USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N TYR A 4 1.628 -1.142 -0.880 1.00 0.00 N ATOM 52 CA TYR A 4 2.019 0.250 -0.748 1.00 0.00 C ATOM 53 C TYR A 4 1.326 0.902 0.452 1.00 0.00 C ATOM 54 O TYR A 4 0.106 0.824 0.586 1.00 0.00 O ATOM 55 CB TYR A 4 1.550 0.943 -2.029 1.00 0.00 C ATOM 56 CG TYR A 4 2.006 2.399 -2.152 1.00 0.00 C ATOM 57 CD1 TYR A 4 3.014 2.877 -1.339 1.00 0.00 C ATOM 58 CD2 TYR A 4 1.409 3.234 -3.073 1.00 0.00 C ATOM 59 CE1 TYR A 4 3.442 4.247 -1.454 1.00 0.00 C ATOM 60 CE2 TYR A 4 1.836 4.604 -3.189 1.00 0.00 C ATOM 61 CZ TYR A 4 2.833 5.043 -2.373 1.00 0.00 C ATOM 62 OH TYR A 4 3.237 6.337 -2.482 1.00 0.00 O ATOM 0 HA TYR A 4 3.095 0.334 -0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.919 0.384 -2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.461 0.909 -2.070 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.481 2.224 -0.617 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.620 2.860 -3.708 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.229 4.634 -0.824 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.376 5.268 -3.906 1.00 0.00 H new ATOM 0 HH TYR A 4 2.714 6.785 -3.179 1.00 0.00 H new ATOM 72 N LYS A 5 2.135 1.530 1.292 1.00 0.00 N ATOM 73 CA LYS A 5 1.616 2.196 2.474 1.00 0.00 C ATOM 74 C LYS A 5 2.420 3.471 2.732 1.00 0.00 C ATOM 75 O LYS A 5 3.236 3.520 3.651 1.00 0.00 O ATOM 76 CB LYS A 5 1.594 1.233 3.664 1.00 0.00 C ATOM 77 CG LYS A 5 3.006 0.756 4.010 1.00 0.00 C ATOM 78 CD LYS A 5 2.962 -0.527 4.842 1.00 0.00 C ATOM 79 CE LYS A 5 2.894 -0.209 6.337 1.00 0.00 C ATOM 80 NZ LYS A 5 2.033 -1.188 7.037 1.00 0.00 N ATOM 0 H LYS A 5 3.147 1.592 1.177 1.00 0.00 H new ATOM 0 HA LYS A 5 0.581 2.498 2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.151 1.728 4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.964 0.375 3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.569 0.580 3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.532 1.535 4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.096 -1.122 4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.846 -1.130 4.635 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.897 -0.227 6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.503 0.798 6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.998 -0.957 8.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.072 -1.152 6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.423 -2.144 6.913 1.00 0.00 H new ATOM 94 N ASP A 6 2.163 4.472 1.903 1.00 0.00 N ATOM 95 CA ASP A 6 2.853 5.745 2.029 1.00 0.00 C ATOM 96 C ASP A 6 2.474 6.644 0.851 1.00 0.00 C ATOM 97 O ASP A 6 1.828 6.195 -0.095 1.00 0.00 O ATOM 98 CB ASP A 6 4.371 5.553 2.010 1.00 0.00 C ATOM 99 CG ASP A 6 5.148 6.445 2.979 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.311 6.013 4.141 1.00 0.00 O ATOM 101 OD2 ASP A 6 5.560 7.539 2.538 1.00 0.00 O ATOM 0 H ASP A 6 1.486 4.427 1.141 1.00 0.00 H new ATOM 0 HA ASP A 6 2.559 6.196 2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.593 4.511 2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.733 5.739 0.999 1.00 0.00 H new ATOM 106 N GLY A 7 2.893 7.898 0.946 1.00 0.00 N ATOM 107 CA GLY A 7 2.606 8.864 -0.101 1.00 0.00 C ATOM 108 C GLY A 7 1.098 9.027 -0.298 1.00 0.00 C ATOM 109 O GLY A 7 0.607 8.979 -1.424 1.00 0.00 O ATOM 0 H GLY A 7 3.429 8.267 1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.049 9.826 0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.066 8.541 -1.035 1.00 0.00 H new ATOM 113 N GLU A 8 0.405 9.218 0.815 1.00 0.00 N ATOM 114 CA GLU A 8 -1.037 9.389 0.779 1.00 0.00 C ATOM 115 C GLU A 8 -1.654 8.470 -0.276 1.00 0.00 C ATOM 116 O GLU A 8 -2.597 8.856 -0.966 1.00 0.00 O ATOM 117 CB GLU A 8 -1.409 10.850 0.520 1.00 0.00 C ATOM 118 CG GLU A 8 -2.867 11.120 0.901 1.00 0.00 C ATOM 119 CD GLU A 8 -3.661 11.631 -0.303 1.00 0.00 C ATOM 120 OE1 GLU A 8 -3.088 12.445 -1.058 1.00 0.00 O ATOM 121 OE2 GLU A 8 -4.825 11.195 -0.441 1.00 0.00 O ATOM 0 H GLU A 8 0.816 9.258 1.748 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.441 9.113 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.752 11.504 1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.254 11.087 -0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.323 10.206 1.281 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.907 11.854 1.706 1.00 0.00 H new ATOM 128 N ALA A 9 -1.098 7.271 -0.370 1.00 0.00 N ATOM 129 CA ALA A 9 -1.582 6.294 -1.330 1.00 0.00 C ATOM 130 C ALA A 9 -1.138 4.895 -0.896 1.00 0.00 C ATOM 131 O ALA A 9 -0.027 4.719 -0.400 1.00 0.00 O ATOM 132 CB ALA A 9 -1.077 6.657 -2.728 1.00 0.00 C ATOM 0 H ALA A 9 -0.316 6.954 0.203 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.671 6.299 -1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.440 5.924 -3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.443 7.646 -3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.013 6.660 -2.732 1.00 0.00 H new ATOM 138 N LEU A 10 -2.030 3.937 -1.099 1.00 0.00 N ATOM 139 CA LEU A 10 -1.745 2.560 -0.734 1.00 0.00 C ATOM 140 C LEU A 10 -2.216 1.632 -1.856 1.00 0.00 C ATOM 141 O LEU A 10 -2.969 2.047 -2.735 1.00 0.00 O ATOM 142 CB LEU A 10 -2.351 2.230 0.631 1.00 0.00 C ATOM 143 CG LEU A 10 -3.878 2.285 0.718 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.486 0.889 0.566 1.00 0.00 C ATOM 145 CD2 LEU A 10 -4.329 2.969 2.010 1.00 0.00 C ATOM 0 H LEU A 10 -2.951 4.087 -1.512 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.671 2.410 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.026 1.230 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.940 2.922 1.366 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.246 2.889 -0.111 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.572 0.956 0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.206 0.474 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.114 0.242 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.418 2.995 2.047 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.950 2.413 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.941 3.987 2.037 1.00 0.00 H new ATOM 157 N LYS A 11 -1.751 0.392 -1.790 1.00 0.00 N ATOM 158 CA LYS A 11 -2.115 -0.597 -2.789 1.00 0.00 C ATOM 159 C LYS A 11 -1.674 -1.982 -2.312 1.00 0.00 C ATOM 160 O LYS A 11 -0.554 -2.150 -1.831 1.00 0.00 O ATOM 161 CB LYS A 11 -1.551 -0.209 -4.158 1.00 0.00 C ATOM 162 CG LYS A 11 -2.154 -1.077 -5.265 1.00 0.00 C ATOM 163 CD LYS A 11 -2.658 -0.214 -6.424 1.00 0.00 C ATOM 164 CE LYS A 11 -4.118 -0.535 -6.751 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.225 -1.861 -7.398 1.00 0.00 N ATOM 0 H LYS A 11 -1.126 0.051 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.197 -0.632 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.763 0.841 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.467 -0.320 -4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.405 -1.780 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.977 -1.668 -4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.563 0.841 -6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.038 -0.383 -7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.713 -0.520 -5.838 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.526 0.232 -7.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.222 -2.063 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.673 -1.863 -8.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.855 -2.591 -6.757 1.00 0.00 H new ATOM 179 N TYR A 12 -2.577 -2.940 -2.462 1.00 0.00 N ATOM 180 CA TYR A 12 -2.296 -4.306 -2.053 1.00 0.00 C ATOM 181 C TYR A 12 -2.659 -5.296 -3.161 1.00 0.00 C ATOM 182 O TYR A 12 -3.403 -4.959 -4.080 1.00 0.00 O ATOM 183 CB TYR A 12 -3.184 -4.572 -0.836 1.00 0.00 C ATOM 184 CG TYR A 12 -2.407 -4.886 0.445 1.00 0.00 C ATOM 185 CD1 TYR A 12 -1.604 -6.006 0.508 1.00 0.00 C ATOM 186 CD2 TYR A 12 -2.509 -4.047 1.536 1.00 0.00 C ATOM 187 CE1 TYR A 12 -0.873 -6.301 1.712 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.777 -4.342 2.741 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.996 -5.455 2.770 1.00 0.00 C ATOM 190 OH TYR A 12 -0.306 -5.733 3.908 1.00 0.00 O ATOM 0 H TYR A 12 -3.505 -2.797 -2.861 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.236 -4.431 -1.832 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.815 -3.700 -0.662 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.849 -5.407 -1.059 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.524 -6.662 -0.346 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.137 -3.170 1.486 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.241 -7.175 1.774 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.847 -3.694 3.602 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.489 -5.042 4.579 1.00 0.00 H new