USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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+ 156:sc= 0 (180deg=-0.686) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.320 -0.272 -2.639 1.00 71.00 N ATOM 72 CA LEU A 7 -16.567 0.263 -3.761 1.00 75.54 C ATOM 73 C LEU A 7 -16.230 1.730 -3.490 1.00 41.14 C ATOM 74 O LEU A 7 -15.438 2.333 -4.213 1.00 50.14 O ATOM 75 CB LEU A 7 -17.323 0.037 -5.071 1.00 23.45 C ATOM 76 CG LEU A 7 -16.593 -0.785 -6.134 1.00 35.25 C ATOM 77 CD1 LEU A 7 -17.046 -2.246 -6.105 1.00 73.14 C ATOM 78 CD2 LEU A 7 -16.763 -0.160 -7.521 1.00 20.30 C ATOM 0 HA LEU A 7 -15.621 -0.267 -3.872 1.00 75.54 H new ATOM 0 HB2 LEU A 7 -18.267 -0.458 -4.842 1.00 23.45 H new ATOM 0 HB3 LEU A 7 -17.569 1.009 -5.498 1.00 23.45 H new ATOM 0 HG LEU A 7 -15.528 -0.774 -5.903 1.00 35.25 H new ATOM 0 HD11 LEU A 7 -16.511 -2.808 -6.871 1.00 73.14 H new ATOM 0 HD12 LEU A 7 -16.832 -2.674 -5.125 1.00 73.14 H new ATOM 0 HD13 LEU A 7 -18.117 -2.299 -6.298 1.00 73.14 H new ATOM 0 HD21 LEU A 7 -16.235 -0.763 -8.259 1.00 20.30 H new ATOM 0 HD22 LEU A 7 -17.822 -0.121 -7.775 1.00 20.30 H new ATOM 0 HD23 LEU A 7 -16.353 0.850 -7.518 1.00 20.30 H new ATOM 90 N LEU A 8 -16.848 2.263 -2.446 1.00 33.12 N ATOM 91 CA LEU A 8 -16.624 3.649 -2.071 1.00 31.10 C ATOM 92 C LEU A 8 -15.242 3.780 -1.427 1.00 11.34 C ATOM 93 O LEU A 8 -14.703 4.882 -1.326 1.00 21.24 O ATOM 94 CB LEU A 8 -17.765 4.156 -1.187 1.00 64.15 C ATOM 95 CG LEU A 8 -19.132 4.284 -1.863 1.00 14.54 C ATOM 96 CD1 LEU A 8 -20.089 5.120 -1.011 1.00 74.34 C ATOM 97 CD2 LEU A 8 -18.991 4.843 -3.281 1.00 51.41 C ATOM 0 H LEU A 8 -17.504 1.760 -1.848 1.00 33.12 H new ATOM 0 HA LEU A 8 -16.628 4.289 -2.954 1.00 31.10 H new ATOM 0 HB2 LEU A 8 -17.865 3.483 -0.335 1.00 64.15 H new ATOM 0 HB3 LEU A 8 -17.485 5.132 -0.791 1.00 64.15 H new ATOM 0 HG LEU A 8 -19.565 3.288 -1.950 1.00 14.54 H new ATOM 0 HD11 LEU A 8 -21.053 5.195 -1.514 1.00 74.34 H new ATOM 0 HD12 LEU A 8 -20.223 4.643 -0.040 1.00 74.34 H new ATOM 0 HD13 LEU A 8 -19.674 6.118 -0.871 1.00 74.34 H new ATOM 0 HD21 LEU A 8 -19.976 4.924 -3.740 1.00 51.41 H new ATOM 0 HD22 LEU A 8 -18.528 5.829 -3.239 1.00 51.41 H new ATOM 0 HD23 LEU A 8 -18.368 4.175 -3.875 1.00 51.41 H new ATOM 109 N GLY A 9 -14.708 2.643 -1.009 1.00 63.11 N ATOM 110 CA GLY A 9 -13.399 2.618 -0.378 1.00 61.53 C ATOM 111 C GLY A 9 -12.727 1.256 -0.566 1.00 44.40 C ATOM 112 O GLY A 9 -12.067 0.755 0.344 1.00 11.33 O ATOM 0 H GLY A 9 -15.158 1.731 -1.095 1.00 63.11 H new ATOM 0 HA2 GLY A 9 -12.771 3.400 -0.804 1.00 61.53 H new ATOM 0 HA3 GLY A 9 -13.500 2.835 0.686 1.00 61.53 H new ATOM 116 N PHE A 10 -12.916 0.697 -1.751 1.00 31.33 N ATOM 117 CA PHE A 10 -12.336 -0.597 -2.070 1.00 43.42 C ATOM 118 C PHE A 10 -10.839 -0.469 -2.361 1.00 52.51 C ATOM 119 O PHE A 10 -10.032 -1.226 -1.824 1.00 52.45 O ATOM 120 CB PHE A 10 -13.045 -1.109 -3.325 1.00 23.30 C ATOM 121 CG PHE A 10 -12.410 -2.362 -3.931 1.00 44.51 C ATOM 122 CD1 PHE A 10 -11.679 -3.201 -3.149 1.00 4.33 C ATOM 123 CD2 PHE A 10 -12.577 -2.637 -5.252 1.00 14.12 C ATOM 124 CE1 PHE A 10 -11.089 -4.363 -3.712 1.00 3.43 C ATOM 125 CE2 PHE A 10 -11.987 -3.799 -5.815 1.00 15.12 C ATOM 126 CZ PHE A 10 -11.256 -4.637 -5.033 1.00 74.04 C ATOM 0 H PHE A 10 -13.463 1.116 -2.503 1.00 31.33 H new ATOM 0 HA PHE A 10 -12.459 -1.278 -1.228 1.00 43.42 H new ATOM 0 HB2 PHE A 10 -14.085 -1.323 -3.080 1.00 23.30 H new ATOM 0 HB3 PHE A 10 -13.051 -0.318 -4.075 1.00 23.30 H new ATOM 0 HD1 PHE A 10 -11.547 -2.983 -2.099 1.00 4.33 H new ATOM 0 HD2 PHE A 10 -13.158 -1.972 -5.873 1.00 14.12 H new ATOM 0 HE1 PHE A 10 -10.508 -5.029 -3.091 1.00 3.43 H new ATOM 0 HE2 PHE A 10 -12.119 -4.017 -6.864 1.00 15.12 H new ATOM 0 HZ PHE A 10 -10.808 -5.521 -5.462 1.00 74.04 H new ATOM 136 N LEU A 11 -10.514 0.494 -3.211 1.00 62.22 N ATOM 137 CA LEU A 11 -9.129 0.731 -3.579 1.00 51.11 C ATOM 138 C LEU A 11 -8.361 1.245 -2.360 1.00 22.33 C ATOM 139 O LEU A 11 -7.250 0.796 -2.087 1.00 40.45 O ATOM 140 CB LEU A 11 -9.048 1.658 -4.793 1.00 12.15 C ATOM 141 CG LEU A 11 -9.397 1.028 -6.144 1.00 65.03 C ATOM 142 CD1 LEU A 11 -10.655 0.164 -6.036 1.00 20.35 C ATOM 143 CD2 LEU A 11 -9.527 2.097 -7.230 1.00 22.24 C ATOM 0 H LEU A 11 -11.186 1.119 -3.655 1.00 62.22 H new ATOM 0 HA LEU A 11 -8.653 -0.200 -3.886 1.00 51.11 H new ATOM 0 HB2 LEU A 11 -9.716 2.503 -4.625 1.00 12.15 H new ATOM 0 HB3 LEU A 11 -8.036 2.059 -4.852 1.00 12.15 H new ATOM 0 HG LEU A 11 -8.578 0.370 -6.437 1.00 65.03 H new ATOM 0 HD11 LEU A 11 -10.882 -0.272 -7.009 1.00 20.35 H new ATOM 0 HD12 LEU A 11 -10.488 -0.633 -5.311 1.00 20.35 H new ATOM 0 HD13 LEU A 11 -11.493 0.781 -5.711 1.00 20.35 H new ATOM 0 HD21 LEU A 11 -9.775 1.623 -8.180 1.00 22.24 H new ATOM 0 HD22 LEU A 11 -10.316 2.798 -6.958 1.00 22.24 H new ATOM 0 HD23 LEU A 11 -8.583 2.633 -7.328 1.00 22.24 H new ATOM 155 N ALA A 12 -8.986 2.182 -1.660 1.00 54.15 N ATOM 156 CA ALA A 12 -8.375 2.762 -0.476 1.00 12.54 C ATOM 157 C ALA A 12 -8.085 1.655 0.538 1.00 42.14 C ATOM 158 O ALA A 12 -7.140 1.755 1.319 1.00 44.33 O ATOM 159 CB ALA A 12 -9.292 3.847 0.092 1.00 14.24 C ATOM 0 H ALA A 12 -9.908 2.553 -1.890 1.00 54.15 H new ATOM 0 HA ALA A 12 -7.426 3.235 -0.727 1.00 12.54 H new ATOM 0 HB1 ALA A 12 -8.834 4.282 0.980 1.00 14.24 H new ATOM 0 HB2 ALA A 12 -9.443 4.625 -0.657 1.00 14.24 H new ATOM 0 HB3 ALA A 12 -10.254 3.408 0.358 1.00 14.24 H new ATOM 165 N ALA A 13 -8.915 0.624 0.494 1.00 71.43 N ATOM 166 CA ALA A 13 -8.760 -0.502 1.400 1.00 53.23 C ATOM 167 C ALA A 13 -7.434 -1.207 1.108 1.00 11.24 C ATOM 168 O ALA A 13 -6.703 -1.571 2.028 1.00 63.24 O ATOM 169 CB ALA A 13 -9.961 -1.440 1.262 1.00 2.24 C ATOM 0 H ALA A 13 -9.698 0.544 -0.155 1.00 71.43 H new ATOM 0 HA ALA A 13 -8.732 -0.160 2.434 1.00 53.23 H new ATOM 0 HB1 ALA A 13 -9.844 -2.284 1.942 1.00 2.24 H new ATOM 0 HB2 ALA A 13 -10.875 -0.900 1.509 1.00 2.24 H new ATOM 0 HB3 ALA A 13 -10.021 -1.806 0.237 1.00 2.24 H new ATOM 175 N GLY A 14 -7.162 -1.379 -0.178 1.00 62.11 N ATOM 176 CA GLY A 14 -5.937 -2.034 -0.603 1.00 62.52 C ATOM 177 C GLY A 14 -4.717 -1.405 0.071 1.00 42.14 C ATOM 178 O GLY A 14 -3.742 -2.095 0.367 1.00 53.01 O ATOM 0 H GLY A 14 -7.770 -1.076 -0.939 1.00 62.11 H new ATOM 0 HA2 GLY A 14 -5.985 -3.095 -0.359 1.00 62.52 H new ATOM 0 HA3 GLY A 14 -5.837 -1.960 -1.686 1.00 62.52 H new ATOM 182 N SER A 15 -4.809 -0.102 0.295 1.00 70.31 N ATOM 183 CA SER A 15 -3.725 0.628 0.929 1.00 34.32 C ATOM 184 C SER A 15 -3.794 0.453 2.447 1.00 62.44 C ATOM 185 O SER A 15 -2.764 0.331 3.110 1.00 13.12 O ATOM 186 CB SER A 15 -3.771 2.112 0.563 1.00 23.35 C ATOM 187 OG SER A 15 -3.629 2.321 -0.839 1.00 54.11 O ATOM 0 H SER A 15 -5.619 0.467 0.048 1.00 70.31 H new ATOM 0 HA SER A 15 -2.781 0.222 0.565 1.00 34.32 H new ATOM 0 HB2 SER A 15 -4.716 2.539 0.899 1.00 23.35 H new ATOM 0 HB3 SER A 15 -2.977 2.640 1.090 1.00 23.35 H new ATOM 0 HG SER A 15 -3.665 3.281 -1.032 1.00 54.11 H new ATOM 193 N LYS A 16 -5.018 0.445 2.955 1.00 13.42 N ATOM 194 CA LYS A 16 -5.235 0.287 4.383 1.00 43.23 C ATOM 195 C LYS A 16 -4.636 -1.044 4.841 1.00 52.13 C ATOM 196 O LYS A 16 -4.249 -1.188 6.000 1.00 51.00 O ATOM 197 CB LYS A 16 -6.719 0.443 4.720 1.00 75.23 C ATOM 198 CG LYS A 16 -7.170 1.894 4.552 1.00 23.42 C ATOM 199 CD LYS A 16 -7.586 2.498 5.895 1.00 63.12 C ATOM 200 CE LYS A 16 -7.454 4.022 5.877 1.00 73.24 C ATOM 201 NZ LYS A 16 -7.871 4.562 4.564 1.00 25.13 N ATOM 0 H LYS A 16 -5.870 0.545 2.403 1.00 13.42 H new ATOM 0 HA LYS A 16 -4.723 1.074 4.936 1.00 43.23 H new ATOM 0 HB2 LYS A 16 -7.312 -0.203 4.073 1.00 75.23 H new ATOM 0 HB3 LYS A 16 -6.899 0.119 5.745 1.00 75.23 H new ATOM 0 HG2 LYS A 16 -6.361 2.482 4.120 1.00 23.42 H new ATOM 0 HG3 LYS A 16 -8.006 1.940 3.854 1.00 23.42 H new ATOM 0 HD2 LYS A 16 -8.616 2.222 6.118 1.00 63.12 H new ATOM 0 HD3 LYS A 16 -6.966 2.085 6.691 1.00 63.12 H new ATOM 0 HE2 LYS A 16 -8.068 4.456 6.667 1.00 73.24 H new ATOM 0 HE3 LYS A 16 -6.422 4.306 6.083 1.00 73.24 H new ATOM 0 HZ1 LYS A 16 -8.167 5.553 4.674 1.00 25.13 H new ATOM 0 HZ2 LYS A 16 -7.074 4.510 3.898 1.00 25.13 H new ATOM 0 HZ3 LYS A 16 -8.666 4.003 4.195 1.00 25.13 H new