USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG3 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.457 6.123 2.820 1.00 0.00 N1+ ATOM 2 CA GLY A 1 0.686 5.416 3.881 1.00 0.00 C ATOM 3 C GLY A 1 0.808 3.910 3.683 1.00 0.00 C ATOM 4 O GLY A 1 1.901 3.387 3.481 1.00 0.00 O ATOM 0 H1 GLY A 1 1.373 7.151 2.956 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.458 5.847 2.876 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.079 5.866 1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.062 5.695 4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.362 5.714 3.843 1.00 0.00 H new ATOM 10 N CYS A 2 -0.321 3.216 3.741 1.00 0.00 N ATOM 11 CA CYS A 2 -0.325 1.767 3.564 1.00 0.00 C ATOM 12 C CYS A 2 0.204 1.390 2.207 1.00 0.00 C ATOM 13 O CYS A 2 1.085 0.540 2.076 1.00 0.00 O ATOM 14 CB CYS A 2 -1.748 1.230 3.723 1.00 0.00 C ATOM 15 SG CYS A 2 -1.752 -0.557 3.445 1.00 0.00 S ATOM 0 H CYS A 2 -1.239 3.627 3.908 1.00 0.00 H new ATOM 0 HA CYS A 2 0.322 1.328 4.324 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.123 1.454 4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.415 1.721 3.014 1.00 0.00 H new HETATM 20 N ABA A 3 -0.335 2.036 1.179 1.00 0.00 N HETATM 21 CA ABA A 3 0.085 1.763 -0.193 1.00 0.00 C HETATM 22 C ABA A 3 1.595 1.557 -0.276 1.00 0.00 C HETATM 23 O ABA A 3 2.087 0.839 -1.147 1.00 0.00 O HETATM 24 CB ABA A 3 -0.309 2.923 -1.101 1.00 0.00 C HETATM 25 CG ABA A 3 -1.751 3.192 -0.999 1.00 0.00 C HETATM 0 HN2 ABA A 3 -1.320 2.195 1.389 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -2.001 3.448 0.030 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -2.309 2.304 -1.298 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.049 2.689 -2.133 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.253 3.815 -0.825 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.413 0.850 -0.518 1.00 0.00 H new ATOM 31 N SER A 4 2.325 2.191 0.636 1.00 0.00 N ATOM 32 CA SER A 4 3.778 2.071 0.655 1.00 0.00 C ATOM 33 C SER A 4 4.201 0.627 0.888 1.00 0.00 C ATOM 34 O SER A 4 5.104 0.121 0.222 1.00 0.00 O ATOM 35 CB SER A 4 4.361 2.953 1.760 1.00 0.00 C ATOM 36 OG SER A 4 5.778 2.841 1.753 1.00 0.00 O ATOM 0 H SER A 4 1.938 2.789 1.366 1.00 0.00 H new ATOM 0 HA SER A 4 4.157 2.396 -0.314 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.066 3.991 1.606 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.966 2.650 2.729 1.00 0.00 H new ATOM 0 HG SER A 4 6.154 3.407 2.459 1.00 0.00 H new ATOM 42 N ASP A 5 3.542 -0.029 1.836 1.00 0.00 N ATOM 43 CA ASP A 5 3.863 -1.412 2.152 1.00 0.00 C ATOM 44 C ASP A 5 3.464 -2.358 1.001 1.00 0.00 C ATOM 45 O ASP A 5 2.431 -2.161 0.362 1.00 0.00 O ATOM 46 CB ASP A 5 3.144 -1.835 3.434 1.00 0.00 C ATOM 47 CG ASP A 5 3.677 -1.036 4.619 1.00 0.00 C ATOM 48 OD1 ASP A 5 4.691 -0.378 4.455 1.00 0.00 O ATOM 49 OD2 ASP A 5 3.064 -1.095 5.672 1.00 0.00 O ATOM 0 H ASP A 5 2.788 0.372 2.394 1.00 0.00 H new ATOM 0 HA ASP A 5 4.941 -1.481 2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.071 -1.674 3.329 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.291 -2.901 3.608 1.00 0.00 H new ATOM 54 N PRO A 6 4.264 -3.380 0.731 1.00 0.00 N ATOM 55 CA PRO A 6 3.991 -4.371 -0.353 1.00 0.00 C ATOM 56 C PRO A 6 2.798 -5.267 -0.026 1.00 0.00 C ATOM 57 O PRO A 6 2.136 -5.788 -0.924 1.00 0.00 O ATOM 58 CB PRO A 6 5.286 -5.189 -0.443 1.00 0.00 C ATOM 59 CG PRO A 6 5.938 -5.050 0.893 1.00 0.00 C ATOM 60 CD PRO A 6 5.519 -3.694 1.439 1.00 0.00 C ATOM 0 HA PRO A 6 3.729 -3.884 -1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.075 -6.234 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.933 -4.814 -1.236 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.625 -5.851 1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.022 -5.114 0.804 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.367 -3.731 2.518 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.281 -2.938 1.250 1.00 0.00 H new ATOM 68 N ARG A 7 2.533 -5.442 1.265 1.00 0.00 N ATOM 69 CA ARG A 7 1.421 -6.279 1.701 1.00 0.00 C ATOM 70 C ARG A 7 0.145 -5.453 1.865 1.00 0.00 C ATOM 71 O ARG A 7 -0.868 -5.949 2.356 1.00 0.00 O ATOM 72 CB ARG A 7 1.768 -6.951 3.027 1.00 0.00 C ATOM 73 CG ARG A 7 2.906 -7.945 2.808 1.00 0.00 C ATOM 74 CD ARG A 7 3.295 -8.571 4.145 1.00 0.00 C ATOM 75 NE ARG A 7 4.422 -9.474 3.965 1.00 0.00 N ATOM 76 CZ ARG A 7 4.239 -10.736 3.591 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.033 -11.185 3.376 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.266 -11.526 3.439 1.00 0.00 N ATOM 0 H ARG A 7 3.069 -5.019 2.023 1.00 0.00 H new ATOM 0 HA ARG A 7 1.246 -7.038 0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.061 -6.201 3.762 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.894 -7.464 3.427 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.597 -8.720 2.107 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.765 -7.440 2.366 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.555 -7.790 4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.447 -9.114 4.562 1.00 0.00 H new ATOM 0 HE ARG A 7 5.369 -9.132 4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.230 -10.567 3.495 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.893 -12.154 3.089 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.209 -11.175 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.126 -12.495 3.152 1.00 0.00 H new ATOM 92 N CYS A 8 0.202 -4.187 1.452 1.00 0.00 N ATOM 93 CA CYS A 8 -0.952 -3.298 1.564 1.00 0.00 C ATOM 94 C CYS A 8 -2.140 -3.850 0.791 1.00 0.00 C ATOM 95 O CYS A 8 -2.004 -4.366 -0.319 1.00 0.00 O ATOM 96 CB CYS A 8 -0.607 -1.920 0.999 1.00 0.00 C ATOM 97 SG CYS A 8 -1.912 -0.747 1.439 1.00 0.00 S ATOM 0 H CYS A 8 1.030 -3.757 1.039 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.211 -3.221 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.350 -1.581 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.502 -1.975 -0.085 1.00 0.00 H new ATOM 102 N ARG A 9 -3.316 -3.741 1.399 1.00 0.00 N ATOM 103 CA ARG A 9 -4.540 -4.240 0.779 1.00 0.00 C ATOM 104 C ARG A 9 -4.816 -3.520 -0.542 1.00 0.00 C ATOM 105 O ARG A 9 -5.275 -4.132 -1.507 1.00 0.00 O ATOM 106 CB ARG A 9 -5.727 -4.041 1.727 1.00 0.00 C ATOM 107 CG ARG A 9 -5.585 -4.972 2.937 1.00 0.00 C ATOM 108 CD ARG A 9 -6.213 -6.335 2.617 1.00 0.00 C ATOM 109 NE ARG A 9 -6.075 -7.236 3.756 1.00 0.00 N ATOM 110 CZ ARG A 9 -6.936 -7.202 4.768 1.00 0.00 C ATOM 111 NH1 ARG A 9 -7.927 -6.352 4.753 1.00 0.00 N ATOM 112 NH2 ARG A 9 -6.792 -8.019 5.775 1.00 0.00 N ATOM 0 H ARG A 9 -3.449 -3.314 2.316 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.408 -5.303 0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.770 -3.003 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.661 -4.248 1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.532 -5.096 3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.073 -4.531 3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.267 -6.208 2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.731 -6.769 1.741 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.304 -7.904 3.776 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.040 -5.714 3.965 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.588 -6.326 5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.019 -8.684 5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.453 -7.993 6.552 1.00 0.00 H new ATOM 126 N TYR A 10 -4.535 -2.217 -0.576 1.00 0.00 N ATOM 127 CA TYR A 10 -4.760 -1.421 -1.784 1.00 0.00 C ATOM 128 C TYR A 10 -3.505 -0.641 -2.162 1.00 0.00 C ATOM 129 O TYR A 10 -2.685 -0.315 -1.303 1.00 0.00 O ATOM 130 CB TYR A 10 -5.916 -0.447 -1.555 1.00 0.00 C ATOM 131 CG TYR A 10 -5.568 0.487 -0.422 1.00 0.00 C ATOM 132 CD1 TYR A 10 -5.811 0.100 0.902 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.004 1.739 -0.692 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.491 0.966 1.954 1.00 0.00 C ATOM 135 CE2 TYR A 10 -4.684 2.605 0.360 1.00 0.00 C ATOM 136 CZ TYR A 10 -4.927 2.219 1.683 1.00 0.00 C ATOM 137 OH TYR A 10 -4.611 3.073 2.720 1.00 0.00 O ATOM 0 H TYR A 10 -4.154 -1.693 0.212 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.007 -2.100 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.111 0.123 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.828 -0.996 -1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.245 -0.866 1.111 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.816 2.037 -1.713 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.679 0.668 2.975 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.249 3.571 0.151 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.228 3.899 2.358 1.00 0.00 H new ATOM 147 N ARG A 11 -3.361 -0.346 -3.452 1.00 0.00 N ATOM 148 CA ARG A 11 -2.199 0.394 -3.936 1.00 0.00 C ATOM 149 C ARG A 11 -2.533 1.875 -4.113 1.00 0.00 C ATOM 150 O ARG A 11 -3.692 2.240 -4.311 1.00 0.00 O ATOM 151 CB ARG A 11 -1.725 -0.190 -5.275 1.00 0.00 C ATOM 152 CG ARG A 11 -0.662 -1.268 -5.026 1.00 0.00 C ATOM 153 CD ARG A 11 -1.281 -2.426 -4.238 1.00 0.00 C ATOM 154 NE ARG A 11 -0.289 -3.470 -4.009 1.00 0.00 N ATOM 155 CZ ARG A 11 0.618 -3.357 -3.044 1.00 0.00 C ATOM 156 NH1 ARG A 11 0.632 -2.297 -2.283 1.00 0.00 N ATOM 157 NH2 ARG A 11 1.495 -4.305 -2.859 1.00 0.00 N ATOM 0 H ARG A 11 -4.030 -0.606 -4.177 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.404 0.302 -3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.570 -0.618 -5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.314 0.601 -5.902 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.267 -1.630 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.177 -0.845 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.663 -2.062 -3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.130 -2.835 -4.786 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.291 -4.302 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.053 -1.555 -2.429 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.328 -2.210 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.485 -5.133 -3.455 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.191 -4.218 -2.118 1.00 0.00 H new HETATM 171 N ABA A 12 -1.512 2.724 -4.039 1.00 0.00 N HETATM 172 CA ABA A 12 -1.706 4.165 -4.191 1.00 0.00 C HETATM 173 C ABA A 12 -0.678 4.741 -5.159 1.00 0.00 C HETATM 174 O ABA A 12 0.455 4.265 -5.233 1.00 0.00 O HETATM 175 CB ABA A 12 -1.580 4.863 -2.832 1.00 0.00 C HETATM 176 CG ABA A 12 -2.355 4.111 -1.818 1.00 0.00 C HETATM 0 HG2 ABA A 12 -3.404 4.077 -2.113 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -1.948 5.887 -2.901 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.533 4.920 -2.536 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.705 4.337 -4.591 1.00 0.00 H new HETATM 0 H ABA A 12 -0.765 2.253 -4.550 1.00 0.00 H new ATOM 182 N ARG A 13 -1.079 5.770 -5.899 1.00 0.00 N ATOM 183 CA ARG A 13 -0.186 6.403 -6.862 1.00 0.00 C ATOM 184 C ARG A 13 0.760 7.370 -6.158 1.00 0.00 C ATOM 185 O ARG A 13 0.604 7.558 -4.963 1.00 0.00 O ATOM 186 CB ARG A 13 -1.003 7.156 -7.917 1.00 0.00 C ATOM 187 CG ARG A 13 -2.276 6.367 -8.244 1.00 0.00 C ATOM 188 CD ARG A 13 -1.901 4.959 -8.710 1.00 0.00 C ATOM 189 NE ARG A 13 -3.071 4.275 -9.247 1.00 0.00 N ATOM 190 CZ ARG A 13 -3.027 2.985 -9.567 1.00 0.00 C ATOM 191 NH1 ARG A 13 -1.923 2.309 -9.401 1.00 0.00 N ATOM 192 NH2 ARG A 13 -4.087 2.395 -10.047 1.00 0.00 N ATOM 193 OXT ARG A 13 1.628 7.911 -6.825 1.00 0.00 O ATOM 0 H ARG A 13 -2.011 6.181 -5.851 1.00 0.00 H new ATOM 0 HA ARG A 13 0.404 5.627 -7.349 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.263 8.149 -7.549 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.408 7.296 -8.820 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.917 6.311 -7.365 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.844 6.879 -9.021 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.123 5.016 -9.472 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.490 4.390 -7.876 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.938 4.795 -9.380 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.094 2.770 -9.026 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.889 1.320 -9.646 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.950 2.923 -10.177 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.053 1.406 -10.292 1.00 0.00 H new TER 207 ARG A 13