USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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+ 172:sc= -0.255 (180deg=-0.332) USER MOD Single : A 4 TYR OH : rot -10:sc= 1.43 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc=-0.00145 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.639 -1.056 1.722 1.00 0.00 N ATOM 2 CA GLY A 1 -8.104 -2.241 2.330 1.00 0.00 C ATOM 3 C GLY A 1 -7.071 -2.908 1.459 1.00 0.00 C ATOM 4 O GLY A 1 -7.189 -4.086 1.146 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.438 -0.705 2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.657 -1.985 3.291 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.914 -2.942 2.532 1.00 0.00 H new ATOM 8 N ARG A 2 -6.067 -2.165 1.058 1.00 0.00 N ATOM 9 CA ARG A 2 -5.000 -2.704 0.229 1.00 0.00 C ATOM 10 C ARG A 2 -3.692 -2.065 0.630 1.00 0.00 C ATOM 11 O ARG A 2 -3.599 -0.859 0.673 1.00 0.00 O ATOM 12 CB ARG A 2 -5.231 -2.417 -1.258 1.00 0.00 C ATOM 13 CG ARG A 2 -4.144 -3.016 -2.143 1.00 0.00 C ATOM 14 CD ARG A 2 -4.230 -2.547 -3.577 1.00 0.00 C ATOM 15 NE ARG A 2 -5.495 -2.877 -4.226 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.783 -2.584 -5.494 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.872 -2.005 -6.274 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.979 -2.883 -5.985 1.00 0.00 N ATOM 0 H ARG A 2 -5.961 -1.178 1.291 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.980 -3.784 0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.200 -2.818 -1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.270 -1.339 -1.415 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.167 -2.753 -1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.219 -4.103 -2.116 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.088 -1.467 -3.606 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.413 -2.992 -4.145 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.203 -3.362 -3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.949 -1.784 -5.902 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.098 -1.783 -7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.675 -3.336 -5.392 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.202 -2.660 -6.955 1.00 0.00 H new ATOM 32 N ALA A 3 -2.704 -2.855 0.899 1.00 0.00 N ATOM 33 CA ALA A 3 -1.400 -2.350 1.268 1.00 0.00 C ATOM 34 C ALA A 3 -0.343 -2.822 0.314 1.00 0.00 C ATOM 35 O ALA A 3 -0.347 -3.980 -0.098 1.00 0.00 O ATOM 36 CB ALA A 3 -1.052 -2.736 2.704 1.00 0.00 C ATOM 0 H ALA A 3 -2.767 -3.873 0.872 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.437 -1.262 1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.067 -2.345 2.957 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.794 -2.317 3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.046 -3.822 2.798 1.00 0.00 H new ATOM 41 N TYR A 4 0.516 -1.921 -0.081 1.00 0.00 N ATOM 42 CA TYR A 4 1.634 -2.256 -0.923 1.00 0.00 C ATOM 43 C TYR A 4 2.871 -2.343 -0.075 1.00 0.00 C ATOM 44 O TYR A 4 3.267 -1.356 0.576 1.00 0.00 O ATOM 45 CB TYR A 4 1.847 -1.216 -2.027 1.00 0.00 C ATOM 46 CG TYR A 4 0.721 -1.118 -3.027 1.00 0.00 C ATOM 47 CD1 TYR A 4 -0.238 -0.125 -2.926 1.00 0.00 C ATOM 48 CD2 TYR A 4 0.626 -2.013 -4.076 1.00 0.00 C ATOM 49 CE1 TYR A 4 -1.254 -0.027 -3.842 1.00 0.00 C ATOM 50 CE2 TYR A 4 -0.391 -1.921 -4.997 1.00 0.00 C ATOM 51 CZ TYR A 4 -1.326 -0.928 -4.879 1.00 0.00 C ATOM 52 OH TYR A 4 -2.341 -0.838 -5.797 1.00 0.00 O ATOM 0 H TYR A 4 0.461 -0.934 0.171 1.00 0.00 H new ATOM 0 HA TYR A 4 1.426 -3.212 -1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.990 -0.239 -1.565 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.768 -1.455 -2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.185 0.584 -2.113 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.362 -2.797 -4.174 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.994 0.754 -3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.452 -2.629 -5.810 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.006 -0.189 -5.486 1.00 0.00 H new ATOM 62 N LYS A 5 3.473 -3.496 -0.044 1.00 0.00 N ATOM 63 CA LYS A 5 4.666 -3.681 0.717 1.00 0.00 C ATOM 64 C LYS A 5 5.887 -3.335 -0.102 1.00 0.00 C ATOM 65 O LYS A 5 6.585 -4.190 -0.644 1.00 0.00 O ATOM 66 CB LYS A 5 4.731 -5.072 1.345 1.00 0.00 C ATOM 67 CG LYS A 5 3.575 -5.351 2.317 1.00 0.00 C ATOM 68 CD LYS A 5 3.487 -4.299 3.434 1.00 0.00 C ATOM 69 CE LYS A 5 4.783 -4.215 4.220 1.00 0.00 C ATOM 70 NZ LYS A 5 4.761 -3.149 5.241 1.00 0.00 N ATOM 0 H LYS A 5 3.151 -4.326 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 5 4.647 -2.985 1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.721 -5.822 0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.677 -5.181 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.635 -5.371 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.706 -6.338 2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.259 -3.325 3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.667 -4.549 4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.972 -5.173 4.705 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.610 -4.037 3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.669 -3.135 5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.608 -2.230 4.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.991 -3.330 5.916 1.00 0.00 H new ATOM 84 N SER A 6 6.024 -2.065 -0.305 1.00 0.00 N ATOM 85 CA SER A 6 7.096 -1.460 -1.022 1.00 0.00 C ATOM 86 C SER A 6 7.275 -0.074 -0.432 1.00 0.00 C ATOM 87 O SER A 6 6.472 0.337 0.426 1.00 0.00 O ATOM 88 CB SER A 6 6.724 -1.342 -2.508 1.00 0.00 C ATOM 89 OG SER A 6 6.383 -2.610 -3.062 1.00 0.00 O ATOM 0 H SER A 6 5.351 -1.384 0.046 1.00 0.00 H new ATOM 0 HA SER A 6 8.009 -2.050 -0.944 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.884 -0.656 -2.621 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.561 -0.915 -3.061 1.00 0.00 H new ATOM 0 HG SER A 6 6.150 -2.502 -4.008 1.00 0.00 H new ATOM 95 N LYS A 7 8.314 0.604 -0.802 1.00 0.00 N ATOM 96 CA LYS A 7 8.446 1.982 -0.440 1.00 0.00 C ATOM 97 C LYS A 7 7.995 2.816 -1.641 1.00 0.00 C ATOM 98 O LYS A 7 8.324 2.472 -2.795 1.00 0.00 O ATOM 99 CB LYS A 7 9.886 2.339 -0.020 1.00 0.00 C ATOM 100 CG LYS A 7 10.936 2.108 -1.097 1.00 0.00 C ATOM 101 CD LYS A 7 12.313 2.583 -0.674 1.00 0.00 C ATOM 102 CE LYS A 7 12.834 1.814 0.528 1.00 0.00 C ATOM 103 NZ LYS A 7 14.200 2.222 0.877 1.00 0.00 N ATOM 0 H LYS A 7 9.084 0.228 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 7 7.824 2.194 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.914 3.387 0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.150 1.751 0.859 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.979 1.046 -1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.639 2.628 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.008 2.469 -1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.273 3.646 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.175 1.979 1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.816 0.745 0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.525 1.678 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.833 2.041 0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.212 3.237 1.106 1.00 0.00 H new ATOM 117 N PRO A 8 7.199 3.864 -1.430 1.00 0.00 N ATOM 118 CA PRO A 8 6.735 4.273 -0.103 1.00 0.00 C ATOM 119 C PRO A 8 5.531 3.428 0.353 1.00 0.00 C ATOM 120 O PRO A 8 4.885 2.767 -0.477 1.00 0.00 O ATOM 121 CB PRO A 8 6.320 5.734 -0.326 1.00 0.00 C ATOM 122 CG PRO A 8 5.910 5.812 -1.758 1.00 0.00 C ATOM 123 CD PRO A 8 6.654 4.723 -2.493 1.00 0.00 C ATOM 0 HA PRO A 8 7.490 4.146 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.499 6.015 0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.145 6.414 -0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.833 5.678 -1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.149 6.791 -2.174 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.990 4.165 -3.153 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.448 5.136 -3.115 1.00 0.00 H new ATOM 131 N PRO A 9 5.235 3.390 1.671 1.00 0.00 N ATOM 132 CA PRO A 9 4.091 2.654 2.180 1.00 0.00 C ATOM 133 C PRO A 9 2.777 3.277 1.706 1.00 0.00 C ATOM 134 O PRO A 9 2.297 4.285 2.257 1.00 0.00 O ATOM 135 CB PRO A 9 4.229 2.740 3.705 1.00 0.00 C ATOM 136 CG PRO A 9 5.088 3.933 3.945 1.00 0.00 C ATOM 137 CD PRO A 9 5.994 4.047 2.751 1.00 0.00 C ATOM 0 HA PRO A 9 4.071 1.624 1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.256 2.851 4.184 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.684 1.837 4.112 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.482 4.832 4.061 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.666 3.818 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.211 5.088 2.511 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.950 3.554 2.926 1.00 0.00 H new ATOM 145 N ILE A 10 2.260 2.740 0.638 1.00 0.00 N ATOM 146 CA ILE A 10 1.031 3.193 0.062 1.00 0.00 C ATOM 147 C ILE A 10 -0.036 2.176 0.355 1.00 0.00 C ATOM 148 O ILE A 10 0.064 1.010 -0.061 1.00 0.00 O ATOM 149 CB ILE A 10 1.155 3.395 -1.480 1.00 0.00 C ATOM 150 CG1 ILE A 10 2.252 4.424 -1.814 1.00 0.00 C ATOM 151 CG2 ILE A 10 -0.180 3.819 -2.096 1.00 0.00 C ATOM 152 CD1 ILE A 10 2.034 5.799 -1.204 1.00 0.00 C ATOM 0 H ILE A 10 2.689 1.962 0.137 1.00 0.00 H new ATOM 0 HA ILE A 10 0.776 4.158 0.499 1.00 0.00 H new ATOM 0 HB ILE A 10 1.437 2.436 -1.914 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.212 4.037 -1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.318 4.527 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.059 3.951 -3.171 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.929 3.050 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.505 4.759 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.853 6.458 -1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.092 6.212 -1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.000 5.714 -0.118 1.00 0.00 H new ATOM 164 N ALA A 11 -1.003 2.575 1.118 1.00 0.00 N ATOM 165 CA ALA A 11 -2.094 1.711 1.436 1.00 0.00 C ATOM 166 C ALA A 11 -3.360 2.431 1.070 1.00 0.00 C ATOM 167 O ALA A 11 -3.469 3.643 1.274 1.00 0.00 O ATOM 168 CB ALA A 11 -2.120 1.302 2.936 1.00 0.00 C ATOM 0 H ALA A 11 -1.059 3.504 1.536 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.986 0.783 0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.970 0.645 3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.197 0.779 3.187 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.211 2.195 3.555 1.00 0.00 H new ATOM 173 N PHE A 12 -4.280 1.729 0.504 1.00 0.00 N ATOM 174 CA PHE A 12 -5.535 2.300 0.110 1.00 0.00 C ATOM 175 C PHE A 12 -6.547 2.043 1.197 1.00 0.00 C ATOM 176 O PHE A 12 -6.653 0.907 1.669 1.00 0.00 O ATOM 177 CB PHE A 12 -6.041 1.723 -1.225 1.00 0.00 C ATOM 178 CG PHE A 12 -5.148 1.963 -2.423 1.00 0.00 C ATOM 179 CD1 PHE A 12 -4.272 3.040 -2.475 1.00 0.00 C ATOM 180 CD2 PHE A 12 -5.209 1.117 -3.511 1.00 0.00 C ATOM 181 CE1 PHE A 12 -3.482 3.254 -3.583 1.00 0.00 C ATOM 182 CE2 PHE A 12 -4.420 1.328 -4.619 1.00 0.00 C ATOM 183 CZ PHE A 12 -3.555 2.400 -4.655 1.00 0.00 C ATOM 0 H PHE A 12 -4.188 0.734 0.297 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.393 3.371 -0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.178 0.648 -1.107 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.022 2.148 -1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.210 3.718 -1.636 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.886 0.276 -3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.804 4.095 -3.608 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.479 0.653 -5.460 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.936 2.568 -5.524 1.00 0.00 H new ATOM 193 N PRO A 13 -7.305 3.085 1.618 1.00 0.00 N ATOM 194 CA PRO A 13 -8.322 2.985 2.690 1.00 0.00 C ATOM 195 C PRO A 13 -9.418 1.941 2.408 1.00 0.00 C ATOM 196 O PRO A 13 -10.223 1.618 3.279 1.00 0.00 O ATOM 197 CB PRO A 13 -8.924 4.399 2.771 1.00 0.00 C ATOM 198 CG PRO A 13 -8.511 5.080 1.511 1.00 0.00 C ATOM 199 CD PRO A 13 -7.218 4.458 1.093 1.00 0.00 C ATOM 0 HA PRO A 13 -7.868 2.649 3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.010 4.359 2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.554 4.934 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.269 4.956 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.392 6.152 1.671 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.102 4.466 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.364 4.992 1.509 1.00 0.00 H new ATOM 207 N ASP A 14 -9.447 1.440 1.190 1.00 0.00 N ATOM 208 CA ASP A 14 -10.353 0.362 0.801 1.00 0.00 C ATOM 209 C ASP A 14 -9.920 -0.951 1.455 1.00 0.00 C ATOM 210 O ASP A 14 -10.740 -1.831 1.739 1.00 0.00 O ATOM 211 CB ASP A 14 -10.371 0.212 -0.726 1.00 0.00 C ATOM 212 CG ASP A 14 -11.187 -0.975 -1.196 1.00 0.00 C ATOM 213 OD1 ASP A 14 -10.615 -1.903 -1.830 1.00 0.00 O ATOM 214 OD2 ASP A 14 -12.399 -1.015 -0.943 1.00 0.00 O ATOM 0 H ASP A 14 -8.844 1.765 0.435 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.359 0.608 1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.775 1.122 -1.170 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.348 0.108 -1.087 1.00 0.00 H new TER 219 ASP A 14 HETATM 220 N WMH A 101 -0.592 -0.610 3.800 1.00 0.00 N HETATM 221 C WMH A 101 -1.476 -1.713 3.744 1.00 0.00 C HETATM 222 C1 WMH A 101 -0.824 0.689 3.476 1.00 0.00 C HETATM 223 C2 WMH A 101 0.336 1.358 3.691 1.00 0.00 C HETATM 224 N1 WMH A 101 1.252 0.517 4.125 1.00 0.00 N HETATM 225 N2 WMH A 101 0.755 -0.664 4.208 1.00 0.00 N