USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 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 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 Set 1.1: A 4 THR OG1 : rot 109:sc= 1.93 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.931 USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.000166 (180deg=-0.000166) USER MOD Single : A 5 LYS NZ :NH3+ -173:sc=-0.00605 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.071 0.989 8.095 1.00 0.00 N ATOM 2 CA GLY A 1 10.848 2.197 8.346 1.00 0.00 C ATOM 3 C GLY A 1 11.815 2.538 7.220 1.00 0.00 C ATOM 4 O GLY A 1 12.054 3.713 6.941 1.00 0.00 O ATOM 0 H2 GLY A 1 9.434 0.813 8.898 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.166 3.034 8.496 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.409 2.073 9.272 1.00 0.00 H new ATOM 8 N ARG A 2 12.380 1.505 6.586 1.00 0.00 N ATOM 9 CA ARG A 2 13.342 1.675 5.490 1.00 0.00 C ATOM 10 C ARG A 2 12.863 2.701 4.463 1.00 0.00 C ATOM 11 O ARG A 2 11.808 2.539 3.863 1.00 0.00 O ATOM 12 CB ARG A 2 13.563 0.329 4.801 1.00 0.00 C ATOM 13 CG ARG A 2 14.614 0.343 3.704 1.00 0.00 C ATOM 14 CD ARG A 2 16.012 0.529 4.271 1.00 0.00 C ATOM 15 NE ARG A 2 16.973 -0.399 3.671 1.00 0.00 N ATOM 16 CZ ARG A 2 16.923 -1.729 3.818 1.00 0.00 C ATOM 17 NH1 ARG A 2 15.988 -2.294 4.581 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.821 -2.497 3.209 1.00 0.00 N ATOM 0 H ARG A 2 12.185 0.531 6.816 1.00 0.00 H new ATOM 0 HA ARG A 2 14.275 2.044 5.916 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.852 -0.406 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.617 -0.006 4.375 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.569 -0.591 3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.396 1.147 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.340 1.554 4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.989 0.380 5.350 1.00 0.00 H new ATOM 0 HE ARG A 2 17.727 -0.008 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.301 -1.712 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.959 -3.308 4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.547 -2.073 2.631 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.785 -3.510 3.320 1.00 0.00 H new ATOM 32 N CYS A 3 13.658 3.746 4.258 1.00 0.00 N ATOM 33 CA CYS A 3 13.320 4.795 3.291 1.00 0.00 C ATOM 34 C CYS A 3 14.345 4.837 2.153 1.00 0.00 C ATOM 35 O CYS A 3 15.548 4.719 2.391 1.00 0.00 O ATOM 36 CB CYS A 3 13.263 6.167 3.973 1.00 0.00 C ATOM 37 SG CYS A 3 12.056 6.293 5.334 1.00 0.00 S ATOM 0 H CYS A 3 14.541 3.893 4.746 1.00 0.00 H new ATOM 0 HA CYS A 3 12.339 4.560 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.253 6.406 4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.024 6.921 3.223 1.00 0.00 H new ATOM 42 N THR A 4 13.865 5.016 0.920 1.00 0.00 N ATOM 43 CA THR A 4 14.748 5.089 -0.248 1.00 0.00 C ATOM 44 C THR A 4 15.418 6.460 -0.325 1.00 0.00 C ATOM 45 O THR A 4 14.871 7.450 0.167 1.00 0.00 O ATOM 46 CB THR A 4 13.988 4.824 -1.567 1.00 0.00 C ATOM 47 OG1 THR A 4 13.007 5.843 -1.783 1.00 0.00 O ATOM 48 CG2 THR A 4 13.309 3.460 -1.545 1.00 0.00 C ATOM 0 H THR A 4 12.873 5.113 0.704 1.00 0.00 H new ATOM 0 HA THR A 4 15.502 4.312 -0.125 1.00 0.00 H new ATOM 0 HB THR A 4 14.713 4.837 -2.381 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.292 6.419 -2.523 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.782 3.301 -2.486 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.061 2.682 -1.414 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.598 3.421 -0.720 1.00 0.00 H new ATOM 56 N LYS A 5 16.598 6.525 -0.949 1.00 0.00 N ATOM 57 CA LYS A 5 17.321 7.793 -1.083 1.00 0.00 C ATOM 58 C LYS A 5 16.814 8.597 -2.290 1.00 0.00 C ATOM 59 O LYS A 5 17.583 9.289 -2.961 1.00 0.00 O ATOM 60 CB LYS A 5 18.833 7.542 -1.190 1.00 0.00 C ATOM 61 CG LYS A 5 19.673 8.814 -1.141 1.00 0.00 C ATOM 62 CD LYS A 5 21.163 8.516 -1.027 1.00 0.00 C ATOM 63 CE LYS A 5 21.485 7.658 0.191 1.00 0.00 C ATOM 64 NZ LYS A 5 20.954 8.242 1.460 1.00 0.00 N ATOM 0 H LYS A 5 17.069 5.722 -1.366 1.00 0.00 H new ATOM 0 HA LYS A 5 17.132 8.385 -0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.141 6.883 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.040 7.017 -2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 5 19.490 9.403 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.360 9.422 -0.292 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.500 8.005 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 5 21.716 9.453 -0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.066 6.662 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 5 22.566 7.541 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.299 7.687 2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.278 9.226 1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.914 8.220 1.444 1.00 0.00 H new ATOM 78 N SER A 6 15.508 8.517 -2.548 1.00 0.00 N ATOM 79 CA SER A 6 14.889 9.245 -3.651 1.00 0.00 C ATOM 80 C SER A 6 14.132 10.465 -3.124 1.00 0.00 C ATOM 81 O SER A 6 14.161 10.752 -1.926 1.00 0.00 O ATOM 82 CB SER A 6 13.942 8.325 -4.430 1.00 0.00 C ATOM 83 OG SER A 6 12.900 7.837 -3.600 1.00 0.00 O ATOM 0 H SER A 6 14.857 7.951 -2.003 1.00 0.00 H new ATOM 0 HA SER A 6 15.673 9.588 -4.326 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.515 8.869 -5.272 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.504 7.487 -4.843 1.00 0.00 H new ATOM 0 HG SER A 6 12.311 7.254 -4.123 1.00 0.00 H new ATOM 89 N ILE A 7 13.452 11.176 -4.022 1.00 0.00 N ATOM 90 CA ILE A 7 12.683 12.360 -3.642 1.00 0.00 C ATOM 91 C ILE A 7 11.348 12.404 -4.388 1.00 0.00 C ATOM 92 O ILE A 7 11.317 12.556 -5.610 1.00 0.00 O ATOM 93 CB ILE A 7 13.469 13.662 -3.935 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.767 13.707 -3.118 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.612 14.889 -3.643 1.00 0.00 C ATOM 96 CD1 ILE A 7 14.548 13.777 -1.621 1.00 0.00 C ATOM 0 H ILE A 7 13.418 10.953 -5.017 1.00 0.00 H new ATOM 0 HA ILE A 7 12.499 12.292 -2.570 1.00 0.00 H new ATOM 0 HB ILE A 7 13.728 13.670 -4.994 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.360 12.822 -3.348 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.352 14.572 -3.431 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.185 15.792 -3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.721 14.868 -4.270 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.317 14.885 -2.594 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.512 13.806 -1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.983 14.677 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 7 13.991 12.899 -1.293 1.00 0.00 H new ATOM 108 N PRO A 8 10.221 12.281 -3.656 1.00 0.00 N ATOM 109 CA PRO A 8 10.224 12.098 -2.197 1.00 0.00 C ATOM 110 C PRO A 8 10.680 10.693 -1.790 1.00 0.00 C ATOM 111 O PRO A 8 10.377 9.715 -2.476 1.00 0.00 O ATOM 112 CB PRO A 8 8.761 12.319 -1.813 1.00 0.00 C ATOM 113 CG PRO A 8 7.992 11.923 -3.025 1.00 0.00 C ATOM 114 CD PRO A 8 8.850 12.300 -4.203 1.00 0.00 C ATOM 0 HA PRO A 8 10.917 12.777 -1.699 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.481 11.714 -0.951 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.574 13.359 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.782 10.853 -3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.031 12.436 -3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.736 11.592 -5.024 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.587 13.284 -4.592 1.00 0.00 H new ATOM 122 N PRO A 9 11.421 10.576 -0.669 1.00 0.00 N ATOM 123 CA PRO A 9 11.919 9.280 -0.178 1.00 0.00 C ATOM 124 C PRO A 9 10.795 8.266 0.043 1.00 0.00 C ATOM 125 O PRO A 9 9.830 8.543 0.759 1.00 0.00 O ATOM 126 CB PRO A 9 12.585 9.632 1.158 1.00 0.00 C ATOM 127 CG PRO A 9 12.905 11.085 1.062 1.00 0.00 C ATOM 128 CD PRO A 9 11.832 11.692 0.203 1.00 0.00 C ATOM 0 HA PRO A 9 12.591 8.810 -0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.918 9.430 1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.486 9.040 1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.921 11.547 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.890 11.239 0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.000 12.062 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.209 12.536 -0.375 1.00 0.00 H new ATOM 136 N ILE A 10 10.931 7.086 -0.568 1.00 0.00 N ATOM 137 CA ILE A 10 9.931 6.028 -0.431 1.00 0.00 C ATOM 138 C ILE A 10 10.193 5.210 0.829 1.00 0.00 C ATOM 139 O ILE A 10 11.089 4.363 0.856 1.00 0.00 O ATOM 140 CB ILE A 10 9.927 5.080 -1.650 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.709 5.872 -2.944 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.858 4.004 -1.483 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.681 5.008 -4.188 1.00 0.00 C ATOM 0 H ILE A 10 11.724 6.841 -1.161 1.00 0.00 H new ATOM 0 HA ILE A 10 8.958 6.515 -0.366 1.00 0.00 H new ATOM 0 HB ILE A 10 10.898 4.588 -1.713 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.769 6.419 -2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.502 6.613 -3.044 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.868 3.344 -2.350 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.063 3.424 -0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.879 4.475 -1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.523 5.637 -5.064 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.630 4.481 -4.286 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.870 4.284 -4.110 1.00 0.00 H new ATOM 155 N CYS A 11 9.415 5.474 1.872 1.00 0.00 N ATOM 156 CA CYS A 11 9.577 4.767 3.137 1.00 0.00 C ATOM 157 C CYS A 11 8.711 3.513 3.212 1.00 0.00 C ATOM 158 O CYS A 11 7.542 3.512 2.821 1.00 0.00 O ATOM 159 CB CYS A 11 9.275 5.687 4.314 1.00 0.00 C ATOM 160 SG CYS A 11 10.412 7.103 4.460 1.00 0.00 S ATOM 0 H CYS A 11 8.669 6.169 1.867 1.00 0.00 H new ATOM 0 HA CYS A 11 10.619 4.450 3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.256 6.061 4.217 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.315 5.106 5.235 1.00 0.00 H new ATOM 165 N PHE A 12 9.319 2.452 3.729 1.00 0.00 N ATOM 166 CA PHE A 12 8.671 1.158 3.895 1.00 0.00 C ATOM 167 C PHE A 12 7.884 1.125 5.202 1.00 0.00 C ATOM 168 O PHE A 12 8.125 1.936 6.099 1.00 0.00 O ATOM 169 CB PHE A 12 9.728 0.041 3.902 1.00 0.00 C ATOM 170 CG PHE A 12 10.518 -0.103 2.621 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.487 0.876 1.634 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.308 -1.224 2.415 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.224 0.736 0.474 1.00 0.00 C ATOM 174 CE2 PHE A 12 12.045 -1.368 1.255 1.00 0.00 C ATOM 175 CZ PHE A 12 12.003 -0.388 0.284 1.00 0.00 C ATOM 0 H PHE A 12 10.288 2.467 4.048 1.00 0.00 H new ATOM 0 HA PHE A 12 7.984 1.002 3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.424 0.226 4.721 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.232 -0.906 4.113 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.879 1.757 1.776 1.00 0.00 H new ATOM 0 HD2 PHE A 12 11.348 -1.994 3.171 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.191 1.505 -0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.654 -2.248 1.108 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.579 -0.500 -0.623 1.00 0.00 H new ATOM 185 N PRO A 13 6.942 0.177 5.337 1.00 0.00 N ATOM 186 CA PRO A 13 6.133 0.037 6.553 1.00 0.00 C ATOM 187 C PRO A 13 6.993 -0.194 7.795 1.00 0.00 C ATOM 188 O PRO A 13 6.640 0.239 8.892 1.00 0.00 O ATOM 189 CB PRO A 13 5.253 -1.185 6.264 1.00 0.00 C ATOM 190 CG PRO A 13 5.247 -1.306 4.778 1.00 0.00 C ATOM 191 CD PRO A 13 6.599 -0.840 4.330 1.00 0.00 C ATOM 0 HA PRO A 13 5.561 0.939 6.769 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.656 -2.083 6.733 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.244 -1.048 6.654 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.065 -2.335 4.469 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.457 -0.697 4.338 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.323 -1.655 4.314 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.570 -0.420 3.324 1.00 0.00 H new ATOM 199 N ASP A 14 8.128 -0.869 7.608 1.00 0.00 N ATOM 200 CA ASP A 14 9.048 -1.154 8.706 1.00 0.00 C ATOM 201 C ASP A 14 9.885 0.081 9.063 1.00 0.00 C ATOM 202 O ASP A 14 10.349 0.209 10.197 1.00 0.00 O ATOM 203 CB ASP A 14 9.957 -2.340 8.345 1.00 0.00 C ATOM 204 CG ASP A 14 10.789 -2.097 7.094 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.760 -1.315 7.165 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.459 -2.681 6.040 1.00 0.00 O ATOM 0 H ASP A 14 8.431 -1.229 6.703 1.00 0.00 H new ATOM 0 HA ASP A 14 8.458 -1.420 9.583 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.623 -2.547 9.182 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.343 -3.229 8.199 1.00 0.00 H new