USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Set 1.1: A 4 THR OG1 : rot 113:sc= 1.1 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0649 USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= 1.18 (180deg=0.957) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.328 0.485 -0.146 1.00 0.00 N ATOM 46 CA THR A 4 -2.394 1.094 -0.924 1.00 0.00 C ATOM 47 C THR A 4 -3.482 1.656 -0.016 1.00 0.00 C ATOM 48 O THR A 4 -3.848 1.044 0.989 1.00 0.00 O ATOM 49 CB THR A 4 -3.029 0.095 -1.918 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.639 -0.994 -1.214 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.985 -0.441 -2.887 1.00 0.00 C ATOM 0 HA THR A 4 -1.939 1.905 -1.492 1.00 0.00 H new ATOM 0 HB THR A 4 -3.794 0.626 -2.485 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.611 -0.955 -1.330 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.455 -1.142 -3.577 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.552 0.386 -3.449 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.200 -0.952 -2.330 1.00 0.00 H new ATOM 59 N LYS A 5 -4.010 2.815 -0.385 1.00 0.00 N ATOM 60 CA LYS A 5 -5.072 3.458 0.378 1.00 0.00 C ATOM 61 C LYS A 5 -6.423 2.845 0.005 1.00 0.00 C ATOM 62 O LYS A 5 -7.394 3.555 -0.287 1.00 0.00 O ATOM 63 CB LYS A 5 -5.083 4.970 0.124 1.00 0.00 C ATOM 64 CG LYS A 5 -5.214 5.345 -1.347 1.00 0.00 C ATOM 65 CD LYS A 5 -5.662 6.788 -1.519 1.00 0.00 C ATOM 66 CE LYS A 5 -7.009 7.040 -0.852 1.00 0.00 C ATOM 67 NZ LYS A 5 -8.052 6.083 -1.318 1.00 0.00 N ATOM 0 H LYS A 5 -3.718 3.333 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.888 3.294 1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.909 5.416 0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.164 5.402 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.257 5.199 -1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.931 4.681 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.913 7.455 -1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.731 7.024 -2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.899 6.958 0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.333 8.059 -1.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.995 6.467 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.958 5.940 -2.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.932 5.173 -0.829 1.00 0.00 H new ATOM 81 N SER A 6 -6.462 1.526 -0.002 1.00 0.00 N ATOM 82 CA SER A 6 -7.654 0.779 -0.352 1.00 0.00 C ATOM 83 C SER A 6 -7.659 -0.541 0.396 1.00 0.00 C ATOM 84 O SER A 6 -6.634 -1.204 0.465 1.00 0.00 O ATOM 85 CB SER A 6 -7.670 0.527 -1.862 1.00 0.00 C ATOM 86 OG SER A 6 -6.425 -0.009 -2.294 1.00 0.00 O ATOM 0 H SER A 6 -5.662 0.940 0.237 1.00 0.00 H new ATOM 0 HA SER A 6 -8.541 1.349 -0.076 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.476 -0.163 -2.112 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.873 1.459 -2.389 1.00 0.00 H new ATOM 0 HG SER A 6 -6.454 -0.165 -3.261 1.00 0.00 H new ATOM 92 N ILE A 7 -8.801 -0.914 0.957 1.00 0.00 N ATOM 93 CA ILE A 7 -8.907 -2.164 1.701 1.00 0.00 C ATOM 94 C ILE A 7 -9.306 -3.320 0.785 1.00 0.00 C ATOM 95 O ILE A 7 -10.226 -3.189 -0.022 1.00 0.00 O ATOM 96 CB ILE A 7 -9.919 -2.051 2.865 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.276 -1.543 2.359 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.373 -1.132 3.950 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.349 -1.502 3.428 1.00 0.00 C ATOM 0 H ILE A 7 -9.664 -0.372 0.912 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.921 -2.367 2.119 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.067 -3.043 3.291 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.148 -0.542 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.612 -2.183 1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.095 -1.061 4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.435 -1.536 4.331 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.198 -0.140 3.533 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.279 -1.133 2.996 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.506 -2.505 3.825 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.035 -0.838 4.234 1.00 0.00 H new ATOM 111 N PRO A 8 -8.626 -4.476 0.900 1.00 0.00 N ATOM 112 CA PRO A 8 -7.521 -4.682 1.844 1.00 0.00 C ATOM 113 C PRO A 8 -6.256 -3.953 1.401 1.00 0.00 C ATOM 114 O PRO A 8 -5.859 -4.042 0.238 1.00 0.00 O ATOM 115 CB PRO A 8 -7.294 -6.203 1.826 1.00 0.00 C ATOM 116 CG PRO A 8 -8.418 -6.774 1.022 1.00 0.00 C ATOM 117 CD PRO A 8 -8.875 -5.680 0.104 1.00 0.00 C ATOM 0 HA PRO A 8 -7.756 -4.293 2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.330 -6.449 1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.291 -6.610 2.837 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.088 -7.645 0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.231 -7.104 1.669 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.313 -5.673 -0.830 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.928 -5.783 -0.158 1.00 0.00 H new ATOM 125 N PRO A 9 -5.620 -3.204 2.316 1.00 0.00 N ATOM 126 CA PRO A 9 -4.408 -2.438 2.005 1.00 0.00 C ATOM 127 C PRO A 9 -3.256 -3.334 1.567 1.00 0.00 C ATOM 128 O PRO A 9 -2.767 -4.164 2.340 1.00 0.00 O ATOM 129 CB PRO A 9 -4.067 -1.739 3.327 1.00 0.00 C ATOM 130 CG PRO A 9 -5.329 -1.766 4.118 1.00 0.00 C ATOM 131 CD PRO A 9 -6.036 -3.026 3.715 1.00 0.00 C ATOM 0 HA PRO A 9 -4.568 -1.748 1.176 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.263 -2.256 3.850 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.730 -0.716 3.157 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.120 -1.760 5.188 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.941 -0.889 3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.739 -3.872 4.335 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.118 -2.929 3.805 1.00 0.00 H new ATOM 139 N ILE A 10 -2.818 -3.159 0.331 1.00 0.00 N ATOM 140 CA ILE A 10 -1.720 -3.943 -0.203 1.00 0.00 C ATOM 141 C ILE A 10 -0.401 -3.382 0.302 1.00 0.00 C ATOM 142 O ILE A 10 -0.066 -2.226 0.037 1.00 0.00 O ATOM 143 CB ILE A 10 -1.723 -3.949 -1.748 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.055 -4.490 -2.280 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.557 -4.768 -2.287 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.366 -5.905 -1.835 1.00 0.00 C ATOM 0 H ILE A 10 -3.208 -2.479 -0.322 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.844 -4.971 0.137 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.605 -2.922 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.860 -3.832 -1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.040 -4.457 -3.369 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.579 -4.759 -3.377 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.382 -4.337 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.639 -5.795 -1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.324 -6.215 -2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.583 -6.577 -2.185 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.415 -5.942 -0.747 1.00 0.00 H new ATOM 171 N PHE A 12 3.544 -3.193 0.272 1.00 0.00 N ATOM 172 CA PHE A 12 4.687 -3.427 -0.591 1.00 0.00 C ATOM 173 C PHE A 12 5.894 -3.803 0.258 1.00 0.00 C ATOM 174 O PHE A 12 6.041 -3.302 1.379 1.00 0.00 O ATOM 175 CB PHE A 12 4.996 -2.186 -1.438 1.00 0.00 C ATOM 176 CG PHE A 12 3.947 -1.866 -2.471 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.637 -1.597 -2.101 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.279 -1.829 -3.816 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.681 -1.299 -3.051 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.323 -1.531 -4.772 1.00 0.00 C ATOM 181 CZ PHE A 12 2.024 -1.266 -4.388 1.00 0.00 C ATOM 0 HA PHE A 12 4.453 -4.246 -1.271 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.112 -1.328 -0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.952 -2.332 -1.941 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.362 -1.621 -1.057 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.294 -2.035 -4.122 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.665 -1.092 -2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.593 -1.506 -5.817 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.277 -1.033 -5.132 1.00 0.00 H new ATOM 191 N PRO A 13 6.759 -4.701 -0.256 1.00 0.00 N ATOM 192 CA PRO A 13 7.965 -5.173 0.451 1.00 0.00 C ATOM 193 C PRO A 13 9.014 -4.074 0.643 1.00 0.00 C ATOM 194 O PRO A 13 10.175 -4.234 0.264 1.00 0.00 O ATOM 195 CB PRO A 13 8.515 -6.281 -0.461 1.00 0.00 C ATOM 196 CG PRO A 13 7.405 -6.611 -1.399 1.00 0.00 C ATOM 197 CD PRO A 13 6.624 -5.343 -1.570 1.00 0.00 C ATOM 0 HA PRO A 13 7.725 -5.510 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.398 -5.942 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.812 -7.155 0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.793 -6.963 -2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.777 -7.406 -0.997 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.030 -4.722 -2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.581 -5.540 -1.819 1.00 0.00 H new ATOM 205 N ASP A 14 8.589 -2.973 1.239 1.00 0.00 N ATOM 206 CA ASP A 14 9.454 -1.836 1.502 1.00 0.00 C ATOM 207 C ASP A 14 8.804 -0.934 2.548 1.00 0.00 C ATOM 208 O ASP A 14 9.487 -0.355 3.393 1.00 0.00 O ATOM 209 CB ASP A 14 9.742 -1.045 0.213 1.00 0.00 C ATOM 210 CG ASP A 14 8.695 0.011 -0.108 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.498 -0.332 -0.236 1.00 0.00 O ATOM 212 OD2 ASP A 14 9.071 1.193 -0.246 1.00 0.00 O ATOM 0 H ASP A 14 7.628 -2.842 1.556 1.00 0.00 H new ATOM 0 HA ASP A 14 10.407 -2.204 1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.715 -0.562 0.304 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.809 -1.742 -0.622 1.00 0.00 H new