USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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+ -137:sc= 0.00934 (180deg=-0.353) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.287 6.630 2.891 1.00 0.00 N ATOM 2 CA GLU A 1 -1.799 5.924 1.687 1.00 0.00 C ATOM 3 C GLU A 1 -2.663 4.729 2.076 1.00 0.00 C ATOM 4 O GLU A 1 -2.790 4.399 3.255 1.00 0.00 O ATOM 5 CB GLU A 1 -0.605 5.461 0.849 1.00 0.00 C ATOM 6 CG GLU A 1 0.290 6.599 0.379 1.00 0.00 C ATOM 7 CD GLU A 1 -0.430 7.583 -0.521 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.629 7.369 -0.801 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.206 8.568 -0.952 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.369 7.657 2.752 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.844 6.347 3.722 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.289 6.380 3.042 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.422 6.607 1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.010 4.761 1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.972 4.916 -0.021 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.682 7.128 1.247 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.145 6.185 -0.155 1.00 0.00 H new ATOM 18 N GLU A 2 -3.255 4.084 1.077 1.00 0.00 N ATOM 19 CA GLU A 2 -4.106 2.925 1.314 1.00 0.00 C ATOM 20 C GLU A 2 -3.769 1.797 0.345 1.00 0.00 C ATOM 21 O GLU A 2 -2.853 1.917 -0.468 1.00 0.00 O ATOM 22 CB GLU A 2 -5.588 3.299 1.180 1.00 0.00 C ATOM 23 CG GLU A 2 -6.053 4.363 2.167 1.00 0.00 C ATOM 24 CD GLU A 2 -5.483 5.740 1.876 1.00 0.00 C ATOM 25 OE1 GLU A 2 -4.815 5.905 0.834 1.00 0.00 O ATOM 26 OE2 GLU A 2 -5.729 6.663 2.680 1.00 0.00 O ATOM 0 H GLU A 2 -3.161 4.345 0.095 1.00 0.00 H new ATOM 0 HA GLU A 2 -3.921 2.581 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.772 3.654 0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.192 2.402 1.318 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.142 4.416 2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.766 4.064 3.175 1.00 0.00 H new ATOM 33 N ALA A 3 -4.516 0.702 0.436 1.00 0.00 N ATOM 34 CA ALA A 3 -4.296 -0.448 -0.432 1.00 0.00 C ATOM 35 C ALA A 3 -5.358 -1.518 -0.203 1.00 0.00 C ATOM 36 O ALA A 3 -5.356 -2.200 0.821 1.00 0.00 O ATOM 37 CB ALA A 3 -2.907 -1.022 -0.206 1.00 0.00 C ATOM 0 H ALA A 3 -5.279 0.587 1.103 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.373 -0.112 -1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.757 -1.880 -0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.158 -0.261 -0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.808 -1.337 0.833 1.00 0.00 H new ATOM 43 N ASP A 4 -6.263 -1.659 -1.166 1.00 0.00 N ATOM 44 CA ASP A 4 -7.333 -2.647 -1.071 1.00 0.00 C ATOM 45 C ASP A 4 -6.772 -4.068 -1.049 1.00 0.00 C ATOM 46 O ASP A 4 -7.466 -5.010 -0.667 1.00 0.00 O ATOM 47 CB ASP A 4 -8.305 -2.486 -2.243 1.00 0.00 C ATOM 48 CG ASP A 4 -9.451 -3.478 -2.186 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.206 -3.456 -1.191 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.594 -4.275 -3.137 1.00 0.00 O ATOM 0 H ASP A 4 -6.277 -1.102 -2.021 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.866 -2.477 -0.136 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.706 -1.472 -2.242 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.764 -2.614 -3.180 1.00 0.00 H new ATOM 55 N ASP A 5 -5.516 -4.220 -1.463 1.00 0.00 N ATOM 56 CA ASP A 5 -4.876 -5.531 -1.489 1.00 0.00 C ATOM 57 C ASP A 5 -4.014 -5.736 -0.244 1.00 0.00 C ATOM 58 O ASP A 5 -2.963 -6.374 -0.302 1.00 0.00 O ATOM 59 CB ASP A 5 -4.022 -5.676 -2.751 1.00 0.00 C ATOM 60 CG ASP A 5 -3.416 -7.061 -2.892 1.00 0.00 C ATOM 61 OD1 ASP A 5 -3.689 -7.923 -2.030 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.672 -7.285 -3.871 1.00 0.00 O ATOM 0 H ASP A 5 -4.924 -3.454 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.655 -6.294 -1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.635 -5.461 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.223 -4.935 -2.732 1.00 0.00 H new ATOM 67 N ASP A 6 -4.469 -5.191 0.882 1.00 0.00 N ATOM 68 CA ASP A 6 -3.750 -5.313 2.147 1.00 0.00 C ATOM 69 C ASP A 6 -2.254 -5.054 1.965 1.00 0.00 C ATOM 70 O ASP A 6 -1.486 -5.974 1.687 1.00 0.00 O ATOM 71 CB ASP A 6 -3.973 -6.703 2.744 1.00 0.00 C ATOM 72 CG ASP A 6 -3.245 -6.898 4.061 1.00 0.00 C ATOM 73 OD1 ASP A 6 -2.000 -6.787 4.073 1.00 0.00 O ATOM 74 OD2 ASP A 6 -3.918 -7.159 5.079 1.00 0.00 O ATOM 0 H ASP A 6 -5.337 -4.658 0.943 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.141 -4.559 2.831 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.041 -6.861 2.897 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.637 -7.458 2.033 1.00 0.00 H new ATOM 79 N MET A 7 -1.851 -3.798 2.125 1.00 0.00 N ATOM 80 CA MET A 7 -0.449 -3.419 1.981 1.00 0.00 C ATOM 81 C MET A 7 -0.255 -1.933 2.260 1.00 0.00 C ATOM 82 O MET A 7 -1.029 -1.097 1.795 1.00 0.00 O ATOM 83 CB MET A 7 0.051 -3.758 0.574 1.00 0.00 C ATOM 84 CG MET A 7 -0.719 -3.055 -0.532 1.00 0.00 C ATOM 85 SD MET A 7 -0.111 -3.475 -2.176 1.00 0.00 S ATOM 86 CE MET A 7 -1.208 -2.501 -3.203 1.00 0.00 C ATOM 0 H MET A 7 -2.475 -3.025 2.355 1.00 0.00 H new ATOM 0 HA MET A 7 0.131 -3.984 2.710 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.105 -3.491 0.498 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.016 -4.835 0.424 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.774 -3.320 -0.460 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.651 -1.977 -0.388 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.956 -2.655 -4.252 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.239 -2.809 -3.028 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.097 -1.445 -2.954 1.00 0.00 H new ATOM 96 N GLY A 8 0.785 -1.611 3.022 1.00 0.00 N ATOM 97 CA GLY A 8 1.064 -0.225 3.352 1.00 0.00 C ATOM 98 C GLY A 8 2.409 -0.051 4.030 1.00 0.00 C ATOM 99 O GLY A 8 2.490 0.016 5.256 1.00 0.00 O ATOM 0 H GLY A 8 1.440 -2.285 3.417 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.039 0.374 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.279 0.155 4.006 1.00 0.00 H new ATOM 103 N PHE A 9 3.468 0.020 3.230 1.00 0.00 N ATOM 104 CA PHE A 9 4.812 0.183 3.749 1.00 0.00 C ATOM 105 C PHE A 9 5.616 1.185 2.935 1.00 0.00 C ATOM 106 O PHE A 9 5.077 1.888 2.081 1.00 0.00 O ATOM 107 CB PHE A 9 5.529 -1.160 3.804 1.00 0.00 C ATOM 108 CG PHE A 9 5.181 -2.092 2.680 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.289 -1.701 1.356 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.741 -3.371 2.963 1.00 0.00 C ATOM 111 CE1 PHE A 9 4.959 -2.575 0.336 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.411 -4.249 1.949 1.00 0.00 C ATOM 113 CZ PHE A 9 4.520 -3.850 0.633 1.00 0.00 C ATOM 0 H PHE A 9 3.415 -0.034 2.213 1.00 0.00 H new ATOM 0 HA PHE A 9 4.727 0.579 4.761 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.605 -0.985 3.796 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.293 -1.646 4.750 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.634 -0.706 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.654 -3.689 3.992 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.045 -2.260 -0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.068 -5.245 2.186 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.263 -4.533 -0.163 1.00 0.00 H new ATOM 123 N GLY A 10 6.908 1.263 3.234 1.00 0.00 N ATOM 124 CA GLY A 10 7.776 2.206 2.556 1.00 0.00 C ATOM 125 C GLY A 10 8.065 1.865 1.109 1.00 0.00 C ATOM 126 O GLY A 10 8.435 2.741 0.328 1.00 0.00 O ATOM 0 H GLY A 10 7.371 0.687 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.321 3.195 2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.720 2.266 3.098 1.00 0.00 H new ATOM 130 N LEU A 11 7.905 0.602 0.740 1.00 0.00 N ATOM 131 CA LEU A 11 8.165 0.181 -0.635 1.00 0.00 C ATOM 132 C LEU A 11 7.387 1.056 -1.613 1.00 0.00 C ATOM 133 O LEU A 11 7.843 1.325 -2.724 1.00 0.00 O ATOM 134 CB LEU A 11 7.799 -1.296 -0.816 1.00 0.00 C ATOM 135 CG LEU A 11 8.152 -1.913 -2.176 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.978 -3.424 -2.140 1.00 0.00 C ATOM 137 CD2 LEU A 11 7.328 -1.300 -3.300 1.00 0.00 C ATOM 0 H LEU A 11 7.600 -0.145 1.364 1.00 0.00 H new ATOM 0 HA LEU A 11 9.228 0.298 -0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.298 -1.872 -0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.726 -1.407 -0.656 1.00 0.00 H new ATOM 0 HG LEU A 11 9.199 -1.690 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.233 -3.843 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.634 -3.848 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.942 -3.665 -1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.605 -1.761 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.269 -1.471 -3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.519 -0.228 -3.349 1.00 0.00 H new ATOM 148 N PHE A 12 6.215 1.504 -1.183 1.00 0.00 N ATOM 149 CA PHE A 12 5.369 2.361 -2.010 1.00 0.00 C ATOM 150 C PHE A 12 4.641 3.407 -1.167 1.00 0.00 C ATOM 151 O PHE A 12 3.673 4.015 -1.623 1.00 0.00 O ATOM 152 CB PHE A 12 4.358 1.514 -2.794 1.00 0.00 C ATOM 153 CG PHE A 12 3.459 0.668 -1.930 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.575 1.250 -1.030 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.500 -0.714 -2.019 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.755 0.469 -0.241 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.680 -1.498 -1.232 1.00 0.00 C ATOM 158 CZ PHE A 12 1.807 -0.907 -0.342 1.00 0.00 C ATOM 0 H PHE A 12 5.826 1.289 -0.265 1.00 0.00 H new ATOM 0 HA PHE A 12 6.014 2.887 -2.714 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.741 2.176 -3.402 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.901 0.864 -3.480 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.529 2.326 -0.947 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.182 -1.184 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.073 0.934 0.455 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.722 -2.574 -1.313 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.166 -1.519 0.274 1.00 0.00 H new ATOM 168 N ASP A 13 5.111 3.617 0.063 1.00 0.00 N ATOM 169 CA ASP A 13 4.498 4.592 0.963 1.00 0.00 C ATOM 170 C ASP A 13 4.251 5.922 0.254 1.00 0.00 C ATOM 171 O ASP A 13 4.888 6.158 -0.794 1.00 0.00 O ATOM 172 CB ASP A 13 5.385 4.816 2.190 1.00 0.00 C ATOM 173 CG ASP A 13 6.741 5.393 1.827 1.00 0.00 C ATOM 174 OD1 ASP A 13 6.990 5.615 0.623 1.00 0.00 O ATOM 175 OD2 ASP A 13 7.555 5.620 2.747 1.00 0.00 O ATOM 176 OXT ASP A 13 3.425 6.714 0.754 1.00 0.00 O ATOM 0 H ASP A 13 5.913 3.125 0.458 1.00 0.00 H new ATOM 0 HA ASP A 13 3.537 4.190 1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.880 5.490 2.882 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.524 3.869 2.712 1.00 0.00 H new TER 181 ASP A 13