USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.149 -0.362 -2.192 1.00 73.15 N ATOM 72 CA LEU A 7 -16.703 -0.023 -3.532 1.00 2.24 C ATOM 73 C LEU A 7 -16.113 1.389 -3.526 1.00 54.51 C ATOM 74 O LEU A 7 -15.041 1.620 -4.085 1.00 70.11 O ATOM 75 CB LEU A 7 -17.840 -0.208 -4.539 1.00 22.10 C ATOM 76 CG LEU A 7 -17.438 -0.739 -5.916 1.00 54.24 C ATOM 77 CD1 LEU A 7 -16.842 -2.144 -5.808 1.00 41.33 C ATOM 78 CD2 LEU A 7 -18.617 -0.690 -6.888 1.00 34.12 C ATOM 0 HA LEU A 7 -15.911 -0.700 -3.852 1.00 2.24 H new ATOM 0 HB2 LEU A 7 -18.572 -0.891 -4.108 1.00 22.10 H new ATOM 0 HB3 LEU A 7 -18.339 0.752 -4.673 1.00 22.10 H new ATOM 0 HG LEU A 7 -16.661 -0.089 -6.320 1.00 54.24 H new ATOM 0 HD11 LEU A 7 -16.564 -2.499 -6.801 1.00 41.33 H new ATOM 0 HD12 LEU A 7 -15.957 -2.116 -5.172 1.00 41.33 H new ATOM 0 HD13 LEU A 7 -17.579 -2.820 -5.374 1.00 41.33 H new ATOM 0 HD21 LEU A 7 -18.304 -1.073 -7.859 1.00 34.12 H new ATOM 0 HD22 LEU A 7 -19.432 -1.302 -6.502 1.00 34.12 H new ATOM 0 HD23 LEU A 7 -18.957 0.340 -6.997 1.00 34.12 H new ATOM 90 N LEU A 8 -16.837 2.296 -2.887 1.00 13.25 N ATOM 91 CA LEU A 8 -16.398 3.679 -2.801 1.00 12.11 C ATOM 92 C LEU A 8 -15.051 3.738 -2.078 1.00 55.32 C ATOM 93 O LEU A 8 -14.350 4.747 -2.143 1.00 32.51 O ATOM 94 CB LEU A 8 -17.481 4.546 -2.156 1.00 14.33 C ATOM 95 CG LEU A 8 -17.998 5.712 -3.001 1.00 61.42 C ATOM 96 CD1 LEU A 8 -18.835 6.673 -2.154 1.00 51.21 C ATOM 97 CD2 LEU A 8 -16.847 6.427 -3.711 1.00 43.11 C ATOM 0 H LEU A 8 -17.725 2.101 -2.424 1.00 13.25 H new ATOM 0 HA LEU A 8 -16.243 4.092 -3.798 1.00 12.11 H new ATOM 0 HB2 LEU A 8 -18.326 3.906 -1.900 1.00 14.33 H new ATOM 0 HB3 LEU A 8 -17.089 4.946 -1.221 1.00 14.33 H new ATOM 0 HG LEU A 8 -18.653 5.310 -3.774 1.00 61.42 H new ATOM 0 HD11 LEU A 8 -19.190 7.493 -2.778 1.00 51.21 H new ATOM 0 HD12 LEU A 8 -19.688 6.140 -1.735 1.00 51.21 H new ATOM 0 HD13 LEU A 8 -18.223 7.072 -1.345 1.00 51.21 H new ATOM 0 HD21 LEU A 8 -17.242 7.251 -4.305 1.00 43.11 H new ATOM 0 HD22 LEU A 8 -16.148 6.815 -2.970 1.00 43.11 H new ATOM 0 HD23 LEU A 8 -16.330 5.724 -4.365 1.00 43.11 H new ATOM 109 N GLY A 9 -14.728 2.643 -1.405 1.00 35.13 N ATOM 110 CA GLY A 9 -13.478 2.557 -0.670 1.00 32.34 C ATOM 111 C GLY A 9 -12.697 1.302 -1.063 1.00 42.51 C ATOM 112 O GLY A 9 -11.844 0.836 -0.308 1.00 34.03 O ATOM 0 H GLY A 9 -15.311 1.808 -1.354 1.00 35.13 H new ATOM 0 HA2 GLY A 9 -12.874 3.443 -0.868 1.00 32.34 H new ATOM 0 HA3 GLY A 9 -13.682 2.543 0.401 1.00 32.34 H new ATOM 116 N PHE A 10 -13.014 0.791 -2.244 1.00 51.22 N ATOM 117 CA PHE A 10 -12.351 -0.401 -2.747 1.00 64.45 C ATOM 118 C PHE A 10 -10.841 -0.184 -2.854 1.00 72.01 C ATOM 119 O PHE A 10 -10.061 -1.113 -2.652 1.00 44.34 O ATOM 120 CB PHE A 10 -12.917 -0.672 -4.141 1.00 32.11 C ATOM 121 CG PHE A 10 -12.923 -2.151 -4.533 1.00 1.11 C ATOM 122 CD1 PHE A 10 -12.033 -2.615 -5.450 1.00 52.54 C ATOM 123 CD2 PHE A 10 -13.820 -3.001 -3.966 1.00 61.25 C ATOM 124 CE1 PHE A 10 -12.038 -3.988 -5.814 1.00 42.44 C ATOM 125 CE2 PHE A 10 -13.826 -4.374 -4.330 1.00 65.34 C ATOM 126 CZ PHE A 10 -12.935 -4.838 -5.246 1.00 1.01 C ATOM 0 H PHE A 10 -13.721 1.181 -2.867 1.00 51.22 H new ATOM 0 HA PHE A 10 -12.523 -1.237 -2.069 1.00 64.45 H new ATOM 0 HB2 PHE A 10 -13.937 -0.290 -4.189 1.00 32.11 H new ATOM 0 HB3 PHE A 10 -12.333 -0.115 -4.874 1.00 32.11 H new ATOM 0 HD1 PHE A 10 -11.322 -1.939 -5.902 1.00 52.54 H new ATOM 0 HD2 PHE A 10 -14.528 -2.632 -3.239 1.00 61.25 H new ATOM 0 HE1 PHE A 10 -11.330 -4.357 -6.541 1.00 42.44 H new ATOM 0 HE2 PHE A 10 -14.538 -5.049 -3.879 1.00 65.34 H new ATOM 0 HZ PHE A 10 -12.939 -5.882 -5.523 1.00 1.01 H new ATOM 136 N LEU A 11 -10.473 1.049 -3.174 1.00 34.01 N ATOM 137 CA LEU A 11 -9.070 1.399 -3.312 1.00 35.43 C ATOM 138 C LEU A 11 -8.439 1.516 -1.923 1.00 34.22 C ATOM 139 O LEU A 11 -7.364 0.972 -1.679 1.00 53.14 O ATOM 140 CB LEU A 11 -8.914 2.659 -4.166 1.00 34.01 C ATOM 141 CG LEU A 11 -9.093 2.473 -5.674 1.00 4.52 C ATOM 142 CD1 LEU A 11 -7.751 2.199 -6.356 1.00 50.12 C ATOM 143 CD2 LEU A 11 -10.122 1.382 -5.975 1.00 60.53 C ATOM 0 H LEU A 11 -11.123 1.817 -3.341 1.00 34.01 H new ATOM 0 HA LEU A 11 -8.532 0.613 -3.842 1.00 35.43 H new ATOM 0 HB2 LEU A 11 -9.637 3.399 -3.823 1.00 34.01 H new ATOM 0 HB3 LEU A 11 -7.923 3.075 -3.986 1.00 34.01 H new ATOM 0 HG LEU A 11 -9.481 3.404 -6.088 1.00 4.52 H new ATOM 0 HD11 LEU A 11 -7.907 2.071 -7.427 1.00 50.12 H new ATOM 0 HD12 LEU A 11 -7.078 3.039 -6.185 1.00 50.12 H new ATOM 0 HD13 LEU A 11 -7.311 1.292 -5.942 1.00 50.12 H new ATOM 0 HD21 LEU A 11 -10.229 1.271 -7.054 1.00 60.53 H new ATOM 0 HD22 LEU A 11 -9.788 0.438 -5.544 1.00 60.53 H new ATOM 0 HD23 LEU A 11 -11.083 1.659 -5.541 1.00 60.53 H new ATOM 155 N ALA A 12 -9.135 2.228 -1.050 1.00 10.24 N ATOM 156 CA ALA A 12 -8.656 2.423 0.308 1.00 72.32 C ATOM 157 C ALA A 12 -8.490 1.061 0.986 1.00 21.04 C ATOM 158 O ALA A 12 -7.653 0.904 1.873 1.00 14.00 O ATOM 159 CB ALA A 12 -9.623 3.337 1.064 1.00 53.32 C ATOM 0 H ALA A 12 -10.027 2.677 -1.256 1.00 10.24 H new ATOM 0 HA ALA A 12 -7.681 2.911 0.305 1.00 72.32 H new ATOM 0 HB1 ALA A 12 -9.264 3.483 2.083 1.00 53.32 H new ATOM 0 HB2 ALA A 12 -9.683 4.301 0.558 1.00 53.32 H new ATOM 0 HB3 ALA A 12 -10.612 2.879 1.090 1.00 53.32 H new ATOM 165 N ALA A 13 -9.302 0.113 0.543 1.00 31.21 N ATOM 166 CA ALA A 13 -9.256 -1.231 1.096 1.00 23.34 C ATOM 167 C ALA A 13 -7.856 -1.814 0.891 1.00 24.32 C ATOM 168 O ALA A 13 -7.300 -2.433 1.797 1.00 31.24 O ATOM 169 CB ALA A 13 -10.345 -2.088 0.448 1.00 10.25 C ATOM 0 H ALA A 13 -9.996 0.248 -0.192 1.00 31.21 H new ATOM 0 HA ALA A 13 -9.452 -1.212 2.168 1.00 23.34 H new ATOM 0 HB1 ALA A 13 -10.310 -3.095 0.863 1.00 10.25 H new ATOM 0 HB2 ALA A 13 -11.322 -1.647 0.647 1.00 10.25 H new ATOM 0 HB3 ALA A 13 -10.180 -2.133 -0.629 1.00 10.25 H new ATOM 175 N GLY A 14 -7.328 -1.594 -0.304 1.00 52.33 N ATOM 176 CA GLY A 14 -6.004 -2.091 -0.638 1.00 0.30 C ATOM 177 C GLY A 14 -4.919 -1.286 0.080 1.00 61.45 C ATOM 178 O GLY A 14 -3.929 -1.849 0.545 1.00 10.22 O ATOM 0 H GLY A 14 -7.792 -1.079 -1.052 1.00 52.33 H new ATOM 0 HA2 GLY A 14 -5.926 -3.142 -0.360 1.00 0.30 H new ATOM 0 HA3 GLY A 14 -5.851 -2.034 -1.716 1.00 0.30 H new ATOM 182 N SER A 15 -5.143 0.018 0.150 1.00 72.12 N ATOM 183 CA SER A 15 -4.197 0.906 0.804 1.00 62.04 C ATOM 184 C SER A 15 -4.398 0.859 2.321 1.00 13.45 C ATOM 185 O SER A 15 -3.685 1.531 3.065 1.00 73.40 O ATOM 186 CB SER A 15 -4.343 2.341 0.293 1.00 33.42 C ATOM 187 OG SER A 15 -5.228 3.108 1.105 1.00 30.43 O ATOM 0 H SER A 15 -5.966 0.481 -0.236 1.00 72.12 H new ATOM 0 HA SER A 15 -3.189 0.566 0.566 1.00 62.04 H new ATOM 0 HB2 SER A 15 -3.364 2.820 0.271 1.00 33.42 H new ATOM 0 HB3 SER A 15 -4.713 2.325 -0.732 1.00 33.42 H new ATOM 0 HG SER A 15 -5.294 4.018 0.748 1.00 30.43 H new ATOM 193 N LYS A 16 -5.371 0.060 2.731 1.00 65.43 N ATOM 194 CA LYS A 16 -5.674 -0.083 4.146 1.00 31.35 C ATOM 195 C LYS A 16 -4.446 -0.631 4.874 1.00 13.01 C ATOM 196 O LYS A 16 -4.293 -0.432 6.077 1.00 70.31 O ATOM 197 CB LYS A 16 -6.934 -0.930 4.340 1.00 62.14 C ATOM 198 CG LYS A 16 -6.599 -2.423 4.320 1.00 23.10 C ATOM 199 CD LYS A 16 -6.157 -2.904 5.704 1.00 12.12 C ATOM 200 CE LYS A 16 -7.199 -3.843 6.316 1.00 12.31 C ATOM 201 NZ LYS A 16 -7.221 -3.703 7.789 1.00 30.43 N ATOM 0 H LYS A 16 -5.960 -0.495 2.110 1.00 65.43 H new ATOM 0 HA LYS A 16 -5.899 0.888 4.588 1.00 31.35 H new ATOM 0 HB2 LYS A 16 -7.407 -0.672 5.287 1.00 62.14 H new ATOM 0 HB3 LYS A 16 -7.653 -0.704 3.553 1.00 62.14 H new ATOM 0 HG2 LYS A 16 -7.471 -2.991 3.995 1.00 23.10 H new ATOM 0 HG3 LYS A 16 -5.807 -2.612 3.595 1.00 23.10 H new ATOM 0 HD2 LYS A 16 -5.200 -3.419 5.625 1.00 12.12 H new ATOM 0 HD3 LYS A 16 -6.005 -2.047 6.360 1.00 12.12 H new ATOM 0 HE2 LYS A 16 -8.184 -3.617 5.909 1.00 12.31 H new ATOM 0 HE3 LYS A 16 -6.971 -4.874 6.046 1.00 12.31 H new ATOM 0 HZ1 LYS A 16 -7.933 -4.347 8.188 1.00 30.43 H new ATOM 0 HZ2 LYS A 16 -6.285 -3.941 8.174 1.00 30.43 H new ATOM 0 HZ3 LYS A 16 -7.460 -2.723 8.041 1.00 30.43 H new