USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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+ 146:sc= -1.46! (180deg=-1.84!) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.275 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 36:sc= 0.611 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.165 14.658 4.515 1.00 0.00 N ATOM 2 CA GLY A 1 5.713 13.276 4.424 1.00 0.00 C ATOM 3 C GLY A 1 4.564 12.267 4.495 1.00 0.00 C ATOM 4 O GLY A 1 4.762 11.105 4.792 1.00 0.00 O ATOM 0 H2 GLY A 1 5.838 15.265 5.025 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.263 13.152 3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.418 13.098 5.236 1.00 0.00 H new ATOM 8 N ARG A 2 3.363 12.701 4.224 1.00 0.00 N ATOM 9 CA ARG A 2 2.203 11.765 4.277 1.00 0.00 C ATOM 10 C ARG A 2 1.501 11.717 2.918 1.00 0.00 C ATOM 11 O ARG A 2 1.406 12.709 2.222 1.00 0.00 O ATOM 12 CB ARG A 2 1.272 12.348 5.342 1.00 0.00 C ATOM 13 CG ARG A 2 1.950 12.267 6.711 1.00 0.00 C ATOM 14 CD ARG A 2 0.955 12.681 7.797 1.00 0.00 C ATOM 15 NE ARG A 2 -0.035 11.569 7.851 1.00 0.00 N ATOM 16 CZ ARG A 2 -1.288 11.824 8.113 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.811 11.438 9.244 1.00 0.00 N ATOM 18 NH2 ARG A 2 -2.019 12.465 7.242 1.00 0.00 N ATOM 0 H ARG A 2 3.135 13.662 3.969 1.00 0.00 H new ATOM 0 HA ARG A 2 2.505 10.745 4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.033 13.384 5.103 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.331 11.799 5.357 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.304 11.252 6.894 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.824 12.918 6.735 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.452 12.815 8.758 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.473 13.628 7.552 1.00 0.00 H new ATOM 0 HE ARG A 2 0.266 10.609 7.683 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.241 10.936 9.925 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.790 11.638 9.448 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.611 12.766 6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.998 12.664 7.446 1.00 0.00 H new ATOM 32 N CYS A 3 1.007 10.572 2.535 1.00 0.00 N ATOM 33 CA CYS A 3 0.311 10.461 1.220 1.00 0.00 C ATOM 34 C CYS A 3 -1.087 9.866 1.410 1.00 0.00 C ATOM 35 O CYS A 3 -1.362 9.203 2.391 1.00 0.00 O ATOM 36 CB CYS A 3 1.185 9.524 0.387 1.00 0.00 C ATOM 37 SG CYS A 3 2.676 10.402 -0.144 1.00 0.00 S ATOM 0 H CYS A 3 1.055 9.708 3.075 1.00 0.00 H new ATOM 0 HA CYS A 3 0.180 11.430 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.456 8.646 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.631 9.169 -0.482 1.00 0.00 H new ATOM 42 N THR A 4 -1.970 10.095 0.479 1.00 0.00 N ATOM 43 CA THR A 4 -3.350 9.542 0.608 1.00 0.00 C ATOM 44 C THR A 4 -3.616 8.523 -0.504 1.00 0.00 C ATOM 45 O THR A 4 -2.876 8.429 -1.464 1.00 0.00 O ATOM 46 CB THR A 4 -4.277 10.750 0.461 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.324 11.146 -0.902 1.00 0.00 O ATOM 48 CG2 THR A 4 -3.751 11.905 1.313 1.00 0.00 C ATOM 0 H THR A 4 -1.798 10.640 -0.366 1.00 0.00 H new ATOM 0 HA THR A 4 -3.501 9.026 1.556 1.00 0.00 H new ATOM 0 HB THR A 4 -5.279 10.482 0.796 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.034 11.810 -1.025 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.412 12.765 1.208 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.717 11.600 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.749 12.175 0.981 1.00 0.00 H new ATOM 56 N LYS A 5 -4.668 7.759 -0.382 1.00 0.00 N ATOM 57 CA LYS A 5 -4.980 6.747 -1.432 1.00 0.00 C ATOM 58 C LYS A 5 -6.344 6.107 -1.161 1.00 0.00 C ATOM 59 O LYS A 5 -6.743 6.078 -0.008 1.00 0.00 O ATOM 60 CB LYS A 5 -3.866 5.705 -1.322 1.00 0.00 C ATOM 61 CG LYS A 5 -4.018 4.935 -0.008 1.00 0.00 C ATOM 62 CD LYS A 5 -2.827 3.991 0.169 1.00 0.00 C ATOM 63 CE LYS A 5 -3.127 2.998 1.293 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.754 3.715 2.546 1.00 0.00 N ATOM 65 OXT LYS A 5 -6.964 5.657 -2.110 1.00 0.00 O ATOM 0 H LYS A 5 -5.324 7.792 0.398 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.029 7.187 -2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.911 5.017 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.892 6.193 -1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.072 5.630 0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.949 4.367 -0.012 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.632 3.456 -0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.928 4.562 0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.179 2.713 1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.549 2.081 1.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.931 3.098 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.746 3.967 2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.325 4.580 2.634 1.00 0.00 H new ATOM 79 N SER A 6 -9.684 5.252 -8.931 1.00 0.00 N ATOM 80 CA SER A 6 -10.020 6.660 -8.575 1.00 0.00 C ATOM 81 C SER A 6 -8.845 7.584 -8.907 1.00 0.00 C ATOM 82 O SER A 6 -7.835 7.156 -9.430 1.00 0.00 O ATOM 83 CB SER A 6 -10.275 6.636 -7.067 1.00 0.00 C ATOM 84 OG SER A 6 -11.081 5.513 -6.741 1.00 0.00 O ATOM 0 HA SER A 6 -10.882 7.032 -9.128 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.329 6.587 -6.528 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.771 7.556 -6.757 1.00 0.00 H new ATOM 0 HG SER A 6 -10.837 4.757 -7.315 1.00 0.00 H new ATOM 92 N ILE A 7 -8.969 8.847 -8.606 1.00 0.00 N ATOM 93 CA ILE A 7 -7.859 9.798 -8.905 1.00 0.00 C ATOM 94 C ILE A 7 -6.553 9.305 -8.267 1.00 0.00 C ATOM 95 O ILE A 7 -6.580 8.531 -7.330 1.00 0.00 O ATOM 96 CB ILE A 7 -8.294 11.124 -8.282 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.826 10.873 -6.870 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.394 11.753 -9.137 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.450 12.050 -5.967 1.00 0.00 C ATOM 0 H ILE A 7 -9.790 9.263 -8.166 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.673 9.893 -9.975 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.441 11.800 -8.234 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.909 10.751 -6.894 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.409 9.948 -6.472 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.704 12.699 -8.693 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.015 11.932 -10.143 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.248 11.078 -9.186 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.829 11.872 -4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.365 12.151 -5.934 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.888 12.966 -6.363 1.00 0.00 H new ATOM 111 N PRO A 8 -5.448 9.770 -8.795 1.00 0.00 N ATOM 112 CA PRO A 8 -4.123 9.370 -8.268 1.00 0.00 C ATOM 113 C PRO A 8 -3.974 9.802 -6.803 1.00 0.00 C ATOM 114 O PRO A 8 -4.586 10.761 -6.379 1.00 0.00 O ATOM 115 CB PRO A 8 -3.154 10.139 -9.170 1.00 0.00 C ATOM 116 CG PRO A 8 -3.970 10.959 -10.190 1.00 0.00 C ATOM 117 CD PRO A 8 -5.464 10.714 -9.940 1.00 0.00 C ATOM 0 HA PRO A 8 -3.955 8.293 -8.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.525 10.799 -8.572 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.490 9.447 -9.687 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.740 12.020 -10.092 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.705 10.668 -11.206 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.991 11.637 -9.698 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.956 10.285 -10.813 1.00 0.00 H new ATOM 125 N PRO A 9 -3.160 9.076 -6.074 1.00 0.00 N ATOM 126 CA PRO A 9 -2.931 9.391 -4.644 1.00 0.00 C ATOM 127 C PRO A 9 -2.322 10.788 -4.492 1.00 0.00 C ATOM 128 O PRO A 9 -1.613 11.264 -5.356 1.00 0.00 O ATOM 129 CB PRO A 9 -1.937 8.308 -4.217 1.00 0.00 C ATOM 130 CG PRO A 9 -1.633 7.406 -5.429 1.00 0.00 C ATOM 131 CD PRO A 9 -2.432 7.912 -6.636 1.00 0.00 C ATOM 0 HA PRO A 9 -3.842 9.399 -4.045 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.019 8.764 -3.846 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.351 7.716 -3.401 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.566 7.419 -5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.900 6.373 -5.207 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.781 8.200 -7.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.114 7.153 -7.018 1.00 0.00 H new ATOM 139 N ILE A 10 -2.594 11.449 -3.401 1.00 0.00 N ATOM 140 CA ILE A 10 -2.031 12.815 -3.195 1.00 0.00 C ATOM 141 C ILE A 10 -1.021 12.801 -2.044 1.00 0.00 C ATOM 142 O ILE A 10 -1.234 12.175 -1.026 1.00 0.00 O ATOM 143 CB ILE A 10 -3.234 13.690 -2.843 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.273 13.604 -3.964 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.778 15.141 -2.681 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.537 14.355 -3.545 1.00 0.00 C ATOM 0 H ILE A 10 -3.182 11.103 -2.643 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.504 13.183 -4.076 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.677 13.341 -1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.870 14.032 -4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.510 12.561 -4.176 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.635 15.766 -2.430 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.038 15.203 -1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.336 15.490 -3.614 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.277 14.294 -4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.943 13.907 -2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.293 15.400 -3.355 1.00 0.00 H new ATOM 158 N CYS A 11 0.076 13.490 -2.199 1.00 0.00 N ATOM 159 CA CYS A 11 1.099 13.517 -1.112 1.00 0.00 C ATOM 160 C CYS A 11 1.333 14.956 -0.642 1.00 0.00 C ATOM 161 O CYS A 11 1.147 15.899 -1.384 1.00 0.00 O ATOM 162 CB CYS A 11 2.367 12.947 -1.749 1.00 0.00 C ATOM 163 SG CYS A 11 2.188 11.158 -1.953 1.00 0.00 S ATOM 0 H CYS A 11 0.309 14.035 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 11 0.789 12.944 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.544 13.418 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.232 13.168 -1.123 1.00 0.00 H new ATOM 168 N PHE A 12 1.740 15.129 0.585 1.00 0.00 N ATOM 169 CA PHE A 12 1.986 16.506 1.102 1.00 0.00 C ATOM 170 C PHE A 12 3.420 16.624 1.634 1.00 0.00 C ATOM 171 O PHE A 12 4.061 15.629 1.902 1.00 0.00 O ATOM 172 CB PHE A 12 0.976 16.690 2.235 1.00 0.00 C ATOM 173 CG PHE A 12 -0.387 16.980 1.652 1.00 0.00 C ATOM 174 CD1 PHE A 12 -0.753 18.297 1.350 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.284 15.932 1.415 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.016 18.567 0.811 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.547 16.202 0.875 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.913 17.519 0.573 1.00 0.00 C ATOM 0 H PHE A 12 1.913 14.377 1.252 1.00 0.00 H new ATOM 0 HA PHE A 12 1.872 17.265 0.328 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.936 15.791 2.851 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.287 17.508 2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.060 19.105 1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.002 14.916 1.649 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.298 19.583 0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.239 15.394 0.691 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.888 17.727 0.156 1.00 0.00 H new ATOM 188 N PRO A 13 3.879 17.844 1.770 1.00 0.00 N ATOM 189 CA PRO A 13 5.250 18.092 2.275 1.00 0.00 C ATOM 190 C PRO A 13 5.408 17.539 3.695 1.00 0.00 C ATOM 191 O PRO A 13 6.501 17.441 4.215 1.00 0.00 O ATOM 192 CB PRO A 13 5.343 19.620 2.266 1.00 0.00 C ATOM 193 CG PRO A 13 4.008 20.195 1.750 1.00 0.00 C ATOM 194 CD PRO A 13 3.059 19.033 1.429 1.00 0.00 C ATOM 0 HA PRO A 13 6.028 17.612 1.682 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.552 19.992 3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.165 19.945 1.629 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.564 20.849 2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.177 20.801 0.860 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.146 19.080 2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.759 19.032 0.381 1.00 0.00 H new ATOM 202 N ASP A 14 4.323 17.179 4.325 1.00 0.00 N ATOM 203 CA ASP A 14 4.412 16.633 5.710 1.00 0.00 C ATOM 204 C ASP A 14 4.977 15.210 5.683 1.00 0.00 C ATOM 205 O ASP A 14 5.240 14.616 6.710 1.00 0.00 O ATOM 206 CB ASP A 14 2.973 16.629 6.227 1.00 0.00 C ATOM 207 CG ASP A 14 2.109 15.746 5.324 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.674 15.035 4.510 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.898 15.795 5.465 1.00 0.00 O ATOM 0 H ASP A 14 3.380 17.239 3.941 1.00 0.00 H new ATOM 0 HA ASP A 14 5.072 17.224 6.345 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.944 16.258 7.251 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.579 17.645 6.245 1.00 0.00 H new TER 214 ASP A 14