USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.84 (180deg=1.83) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0134) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.775 -0.138 -3.317 1.00 0.00 N ATOM 55 CA ILE A 4 -4.088 0.379 -3.675 1.00 0.00 C ATOM 56 C ILE A 4 -4.582 1.600 -2.909 1.00 0.00 C ATOM 57 O ILE A 4 -5.383 2.367 -3.428 1.00 0.00 O ATOM 58 CB ILE A 4 -5.141 -0.734 -3.618 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.228 -1.417 -2.228 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.823 -1.756 -4.736 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.317 -2.496 -2.142 1.00 0.00 C ATOM 0 HA ILE A 4 -3.947 0.741 -4.693 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.125 -0.293 -3.779 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.263 -1.866 -1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.420 -0.657 -1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.560 -2.559 -4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.856 -1.258 -5.705 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.828 -2.172 -4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.320 -2.931 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.290 -2.048 -2.346 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.115 -3.276 -2.876 1.00 0.00 H new ATOM 73 N LEU A 5 -4.139 1.799 -1.653 1.00 0.00 N ATOM 74 CA LEU A 5 -4.440 2.902 -0.758 1.00 0.00 C ATOM 75 C LEU A 5 -4.549 4.300 -1.369 1.00 0.00 C ATOM 76 O LEU A 5 -5.508 5.018 -1.096 1.00 0.00 O ATOM 77 CB LEU A 5 -3.401 2.912 0.394 1.00 0.00 C ATOM 78 CG LEU A 5 -3.244 1.574 1.163 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.143 1.684 2.227 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.549 1.112 1.835 1.00 0.00 C ATOM 0 H LEU A 5 -3.509 1.128 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.454 2.700 -0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.431 3.190 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.681 3.689 1.105 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.971 0.828 0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.050 0.734 2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.195 1.926 1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.401 2.469 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.376 0.171 2.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.878 1.868 2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.318 0.970 1.076 1.00 0.00 H new ATOM 92 N ALA A 6 -3.605 4.713 -2.241 1.00 0.00 N ATOM 93 CA ALA A 6 -3.658 6.001 -2.921 1.00 0.00 C ATOM 94 C ALA A 6 -4.878 6.148 -3.838 1.00 0.00 C ATOM 95 O ALA A 6 -5.619 7.130 -3.797 1.00 0.00 O ATOM 96 CB ALA A 6 -2.362 6.156 -3.741 1.00 0.00 C ATOM 0 H ALA A 6 -2.788 4.153 -2.486 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.751 6.782 -2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.374 7.113 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.502 6.117 -3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.293 5.347 -4.469 1.00 0.00 H new ATOM 102 N SER A 7 -5.154 5.109 -4.646 1.00 0.00 N ATOM 103 CA SER A 7 -6.357 4.974 -5.447 1.00 0.00 C ATOM 104 C SER A 7 -7.616 4.824 -4.622 1.00 0.00 C ATOM 105 O SER A 7 -8.666 5.364 -4.957 1.00 0.00 O ATOM 106 CB SER A 7 -6.306 3.720 -6.359 1.00 0.00 C ATOM 107 OG SER A 7 -5.082 3.671 -7.086 1.00 0.00 O ATOM 0 H SER A 7 -4.516 4.320 -4.754 1.00 0.00 H new ATOM 0 HA SER A 7 -6.390 5.898 -6.025 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.410 2.820 -5.753 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.146 3.736 -7.053 1.00 0.00 H new ATOM 0 HG SER A 7 -5.070 2.872 -7.653 1.00 0.00 H new ATOM 113 N LEU A 8 -7.557 4.063 -3.511 1.00 0.00 N ATOM 114 CA LEU A 8 -8.659 3.886 -2.586 1.00 0.00 C ATOM 115 C LEU A 8 -9.095 5.162 -1.915 1.00 0.00 C ATOM 116 O LEU A 8 -10.291 5.360 -1.706 1.00 0.00 O ATOM 117 CB LEU A 8 -8.406 2.836 -1.465 1.00 0.00 C ATOM 118 CG LEU A 8 -8.397 1.352 -1.903 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.097 0.453 -0.692 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.728 0.897 -2.524 1.00 0.00 C ATOM 0 H LEU A 8 -6.718 3.550 -3.240 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.448 3.519 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.447 3.060 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.172 2.962 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.623 1.262 -2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.092 -0.591 -1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.122 0.712 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.864 0.599 0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.656 -0.152 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.530 1.021 -1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.943 1.500 -3.407 1.00 0.00 H new ATOM 132 N ALA A 9 -8.155 6.066 -1.581 1.00 0.00 N ATOM 133 CA ALA A 9 -8.468 7.361 -1.019 1.00 0.00 C ATOM 134 C ALA A 9 -9.361 8.172 -1.937 1.00 0.00 C ATOM 135 O ALA A 9 -10.441 8.611 -1.552 1.00 0.00 O ATOM 136 CB ALA A 9 -7.152 8.095 -0.713 1.00 0.00 C ATOM 0 H ALA A 9 -7.155 5.902 -1.701 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.030 7.225 -0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.372 9.074 -0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.568 7.513 -0.000 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.582 8.219 -1.634 1.00 0.00 H new ATOM 142 N ALA A 10 -8.992 8.260 -3.221 1.00 0.00 N ATOM 143 CA ALA A 10 -9.831 8.785 -4.269 1.00 0.00 C ATOM 144 C ALA A 10 -11.136 8.002 -4.508 1.00 0.00 C ATOM 145 O ALA A 10 -12.223 8.559 -4.620 1.00 0.00 O ATOM 146 CB ALA A 10 -8.980 8.759 -5.556 1.00 0.00 C ATOM 0 H ALA A 10 -8.076 7.957 -3.553 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.153 9.784 -3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.567 9.148 -6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.093 9.377 -5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.678 7.734 -5.772 1.00 0.00 H new ATOM 152 N LYS A 11 -11.089 6.663 -4.580 1.00 0.00 N ATOM 153 CA LYS A 11 -12.271 5.855 -4.825 1.00 0.00 C ATOM 154 C LYS A 11 -13.319 5.822 -3.714 1.00 0.00 C ATOM 155 O LYS A 11 -14.523 5.756 -3.977 1.00 0.00 O ATOM 156 CB LYS A 11 -11.887 4.394 -5.194 1.00 0.00 C ATOM 157 CG LYS A 11 -13.069 3.486 -5.613 1.00 0.00 C ATOM 158 CD LYS A 11 -13.436 2.396 -4.582 1.00 0.00 C ATOM 159 CE LYS A 11 -14.941 2.195 -4.335 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.462 3.239 -3.426 1.00 0.00 N ATOM 0 H LYS A 11 -10.231 6.122 -4.469 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.746 6.369 -5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.164 4.421 -6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.387 3.940 -4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.945 4.110 -5.790 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.823 3.005 -6.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.011 1.449 -4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.960 2.644 -3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.478 2.229 -5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.116 1.209 -3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.471 3.068 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.938 3.210 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.343 4.174 -3.867 1.00 0.00 H new ATOM 174 N PHE A 12 -12.917 5.793 -2.431 1.00 0.00 N ATOM 175 CA PHE A 12 -13.861 5.773 -1.327 1.00 0.00 C ATOM 176 C PHE A 12 -14.144 7.144 -0.794 1.00 0.00 C ATOM 177 O PHE A 12 -15.196 7.373 -0.205 1.00 0.00 O ATOM 178 CB PHE A 12 -13.375 4.862 -0.166 1.00 0.00 C ATOM 179 CG PHE A 12 -13.886 3.469 -0.376 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.219 3.166 -0.051 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.058 2.456 -0.883 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.721 1.871 -0.235 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.556 1.158 -1.068 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.889 0.868 -0.748 1.00 0.00 C ATOM 0 H PHE A 12 -11.938 5.783 -2.144 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.785 5.364 -1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.286 4.859 -0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.730 5.251 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.862 3.938 0.344 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.031 2.677 -1.132 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.747 1.647 0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.913 0.383 -1.457 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.275 -0.130 -0.897 1.00 0.00 H new ATOM 194 N GLY A 13 -13.269 8.119 -1.064 1.00 0.00 N ATOM 195 CA GLY A 13 -13.617 9.509 -0.906 1.00 0.00 C ATOM 196 C GLY A 13 -14.021 10.093 -2.215 1.00 0.00 C ATOM 197 O GLY A 13 -13.135 10.595 -2.887 1.00 0.00 O ATOM 0 H GLY A 13 -12.317 7.957 -1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.432 9.608 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.768 10.060 -0.501 1.00 0.00 H new ATOM 201 N PRO A 14 -15.263 10.178 -2.677 1.00 0.00 N ATOM 202 CA PRO A 14 -15.591 10.931 -3.887 1.00 0.00 C ATOM 203 C PRO A 14 -15.298 12.410 -3.694 1.00 0.00 C ATOM 204 O PRO A 14 -14.989 13.113 -4.653 1.00 0.00 O ATOM 205 CB PRO A 14 -17.074 10.604 -4.138 1.00 0.00 C ATOM 206 CG PRO A 14 -17.619 10.183 -2.766 1.00 0.00 C ATOM 207 CD PRO A 14 -16.422 9.481 -2.127 1.00 0.00 C ATOM 0 HA PRO A 14 -14.991 10.661 -4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.610 11.469 -4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -17.185 9.804 -4.870 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.945 11.042 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.477 9.517 -2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.451 9.554 -1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.403 8.420 -2.375 1.00 0.00 H new ATOM 215 N LYS A 15 -15.333 12.869 -2.425 1.00 0.00 N ATOM 216 CA LYS A 15 -14.751 14.122 -2.001 1.00 0.00 C ATOM 217 C LYS A 15 -13.243 14.186 -2.252 1.00 0.00 C ATOM 218 O LYS A 15 -12.725 15.164 -2.776 1.00 0.00 O ATOM 219 CB LYS A 15 -14.944 14.383 -0.474 1.00 0.00 C ATOM 220 CG LYS A 15 -16.389 14.407 0.071 1.00 0.00 C ATOM 221 CD LYS A 15 -16.881 13.051 0.621 1.00 0.00 C ATOM 222 CE LYS A 15 -18.175 13.108 1.459 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.959 13.792 2.759 1.00 0.00 N ATOM 0 H LYS A 15 -15.780 12.355 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.274 14.872 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.393 13.616 0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.479 15.340 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.454 15.153 0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.060 14.728 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.041 12.374 -0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.090 12.618 1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.949 13.631 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.538 12.096 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.837 13.766 3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.202 13.309 3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.686 14.781 2.590 1.00 0.00 H new