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 -17.459 0.400 -3.150 1.00 53.34 N ATOM 72 CA LEU A 7 -16.315 0.253 -4.034 1.00 72.31 C ATOM 73 C LEU A 7 -15.264 1.307 -3.682 1.00 21.14 C ATOM 74 O LEU A 7 -14.071 1.091 -3.886 1.00 65.22 O ATOM 75 CB LEU A 7 -16.761 0.292 -5.497 1.00 21.13 C ATOM 76 CG LEU A 7 -16.112 -0.737 -6.425 1.00 44.21 C ATOM 77 CD1 LEU A 7 -16.986 -1.986 -6.554 1.00 21.14 C ATOM 78 CD2 LEU A 7 -15.787 -0.121 -7.787 1.00 21.24 C ATOM 0 HA LEU A 7 -15.847 -0.721 -3.893 1.00 72.31 H new ATOM 0 HB2 LEU A 7 -17.841 0.151 -5.530 1.00 21.13 H new ATOM 0 HB3 LEU A 7 -16.557 1.287 -5.892 1.00 21.13 H new ATOM 0 HG LEU A 7 -15.167 -1.049 -5.981 1.00 44.21 H new ATOM 0 HD11 LEU A 7 -16.502 -2.702 -7.219 1.00 21.14 H new ATOM 0 HD12 LEU A 7 -17.122 -2.438 -5.572 1.00 21.14 H new ATOM 0 HD13 LEU A 7 -17.957 -1.710 -6.964 1.00 21.14 H new ATOM 0 HD21 LEU A 7 -15.327 -0.874 -8.426 1.00 21.24 H new ATOM 0 HD22 LEU A 7 -16.705 0.238 -8.252 1.00 21.24 H new ATOM 0 HD23 LEU A 7 -15.097 0.713 -7.654 1.00 21.24 H new ATOM 90 N LEU A 8 -15.746 2.426 -3.161 1.00 62.45 N ATOM 91 CA LEU A 8 -14.863 3.514 -2.778 1.00 12.02 C ATOM 92 C LEU A 8 -13.979 3.063 -1.613 1.00 71.10 C ATOM 93 O LEU A 8 -12.854 3.537 -1.463 1.00 30.03 O ATOM 94 CB LEU A 8 -15.670 4.781 -2.483 1.00 52.44 C ATOM 95 CG LEU A 8 -15.035 6.099 -2.930 1.00 22.50 C ATOM 96 CD1 LEU A 8 -13.641 6.270 -2.322 1.00 32.41 C ATOM 97 CD2 LEU A 8 -15.012 6.207 -4.456 1.00 41.13 C ATOM 0 H LEU A 8 -16.737 2.602 -2.995 1.00 62.45 H new ATOM 0 HA LEU A 8 -14.198 3.772 -3.602 1.00 12.02 H new ATOM 0 HB2 LEU A 8 -16.644 4.688 -2.964 1.00 52.44 H new ATOM 0 HB3 LEU A 8 -15.849 4.832 -1.409 1.00 52.44 H new ATOM 0 HG LEU A 8 -15.651 6.918 -2.559 1.00 22.50 H new ATOM 0 HD11 LEU A 8 -13.212 7.215 -2.656 1.00 32.41 H new ATOM 0 HD12 LEU A 8 -13.716 6.269 -1.235 1.00 32.41 H new ATOM 0 HD13 LEU A 8 -13.001 5.448 -2.642 1.00 32.41 H new ATOM 0 HD21 LEU A 8 -14.556 7.153 -4.747 1.00 41.13 H new ATOM 0 HD22 LEU A 8 -14.433 5.382 -4.870 1.00 41.13 H new ATOM 0 HD23 LEU A 8 -16.031 6.163 -4.839 1.00 41.13 H new ATOM 109 N GLY A 9 -14.522 2.153 -0.818 1.00 55.10 N ATOM 110 CA GLY A 9 -13.797 1.633 0.329 1.00 53.24 C ATOM 111 C GLY A 9 -12.874 0.483 -0.082 1.00 23.14 C ATOM 112 O GLY A 9 -11.873 0.218 0.583 1.00 72.03 O ATOM 0 H GLY A 9 -15.456 1.762 -0.945 1.00 55.10 H new ATOM 0 HA2 GLY A 9 -13.210 2.430 0.785 1.00 53.24 H new ATOM 0 HA3 GLY A 9 -14.503 1.286 1.083 1.00 53.24 H new ATOM 116 N PHE A 10 -13.244 -0.169 -1.175 1.00 44.04 N ATOM 117 CA PHE A 10 -12.462 -1.284 -1.681 1.00 2.42 C ATOM 118 C PHE A 10 -11.041 -0.841 -2.037 1.00 12.42 C ATOM 119 O PHE A 10 -10.080 -1.569 -1.795 1.00 75.33 O ATOM 120 CB PHE A 10 -13.161 -1.781 -2.948 1.00 42.44 C ATOM 121 CG PHE A 10 -12.747 -3.192 -3.373 1.00 21.12 C ATOM 122 CD1 PHE A 10 -11.447 -3.461 -3.666 1.00 10.31 C ATOM 123 CD2 PHE A 10 -13.680 -4.177 -3.459 1.00 33.40 C ATOM 124 CE1 PHE A 10 -11.063 -4.769 -4.061 1.00 71.00 C ATOM 125 CE2 PHE A 10 -13.298 -5.486 -3.853 1.00 55.31 C ATOM 126 CZ PHE A 10 -11.997 -5.755 -4.147 1.00 65.32 C ATOM 0 H PHE A 10 -14.075 0.054 -1.724 1.00 44.04 H new ATOM 0 HA PHE A 10 -12.391 -2.063 -0.922 1.00 2.42 H new ATOM 0 HB2 PHE A 10 -14.239 -1.762 -2.787 1.00 42.44 H new ATOM 0 HB3 PHE A 10 -12.948 -1.090 -3.763 1.00 42.44 H new ATOM 0 HD1 PHE A 10 -10.706 -2.679 -3.598 1.00 10.31 H new ATOM 0 HD2 PHE A 10 -14.713 -3.963 -3.227 1.00 33.40 H new ATOM 0 HE1 PHE A 10 -10.030 -4.982 -4.293 1.00 71.00 H new ATOM 0 HE2 PHE A 10 -14.040 -6.268 -3.919 1.00 55.31 H new ATOM 0 HZ PHE A 10 -11.706 -6.750 -4.448 1.00 65.32 H new ATOM 136 N LEU A 11 -10.954 0.353 -2.606 1.00 50.21 N ATOM 137 CA LEU A 11 -9.667 0.902 -2.998 1.00 41.41 C ATOM 138 C LEU A 11 -8.894 1.323 -1.747 1.00 23.22 C ATOM 139 O LEU A 11 -7.712 1.012 -1.609 1.00 43.33 O ATOM 140 CB LEU A 11 -9.853 2.030 -4.014 1.00 10.35 C ATOM 141 CG LEU A 11 -10.255 1.601 -5.427 1.00 1.43 C ATOM 142 CD1 LEU A 11 -9.021 1.311 -6.283 1.00 13.24 C ATOM 143 CD2 LEU A 11 -11.217 0.413 -5.386 1.00 70.21 C ATOM 0 H LEU A 11 -11.753 0.955 -2.805 1.00 50.21 H new ATOM 0 HA LEU A 11 -9.068 0.144 -3.503 1.00 41.41 H new ATOM 0 HB2 LEU A 11 -10.612 2.713 -3.633 1.00 10.35 H new ATOM 0 HB3 LEU A 11 -8.921 2.592 -4.078 1.00 10.35 H new ATOM 0 HG LEU A 11 -10.786 2.428 -5.898 1.00 1.43 H new ATOM 0 HD11 LEU A 11 -9.334 1.008 -7.282 1.00 13.24 H new ATOM 0 HD12 LEU A 11 -8.407 2.209 -6.352 1.00 13.24 H new ATOM 0 HD13 LEU A 11 -8.441 0.509 -5.826 1.00 13.24 H new ATOM 0 HD21 LEU A 11 -11.487 0.128 -6.403 1.00 70.21 H new ATOM 0 HD22 LEU A 11 -10.735 -0.429 -4.889 1.00 70.21 H new ATOM 0 HD23 LEU A 11 -12.116 0.692 -4.837 1.00 70.21 H new ATOM 155 N ALA A 12 -9.593 2.025 -0.867 1.00 62.55 N ATOM 156 CA ALA A 12 -8.988 2.491 0.369 1.00 71.03 C ATOM 157 C ALA A 12 -8.390 1.300 1.121 1.00 3.13 C ATOM 158 O ALA A 12 -7.410 1.449 1.848 1.00 1.34 O ATOM 159 CB ALA A 12 -10.032 3.239 1.199 1.00 20.42 C ATOM 0 H ALA A 12 -10.573 2.282 -0.986 1.00 62.55 H new ATOM 0 HA ALA A 12 -8.177 3.189 0.159 1.00 71.03 H new ATOM 0 HB1 ALA A 12 -9.578 3.588 2.126 1.00 20.42 H new ATOM 0 HB2 ALA A 12 -10.403 4.093 0.633 1.00 20.42 H new ATOM 0 HB3 ALA A 12 -10.860 2.570 1.431 1.00 20.42 H new ATOM 165 N ALA A 13 -9.007 0.144 0.919 1.00 41.42 N ATOM 166 CA ALA A 13 -8.548 -1.071 1.569 1.00 45.14 C ATOM 167 C ALA A 13 -7.164 -1.442 1.031 1.00 31.34 C ATOM 168 O ALA A 13 -6.274 -1.811 1.795 1.00 23.40 O ATOM 169 CB ALA A 13 -9.574 -2.185 1.353 1.00 23.01 C ATOM 0 H ALA A 13 -9.820 0.024 0.315 1.00 41.42 H new ATOM 0 HA ALA A 13 -8.454 -0.918 2.644 1.00 45.14 H new ATOM 0 HB1 ALA A 13 -9.229 -3.097 1.841 1.00 23.01 H new ATOM 0 HB2 ALA A 13 -10.532 -1.885 1.779 1.00 23.01 H new ATOM 0 HB3 ALA A 13 -9.693 -2.368 0.285 1.00 23.01 H new ATOM 175 N GLY A 14 -7.026 -1.329 -0.282 1.00 71.03 N ATOM 176 CA GLY A 14 -5.766 -1.648 -0.932 1.00 31.23 C ATOM 177 C GLY A 14 -4.686 -0.629 -0.563 1.00 24.10 C ATOM 178 O GLY A 14 -3.513 -0.980 -0.441 1.00 4.52 O ATOM 0 H GLY A 14 -7.766 -1.021 -0.913 1.00 71.03 H new ATOM 0 HA2 GLY A 14 -5.444 -2.647 -0.639 1.00 31.23 H new ATOM 0 HA3 GLY A 14 -5.904 -1.662 -2.013 1.00 31.23 H new ATOM 182 N SER A 15 -5.120 0.611 -0.395 1.00 20.43 N ATOM 183 CA SER A 15 -4.205 1.683 -0.042 1.00 71.14 C ATOM 184 C SER A 15 -3.492 1.352 1.271 1.00 64.31 C ATOM 185 O SER A 15 -2.415 1.878 1.547 1.00 25.41 O ATOM 186 CB SER A 15 -4.941 3.020 0.076 1.00 71.22 C ATOM 187 OG SER A 15 -4.080 4.127 -0.174 1.00 12.13 O ATOM 0 H SER A 15 -6.094 0.898 -0.497 1.00 20.43 H new ATOM 0 HA SER A 15 -3.465 1.776 -0.837 1.00 71.14 H new ATOM 0 HB2 SER A 15 -5.772 3.040 -0.630 1.00 71.22 H new ATOM 0 HB3 SER A 15 -5.369 3.112 1.074 1.00 71.22 H new ATOM 0 HG SER A 15 -4.587 4.961 -0.091 1.00 12.13 H new ATOM 193 N LYS A 16 -4.123 0.482 2.046 1.00 51.14 N ATOM 194 CA LYS A 16 -3.563 0.073 3.323 1.00 3.34 C ATOM 195 C LYS A 16 -2.172 -0.524 3.098 1.00 2.32 C ATOM 196 O LYS A 16 -1.195 -0.073 3.694 1.00 11.33 O ATOM 197 CB LYS A 16 -4.524 -0.866 4.054 1.00 45.02 C ATOM 198 CG LYS A 16 -5.815 -0.140 4.436 1.00 22.34 C ATOM 199 CD LYS A 16 -5.920 0.033 5.953 1.00 43.41 C ATOM 200 CE LYS A 16 -7.351 -0.211 6.435 1.00 2.45 C ATOM 201 NZ LYS A 16 -7.395 -0.273 7.914 1.00 31.23 N ATOM 0 H LYS A 16 -5.017 0.049 1.814 1.00 51.14 H new ATOM 0 HA LYS A 16 -3.438 0.936 3.977 1.00 3.34 H new ATOM 0 HB2 LYS A 16 -4.757 -1.720 3.418 1.00 45.02 H new ATOM 0 HB3 LYS A 16 -4.044 -1.258 4.951 1.00 45.02 H new ATOM 0 HG2 LYS A 16 -5.844 0.836 3.952 1.00 22.34 H new ATOM 0 HG3 LYS A 16 -6.674 -0.702 4.070 1.00 22.34 H new ATOM 0 HD2 LYS A 16 -5.242 -0.661 6.450 1.00 43.41 H new ATOM 0 HD3 LYS A 16 -5.606 1.039 6.230 1.00 43.41 H new ATOM 0 HE2 LYS A 16 -8.002 0.587 6.079 1.00 2.45 H new ATOM 0 HE3 LYS A 16 -7.729 -1.143 6.014 1.00 2.45 H new ATOM 0 HZ1 LYS A 16 -8.373 -0.439 8.226 1.00 31.23 H new ATOM 0 HZ2 LYS A 16 -6.789 -1.050 8.247 1.00 31.23 H new ATOM 0 HZ3 LYS A 16 -7.054 0.626 8.309 1.00 31.23 H new