USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 Single : A 1 GLU N :NH3+ -157:sc= -0.0978 (180deg=-0.839) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -108:sc= 0.806 (180deg=-0.829) USER MOD Single : A 10 GLN : amide:sc= -6.21! C(o=-6.2!,f=-4.6!) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.119 (180deg=-0.639) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 6.368 1.534 -4.536 1.00 0.00 N ATOM 8 CA GLU A 1 6.097 1.273 -3.131 1.00 0.00 C ATOM 9 C GLU A 1 7.360 0.836 -2.391 1.00 0.00 C ATOM 10 O GLU A 1 7.985 1.636 -1.688 1.00 0.00 O ATOM 11 CB GLU A 1 5.032 0.186 -3.015 1.00 0.00 C ATOM 12 CG GLU A 1 3.750 0.649 -3.709 1.00 0.00 C ATOM 13 CD GLU A 1 2.676 -0.429 -3.595 1.00 0.00 C ATOM 14 OE1 GLU A 1 2.321 -0.768 -2.478 1.00 0.00 O ATOM 15 OE2 GLU A 1 2.226 -0.900 -4.626 1.00 0.00 O ATOM 0 H1 GLU A 1 5.643 2.176 -4.916 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.305 1.974 -4.633 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.349 0.639 -5.065 1.00 0.00 H new ATOM 0 HA GLU A 1 5.742 2.196 -2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.390 -0.738 -3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.832 -0.031 -1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.396 1.576 -3.257 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.952 0.863 -4.758 1.00 0.00 H new ATOM 22 N ARG A 2 7.718 -0.440 -2.539 1.00 0.00 N ATOM 23 CA ARG A 2 8.899 -0.979 -1.867 1.00 0.00 C ATOM 24 C ARG A 2 10.188 -0.526 -2.550 1.00 0.00 C ATOM 25 O ARG A 2 10.268 -0.459 -3.775 1.00 0.00 O ATOM 26 CB ARG A 2 8.837 -2.510 -1.842 1.00 0.00 C ATOM 27 CG ARG A 2 8.791 -3.053 -3.273 1.00 0.00 C ATOM 28 CD ARG A 2 8.736 -4.582 -3.234 1.00 0.00 C ATOM 29 NE ARG A 2 9.927 -5.113 -2.580 1.00 0.00 N ATOM 30 CZ ARG A 2 10.092 -6.421 -2.414 1.00 0.00 C ATOM 31 NH1 ARG A 2 9.183 -7.254 -2.843 1.00 0.00 N ATOM 32 NH2 ARG A 2 11.165 -6.873 -1.822 1.00 0.00 N ATOM 0 H ARG A 2 7.212 -1.114 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 2 8.904 -0.596 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.707 -2.909 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.956 -2.838 -1.291 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.919 -2.660 -3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.670 -2.724 -3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.843 -4.907 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.662 -4.976 -4.247 1.00 0.00 H new ATOM 0 HE ARG A 2 10.644 -4.470 -2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.346 -6.901 -3.306 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.310 -8.258 -2.715 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.875 -6.222 -1.488 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.292 -7.877 -1.694 1.00 0.00 H new ATOM 46 N PHE A 3 11.189 -0.225 -1.726 1.00 0.00 N ATOM 47 CA PHE A 3 12.499 0.225 -2.196 1.00 0.00 C ATOM 48 C PHE A 3 13.404 0.552 -1.008 1.00 0.00 C ATOM 49 O PHE A 3 13.609 1.726 -0.675 1.00 0.00 O ATOM 50 CB PHE A 3 12.360 1.475 -3.076 1.00 0.00 C ATOM 51 CG PHE A 3 13.741 1.984 -3.426 1.00 0.00 C ATOM 52 CD1 PHE A 3 14.606 1.212 -4.208 1.00 0.00 C ATOM 53 CD2 PHE A 3 14.171 3.217 -2.917 1.00 0.00 C ATOM 54 CE1 PHE A 3 15.899 1.677 -4.486 1.00 0.00 C ATOM 55 CE2 PHE A 3 15.454 3.683 -3.195 1.00 0.00 C ATOM 56 CZ PHE A 3 16.323 2.914 -3.980 1.00 0.00 C ATOM 0 H PHE A 3 11.115 -0.286 -0.711 1.00 0.00 H new ATOM 0 HA PHE A 3 12.940 -0.581 -2.783 1.00 0.00 H new ATOM 0 HB2 PHE A 3 11.805 1.237 -3.983 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.796 2.246 -2.550 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.278 0.259 -4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.505 3.808 -2.307 1.00 0.00 H new ATOM 0 HE1 PHE A 3 16.568 1.082 -5.090 1.00 0.00 H new ATOM 0 HE2 PHE A 3 15.779 4.637 -2.806 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.318 3.274 -4.195 1.00 0.00 H new ATOM 66 N TYR A 4 13.953 -0.473 -0.361 1.00 0.00 N ATOM 67 CA TYR A 4 14.827 -0.241 0.790 1.00 0.00 C ATOM 68 C TYR A 4 16.183 -0.839 0.503 1.00 0.00 C ATOM 69 O TYR A 4 16.313 -1.708 -0.358 1.00 0.00 O ATOM 70 CB TYR A 4 14.219 -0.881 2.053 1.00 0.00 C ATOM 71 CG TYR A 4 14.187 -2.387 1.944 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.383 -3.113 1.987 1.00 0.00 C ATOM 73 CD2 TYR A 4 12.973 -3.056 1.780 1.00 0.00 C ATOM 74 CE1 TYR A 4 15.372 -4.495 1.875 1.00 0.00 C ATOM 75 CE2 TYR A 4 12.955 -4.448 1.666 1.00 0.00 C ATOM 76 CZ TYR A 4 14.156 -5.173 1.715 1.00 0.00 C ATOM 77 OH TYR A 4 14.140 -6.549 1.604 1.00 0.00 O ATOM 0 H TYR A 4 13.814 -1.453 -0.606 1.00 0.00 H new ATOM 0 HA TYR A 4 14.930 0.830 0.963 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.801 -0.590 2.927 1.00 0.00 H new ATOM 0 HB3 TYR A 4 13.208 -0.504 2.204 1.00 0.00 H new ATOM 0 HD1 TYR A 4 16.322 -2.593 2.108 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.049 -2.498 1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 4 16.299 -5.048 1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.016 -4.967 1.540 1.00 0.00 H new ATOM 0 HH TYR A 4 13.216 -6.858 1.500 1.00 0.00 H new ATOM 87 N GLU A 5 17.197 -0.392 1.238 1.00 0.00 N ATOM 88 CA GLU A 5 18.549 -0.925 1.053 1.00 0.00 C ATOM 89 C GLU A 5 19.149 -1.357 2.390 1.00 0.00 C ATOM 90 O GLU A 5 19.615 -0.525 3.166 1.00 0.00 O ATOM 91 CB GLU A 5 19.437 0.144 0.405 1.00 0.00 C ATOM 92 CG GLU A 5 20.850 -0.407 0.180 1.00 0.00 C ATOM 93 CD GLU A 5 21.720 0.654 -0.483 1.00 0.00 C ATOM 94 OE1 GLU A 5 21.373 1.083 -1.572 1.00 0.00 O ATOM 95 OE2 GLU A 5 22.723 1.024 0.106 1.00 0.00 O ATOM 0 H GLU A 5 17.115 0.327 1.957 1.00 0.00 H new ATOM 0 HA GLU A 5 18.494 -1.799 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 5 19.006 0.458 -0.545 1.00 0.00 H new ATOM 0 HB3 GLU A 5 19.480 1.027 1.043 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.289 -0.707 1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 5 20.807 -1.298 -0.446 1.00 0.00 H new ATOM 102 N LYS A 6 19.177 -2.672 2.629 1.00 0.00 N ATOM 103 CA LYS A 6 19.774 -3.223 3.853 1.00 0.00 C ATOM 104 C LYS A 6 21.073 -3.911 3.501 1.00 0.00 C ATOM 105 O LYS A 6 21.109 -5.100 3.179 1.00 0.00 O ATOM 106 CB LYS A 6 18.836 -4.211 4.557 1.00 0.00 C ATOM 107 CG LYS A 6 17.572 -3.494 5.035 1.00 0.00 C ATOM 108 CD LYS A 6 16.655 -4.499 5.736 1.00 0.00 C ATOM 109 CE LYS A 6 15.393 -3.788 6.229 1.00 0.00 C ATOM 110 NZ LYS A 6 14.663 -3.210 5.064 1.00 0.00 N ATOM 0 H LYS A 6 18.795 -3.374 1.995 1.00 0.00 H new ATOM 0 HA LYS A 6 19.954 -2.399 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 6 18.569 -5.018 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.347 -4.667 5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.835 -2.686 5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.055 -3.041 4.189 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.387 -5.302 5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.177 -4.958 6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.752 -4.490 6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.658 -3.000 6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.763 -2.175 5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.061 -3.590 4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.656 -3.461 5.126 1.00 0.00 H new ATOM 154 N VAL A 9 19.791 1.583 4.658 1.00 0.00 N ATOM 155 CA VAL A 9 20.681 1.329 5.797 1.00 0.00 C ATOM 156 C VAL A 9 21.885 0.426 5.435 1.00 0.00 C ATOM 157 O VAL A 9 21.791 -0.797 5.497 1.00 0.00 O ATOM 158 CB VAL A 9 19.860 0.685 6.932 1.00 0.00 C ATOM 159 CG1 VAL A 9 19.209 -0.630 6.461 1.00 0.00 C ATOM 160 CG2 VAL A 9 20.781 0.409 8.125 1.00 0.00 C ATOM 0 HA VAL A 9 21.098 2.285 6.113 1.00 0.00 H new ATOM 0 HB VAL A 9 19.066 1.372 7.226 1.00 0.00 H new ATOM 0 HG11 VAL A 9 18.635 -1.065 7.279 1.00 0.00 H new ATOM 0 HG12 VAL A 9 18.546 -0.427 5.620 1.00 0.00 H new ATOM 0 HG13 VAL A 9 19.985 -1.329 6.150 1.00 0.00 H new ATOM 0 HG21 VAL A 9 20.206 -0.047 8.931 1.00 0.00 H new ATOM 0 HG22 VAL A 9 21.578 -0.269 7.820 1.00 0.00 H new ATOM 0 HG23 VAL A 9 21.215 1.346 8.474 1.00 0.00 H new ATOM 170 N GLN A 10 16.694 2.863 3.961 1.00 0.00 N ATOM 171 CA GLN A 10 18.057 2.819 3.445 1.00 0.00 C ATOM 172 C GLN A 10 18.995 2.658 4.642 1.00 0.00 C ATOM 173 O GLN A 10 18.964 3.469 5.568 1.00 0.00 O ATOM 174 CB GLN A 10 18.302 4.119 2.635 1.00 0.00 C ATOM 175 CG GLN A 10 19.692 4.171 1.970 1.00 0.00 C ATOM 176 CD GLN A 10 20.837 4.319 2.971 1.00 0.00 C ATOM 177 OE1 GLN A 10 22.001 4.286 2.572 1.00 0.00 O ATOM 178 NE2 GLN A 10 20.595 4.581 4.221 1.00 0.00 N ATOM 0 HA GLN A 10 18.236 1.982 2.771 1.00 0.00 H new ATOM 0 HB2 GLN A 10 17.535 4.209 1.866 1.00 0.00 H new ATOM 0 HB3 GLN A 10 18.191 4.978 3.297 1.00 0.00 H new ATOM 0 HG2 GLN A 10 19.843 3.262 1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 10 19.721 5.006 1.270 1.00 0.00 H new ATOM 0 HE21 GLN A 10 19.633 4.610 4.559 1.00 0.00 H new ATOM 0 HE22 GLN A 10 21.367 4.758 4.864 1.00 0.00 H new ATOM 187 N LYS A 11 13.149 2.536 2.998 1.00 0.00 N ATOM 188 CA LYS A 11 14.279 2.879 3.877 1.00 0.00 C ATOM 189 C LYS A 11 15.630 2.815 3.161 1.00 0.00 C ATOM 190 O LYS A 11 15.712 2.727 1.938 1.00 0.00 O ATOM 191 CB LYS A 11 14.318 1.914 5.070 1.00 0.00 C ATOM 192 CG LYS A 11 13.028 2.026 5.884 1.00 0.00 C ATOM 193 CD LYS A 11 13.099 1.067 7.075 1.00 0.00 C ATOM 194 CE LYS A 11 11.817 1.180 7.901 1.00 0.00 C ATOM 195 NZ LYS A 11 10.645 0.811 7.056 1.00 0.00 N ATOM 0 HA LYS A 11 14.119 3.906 4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.445 0.891 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.176 2.141 5.702 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.892 3.049 6.234 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.168 1.786 5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.228 0.043 6.723 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.965 1.303 7.694 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.873 0.524 8.770 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.702 2.197 8.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.837 0.575 7.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.393 1.613 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.887 -0.012 6.468 1.00 0.00 H new ATOM 209 N PHE A 12 9.751 3.675 2.055 1.00 0.00 N ATOM 210 CA PHE A 12 10.850 2.712 2.186 1.00 0.00 C ATOM 211 C PHE A 12 11.964 3.170 3.121 1.00 0.00 C ATOM 212 O PHE A 12 11.760 4.051 3.956 1.00 0.00 O ATOM 213 CB PHE A 12 11.392 2.387 0.801 1.00 0.00 C ATOM 214 CG PHE A 12 11.836 3.654 0.085 1.00 0.00 C ATOM 215 CD1 PHE A 12 12.939 4.399 0.529 1.00 0.00 C ATOM 216 CD2 PHE A 12 11.099 4.113 -1.012 1.00 0.00 C ATOM 217 CE1 PHE A 12 13.297 5.577 -0.120 1.00 0.00 C ATOM 218 CE2 PHE A 12 11.467 5.290 -1.666 1.00 0.00 C ATOM 219 CZ PHE A 12 12.566 6.022 -1.222 1.00 0.00 C ATOM 0 HA PHE A 12 10.443 1.815 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.233 1.698 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 12 10.625 1.882 0.214 1.00 0.00 H new ATOM 0 HD1 PHE A 12 13.513 4.057 1.378 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.241 3.554 -1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.144 6.149 0.231 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.899 5.634 -2.518 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.851 6.932 -1.729 1.00 0.00 H new ATOM 229 N ILE A 13 7.266 4.524 0.343 1.00 0.00 N ATOM 230 CA ILE A 13 7.398 4.293 1.788 1.00 0.00 C ATOM 231 C ILE A 13 8.486 3.245 1.978 1.00 0.00 C ATOM 232 O ILE A 13 8.194 2.050 2.011 1.00 0.00 O ATOM 233 CB ILE A 13 6.094 3.743 2.423 1.00 0.00 C ATOM 234 CG1 ILE A 13 4.894 4.720 2.311 1.00 0.00 C ATOM 235 CG2 ILE A 13 6.346 3.447 3.905 1.00 0.00 C ATOM 236 CD1 ILE A 13 5.144 6.041 3.076 1.00 0.00 C ATOM 0 HA ILE A 13 7.630 5.243 2.270 1.00 0.00 H new ATOM 0 HB ILE A 13 5.830 2.842 1.870 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.704 4.941 1.261 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.998 4.239 2.703 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.434 3.060 4.359 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.140 2.706 3.998 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.643 4.364 4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.277 6.693 2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.307 5.825 4.132 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.024 6.537 2.667 1.00 0.00 H new