USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0234 (180deg=-0.397) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 5.323 6.097 2.102 1.00 0.00 N ATOM 11 CA LEU A 2 6.058 5.235 3.024 1.00 0.00 C ATOM 12 C LEU A 2 6.484 3.949 2.326 1.00 0.00 C ATOM 13 O LEU A 2 7.537 3.390 2.629 1.00 0.00 O ATOM 14 CB LEU A 2 5.177 4.904 4.234 1.00 0.00 C ATOM 15 CG LEU A 2 6.046 4.741 5.486 1.00 0.00 C ATOM 16 CD1 LEU A 2 6.688 6.086 5.864 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.170 4.247 6.639 1.00 0.00 C ATOM 0 HA LEU A 2 6.952 5.761 3.360 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.446 5.697 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.618 3.987 4.047 1.00 0.00 H new ATOM 0 HG LEU A 2 6.838 4.019 5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.303 5.958 6.755 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.310 6.436 5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.906 6.819 6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.780 4.128 7.534 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.380 4.972 6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.725 3.288 6.373 1.00 0.00 H new ATOM 29 N PHE A 3 5.665 3.486 1.388 1.00 0.00 N ATOM 30 CA PHE A 3 5.987 2.267 0.662 1.00 0.00 C ATOM 31 C PHE A 3 7.325 2.432 -0.058 1.00 0.00 C ATOM 32 O PHE A 3 8.124 1.501 -0.138 1.00 0.00 O ATOM 33 CB PHE A 3 4.878 1.931 -0.344 1.00 0.00 C ATOM 34 CG PHE A 3 4.698 0.426 -0.427 1.00 0.00 C ATOM 35 CD1 PHE A 3 5.778 -0.394 -0.775 1.00 0.00 C ATOM 36 CD2 PHE A 3 3.447 -0.146 -0.165 1.00 0.00 C ATOM 37 CE1 PHE A 3 5.609 -1.781 -0.862 1.00 0.00 C ATOM 38 CE2 PHE A 3 3.277 -1.533 -0.254 1.00 0.00 C ATOM 39 CZ PHE A 3 4.358 -2.350 -0.603 1.00 0.00 C ATOM 0 H PHE A 3 4.787 3.929 1.117 1.00 0.00 H new ATOM 0 HA PHE A 3 6.065 1.444 1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.943 2.402 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.132 2.331 -1.326 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.744 0.045 -0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.612 0.483 0.106 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.444 -2.411 -1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.311 -1.972 -0.053 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.226 -3.420 -0.672 1.00 0.00 H new ATOM 49 N ASP A 4 7.575 3.632 -0.567 1.00 0.00 N ATOM 50 CA ASP A 4 8.831 3.897 -1.256 1.00 0.00 C ATOM 51 C ASP A 4 9.992 3.384 -0.415 1.00 0.00 C ATOM 52 O ASP A 4 10.801 2.582 -0.877 1.00 0.00 O ATOM 53 CB ASP A 4 8.992 5.398 -1.503 1.00 0.00 C ATOM 54 CG ASP A 4 8.003 5.860 -2.569 1.00 0.00 C ATOM 55 OD1 ASP A 4 7.093 5.105 -2.871 1.00 0.00 O ATOM 56 OD2 ASP A 4 8.170 6.960 -3.067 1.00 0.00 O ATOM 0 H ASP A 4 6.936 4.425 -0.517 1.00 0.00 H new ATOM 0 HA ASP A 4 8.825 3.383 -2.217 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.824 5.947 -0.577 1.00 0.00 H new ATOM 0 HB3 ASP A 4 10.011 5.615 -1.822 1.00 0.00 H new ATOM 61 N ILE A 5 10.052 3.835 0.829 1.00 0.00 N ATOM 62 CA ILE A 5 11.088 3.411 1.735 1.00 0.00 C ATOM 63 C ILE A 5 11.106 1.885 1.834 1.00 0.00 C ATOM 64 O ILE A 5 12.165 1.261 1.797 1.00 0.00 O ATOM 65 CB ILE A 5 10.808 4.050 3.086 1.00 0.00 C ATOM 66 CG1 ILE A 5 11.142 5.539 2.994 1.00 0.00 C ATOM 67 CG2 ILE A 5 11.664 3.393 4.156 1.00 0.00 C ATOM 68 CD1 ILE A 5 10.601 6.260 4.222 1.00 0.00 C ATOM 0 H ILE A 5 9.388 4.498 1.228 1.00 0.00 H new ATOM 0 HA ILE A 5 12.070 3.723 1.378 1.00 0.00 H new ATOM 0 HB ILE A 5 9.759 3.918 3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.221 5.677 2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.708 5.964 2.089 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.458 3.856 5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.431 2.329 4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.718 3.522 3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 5 10.840 7.321 4.155 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.519 6.134 4.271 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.056 5.841 5.120 1.00 0.00 H new ATOM 80 N ILE A 6 9.919 1.295 1.929 1.00 0.00 N ATOM 81 CA ILE A 6 9.779 -0.144 1.999 1.00 0.00 C ATOM 82 C ILE A 6 10.356 -0.777 0.741 1.00 0.00 C ATOM 83 O ILE A 6 10.865 -1.898 0.765 1.00 0.00 O ATOM 84 CB ILE A 6 8.294 -0.452 2.110 1.00 0.00 C ATOM 85 CG1 ILE A 6 7.870 -0.379 3.575 1.00 0.00 C ATOM 86 CG2 ILE A 6 7.993 -1.831 1.541 1.00 0.00 C ATOM 87 CD1 ILE A 6 6.369 -0.120 3.651 1.00 0.00 C ATOM 0 H ILE A 6 9.035 1.803 1.959 1.00 0.00 H new ATOM 0 HA ILE A 6 10.315 -0.546 2.858 1.00 0.00 H new ATOM 0 HB ILE A 6 7.732 0.284 1.535 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.116 -1.311 4.084 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.414 0.416 4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.926 -2.036 1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.284 -1.863 0.491 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.553 -2.584 2.096 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.061 -0.067 4.695 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.137 0.823 3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.834 -0.931 3.156 1.00 0.00 H new ATOM 99 N LYS A 7 10.282 -0.033 -0.352 1.00 0.00 N ATOM 100 CA LYS A 7 10.812 -0.499 -1.621 1.00 0.00 C ATOM 101 C LYS A 7 12.313 -0.293 -1.618 1.00 0.00 C ATOM 102 O LYS A 7 13.061 -1.037 -2.252 1.00 0.00 O ATOM 103 CB LYS A 7 10.170 0.270 -2.781 1.00 0.00 C ATOM 104 CG LYS A 7 8.652 0.024 -2.786 1.00 0.00 C ATOM 105 CD LYS A 7 8.174 -0.319 -4.201 1.00 0.00 C ATOM 106 CE LYS A 7 6.659 -0.126 -4.290 1.00 0.00 C ATOM 107 NZ LYS A 7 6.154 -0.743 -5.549 1.00 0.00 N ATOM 0 H LYS A 7 9.860 0.895 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 7 10.584 -1.557 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.375 1.336 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.604 -0.051 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.406 -0.790 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.132 0.911 -2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.676 0.318 -4.930 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.435 -1.349 -4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.172 -0.582 -3.428 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.415 0.936 -4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.124 -0.612 -5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.610 -0.288 -6.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.375 -1.759 -5.550 1.00 0.00 H new ATOM 121 N LYS A 8 12.745 0.706 -0.856 1.00 0.00 N ATOM 122 CA LYS A 8 14.160 0.986 -0.726 1.00 0.00 C ATOM 123 C LYS A 8 14.770 -0.066 0.171 1.00 0.00 C ATOM 124 O LYS A 8 15.901 -0.506 -0.033 1.00 0.00 O ATOM 125 CB LYS A 8 14.378 2.374 -0.133 1.00 0.00 C ATOM 126 CG LYS A 8 13.800 3.430 -1.081 1.00 0.00 C ATOM 127 CD LYS A 8 14.643 4.693 -0.991 1.00 0.00 C ATOM 128 CE LYS A 8 13.943 5.834 -1.732 1.00 0.00 C ATOM 129 NZ LYS A 8 13.681 5.423 -3.140 1.00 0.00 N ATOM 0 H LYS A 8 12.136 1.328 -0.325 1.00 0.00 H new ATOM 0 HA LYS A 8 14.633 0.963 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.898 2.444 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.442 2.552 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.794 3.054 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.766 3.648 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.797 4.965 0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.628 4.516 -1.423 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.006 6.085 -1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.564 6.730 -1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.478 6.265 -3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.518 4.937 -3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.864 4.780 -3.168 1.00 0.00 H new ATOM 143 N ILE A 9 13.979 -0.497 1.141 1.00 0.00 N ATOM 144 CA ILE A 9 14.388 -1.528 2.046 1.00 0.00 C ATOM 145 C ILE A 9 14.610 -2.797 1.257 1.00 0.00 C ATOM 146 O ILE A 9 15.402 -3.660 1.626 1.00 0.00 O ATOM 147 CB ILE A 9 13.260 -1.714 3.032 1.00 0.00 C ATOM 148 CG1 ILE A 9 13.324 -0.596 4.061 1.00 0.00 C ATOM 149 CG2 ILE A 9 13.377 -3.068 3.702 1.00 0.00 C ATOM 150 CD1 ILE A 9 12.059 -0.614 4.906 1.00 0.00 C ATOM 0 H ILE A 9 13.041 -0.135 1.312 1.00 0.00 H new ATOM 0 HA ILE A 9 15.311 -1.275 2.568 1.00 0.00 H new ATOM 0 HB ILE A 9 12.300 -1.675 2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 9 14.201 -0.721 4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 9 13.427 0.367 3.562 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.560 -3.195 4.412 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.327 -3.853 2.947 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.329 -3.132 4.229 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.103 0.187 5.644 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.190 -0.468 4.264 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.976 -1.574 5.416 1.00 0.00 H new ATOM 162 N ALA A 10 13.890 -2.881 0.155 1.00 0.00 N ATOM 163 CA ALA A 10 13.981 -4.034 -0.724 1.00 0.00 C ATOM 164 C ALA A 10 15.113 -3.848 -1.725 1.00 0.00 C ATOM 165 O ALA A 10 15.979 -4.710 -1.866 1.00 0.00 O ATOM 166 CB ALA A 10 12.660 -4.223 -1.458 1.00 0.00 C ATOM 0 H ALA A 10 13.234 -2.164 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 10 14.190 -4.921 -0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 10 12.730 -5.088 -2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.861 -4.382 -0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.442 -3.334 -2.049 1.00 0.00 H new ATOM 172 N GLU A 11 15.113 -2.712 -2.407 1.00 0.00 N ATOM 173 CA GLU A 11 16.161 -2.427 -3.376 1.00 0.00 C ATOM 174 C GLU A 11 17.519 -2.513 -2.691 1.00 0.00 C ATOM 175 O GLU A 11 18.544 -2.726 -3.337 1.00 0.00 O ATOM 176 CB GLU A 11 15.970 -1.032 -3.971 1.00 0.00 C ATOM 177 CG GLU A 11 14.770 -1.040 -4.920 1.00 0.00 C ATOM 178 CD GLU A 11 14.440 0.383 -5.357 1.00 0.00 C ATOM 179 OE1 GLU A 11 14.052 1.168 -4.508 1.00 0.00 O ATOM 180 OE2 GLU A 11 14.581 0.667 -6.535 1.00 0.00 O ATOM 0 H GLU A 11 14.409 -1.981 -2.310 1.00 0.00 H new ATOM 0 HA GLU A 11 16.109 -3.160 -4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.812 -0.304 -3.175 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.869 -0.728 -4.507 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.990 -1.655 -5.792 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.908 -1.486 -4.425 1.00 0.00 H new ATOM 187 N SER A 12 17.508 -2.356 -1.369 1.00 0.00 N ATOM 188 CA SER A 12 18.734 -2.427 -0.586 1.00 0.00 C ATOM 189 C SER A 12 19.071 -3.880 -0.277 1.00 0.00 C ATOM 190 O SER A 12 20.240 -4.267 -0.263 1.00 0.00 O ATOM 191 CB SER A 12 18.569 -1.648 0.719 1.00 0.00 C ATOM 192 OG SER A 12 19.624 -1.993 1.607 1.00 0.00 O ATOM 0 H SER A 12 16.666 -2.180 -0.822 1.00 0.00 H new ATOM 0 HA SER A 12 19.546 -1.986 -1.164 1.00 0.00 H new ATOM 0 HB2 SER A 12 18.581 -0.576 0.520 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.605 -1.877 1.174 1.00 0.00 H new ATOM 0 HG SER A 12 19.523 -1.494 2.445 1.00 0.00 H new ATOM 198 N PHE A 13 18.036 -4.684 -0.041 1.00 0.00 N ATOM 199 CA PHE A 13 18.230 -6.099 0.254 1.00 0.00 C ATOM 200 C PHE A 13 17.254 -6.945 -0.558 1.00 0.00 C ATOM 201 O PHE A 13 17.655 -7.907 -1.213 1.00 0.00 O ATOM 202 CB PHE A 13 18.068 -6.360 1.767 1.00 0.00 C ATOM 203 CG PHE A 13 16.633 -6.703 2.141 1.00 0.00 C ATOM 204 CD1 PHE A 13 16.057 -7.907 1.706 1.00 0.00 C ATOM 205 CD2 PHE A 13 15.890 -5.837 2.960 1.00 0.00 C ATOM 206 CE1 PHE A 13 14.749 -8.237 2.075 1.00 0.00 C ATOM 207 CE2 PHE A 13 14.583 -6.177 3.334 1.00 0.00 C ATOM 208 CZ PHE A 13 14.013 -7.374 2.890 1.00 0.00 C ATOM 0 H PHE A 13 17.062 -4.381 -0.048 1.00 0.00 H new ATOM 0 HA PHE A 13 19.243 -6.384 -0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.725 -7.177 2.065 1.00 0.00 H new ATOM 0 HB3 PHE A 13 18.385 -5.477 2.322 1.00 0.00 H new ATOM 0 HD1 PHE A 13 16.626 -8.581 1.084 1.00 0.00 H new ATOM 0 HD2 PHE A 13 16.326 -4.910 3.301 1.00 0.00 H new ATOM 0 HE1 PHE A 13 14.308 -9.160 1.729 1.00 0.00 H new ATOM 0 HE2 PHE A 13 14.014 -5.512 3.967 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.004 -7.631 3.177 1.00 0.00 H new