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+ 158:sc= -0.386 (180deg=-1.58!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.443 -0.009 -2.969 1.00 74.01 N ATOM 72 CA LEU A 7 -16.608 0.731 -3.902 1.00 4.22 C ATOM 73 C LEU A 7 -16.290 2.106 -3.314 1.00 10.25 C ATOM 74 O LEU A 7 -15.445 2.829 -3.838 1.00 53.44 O ATOM 75 CB LEU A 7 -17.267 0.788 -5.281 1.00 63.34 C ATOM 76 CG LEU A 7 -16.505 1.566 -6.356 1.00 41.32 C ATOM 77 CD1 LEU A 7 -16.706 3.073 -6.188 1.00 53.22 C ATOM 78 CD2 LEU A 7 -15.024 1.181 -6.365 1.00 12.10 C ATOM 0 HA LEU A 7 -15.657 0.220 -4.051 1.00 4.22 H new ATOM 0 HB2 LEU A 7 -17.414 -0.233 -5.634 1.00 63.34 H new ATOM 0 HB3 LEU A 7 -18.256 1.232 -5.171 1.00 63.34 H new ATOM 0 HG LEU A 7 -16.913 1.294 -7.329 1.00 41.32 H new ATOM 0 HD11 LEU A 7 -16.154 3.602 -6.964 1.00 53.22 H new ATOM 0 HD12 LEU A 7 -17.767 3.310 -6.271 1.00 53.22 H new ATOM 0 HD13 LEU A 7 -16.341 3.382 -5.209 1.00 53.22 H new ATOM 0 HD21 LEU A 7 -14.505 1.748 -7.138 1.00 12.10 H new ATOM 0 HD22 LEU A 7 -14.584 1.405 -5.393 1.00 12.10 H new ATOM 0 HD23 LEU A 7 -14.926 0.115 -6.570 1.00 12.10 H new ATOM 90 N LEU A 8 -16.984 2.428 -2.232 1.00 1.22 N ATOM 91 CA LEU A 8 -16.786 3.704 -1.567 1.00 24.32 C ATOM 92 C LEU A 8 -15.321 3.833 -1.144 1.00 64.21 C ATOM 93 O LEU A 8 -14.847 4.932 -0.864 1.00 14.14 O ATOM 94 CB LEU A 8 -17.777 3.866 -0.412 1.00 10.51 C ATOM 95 CG LEU A 8 -18.490 5.216 -0.324 1.00 2.02 C ATOM 96 CD1 LEU A 8 -17.483 6.365 -0.263 1.00 75.11 C ATOM 97 CD2 LEU A 8 -19.486 5.386 -1.473 1.00 44.11 C ATOM 0 H LEU A 8 -17.685 1.826 -1.799 1.00 1.22 H new ATOM 0 HA LEU A 8 -16.993 4.526 -2.252 1.00 24.32 H new ATOM 0 HB2 LEU A 8 -18.532 3.084 -0.495 1.00 10.51 H new ATOM 0 HB3 LEU A 8 -17.244 3.697 0.524 1.00 10.51 H new ATOM 0 HG LEU A 8 -19.062 5.240 0.604 1.00 2.02 H new ATOM 0 HD11 LEU A 8 -18.017 7.313 -0.201 1.00 75.11 H new ATOM 0 HD12 LEU A 8 -16.849 6.247 0.616 1.00 75.11 H new ATOM 0 HD13 LEU A 8 -16.864 6.355 -1.160 1.00 75.11 H new ATOM 0 HD21 LEU A 8 -19.979 6.354 -1.387 1.00 44.11 H new ATOM 0 HD22 LEU A 8 -18.957 5.332 -2.424 1.00 44.11 H new ATOM 0 HD23 LEU A 8 -20.233 4.593 -1.428 1.00 44.11 H new ATOM 109 N GLY A 9 -14.646 2.693 -1.114 1.00 0.14 N ATOM 110 CA GLY A 9 -13.244 2.665 -0.730 1.00 24.31 C ATOM 111 C GLY A 9 -12.666 1.256 -0.873 1.00 44.02 C ATOM 112 O GLY A 9 -11.989 0.764 0.029 1.00 54.11 O ATOM 0 H GLY A 9 -15.043 1.783 -1.349 1.00 0.14 H new ATOM 0 HA2 GLY A 9 -12.679 3.359 -1.352 1.00 24.31 H new ATOM 0 HA3 GLY A 9 -13.139 3.003 0.301 1.00 24.31 H new ATOM 116 N PHE A 10 -12.953 0.645 -2.013 1.00 64.35 N ATOM 117 CA PHE A 10 -12.470 -0.698 -2.286 1.00 14.11 C ATOM 118 C PHE A 10 -10.951 -0.706 -2.471 1.00 11.03 C ATOM 119 O PHE A 10 -10.270 -1.615 -1.998 1.00 14.35 O ATOM 120 CB PHE A 10 -13.133 -1.156 -3.587 1.00 71.02 C ATOM 121 CG PHE A 10 -12.568 -2.464 -4.146 1.00 31.33 C ATOM 122 CD1 PHE A 10 -11.963 -3.353 -3.314 1.00 41.43 C ATOM 123 CD2 PHE A 10 -12.671 -2.735 -5.474 1.00 44.50 C ATOM 124 CE1 PHE A 10 -11.439 -4.566 -3.833 1.00 3.22 C ATOM 125 CE2 PHE A 10 -12.147 -3.949 -5.993 1.00 53.34 C ATOM 126 CZ PHE A 10 -11.542 -4.839 -5.162 1.00 72.01 C ATOM 0 H PHE A 10 -13.514 1.056 -2.759 1.00 64.35 H new ATOM 0 HA PHE A 10 -12.712 -1.358 -1.453 1.00 14.11 H new ATOM 0 HB2 PHE A 10 -14.202 -1.278 -3.414 1.00 71.02 H new ATOM 0 HB3 PHE A 10 -13.019 -0.373 -4.337 1.00 71.02 H new ATOM 0 HD1 PHE A 10 -11.881 -3.137 -2.259 1.00 41.43 H new ATOM 0 HD2 PHE A 10 -13.151 -2.028 -6.134 1.00 44.50 H new ATOM 0 HE1 PHE A 10 -10.958 -5.273 -3.173 1.00 3.22 H new ATOM 0 HE2 PHE A 10 -12.229 -4.165 -7.048 1.00 53.34 H new ATOM 0 HZ PHE A 10 -11.143 -5.762 -5.557 1.00 72.01 H new ATOM 136 N LEU A 11 -10.465 0.316 -3.160 1.00 42.15 N ATOM 137 CA LEU A 11 -9.040 0.437 -3.414 1.00 51.31 C ATOM 138 C LEU A 11 -8.336 0.897 -2.135 1.00 62.03 C ATOM 139 O LEU A 11 -7.306 0.343 -1.756 1.00 11.25 O ATOM 140 CB LEU A 11 -8.785 1.346 -4.618 1.00 55.40 C ATOM 141 CG LEU A 11 -8.975 0.706 -5.994 1.00 23.14 C ATOM 142 CD1 LEU A 11 -7.975 -0.430 -6.214 1.00 55.51 C ATOM 143 CD2 LEU A 11 -10.420 0.242 -6.187 1.00 42.55 C ATOM 0 H LEU A 11 -11.033 1.068 -3.550 1.00 42.15 H new ATOM 0 HA LEU A 11 -8.617 -0.531 -3.681 1.00 51.31 H new ATOM 0 HB2 LEU A 11 -9.449 2.207 -4.545 1.00 55.40 H new ATOM 0 HB3 LEU A 11 -7.765 1.724 -4.553 1.00 55.40 H new ATOM 0 HG LEU A 11 -8.774 1.462 -6.753 1.00 23.14 H new ATOM 0 HD11 LEU A 11 -8.132 -0.867 -7.200 1.00 55.51 H new ATOM 0 HD12 LEU A 11 -6.960 -0.039 -6.148 1.00 55.51 H new ATOM 0 HD13 LEU A 11 -8.119 -1.195 -5.451 1.00 55.51 H new ATOM 0 HD21 LEU A 11 -10.529 -0.209 -7.173 1.00 42.55 H new ATOM 0 HD22 LEU A 11 -10.672 -0.493 -5.422 1.00 42.55 H new ATOM 0 HD23 LEU A 11 -11.091 1.097 -6.103 1.00 42.55 H new ATOM 155 N ALA A 12 -8.921 1.906 -1.506 1.00 72.04 N ATOM 156 CA ALA A 12 -8.363 2.447 -0.279 1.00 4.33 C ATOM 157 C ALA A 12 -8.137 1.309 0.719 1.00 73.04 C ATOM 158 O ALA A 12 -7.258 1.394 1.574 1.00 72.21 O ATOM 159 CB ALA A 12 -9.295 3.528 0.272 1.00 20.40 C ATOM 0 H ALA A 12 -9.776 2.363 -1.824 1.00 72.04 H new ATOM 0 HA ALA A 12 -7.397 2.915 -0.470 1.00 4.33 H new ATOM 0 HB1 ALA A 12 -8.877 3.934 1.193 1.00 20.40 H new ATOM 0 HB2 ALA A 12 -9.400 4.327 -0.462 1.00 20.40 H new ATOM 0 HB3 ALA A 12 -10.273 3.094 0.478 1.00 20.40 H new ATOM 165 N ALA A 13 -8.946 0.269 0.574 1.00 42.35 N ATOM 166 CA ALA A 13 -8.844 -0.885 1.451 1.00 31.25 C ATOM 167 C ALA A 13 -7.439 -1.480 1.343 1.00 3.13 C ATOM 168 O ALA A 13 -6.832 -1.834 2.353 1.00 14.22 O ATOM 169 CB ALA A 13 -9.935 -1.896 1.093 1.00 31.31 C ATOM 0 H ALA A 13 -9.674 0.202 -0.137 1.00 42.35 H new ATOM 0 HA ALA A 13 -8.999 -0.593 2.490 1.00 31.25 H new ATOM 0 HB1 ALA A 13 -9.859 -2.762 1.751 1.00 31.31 H new ATOM 0 HB2 ALA A 13 -10.914 -1.433 1.215 1.00 31.31 H new ATOM 0 HB3 ALA A 13 -9.810 -2.215 0.058 1.00 31.31 H new ATOM 175 N GLY A 14 -6.963 -1.572 0.111 1.00 43.14 N ATOM 176 CA GLY A 14 -5.641 -2.119 -0.142 1.00 11.00 C ATOM 177 C GLY A 14 -4.550 -1.171 0.362 1.00 63.21 C ATOM 178 O GLY A 14 -3.603 -1.603 1.018 1.00 34.20 O ATOM 0 H GLY A 14 -7.469 -1.277 -0.724 1.00 43.14 H new ATOM 0 HA2 GLY A 14 -5.543 -3.086 0.351 1.00 11.00 H new ATOM 0 HA3 GLY A 14 -5.513 -2.291 -1.211 1.00 11.00 H new ATOM 182 N SER A 15 -4.720 0.101 0.035 1.00 24.31 N ATOM 183 CA SER A 15 -3.762 1.113 0.447 1.00 73.20 C ATOM 184 C SER A 15 -4.043 1.546 1.887 1.00 22.25 C ATOM 185 O SER A 15 -3.407 2.466 2.399 1.00 43.15 O ATOM 186 CB SER A 15 -3.804 2.323 -0.489 1.00 14.35 C ATOM 187 OG SER A 15 -2.564 3.026 -0.509 1.00 41.34 O ATOM 0 H SER A 15 -5.506 0.454 -0.510 1.00 24.31 H new ATOM 0 HA SER A 15 -2.763 0.680 0.394 1.00 73.20 H new ATOM 0 HB2 SER A 15 -4.050 1.992 -1.498 1.00 14.35 H new ATOM 0 HB3 SER A 15 -4.599 2.999 -0.173 1.00 14.35 H new ATOM 0 HG SER A 15 -2.631 3.790 -1.119 1.00 41.34 H new ATOM 193 N LYS A 16 -4.998 0.862 2.501 1.00 61.25 N ATOM 194 CA LYS A 16 -5.371 1.163 3.872 1.00 32.43 C ATOM 195 C LYS A 16 -4.124 1.119 4.757 1.00 71.41 C ATOM 196 O LYS A 16 -4.110 1.691 5.846 1.00 22.41 O ATOM 197 CB LYS A 16 -6.490 0.232 4.340 1.00 24.30 C ATOM 198 CG LYS A 16 -5.930 -1.125 4.771 1.00 23.22 C ATOM 199 CD LYS A 16 -5.610 -1.136 6.268 1.00 72.42 C ATOM 200 CE LYS A 16 -5.888 -2.510 6.878 1.00 1.23 C ATOM 201 NZ LYS A 16 -5.629 -3.579 5.887 1.00 42.41 N ATOM 0 H LYS A 16 -5.524 0.100 2.073 1.00 61.25 H new ATOM 0 HA LYS A 16 -5.777 2.172 3.943 1.00 32.43 H new ATOM 0 HB2 LYS A 16 -7.025 0.690 5.172 1.00 24.30 H new ATOM 0 HB3 LYS A 16 -7.212 0.093 3.536 1.00 24.30 H new ATOM 0 HG2 LYS A 16 -6.652 -1.909 4.544 1.00 23.22 H new ATOM 0 HG3 LYS A 16 -5.028 -1.348 4.201 1.00 23.22 H new ATOM 0 HD2 LYS A 16 -4.564 -0.871 6.422 1.00 72.42 H new ATOM 0 HD3 LYS A 16 -6.208 -0.380 6.777 1.00 72.42 H new ATOM 0 HE2 LYS A 16 -5.259 -2.659 7.755 1.00 1.23 H new ATOM 0 HE3 LYS A 16 -6.923 -2.562 7.216 1.00 1.23 H new ATOM 0 HZ1 LYS A 16 -5.455 -4.477 6.382 1.00 42.41 H new ATOM 0 HZ2 LYS A 16 -6.455 -3.682 5.263 1.00 42.41 H new ATOM 0 HZ3 LYS A 16 -4.795 -3.330 5.318 1.00 42.41 H new