USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= -0.0318 (180deg=-0.0318) USER MOD Single : A 4 THR OG1 : rot 107:sc= 1.43 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc=-0.00932 (180deg=-0.172) USER MOD Single : A 6 SER OG : rot 180:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.050 0.535 3.237 1.00 0.00 N ATOM 2 CA GLY A 1 -8.266 0.134 4.377 1.00 0.00 C ATOM 3 C GLY A 1 -7.139 -0.798 4.033 1.00 0.00 C ATOM 4 O GLY A 1 -6.807 -1.676 4.818 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.809 1.176 3.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.858 1.023 4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.918 -0.350 5.104 1.00 0.00 H new ATOM 8 N ARG A 2 -6.533 -0.622 2.887 1.00 0.00 N ATOM 9 CA ARG A 2 -5.435 -1.498 2.491 1.00 0.00 C ATOM 10 C ARG A 2 -4.188 -0.665 2.350 1.00 0.00 C ATOM 11 O ARG A 2 -4.255 0.447 1.858 1.00 0.00 O ATOM 12 CB ARG A 2 -5.724 -2.192 1.152 1.00 0.00 C ATOM 13 CG ARG A 2 -7.092 -2.829 1.046 1.00 0.00 C ATOM 14 CD ARG A 2 -7.311 -3.923 2.064 1.00 0.00 C ATOM 15 NE ARG A 2 -8.700 -4.365 2.055 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.149 -5.540 2.499 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.302 -6.469 2.945 1.00 0.00 N ATOM 18 NH2 ARG A 2 -10.450 -5.784 2.496 1.00 0.00 N ATOM 0 H ARG A 2 -6.769 0.106 2.213 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.311 -2.268 3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.617 -1.461 0.350 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.968 -2.960 0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.855 -2.062 1.175 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.219 -3.241 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.655 -4.766 1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.046 -3.561 3.057 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.391 -3.718 1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.299 -6.285 2.949 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.658 -7.364 3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.101 -5.076 2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.802 -6.680 2.834 1.00 0.00 H new ATOM 32 N ALA A 3 -3.083 -1.179 2.797 1.00 0.00 N ATOM 33 CA ALA A 3 -1.803 -0.505 2.702 1.00 0.00 C ATOM 34 C ALA A 3 -0.722 -1.513 2.408 1.00 0.00 C ATOM 35 O ALA A 3 -0.711 -2.605 2.986 1.00 0.00 O ATOM 36 CB ALA A 3 -1.521 0.291 3.982 1.00 0.00 C ATOM 0 H ALA A 3 -3.034 -2.093 3.247 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.824 0.211 1.881 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.556 0.791 3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.304 1.036 4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.502 -0.387 4.835 1.00 0.00 H new ATOM 41 N THR A 4 0.143 -1.187 1.482 1.00 0.00 N ATOM 42 CA THR A 4 1.171 -2.099 1.078 1.00 0.00 C ATOM 43 C THR A 4 2.393 -2.027 1.983 1.00 0.00 C ATOM 44 O THR A 4 2.876 -0.929 2.336 1.00 0.00 O ATOM 45 CB THR A 4 1.597 -1.866 -0.390 1.00 0.00 C ATOM 46 OG1 THR A 4 2.113 -0.526 -0.563 1.00 0.00 O ATOM 47 CG2 THR A 4 0.420 -2.086 -1.333 1.00 0.00 C ATOM 0 H THR A 4 0.152 -0.291 0.994 1.00 0.00 H new ATOM 0 HA THR A 4 0.740 -3.096 1.165 1.00 0.00 H new ATOM 0 HB THR A 4 2.382 -2.583 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.086 -0.562 -0.673 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.741 -1.917 -2.361 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.057 -3.109 -1.230 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.381 -1.390 -1.084 1.00 0.00 H new ATOM 55 N LYS A 5 2.877 -3.187 2.372 1.00 0.00 N ATOM 56 CA LYS A 5 4.102 -3.279 3.120 1.00 0.00 C ATOM 57 C LYS A 5 5.275 -3.204 2.160 1.00 0.00 C ATOM 58 O LYS A 5 6.375 -2.815 2.534 1.00 0.00 O ATOM 59 CB LYS A 5 4.147 -4.549 3.994 1.00 0.00 C ATOM 60 CG LYS A 5 3.896 -5.859 3.252 1.00 0.00 C ATOM 61 CD LYS A 5 3.898 -7.061 4.201 1.00 0.00 C ATOM 62 CE LYS A 5 5.284 -7.363 4.760 1.00 0.00 C ATOM 63 NZ LYS A 5 6.219 -7.807 3.707 1.00 0.00 N ATOM 0 H LYS A 5 2.432 -4.084 2.178 1.00 0.00 H new ATOM 0 HA LYS A 5 4.161 -2.440 3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.123 -4.604 4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.405 -4.451 4.787 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.938 -5.806 2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.662 -5.997 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.211 -6.870 5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.524 -7.938 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.681 -6.472 5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.206 -8.135 5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.071 -8.209 4.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.760 -8.530 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.485 -6.995 3.114 1.00 0.00 H new ATOM 77 N SER A 6 5.025 -3.557 0.913 1.00 0.00 N ATOM 78 CA SER A 6 6.022 -3.442 -0.103 1.00 0.00 C ATOM 79 C SER A 6 6.038 -2.004 -0.615 1.00 0.00 C ATOM 80 O SER A 6 4.965 -1.388 -0.827 1.00 0.00 O ATOM 81 CB SER A 6 5.755 -4.449 -1.236 1.00 0.00 C ATOM 82 OG SER A 6 4.425 -4.332 -1.742 1.00 0.00 O ATOM 0 H SER A 6 4.131 -3.926 0.591 1.00 0.00 H new ATOM 0 HA SER A 6 7.004 -3.678 0.308 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.468 -4.285 -2.044 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.917 -5.462 -0.868 1.00 0.00 H new ATOM 0 HG SER A 6 4.290 -4.984 -2.461 1.00 0.00 H new ATOM 88 N ILE A 7 7.213 -1.459 -0.781 1.00 0.00 N ATOM 89 CA ILE A 7 7.349 -0.096 -1.232 1.00 0.00 C ATOM 90 C ILE A 7 7.221 -0.025 -2.748 1.00 0.00 C ATOM 91 O ILE A 7 7.506 -1.013 -3.433 1.00 0.00 O ATOM 92 CB ILE A 7 8.675 0.561 -0.761 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.902 -0.234 -1.241 1.00 0.00 C ATOM 94 CG2 ILE A 7 8.678 0.709 0.756 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.228 0.424 -0.916 1.00 0.00 C ATOM 0 H ILE A 7 8.096 -1.940 -0.610 1.00 0.00 H new ATOM 0 HA ILE A 7 6.539 0.474 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 7 8.739 1.553 -1.208 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.879 -1.225 -0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.832 -0.374 -2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.613 1.171 1.075 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.841 1.336 1.062 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.583 -0.274 1.218 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.043 -0.197 -1.287 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.274 1.404 -1.391 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.322 0.539 0.164 1.00 0.00 H new ATOM 107 N PRO A 8 6.755 1.107 -3.304 1.00 0.00 N ATOM 108 CA PRO A 8 6.337 2.298 -2.534 1.00 0.00 C ATOM 109 C PRO A 8 5.035 2.057 -1.747 1.00 0.00 C ATOM 110 O PRO A 8 4.222 1.207 -2.135 1.00 0.00 O ATOM 111 CB PRO A 8 6.115 3.357 -3.620 1.00 0.00 C ATOM 112 CG PRO A 8 5.790 2.578 -4.843 1.00 0.00 C ATOM 113 CD PRO A 8 6.606 1.321 -4.755 1.00 0.00 C ATOM 0 HA PRO A 8 7.076 2.581 -1.784 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.303 4.034 -3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.005 3.969 -3.765 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.725 2.351 -4.890 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.036 3.142 -5.743 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.103 0.482 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.573 1.435 -5.245 1.00 0.00 H new ATOM 121 N PRO A 9 4.845 2.765 -0.616 1.00 0.00 N ATOM 122 CA PRO A 9 3.641 2.635 0.204 1.00 0.00 C ATOM 123 C PRO A 9 2.392 3.112 -0.540 1.00 0.00 C ATOM 124 O PRO A 9 2.187 4.315 -0.760 1.00 0.00 O ATOM 125 CB PRO A 9 3.922 3.522 1.423 1.00 0.00 C ATOM 126 CG PRO A 9 4.969 4.480 0.970 1.00 0.00 C ATOM 127 CD PRO A 9 5.793 3.745 -0.046 1.00 0.00 C ATOM 0 HA PRO A 9 3.439 1.598 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.022 4.045 1.746 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.269 2.930 2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.519 5.372 0.535 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.585 4.809 1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.182 4.418 -0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.651 3.253 0.413 1.00 0.00 H new ATOM 135 N ARG A 10 1.610 2.174 -0.969 1.00 0.00 N ATOM 136 CA ARG A 10 0.399 2.424 -1.694 1.00 0.00 C ATOM 137 C ARG A 10 -0.748 2.064 -0.803 1.00 0.00 C ATOM 138 O ARG A 10 -0.783 0.961 -0.247 1.00 0.00 O ATOM 139 CB ARG A 10 0.383 1.562 -2.951 1.00 0.00 C ATOM 140 CG ARG A 10 1.397 1.976 -4.004 1.00 0.00 C ATOM 141 CD ARG A 10 1.860 0.777 -4.808 1.00 0.00 C ATOM 142 NE ARG A 10 2.696 -0.104 -3.979 1.00 0.00 N ATOM 143 CZ ARG A 10 2.754 -1.436 -4.039 1.00 0.00 C ATOM 144 NH1 ARG A 10 1.975 -2.110 -4.883 1.00 0.00 N ATOM 145 NH2 ARG A 10 3.588 -2.089 -3.226 1.00 0.00 N ATOM 0 H ARG A 10 1.799 1.183 -0.822 1.00 0.00 H new ATOM 0 HA ARG A 10 0.327 3.471 -1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.571 0.526 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.614 1.597 -3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.954 2.717 -4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.253 2.450 -3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.997 0.225 -5.180 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.424 1.111 -5.679 1.00 0.00 H new ATOM 0 HE ARG A 10 3.293 0.349 -3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.327 -1.608 -5.490 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.026 -3.128 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.171 -1.570 -2.569 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.642 -3.107 -3.262 1.00 0.00 H new ATOM 159 N ALA A 11 -1.655 2.979 -0.610 1.00 0.00 N ATOM 160 CA ALA A 11 -2.759 2.714 0.257 1.00 0.00 C ATOM 161 C ALA A 11 -4.054 2.891 -0.478 1.00 0.00 C ATOM 162 O ALA A 11 -4.147 3.681 -1.424 1.00 0.00 O ATOM 163 CB ALA A 11 -2.716 3.541 1.564 1.00 0.00 C ATOM 0 H ALA A 11 -1.650 3.905 -1.038 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.681 1.673 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.581 3.294 2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.803 3.308 2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.734 4.604 1.323 1.00 0.00 H new ATOM 168 N PHE A 12 -5.031 2.146 -0.062 1.00 0.00 N ATOM 169 CA PHE A 12 -6.317 2.110 -0.700 1.00 0.00 C ATOM 170 C PHE A 12 -7.382 2.496 0.307 1.00 0.00 C ATOM 171 O PHE A 12 -7.329 2.044 1.464 1.00 0.00 O ATOM 172 CB PHE A 12 -6.583 0.702 -1.249 1.00 0.00 C ATOM 173 CG PHE A 12 -5.539 0.223 -2.230 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.695 0.448 -3.578 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.398 -0.447 -1.796 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.746 0.024 -4.476 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.448 -0.874 -2.692 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.622 -0.638 -4.035 1.00 0.00 C ATOM 0 H PHE A 12 -4.958 1.531 0.749 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.339 2.816 -1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.634 0.001 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.558 0.690 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.574 0.964 -3.935 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.258 -0.633 -0.741 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.882 0.210 -5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.568 -1.393 -2.342 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.878 -0.971 -4.743 1.00 0.00 H new ATOM 188 N PRO A 13 -8.379 3.302 -0.116 1.00 0.00 N ATOM 189 CA PRO A 13 -9.426 3.866 0.769 1.00 0.00 C ATOM 190 C PRO A 13 -10.349 2.840 1.442 1.00 0.00 C ATOM 191 O PRO A 13 -11.224 3.212 2.227 1.00 0.00 O ATOM 192 CB PRO A 13 -10.239 4.763 -0.163 1.00 0.00 C ATOM 193 CG PRO A 13 -9.987 4.220 -1.521 1.00 0.00 C ATOM 194 CD PRO A 13 -8.566 3.752 -1.509 1.00 0.00 C ATOM 0 HA PRO A 13 -8.957 4.373 1.613 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.300 4.734 0.085 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.923 5.803 -0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.668 3.400 -1.748 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.142 4.983 -2.284 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.401 2.943 -2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.875 4.553 -1.771 1.00 0.00 H new ATOM 202 N ASP A 14 -10.186 1.571 1.139 1.00 0.00 N ATOM 203 CA ASP A 14 -10.993 0.558 1.797 1.00 0.00 C ATOM 204 C ASP A 14 -10.216 -0.040 2.969 1.00 0.00 C ATOM 205 O ASP A 14 -10.662 -0.991 3.619 1.00 0.00 O ATOM 206 CB ASP A 14 -11.469 -0.538 0.831 1.00 0.00 C ATOM 207 CG ASP A 14 -10.394 -1.499 0.414 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.555 -1.141 -0.434 1.00 0.00 O ATOM 209 OD2 ASP A 14 -10.396 -2.652 0.908 1.00 0.00 O ATOM 0 H ASP A 14 -9.517 1.217 0.456 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.893 1.044 2.173 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.277 -1.097 1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.885 -0.066 -0.059 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.155 2.607 3.320 1.00 0.00 N HETATM 216 C WMH A 101 -2.043 1.722 3.929 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.411 3.436 2.317 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.264 4.109 2.041 1.00 0.00 C HETATM 219 N1 WMH A 101 0.678 3.684 2.874 1.00 0.00 N HETATM 220 N2 WMH A 101 0.190 2.785 3.657 1.00 0.00 N