USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 7 LYS NZ :NH3+ -153:sc= -1.61 (180deg=-4.6!) USER MOD Set 1.2: A 11 LYS NZ :NH3+ -167:sc= -0.419 (180deg=-0.984) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 7.627 7.961 -10.208 1.00 0.00 N ATOM 11 CA ILE A 2 8.990 7.502 -10.014 1.00 0.00 C ATOM 12 C ILE A 2 9.708 8.359 -8.967 1.00 0.00 C ATOM 13 O ILE A 2 10.398 7.839 -8.089 1.00 0.00 O ATOM 14 CB ILE A 2 9.707 7.578 -11.357 1.00 0.00 C ATOM 15 CG1 ILE A 2 9.081 6.537 -12.288 1.00 0.00 C ATOM 16 CG2 ILE A 2 11.202 7.296 -11.192 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.594 6.750 -13.704 1.00 0.00 C ATOM 0 HA ILE A 2 8.990 6.476 -9.647 1.00 0.00 H new ATOM 0 HB ILE A 2 9.600 8.579 -11.774 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.330 5.532 -11.947 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.994 6.621 -12.267 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.693 7.356 -12.163 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.639 8.033 -10.519 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.340 6.298 -10.776 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.149 6.009 -14.368 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.323 7.750 -14.043 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.679 6.644 -13.718 1.00 0.00 H new ATOM 29 N LEU A 3 9.528 9.669 -9.064 1.00 0.00 N ATOM 30 CA LEU A 3 10.148 10.603 -8.139 1.00 0.00 C ATOM 31 C LEU A 3 9.670 10.353 -6.704 1.00 0.00 C ATOM 32 O LEU A 3 10.464 10.376 -5.764 1.00 0.00 O ATOM 33 CB LEU A 3 9.784 12.029 -8.584 1.00 0.00 C ATOM 34 CG LEU A 3 10.716 12.462 -9.724 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.474 11.584 -10.957 1.00 0.00 C ATOM 36 CD2 LEU A 3 10.434 13.915 -10.072 1.00 0.00 C ATOM 0 H LEU A 3 8.952 10.110 -9.781 1.00 0.00 H new ATOM 0 HA LEU A 3 11.230 10.468 -8.150 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.746 12.064 -8.915 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.875 12.718 -7.744 1.00 0.00 H new ATOM 0 HG LEU A 3 11.753 12.352 -9.407 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.139 11.897 -11.762 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.673 10.542 -10.706 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.438 11.688 -11.280 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.093 14.230 -10.881 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.396 14.019 -10.388 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.611 14.540 -9.197 1.00 0.00 H new ATOM 48 N ASP A 4 8.378 10.120 -6.553 1.00 0.00 N ATOM 49 CA ASP A 4 7.790 9.883 -5.248 1.00 0.00 C ATOM 50 C ASP A 4 8.345 8.596 -4.628 1.00 0.00 C ATOM 51 O ASP A 4 8.613 8.540 -3.428 1.00 0.00 O ATOM 52 CB ASP A 4 6.264 9.781 -5.430 1.00 0.00 C ATOM 53 CG ASP A 4 5.631 11.175 -5.418 1.00 0.00 C ATOM 54 OD1 ASP A 4 6.348 12.137 -5.178 1.00 0.00 O ATOM 55 OD2 ASP A 4 4.444 11.264 -5.677 1.00 0.00 O ATOM 0 H ASP A 4 7.712 10.090 -7.325 1.00 0.00 H new ATOM 0 HA ASP A 4 8.036 10.702 -4.572 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.036 9.279 -6.370 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.836 9.173 -4.633 1.00 0.00 H new ATOM 60 N ALA A 5 8.516 7.578 -5.458 1.00 0.00 N ATOM 61 CA ALA A 5 9.030 6.301 -5.007 1.00 0.00 C ATOM 62 C ALA A 5 10.471 6.441 -4.507 1.00 0.00 C ATOM 63 O ALA A 5 10.831 5.895 -3.469 1.00 0.00 O ATOM 64 CB ALA A 5 8.968 5.316 -6.177 1.00 0.00 C ATOM 0 H ALA A 5 8.303 7.616 -6.455 1.00 0.00 H new ATOM 0 HA ALA A 5 8.426 5.936 -4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.351 4.347 -5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.935 5.207 -6.506 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.574 5.692 -7.001 1.00 0.00 H new ATOM 70 N ILE A 6 11.276 7.177 -5.252 1.00 0.00 N ATOM 71 CA ILE A 6 12.669 7.393 -4.898 1.00 0.00 C ATOM 72 C ILE A 6 12.784 8.129 -3.565 1.00 0.00 C ATOM 73 O ILE A 6 13.614 7.786 -2.724 1.00 0.00 O ATOM 74 CB ILE A 6 13.322 8.208 -6.017 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.392 7.341 -7.278 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.732 8.643 -5.618 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.721 8.223 -8.481 1.00 0.00 C ATOM 0 H ILE A 6 10.986 7.639 -6.114 1.00 0.00 H new ATOM 0 HA ILE A 6 13.175 6.434 -4.785 1.00 0.00 H new ATOM 0 HB ILE A 6 12.727 9.102 -6.203 1.00 0.00 H new ATOM 0 HG12 ILE A 6 14.152 6.569 -7.160 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.442 6.831 -7.436 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.177 9.221 -6.428 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.683 9.257 -4.719 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.343 7.762 -5.422 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.771 7.608 -9.380 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.945 8.979 -8.601 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.682 8.712 -8.322 1.00 0.00 H new ATOM 89 N LYS A 7 11.961 9.146 -3.391 1.00 0.00 N ATOM 90 CA LYS A 7 11.975 9.937 -2.177 1.00 0.00 C ATOM 91 C LYS A 7 11.771 9.059 -0.937 1.00 0.00 C ATOM 92 O LYS A 7 12.544 9.135 0.024 1.00 0.00 O ATOM 93 CB LYS A 7 10.847 10.970 -2.300 1.00 0.00 C ATOM 94 CG LYS A 7 10.907 12.000 -1.162 1.00 0.00 C ATOM 95 CD LYS A 7 10.103 11.519 0.056 1.00 0.00 C ATOM 96 CE LYS A 7 9.863 12.703 0.971 1.00 0.00 C ATOM 97 NZ LYS A 7 11.098 13.524 1.000 1.00 0.00 N ATOM 0 H LYS A 7 11.271 9.444 -4.080 1.00 0.00 H new ATOM 0 HA LYS A 7 12.941 10.427 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.922 11.481 -3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.883 10.462 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.944 12.170 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.512 12.955 -1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.154 11.088 -0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.647 10.736 0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.021 13.295 0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.609 12.362 1.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.152 14.039 1.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.928 12.905 0.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.081 14.205 0.214 1.00 0.00 H new ATOM 111 N ALA A 8 10.738 8.230 -0.972 1.00 0.00 N ATOM 112 CA ALA A 8 10.428 7.343 0.137 1.00 0.00 C ATOM 113 C ALA A 8 11.555 6.334 0.364 1.00 0.00 C ATOM 114 O ALA A 8 11.953 6.070 1.496 1.00 0.00 O ATOM 115 CB ALA A 8 9.116 6.620 -0.178 1.00 0.00 C ATOM 0 H ALA A 8 10.097 8.154 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 8 10.324 7.925 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.865 5.948 0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.319 7.352 -0.305 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.229 6.044 -1.096 1.00 0.00 H new ATOM 121 N ILE A 9 12.054 5.784 -0.728 1.00 0.00 N ATOM 122 CA ILE A 9 13.132 4.810 -0.684 1.00 0.00 C ATOM 123 C ILE A 9 14.404 5.425 -0.098 1.00 0.00 C ATOM 124 O ILE A 9 15.088 4.801 0.712 1.00 0.00 O ATOM 125 CB ILE A 9 13.376 4.309 -2.108 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.170 3.471 -2.553 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.640 3.454 -2.169 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.212 3.288 -4.067 1.00 0.00 C ATOM 0 H ILE A 9 11.725 5.999 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 9 12.853 3.978 -0.038 1.00 0.00 H new ATOM 0 HB ILE A 9 13.506 5.165 -2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.185 2.500 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.243 3.964 -2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.796 3.107 -3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.497 4.049 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.530 2.595 -1.507 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.356 2.693 -4.385 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.177 4.263 -4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.133 2.777 -4.346 1.00 0.00 H new ATOM 140 N ALA A 10 14.714 6.642 -0.526 1.00 0.00 N ATOM 141 CA ALA A 10 15.895 7.341 -0.055 1.00 0.00 C ATOM 142 C ALA A 10 15.926 7.397 1.470 1.00 0.00 C ATOM 143 O ALA A 10 16.921 7.036 2.097 1.00 0.00 O ATOM 144 CB ALA A 10 15.879 8.757 -0.639 1.00 0.00 C ATOM 0 H ALA A 10 14.158 7.165 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 10 16.788 6.808 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.759 9.301 -0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.886 8.702 -1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.980 9.277 -0.308 1.00 0.00 H new ATOM 150 N LYS A 11 14.823 7.838 2.052 1.00 0.00 N ATOM 151 CA LYS A 11 14.717 7.938 3.497 1.00 0.00 C ATOM 152 C LYS A 11 14.829 6.567 4.161 1.00 0.00 C ATOM 153 O LYS A 11 15.494 6.416 5.186 1.00 0.00 O ATOM 154 CB LYS A 11 13.395 8.593 3.832 1.00 0.00 C ATOM 155 CG LYS A 11 13.489 10.072 3.443 1.00 0.00 C ATOM 156 CD LYS A 11 12.249 10.767 3.929 1.00 0.00 C ATOM 157 CE LYS A 11 12.352 12.269 3.683 1.00 0.00 C ATOM 158 NZ LYS A 11 11.100 12.909 4.161 1.00 0.00 N ATOM 0 H LYS A 11 13.988 8.132 1.545 1.00 0.00 H new ATOM 0 HA LYS A 11 15.540 8.541 3.880 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.582 8.108 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.178 8.491 4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.376 10.525 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.583 10.175 2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.375 10.367 3.415 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.110 10.575 4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.213 12.681 4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.500 12.470 2.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.053 13.886 3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.280 12.374 3.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.088 12.915 5.201 1.00 0.00 H new ATOM 172 N ALA A 12 14.189 5.585 3.558 1.00 0.00 N ATOM 173 CA ALA A 12 14.206 4.228 4.069 1.00 0.00 C ATOM 174 C ALA A 12 15.624 3.649 4.045 1.00 0.00 C ATOM 175 O ALA A 12 16.049 2.979 4.985 1.00 0.00 O ATOM 176 CB ALA A 12 13.274 3.378 3.201 1.00 0.00 C ATOM 0 H ALA A 12 13.645 5.704 2.704 1.00 0.00 H new ATOM 0 HA ALA A 12 13.868 4.225 5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.271 2.351 3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.263 3.783 3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.623 3.394 2.169 1.00 0.00 H new ATOM 182 N ALA A 13 16.334 3.921 2.964 1.00 0.00 N ATOM 183 CA ALA A 13 17.693 3.439 2.792 1.00 0.00 C ATOM 184 C ALA A 13 18.624 4.025 3.855 1.00 0.00 C ATOM 185 O ALA A 13 19.490 3.327 4.385 1.00 0.00 O ATOM 186 CB ALA A 13 18.174 3.834 1.398 1.00 0.00 C ATOM 0 H ALA A 13 15.987 4.479 2.184 1.00 0.00 H new ATOM 0 HA ALA A 13 17.707 2.355 2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.194 3.480 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.523 3.386 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.149 4.919 1.298 1.00 0.00 H new ATOM 192 N GLY A 14 18.430 5.301 4.162 1.00 0.00 N ATOM 193 CA GLY A 14 19.248 5.973 5.158 1.00 0.00 C ATOM 194 C GLY A 14 18.588 7.268 5.612 1.00 0.00 C ATOM 195 O GLY A 14 18.328 7.455 6.802 1.00 0.00 O ATOM 0 H GLY A 14 17.714 5.889 3.735 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.399 5.316 6.015 1.00 0.00 H new ATOM 0 HA3 GLY A 14 20.233 6.187 4.743 1.00 0.00 H new