6.664 3.316 -2.469 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.014 5.328 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.202 5.517 -2.563 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.241 5.561 1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.365 7.752 -0.949 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.153 7.130 1.396 1.00 0.00 H new ATOM 71 N PRO A 6 7.453 2.486 -0.028 1.00 0.00 N ATOM 72 CA PRO A 6 7.714 1.551 1.059 1.00 0.00 C ATOM 73 C PRO A 6 7.731 2.228 2.410 1.00 0.00 C ATOM 74 O PRO A 6 8.149 1.597 3.380 1.00 0.00 O ATOM 75 CB PRO A 6 9.102 0.964 0.734 1.00 0.00 C ATOM 76 CG PRO A 6 9.791 2.031 -0.114 1.00 0.00 C ATOM 77 CD PRO A 6 8.625 2.625 -0.906 1.00 0.00 C ATOM 0 HA PRO A 6 6.932 0.794 1.126 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.666 0.757 1.643 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.016 0.023 0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.288 2.781 0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.550 1.602 -0.768 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.809 3.670 -1.154 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.477 2.095 -1.847 1.00 0.00 H new ATOM 85 N ALA A 7 7.255 3.490 2.524 1.00 0.00 N ATOM 86 CA ALA A 7 7.089 4.160 3.802 1.00 0.00 C ATOM 87 C ALA A 7 5.748 3.799 4.360 1.00 0.00 C ATOM 88 O ALA A 7 5.406 4.154 5.484 1.00 0.00 O ATOM 89 CB ALA A 7 7.168 5.697 3.704 1.00 0.00 C ATOM 0 H ALA A 7 6.980 4.058 1.723 1.00 0.00 H new ATOM 0 HA ALA A 7 7.908 3.830 4.442 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.036 6.132 4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.141 5.987 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.383 6.060 3.041 1.00 0.00 H new ATOM 95 N CYS A 8 4.983 3.024 3.574 1.00 0.00 N ATOM 96 CA CYS A 8 3.837 2.310 4.032 1.00 0.00 C ATOM 97 C CYS A 8 4.348 0.926 4.205 1.00 0.00 C ATOM 98 O CYS A 8 4.957 0.380 3.285 1.00 0.00 O ATOM 99 CB CYS A 8 2.739 2.222 2.959 1.00 0.00 C ATOM 100 SG CYS A 8 1.963 3.835 2.678 1.00 0.00 S ATOM 0 H CYS A 8 5.171 2.890 2.580 1.00 0.00 H new ATOM 0 HA CYS A 8 3.413 2.788 4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.167 1.855 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.982 1.501 3.268 1.00 0.00 H new ATOM 105 N GLY A 9 4.087 0.331 5.381 1.00 0.00 N ATOM 106 CA GLY A 9 4.412 -1.043 5.657 1.00 0.00 C ATOM 107 C GLY A 9 3.268 -1.874 5.168 1.00 0.00 C ATOM 108 O GLY A 9 3.184 -2.206 3.989 1.00 0.00 O ATOM 0 H GLY A 9 3.640 0.811 6.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.337 -1.328 5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.569 -1.194 6.725 1.00 0.00 H new ATOM 112 N LYS A 10 2.304 -2.230 6.043 1.00 0.00 N ATOM 113 CA LYS A 10 1.289 -3.201 5.690 1.00 0.00 C ATOM 114 C LYS A 10 0.082 -2.553 5.058 1.00 0.00 C ATOM 115 O LYS A 10 -1.046 -2.979 5.291 1.00 0.00 O ATOM 116 CB LYS A 10 0.800 -4.020 6.905 1.00 0.00 C ATOM 117 CG LYS A 10 1.942 -4.661 7.712 1.00 0.00 C ATOM 118 CD LYS A 10 1.457 -5.870 8.530 1.00 0.00 C ATOM 119 CE LYS A 10 2.474 -6.428 9.531 1.00 0.00 C ATOM 120 NZ LYS A 10 2.647 -5.518 10.692 1.00 0.00 N ATOM 0 H LYS A 10 2.221 -1.854 6.988 1.00 0.00 H new ATOM 0 HA LYS A 10 1.775 -3.866 4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.221 -3.371 7.562 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.127 -4.804 6.558 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.734 -4.976 7.033 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.374 -3.918 8.383 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.556 -5.584 9.073 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.175 -6.666 7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.144 -7.407 9.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.433 -6.573 9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.342 -5.924 11.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.985 -4.592 10.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.736 -5.400 11.179 1.00 0.00 H new ATOM 134 N TYR A 11 0.295 -1.517 4.226 1.00 0.00 N ATOM 135 CA TYR A 11 -0.757 -0.880 3.467 1.00 0.00 C ATOM 136 C TYR A 11 -0.243 -0.806 2.065 1.00 0.00 C ATOM 137 O TYR A 11 -0.804 -0.124 1.210 1.00 0.00 O ATOM 138 CB TYR A 11 -1.053 0.578 3.911 1.00 0.00 C ATOM 139 CG TYR A 11 -1.494 0.616 5.351 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.848 0.439 5.674 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.569 0.818 6.392 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.273 0.463 7.007 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.989 0.838 7.730 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.345 0.664 8.041 1.00 0.00 C ATOM 145 OH TYR A 11 -2.753 0.682 9.395 1.00 0.00 O ATOM 0 H TYR A 11 1.216 -1.107 4.072 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.676 -1.451 3.599 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.161 1.191 3.782 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.829 1.007 3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.570 0.283 4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.476 0.959 6.158 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.318 0.326 7.241 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.268 0.987 8.520 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.973 0.832 9.970 1.00 0.00 H new ATOM 155 N TYR A 12 0.867 -1.518 1.809 1.00 0.00 N ATOM 156 CA TYR A 12 1.604 -1.478 0.589 1.00 0.00 C ATOM 157 C TYR A 12 0.891 -2.401 -0.350 1.00 0.00 C ATOM 158 O TYR A 12 0.568 -3.529 0.014 1.00 0.00 O ATOM 159 CB TYR A 12 3.038 -1.976 0.864 1.00 0.00 C ATOM 160 CG TYR A 12 3.931 -1.812 -0.317 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.492 -0.561 -0.609 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.206 -2.908 -1.148 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.325 -0.413 -1.723 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.040 -2.763 -2.262 1.00 0.00 C ATOM 165 CZ TYR A 12 5.606 -1.512 -2.543 1.00 0.00 C ATOM 166 OH TYR A 12 6.471 -1.336 -3.639 1.00 0.00 O ATOM 0 H TYR A 12 1.272 -2.157 2.493 1.00 0.00 H new ATOM 0 HA TYR A 12 1.670 -0.475 0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.454 -1.429 1.710 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.006 -3.028 1.149 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.281 0.287 0.025 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.771 -3.871 -0.926 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.753 0.552 -1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.246 -3.609 -2.901 1.00 0.00 H new ATOM 0 HH TYR A 12 6.573 -2.186 -4.115 1.00 0.00 H new ATOM 176 N SER A 13 0.605 -1.923 -1.570 1.00 0.00 N ATOM 177 CA SER A 13 -0.099 -2.687 -2.544 1.00 0.00 C ATOM 178 C SER A 13 0.561 -2.221 -3.801 1.00 0.00 C ATOM 179 O SER A 13 1.779 -2.051 -3.851 1.00 0.00 O ATOM 180 CB SER A 13 -1.622 -2.356 -2.507 1.00 0.00 C ATOM 181 OG SER A 13 -2.401 -3.138 -3.417 1.00 0.00 O ATOM 0 H SER A 13 0.868 -0.989 -1.885 1.00 0.00 H new ATOM 0 HA SER A 13 -0.057 -3.768 -2.408 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.995 -2.513 -1.495 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.761 -1.300 -2.738 1.00 0.00 H new ATOM 0 HG SER A 13 -3.344 -2.883 -3.343 1.00 0.00 H new ATOM 187 N CYS A 14 -0.262 -2.010 -4.838 1.00 0.00 N ATOM 188 CA CYS A 14 0.056 -1.509 -6.158 1.00 0.00 C ATOM 189 C CYS A 14 0.776 -2.564 -7.016 1.00 0.00 C ATOM 190 O CYS A 14 0.439 -2.736 -8.189 1.00 0.00 O ATOM 191 CB CYS A 14 0.837 -0.179 -6.196 1.00 0.00 C ATOM 192 SG CYS A 14 0.085 1.028 -5.072 1.00 0.00 S ATOM 0 H CYS A 14 -1.259 -2.209 -4.752 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.922 -1.289 -6.586 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.875 -0.351 -5.913 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.845 0.216 -7.212 1.00 0.00 H new