USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 161:sc= -0.502 (180deg=-0.73) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.39 USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.1) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.519 -1.701 1.720 1.00 0.00 N ATOM 2 CA GLY A 1 -7.936 -2.659 2.616 1.00 0.00 C ATOM 3 C GLY A 1 -6.742 -3.294 1.981 1.00 0.00 C ATOM 4 O GLY A 1 -6.441 -4.471 2.212 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.498 -1.504 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.646 -2.170 3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.670 -3.422 2.873 1.00 0.00 H new ATOM 8 N ARG A 2 -6.062 -2.518 1.171 1.00 0.00 N ATOM 9 CA ARG A 2 -4.920 -2.982 0.425 1.00 0.00 C ATOM 10 C ARG A 2 -3.722 -2.129 0.777 1.00 0.00 C ATOM 11 O ARG A 2 -3.828 -0.906 0.820 1.00 0.00 O ATOM 12 CB ARG A 2 -5.197 -2.891 -1.076 1.00 0.00 C ATOM 13 CG ARG A 2 -6.401 -3.692 -1.550 1.00 0.00 C ATOM 14 CD ARG A 2 -6.674 -3.465 -3.032 1.00 0.00 C ATOM 15 NE ARG A 2 -5.552 -3.884 -3.879 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.598 -4.018 -5.210 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.698 -3.691 -5.879 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.536 -4.473 -5.867 1.00 0.00 N ATOM 0 H ARG A 2 -6.290 -1.537 1.011 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.720 -4.023 0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.347 -1.844 -1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.314 -3.234 -1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.228 -4.753 -1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.279 -3.409 -0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.569 -4.015 -3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.880 -2.408 -3.203 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.666 -4.090 -3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.513 -3.336 -5.378 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.728 -3.795 -6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.688 -4.719 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.569 -4.576 -6.881 1.00 0.00 H new ATOM 32 N ALA A 3 -2.620 -2.756 1.044 1.00 0.00 N ATOM 33 CA ALA A 3 -1.398 -2.084 1.431 1.00 0.00 C ATOM 34 C ALA A 3 -0.209 -2.702 0.743 1.00 0.00 C ATOM 35 O ALA A 3 -0.110 -3.924 0.652 1.00 0.00 O ATOM 36 CB ALA A 3 -1.252 -2.116 2.958 1.00 0.00 C ATOM 0 H ALA A 3 -2.532 -3.771 1.001 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.445 -1.042 1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.331 -1.609 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.103 -1.611 3.415 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.219 -3.151 3.299 1.00 0.00 H new ATOM 41 N THR A 4 0.665 -1.878 0.226 1.00 0.00 N ATOM 42 CA THR A 4 1.820 -2.361 -0.464 1.00 0.00 C ATOM 43 C THR A 4 2.976 -2.580 0.511 1.00 0.00 C ATOM 44 O THR A 4 3.050 -1.933 1.580 1.00 0.00 O ATOM 45 CB THR A 4 2.245 -1.384 -1.596 1.00 0.00 C ATOM 46 OG1 THR A 4 2.541 -0.080 -1.056 1.00 0.00 O ATOM 47 CG2 THR A 4 1.135 -1.249 -2.629 1.00 0.00 C ATOM 0 H THR A 4 0.592 -0.862 0.274 1.00 0.00 H new ATOM 0 HA THR A 4 1.562 -3.317 -0.920 1.00 0.00 H new ATOM 0 HB THR A 4 3.137 -1.792 -2.071 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.958 0.474 -1.748 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.450 -0.561 -3.414 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.923 -2.225 -3.065 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.236 -0.864 -2.148 1.00 0.00 H new ATOM 55 N LYS A 5 3.840 -3.511 0.187 1.00 0.00 N ATOM 56 CA LYS A 5 5.013 -3.774 0.988 1.00 0.00 C ATOM 57 C LYS A 5 6.205 -3.047 0.398 1.00 0.00 C ATOM 58 O LYS A 5 7.291 -3.058 0.954 1.00 0.00 O ATOM 59 CB LYS A 5 5.297 -5.271 1.081 1.00 0.00 C ATOM 60 CG LYS A 5 4.197 -6.070 1.767 1.00 0.00 C ATOM 61 CD LYS A 5 4.551 -7.550 1.881 1.00 0.00 C ATOM 62 CE LYS A 5 5.788 -7.790 2.751 1.00 0.00 C ATOM 63 NZ LYS A 5 5.596 -7.326 4.143 1.00 0.00 N ATOM 0 H LYS A 5 3.751 -4.107 -0.636 1.00 0.00 H new ATOM 0 HA LYS A 5 4.829 -3.409 1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.445 -5.665 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.231 -5.420 1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.020 -5.662 2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.268 -5.962 1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.704 -8.092 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.727 -7.956 0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.026 -8.854 2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.643 -7.274 2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.394 -7.644 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.547 -6.287 4.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.711 -7.720 4.521 1.00 0.00 H new ATOM 77 N SER A 6 5.978 -2.430 -0.731 1.00 0.00 N ATOM 78 CA SER A 6 6.981 -1.659 -1.418 1.00 0.00 C ATOM 79 C SER A 6 7.087 -0.280 -0.767 1.00 0.00 C ATOM 80 O SER A 6 6.142 0.174 -0.137 1.00 0.00 O ATOM 81 CB SER A 6 6.555 -1.502 -2.868 1.00 0.00 C ATOM 82 OG SER A 6 6.226 -2.758 -3.433 1.00 0.00 O ATOM 0 H SER A 6 5.076 -2.449 -1.207 1.00 0.00 H new ATOM 0 HA SER A 6 7.948 -2.159 -1.363 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.696 -0.834 -2.929 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.359 -1.040 -3.440 1.00 0.00 H new ATOM 0 HG SER A 6 5.953 -2.635 -4.366 1.00 0.00 H new ATOM 88 N ILE A 7 8.223 0.363 -0.908 1.00 0.00 N ATOM 89 CA ILE A 7 8.421 1.698 -0.372 1.00 0.00 C ATOM 90 C ILE A 7 8.194 2.716 -1.500 1.00 0.00 C ATOM 91 O ILE A 7 8.738 2.542 -2.603 1.00 0.00 O ATOM 92 CB ILE A 7 9.866 1.868 0.210 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.121 0.883 1.370 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.129 3.306 0.665 1.00 0.00 C ATOM 95 CD1 ILE A 7 9.204 1.061 2.569 1.00 0.00 C ATOM 0 H ILE A 7 9.035 -0.018 -1.394 1.00 0.00 H new ATOM 0 HA ILE A 7 7.713 1.862 0.440 1.00 0.00 H new ATOM 0 HB ILE A 7 10.562 1.639 -0.597 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.012 -0.135 0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.154 0.992 1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.141 3.383 1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.020 3.982 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.413 3.579 1.441 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.457 0.326 3.333 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.328 2.065 2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.168 0.920 2.259 1.00 0.00 H new ATOM 107 N PRO A 8 7.378 3.762 -1.281 1.00 0.00 N ATOM 108 CA PRO A 8 6.657 3.986 -0.025 1.00 0.00 C ATOM 109 C PRO A 8 5.351 3.180 0.027 1.00 0.00 C ATOM 110 O PRO A 8 4.668 3.034 -1.000 1.00 0.00 O ATOM 111 CB PRO A 8 6.352 5.484 -0.072 1.00 0.00 C ATOM 112 CG PRO A 8 6.225 5.804 -1.523 1.00 0.00 C ATOM 113 CD PRO A 8 7.104 4.828 -2.266 1.00 0.00 C ATOM 0 HA PRO A 8 7.229 3.677 0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.433 5.717 0.466 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.149 6.064 0.392 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.189 5.715 -1.849 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.535 6.830 -1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.602 4.434 -3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.025 5.301 -2.607 1.00 0.00 H new ATOM 121 N PRO A 9 4.993 2.622 1.197 1.00 0.00 N ATOM 122 CA PRO A 9 3.782 1.833 1.336 1.00 0.00 C ATOM 123 C PRO A 9 2.548 2.687 1.124 1.00 0.00 C ATOM 124 O PRO A 9 2.313 3.670 1.853 1.00 0.00 O ATOM 125 CB PRO A 9 3.819 1.303 2.768 1.00 0.00 C ATOM 126 CG PRO A 9 5.189 1.574 3.269 1.00 0.00 C ATOM 127 CD PRO A 9 5.728 2.718 2.463 1.00 0.00 C ATOM 0 HA PRO A 9 3.736 1.033 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.072 1.799 3.387 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.598 0.236 2.795 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.170 1.824 4.330 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.821 0.693 3.160 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.554 3.674 2.957 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.804 2.630 2.310 1.00 0.00 H new ATOM 135 N ILE A 10 1.798 2.346 0.125 1.00 0.00 N ATOM 136 CA ILE A 10 0.607 3.053 -0.200 1.00 0.00 C ATOM 137 C ILE A 10 -0.533 2.227 0.306 1.00 0.00 C ATOM 138 O ILE A 10 -0.598 1.015 0.031 1.00 0.00 O ATOM 139 CB ILE A 10 0.456 3.257 -1.729 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.732 3.879 -2.306 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.745 4.161 -2.017 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.720 4.046 -3.810 1.00 0.00 C ATOM 0 H ILE A 10 2.000 1.560 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 10 0.631 4.044 0.253 1.00 0.00 H new ATOM 0 HB ILE A 10 0.293 2.288 -2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.887 4.855 -1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.583 3.257 -2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.846 4.300 -3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.651 3.699 -1.625 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.595 5.129 -1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.660 4.493 -4.134 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.599 3.072 -4.283 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.892 4.694 -4.098 1.00 0.00 H new ATOM 154 N ALA A 11 -1.386 2.822 1.083 1.00 0.00 N ATOM 155 CA ALA A 11 -2.470 2.093 1.627 1.00 0.00 C ATOM 156 C ALA A 11 -3.771 2.604 1.122 1.00 0.00 C ATOM 157 O ALA A 11 -4.134 3.775 1.314 1.00 0.00 O ATOM 158 CB ALA A 11 -2.426 1.991 3.149 1.00 0.00 C ATOM 0 H ALA A 11 -1.346 3.806 1.349 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.366 1.067 1.273 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.285 1.420 3.500 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.508 1.489 3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.454 2.991 3.582 1.00 0.00 H new ATOM 163 N PHE A 12 -4.473 1.719 0.518 1.00 0.00 N ATOM 164 CA PHE A 12 -5.698 1.994 -0.167 1.00 0.00 C ATOM 165 C PHE A 12 -6.851 1.629 0.739 1.00 0.00 C ATOM 166 O PHE A 12 -6.841 0.530 1.316 1.00 0.00 O ATOM 167 CB PHE A 12 -5.772 1.163 -1.460 1.00 0.00 C ATOM 168 CG PHE A 12 -4.557 1.299 -2.348 1.00 0.00 C ATOM 169 CD1 PHE A 12 -3.546 0.350 -2.313 1.00 0.00 C ATOM 170 CD2 PHE A 12 -4.421 2.375 -3.204 1.00 0.00 C ATOM 171 CE1 PHE A 12 -2.431 0.472 -3.111 1.00 0.00 C ATOM 172 CE2 PHE A 12 -3.307 2.502 -4.008 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.308 1.548 -3.960 1.00 0.00 C ATOM 0 H PHE A 12 -4.204 0.736 0.481 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.747 3.052 -0.426 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.902 0.113 -1.198 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.656 1.463 -2.023 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.635 -0.498 -1.650 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.196 3.126 -3.244 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.653 -0.276 -3.071 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.216 3.347 -4.675 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.434 1.647 -4.587 1.00 0.00 H new ATOM 183 N PRO A 13 -7.847 2.543 0.898 1.00 0.00 N ATOM 184 CA PRO A 13 -9.048 2.346 1.767 1.00 0.00 C ATOM 185 C PRO A 13 -9.743 0.992 1.566 1.00 0.00 C ATOM 186 O PRO A 13 -10.425 0.493 2.461 1.00 0.00 O ATOM 187 CB PRO A 13 -9.975 3.467 1.319 1.00 0.00 C ATOM 188 CG PRO A 13 -9.055 4.549 0.893 1.00 0.00 C ATOM 189 CD PRO A 13 -7.883 3.872 0.245 1.00 0.00 C ATOM 0 HA PRO A 13 -8.777 2.360 2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.620 3.147 0.501 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.626 3.794 2.130 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.548 5.226 0.195 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.736 5.147 1.747 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.015 3.786 -0.834 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.958 4.425 0.410 1.00 0.00 H new ATOM 197 N ASP A 14 -9.530 0.400 0.395 1.00 0.00 N ATOM 198 CA ASP A 14 -10.066 -0.920 0.020 1.00 0.00 C ATOM 199 C ASP A 14 -9.541 -2.018 0.947 1.00 0.00 C ATOM 200 O ASP A 14 -10.040 -3.139 0.935 1.00 0.00 O ATOM 201 CB ASP A 14 -9.644 -1.275 -1.412 1.00 0.00 C ATOM 202 CG ASP A 14 -10.090 -0.272 -2.439 1.00 0.00 C ATOM 203 OD1 ASP A 14 -11.117 -0.495 -3.108 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.414 0.762 -2.605 1.00 0.00 O ATOM 0 H ASP A 14 -8.969 0.828 -0.341 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.151 -0.861 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.558 -1.363 -1.450 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.052 -2.252 -1.670 1.00 0.00 H new