USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 108 hydrogens (3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 163:sc= -0.201 (180deg=-0.446) USER MOD Single : A 4 THR OG1 : rot -71:sc= 1.47 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.703 -1.870 1.285 1.00 0.00 N ATOM 2 CA GLY A 1 -8.173 -2.993 2.026 1.00 0.00 C ATOM 3 C GLY A 1 -6.884 -3.482 1.422 1.00 0.00 C ATOM 4 O GLY A 1 -6.607 -4.681 1.403 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.705 -1.735 1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.005 -2.702 3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.903 -3.802 2.037 1.00 0.00 H new ATOM 8 N ARG A 2 -6.096 -2.553 0.925 1.00 0.00 N ATOM 9 CA ARG A 2 -4.835 -2.866 0.281 1.00 0.00 C ATOM 10 C ARG A 2 -3.728 -2.041 0.884 1.00 0.00 C ATOM 11 O ARG A 2 -3.929 -0.868 1.201 1.00 0.00 O ATOM 12 CB ARG A 2 -4.914 -2.585 -1.216 1.00 0.00 C ATOM 13 CG ARG A 2 -5.754 -3.563 -2.011 1.00 0.00 C ATOM 14 CD ARG A 2 -5.959 -3.067 -3.433 1.00 0.00 C ATOM 15 NE ARG A 2 -4.698 -2.701 -4.099 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.614 -1.997 -5.232 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.715 -1.607 -5.857 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.428 -1.671 -5.723 1.00 0.00 N ATOM 0 H ARG A 2 -6.311 -1.556 0.955 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.627 -3.925 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.317 -1.583 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.903 -2.584 -1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.267 -4.538 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.720 -3.698 -1.525 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.460 -3.842 -4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.621 -2.201 -3.419 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.827 -3.006 -3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.630 -1.844 -5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.648 -1.070 -6.721 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.578 -1.957 -5.236 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.364 -1.134 -6.588 1.00 0.00 H new ATOM 32 N ALA A 3 -2.587 -2.651 1.050 1.00 0.00 N ATOM 33 CA ALA A 3 -1.402 -2.014 1.582 1.00 0.00 C ATOM 34 C ALA A 3 -0.179 -2.614 0.960 1.00 0.00 C ATOM 35 O ALA A 3 -0.068 -3.836 0.847 1.00 0.00 O ATOM 36 CB ALA A 3 -1.364 -2.116 3.113 1.00 0.00 C ATOM 0 H ALA A 3 -2.446 -3.633 0.814 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.428 -0.954 1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.463 -1.630 3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.243 -1.626 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.359 -3.165 3.408 1.00 0.00 H new ATOM 41 N THR A 4 0.717 -1.772 0.544 1.00 0.00 N ATOM 42 CA THR A 4 1.906 -2.201 -0.119 1.00 0.00 C ATOM 43 C THR A 4 3.079 -2.333 0.845 1.00 0.00 C ATOM 44 O THR A 4 3.208 -1.563 1.805 1.00 0.00 O ATOM 45 CB THR A 4 2.256 -1.229 -1.262 1.00 0.00 C ATOM 46 OG1 THR A 4 2.115 0.119 -0.794 1.00 0.00 O ATOM 47 CG2 THR A 4 1.347 -1.445 -2.459 1.00 0.00 C ATOM 0 H THR A 4 0.641 -0.761 0.657 1.00 0.00 H new ATOM 0 HA THR A 4 1.714 -3.190 -0.535 1.00 0.00 H new ATOM 0 HB THR A 4 3.284 -1.415 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.165 0.323 -0.667 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.616 -0.746 -3.251 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.461 -2.466 -2.822 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.311 -1.278 -2.164 1.00 0.00 H new ATOM 55 N LYS A 5 3.910 -3.323 0.596 1.00 0.00 N ATOM 56 CA LYS A 5 5.119 -3.544 1.369 1.00 0.00 C ATOM 57 C LYS A 5 6.319 -3.084 0.555 1.00 0.00 C ATOM 58 O LYS A 5 7.481 -3.312 0.904 1.00 0.00 O ATOM 59 CB LYS A 5 5.233 -5.015 1.796 1.00 0.00 C ATOM 60 CG LYS A 5 4.144 -5.429 2.782 1.00 0.00 C ATOM 61 CD LYS A 5 4.231 -6.895 3.175 1.00 0.00 C ATOM 62 CE LYS A 5 3.185 -7.226 4.233 1.00 0.00 C ATOM 63 NZ LYS A 5 3.169 -8.660 4.595 1.00 0.00 N ATOM 0 H LYS A 5 3.767 -4.002 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 5 5.084 -2.959 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.178 -5.651 0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.210 -5.183 2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.218 -4.812 3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.167 -5.233 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.080 -7.523 2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.227 -7.117 3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.379 -6.633 5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.200 -6.938 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.440 -8.828 5.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.957 -9.229 3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.099 -8.933 4.972 1.00 0.00 H new ATOM 77 N SER A 6 6.009 -2.429 -0.533 1.00 0.00 N ATOM 78 CA SER A 6 6.976 -1.827 -1.399 1.00 0.00 C ATOM 79 C SER A 6 7.251 -0.412 -0.885 1.00 0.00 C ATOM 80 O SER A 6 6.577 0.054 0.041 1.00 0.00 O ATOM 81 CB SER A 6 6.395 -1.784 -2.811 1.00 0.00 C ATOM 82 OG SER A 6 5.999 -3.086 -3.221 1.00 0.00 O ATOM 0 H SER A 6 5.047 -2.299 -0.846 1.00 0.00 H new ATOM 0 HA SER A 6 7.908 -2.393 -1.417 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.539 -1.110 -2.839 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.136 -1.386 -3.505 1.00 0.00 H new ATOM 0 HG SER A 6 5.627 -3.045 -4.127 1.00 0.00 H new ATOM 88 N ILE A 7 8.222 0.256 -1.443 1.00 0.00 N ATOM 89 CA ILE A 7 8.532 1.603 -1.020 1.00 0.00 C ATOM 90 C ILE A 7 8.030 2.575 -2.086 1.00 0.00 C ATOM 91 O ILE A 7 8.441 2.469 -3.247 1.00 0.00 O ATOM 92 CB ILE A 7 10.059 1.813 -0.840 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.670 0.767 0.114 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.341 3.223 -0.332 1.00 0.00 C ATOM 95 CD1 ILE A 7 10.110 0.790 1.516 1.00 0.00 C ATOM 0 H ILE A 7 8.814 -0.105 -2.191 1.00 0.00 H new ATOM 0 HA ILE A 7 8.048 1.779 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 7 10.529 1.684 -1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.514 -0.226 -0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.747 0.926 0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.416 3.358 -0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.963 3.951 -1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.846 3.370 0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.598 0.021 2.115 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.290 1.768 1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.038 0.598 1.483 1.00 0.00 H new ATOM 107 N PRO A 8 7.172 3.543 -1.740 1.00 0.00 N ATOM 108 CA PRO A 8 6.685 3.760 -0.375 1.00 0.00 C ATOM 109 C PRO A 8 5.412 2.948 -0.056 1.00 0.00 C ATOM 110 O PRO A 8 4.686 2.519 -0.973 1.00 0.00 O ATOM 111 CB PRO A 8 6.365 5.251 -0.392 1.00 0.00 C ATOM 112 CG PRO A 8 5.884 5.515 -1.777 1.00 0.00 C ATOM 113 CD PRO A 8 6.599 4.533 -2.675 1.00 0.00 C ATOM 0 HA PRO A 8 7.406 3.448 0.381 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.604 5.502 0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.246 5.848 -0.157 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.804 5.386 -1.844 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.101 6.541 -2.074 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.913 4.065 -3.380 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.375 5.022 -3.263 1.00 0.00 H new ATOM 121 N PRO A 9 5.146 2.696 1.238 1.00 0.00 N ATOM 122 CA PRO A 9 3.952 1.989 1.658 1.00 0.00 C ATOM 123 C PRO A 9 2.702 2.856 1.494 1.00 0.00 C ATOM 124 O PRO A 9 2.449 3.804 2.276 1.00 0.00 O ATOM 125 CB PRO A 9 4.204 1.659 3.131 1.00 0.00 C ATOM 126 CG PRO A 9 5.198 2.671 3.585 1.00 0.00 C ATOM 127 CD PRO A 9 6.009 3.057 2.381 1.00 0.00 C ATOM 0 HA PRO A 9 3.770 1.098 1.057 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.284 1.720 3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.589 0.646 3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.697 3.542 4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.838 2.260 4.366 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.244 4.121 2.383 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.957 2.521 2.350 1.00 0.00 H new ATOM 135 N ILE A 10 1.980 2.584 0.454 1.00 0.00 N ATOM 136 CA ILE A 10 0.759 3.270 0.142 1.00 0.00 C ATOM 137 C ILE A 10 -0.382 2.339 0.481 1.00 0.00 C ATOM 138 O ILE A 10 -0.356 1.148 0.107 1.00 0.00 O ATOM 139 CB ILE A 10 0.686 3.638 -1.368 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.899 4.486 -1.770 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.615 4.387 -1.675 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.963 4.818 -3.247 1.00 0.00 C ATOM 0 H ILE A 10 2.227 1.861 -0.221 1.00 0.00 H new ATOM 0 HA ILE A 10 0.706 4.197 0.713 1.00 0.00 H new ATOM 0 HB ILE A 10 0.699 2.716 -1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.883 5.415 -1.201 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.809 3.955 -1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.650 4.637 -2.735 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.467 3.755 -1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.656 5.303 -1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.850 5.419 -3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.012 3.895 -3.825 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.073 5.378 -3.533 1.00 0.00 H new ATOM 154 N ALA A 11 -1.342 2.833 1.209 1.00 0.00 N ATOM 155 CA ALA A 11 -2.457 2.038 1.590 1.00 0.00 C ATOM 156 C ALA A 11 -3.704 2.576 0.969 1.00 0.00 C ATOM 157 O ALA A 11 -3.838 3.790 0.758 1.00 0.00 O ATOM 158 CB ALA A 11 -2.595 1.923 3.113 1.00 0.00 C ATOM 0 H ALA A 11 -1.368 3.794 1.550 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.289 1.027 1.220 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.461 1.306 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.696 1.465 3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.726 2.916 3.542 1.00 0.00 H new ATOM 163 N PHE A 12 -4.585 1.697 0.651 1.00 0.00 N ATOM 164 CA PHE A 12 -5.824 2.025 0.013 1.00 0.00 C ATOM 165 C PHE A 12 -6.946 1.556 0.911 1.00 0.00 C ATOM 166 O PHE A 12 -6.924 0.395 1.363 1.00 0.00 O ATOM 167 CB PHE A 12 -5.931 1.338 -1.363 1.00 0.00 C ATOM 168 CG PHE A 12 -4.803 1.666 -2.310 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.847 2.806 -3.094 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.694 0.835 -2.406 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.810 3.110 -3.953 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.658 1.136 -3.264 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.714 2.274 -4.037 1.00 0.00 C ATOM 0 H PHE A 12 -4.468 0.700 0.829 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.883 3.101 -0.148 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.964 0.259 -1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.875 1.625 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.701 3.464 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.643 -0.058 -1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.856 4.002 -4.560 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.803 0.480 -3.330 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.902 2.512 -4.708 1.00 0.00 H new ATOM 183 N PRO A 13 -7.946 2.427 1.189 1.00 0.00 N ATOM 184 CA PRO A 13 -9.079 2.112 2.096 1.00 0.00 C ATOM 185 C PRO A 13 -9.901 0.899 1.630 1.00 0.00 C ATOM 186 O PRO A 13 -10.736 0.377 2.365 1.00 0.00 O ATOM 187 CB PRO A 13 -9.936 3.388 2.071 1.00 0.00 C ATOM 188 CG PRO A 13 -9.519 4.110 0.837 1.00 0.00 C ATOM 189 CD PRO A 13 -8.069 3.792 0.634 1.00 0.00 C ATOM 0 HA PRO A 13 -8.727 1.841 3.091 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.999 3.149 2.048 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.765 3.995 2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.111 3.789 -0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.670 5.184 0.945 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.792 3.825 -0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.424 4.499 1.156 1.00 0.00 H new ATOM 197 N ASP A 14 -9.634 0.457 0.409 1.00 0.00 N ATOM 198 CA ASP A 14 -10.253 -0.721 -0.179 1.00 0.00 C ATOM 199 C ASP A 14 -9.805 -1.979 0.562 1.00 0.00 C ATOM 200 O ASP A 14 -10.443 -3.033 0.465 1.00 0.00 O ATOM 201 CB ASP A 14 -9.849 -0.865 -1.650 1.00 0.00 C ATOM 202 CG ASP A 14 -10.199 0.325 -2.509 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.360 1.248 -2.624 1.00 0.00 O ATOM 204 OD2 ASP A 14 -11.286 0.330 -3.135 1.00 0.00 O ATOM 0 H ASP A 14 -8.968 0.917 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.334 -0.602 -0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.774 -1.034 -1.704 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.332 -1.751 -2.062 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -1.146 0.112 4.037 1.00 0.00 N HETATM 211 C WMH A 101 -2.022 -0.942 3.813 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.365 1.379 3.776 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.248 2.071 4.117 1.00 0.00 C HETATM 214 N1 WMH A 101 0.642 1.207 4.586 1.00 0.00 N HETATM 215 N2 WMH A 101 0.145 0.016 4.559 1.00 0.00 N