USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 14:sc= 0.79 USER MOD Single : A 7 MET CE :methyl 165:sc= -3.09! (180deg=-3.54!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.322 2.001 4.248 1.00 0.00 N ATOM 2 CA GLU A 1 -6.511 1.022 3.478 1.00 0.00 C ATOM 3 C GLU A 1 -6.394 1.462 2.015 1.00 0.00 C ATOM 4 O GLU A 1 -7.396 1.839 1.394 1.00 0.00 O ATOM 5 CB GLU A 1 -7.190 -0.357 3.594 1.00 0.00 C ATOM 6 CG GLU A 1 -6.363 -1.526 3.058 1.00 0.00 C ATOM 7 CD GLU A 1 -7.072 -2.861 3.195 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.159 -3.023 2.599 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.540 -3.745 3.899 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.393 1.690 5.238 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.866 2.935 4.210 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.275 2.063 3.835 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.499 0.965 3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.422 -0.545 4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.139 -0.325 3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.131 -1.349 2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.413 -1.568 3.592 1.00 0.00 H new ATOM 18 N GLU A 2 -5.162 1.408 1.486 1.00 0.00 N ATOM 19 CA GLU A 2 -4.877 1.794 0.102 1.00 0.00 C ATOM 20 C GLU A 2 -4.919 0.585 -0.839 1.00 0.00 C ATOM 21 O GLU A 2 -5.862 0.454 -1.628 1.00 0.00 O ATOM 22 CB GLU A 2 -3.514 2.510 0.018 1.00 0.00 C ATOM 23 CG GLU A 2 -3.457 3.875 0.717 1.00 0.00 C ATOM 24 CD GLU A 2 -3.515 3.803 2.240 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.605 3.196 2.842 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.471 4.355 2.824 1.00 0.00 O ATOM 0 H GLU A 2 -4.341 1.097 2.005 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.655 2.485 -0.223 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.753 1.863 0.454 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.255 2.645 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.538 4.382 0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.286 4.487 0.362 1.00 0.00 H new ATOM 33 N SER A 3 -3.891 -0.302 -0.751 1.00 0.00 N ATOM 34 CA SER A 3 -3.780 -1.529 -1.586 1.00 0.00 C ATOM 35 C SER A 3 -3.888 -1.253 -3.094 1.00 0.00 C ATOM 36 O SER A 3 -3.945 -2.194 -3.899 1.00 0.00 O ATOM 37 CB SER A 3 -4.812 -2.580 -1.161 1.00 0.00 C ATOM 38 OG SER A 3 -6.132 -2.072 -1.252 1.00 0.00 O ATOM 0 H SER A 3 -3.116 -0.186 -0.098 1.00 0.00 H new ATOM 0 HA SER A 3 -2.777 -1.919 -1.411 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.716 -3.463 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.612 -2.896 -0.137 1.00 0.00 H new ATOM 0 HG SER A 3 -6.127 -1.240 -1.770 1.00 0.00 H new ATOM 44 N ASP A 4 -3.882 0.039 -3.466 1.00 0.00 N ATOM 45 CA ASP A 4 -3.949 0.447 -4.873 1.00 0.00 C ATOM 46 C ASP A 4 -2.561 0.333 -5.507 1.00 0.00 C ATOM 47 O ASP A 4 -2.363 0.673 -6.682 1.00 0.00 O ATOM 48 CB ASP A 4 -4.513 1.879 -5.001 1.00 0.00 C ATOM 49 CG ASP A 4 -3.735 2.923 -4.207 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.689 2.818 -2.963 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.173 3.845 -4.835 1.00 0.00 O ATOM 0 H ASP A 4 -3.831 0.817 -2.808 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.628 -0.217 -5.407 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.516 2.165 -6.053 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.550 1.882 -4.667 1.00 0.00 H new ATOM 56 N ASP A 5 -1.616 -0.163 -4.693 1.00 0.00 N ATOM 57 CA ASP A 5 -0.226 -0.358 -5.110 1.00 0.00 C ATOM 58 C ASP A 5 0.236 -1.776 -4.777 1.00 0.00 C ATOM 59 O ASP A 5 0.516 -2.570 -5.683 1.00 0.00 O ATOM 60 CB ASP A 5 0.683 0.675 -4.426 1.00 0.00 C ATOM 61 CG ASP A 5 0.322 2.108 -4.785 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.426 2.475 -5.978 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.066 2.865 -3.870 1.00 0.00 O ATOM 0 H ASP A 5 -1.798 -0.439 -3.728 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.163 -0.218 -6.189 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.619 0.549 -3.345 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.718 0.484 -4.708 1.00 0.00 H new ATOM 68 N ASP A 6 0.297 -2.080 -3.467 1.00 0.00 N ATOM 69 CA ASP A 6 0.706 -3.396 -2.967 1.00 0.00 C ATOM 70 C ASP A 6 -0.050 -3.712 -1.678 1.00 0.00 C ATOM 71 O ASP A 6 -0.724 -4.744 -1.583 1.00 0.00 O ATOM 72 CB ASP A 6 2.234 -3.441 -2.730 1.00 0.00 C ATOM 73 CG ASP A 6 2.763 -4.832 -2.390 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.362 -5.388 -1.343 1.00 0.00 O ATOM 75 OD2 ASP A 6 3.579 -5.362 -3.174 1.00 0.00 O ATOM 0 H ASP A 6 0.063 -1.416 -2.729 1.00 0.00 H new ATOM 0 HA ASP A 6 0.462 -4.150 -3.715 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.742 -3.077 -3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.487 -2.758 -1.919 1.00 0.00 H new ATOM 80 N MET A 7 0.078 -2.803 -0.705 1.00 0.00 N ATOM 81 CA MET A 7 -0.575 -2.934 0.602 1.00 0.00 C ATOM 82 C MET A 7 -1.371 -1.681 0.950 1.00 0.00 C ATOM 83 O MET A 7 -1.332 -0.689 0.216 1.00 0.00 O ATOM 84 CB MET A 7 0.463 -3.182 1.698 1.00 0.00 C ATOM 85 CG MET A 7 1.242 -4.495 1.580 1.00 0.00 C ATOM 86 SD MET A 7 0.361 -5.951 2.211 1.00 0.00 S ATOM 87 CE MET A 7 -0.849 -6.298 0.934 1.00 0.00 C ATOM 0 H MET A 7 0.637 -1.956 -0.802 1.00 0.00 H new ATOM 0 HA MET A 7 -1.257 -3.782 0.541 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.174 -2.356 1.695 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.042 -3.164 2.664 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.491 -4.662 0.532 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.184 -4.394 2.119 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.253 -7.300 1.079 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.657 -5.569 0.991 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.373 -6.237 -0.045 1.00 0.00 H new ATOM 97 N GLY A 8 -2.078 -1.739 2.090 1.00 0.00 N ATOM 98 CA GLY A 8 -2.872 -0.612 2.559 1.00 0.00 C ATOM 99 C GLY A 8 -2.046 0.371 3.367 1.00 0.00 C ATOM 100 O GLY A 8 -2.580 1.078 4.230 1.00 0.00 O ATOM 0 H GLY A 8 -2.110 -2.558 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.312 -0.098 1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.697 -0.979 3.169 1.00 0.00 H new ATOM 104 N PHE A 9 -0.736 0.397 3.074 1.00 0.00 N ATOM 105 CA PHE A 9 0.220 1.269 3.741 1.00 0.00 C ATOM 106 C PHE A 9 0.338 2.616 3.022 1.00 0.00 C ATOM 107 O PHE A 9 -0.197 3.624 3.497 1.00 0.00 O ATOM 108 CB PHE A 9 1.578 0.550 3.811 1.00 0.00 C ATOM 109 CG PHE A 9 1.622 -0.666 4.725 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.623 -1.642 4.717 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.685 -0.829 5.593 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.694 -2.738 5.555 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.761 -1.924 6.434 1.00 0.00 C ATOM 114 CZ PHE A 9 1.764 -2.879 6.415 1.00 0.00 C ATOM 0 H PHE A 9 -0.315 -0.196 2.359 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.127 1.483 4.752 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.858 0.238 2.805 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.332 1.263 4.145 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.217 -1.538 4.046 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.470 -0.088 5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.087 -3.484 5.537 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.600 -2.032 7.105 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.821 -3.734 7.072 1.00 0.00 H new ATOM 124 N GLY A 10 1.031 2.617 1.881 1.00 0.00 N ATOM 125 CA GLY A 10 1.205 3.838 1.099 1.00 0.00 C ATOM 126 C GLY A 10 2.267 3.705 0.025 1.00 0.00 C ATOM 127 O GLY A 10 3.421 4.089 0.243 1.00 0.00 O ATOM 0 H GLY A 10 1.477 1.791 1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.256 4.103 0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.472 4.657 1.767 1.00 0.00 H new ATOM 131 N LEU A 11 1.864 3.171 -1.151 1.00 0.00 N ATOM 132 CA LEU A 11 2.751 2.973 -2.320 1.00 0.00 C ATOM 133 C LEU A 11 3.980 2.099 -1.989 1.00 0.00 C ATOM 134 O LEU A 11 5.100 2.370 -2.446 1.00 0.00 O ATOM 135 CB LEU A 11 3.172 4.342 -2.902 1.00 0.00 C ATOM 136 CG LEU A 11 2.045 5.203 -3.519 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.020 5.667 -2.481 1.00 0.00 C ATOM 138 CD2 LEU A 11 2.645 6.404 -4.217 1.00 0.00 C ATOM 0 H LEU A 11 0.906 2.863 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 11 2.186 2.427 -3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.647 4.919 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.928 4.170 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 11 1.515 4.575 -4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.253 6.267 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.557 4.798 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.519 6.267 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.848 7.008 -4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.203 7.002 -3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.316 6.068 -5.007 1.00 0.00 H new ATOM 149 N PHE A 12 3.738 1.036 -1.200 1.00 0.00 N ATOM 150 CA PHE A 12 4.780 0.085 -0.793 1.00 0.00 C ATOM 151 C PHE A 12 4.966 -1.016 -1.836 1.00 0.00 C ATOM 152 O PHE A 12 4.187 -1.110 -2.791 1.00 0.00 O ATOM 153 CB PHE A 12 4.420 -0.535 0.573 1.00 0.00 C ATOM 154 CG PHE A 12 4.539 0.396 1.767 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.126 1.721 1.716 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.069 -0.077 2.951 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.244 2.548 2.813 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.190 0.744 4.057 1.00 0.00 C ATOM 159 CZ PHE A 12 4.777 2.059 3.987 1.00 0.00 C ATOM 0 H PHE A 12 2.814 0.815 -0.829 1.00 0.00 H new ATOM 0 HA PHE A 12 5.721 0.629 -0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.396 -0.906 0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.065 -1.398 0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.705 2.111 0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.394 -1.105 3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.920 3.576 2.753 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.607 0.357 4.975 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.871 2.703 4.849 1.00 0.00 H new ATOM 169 N ASP A 13 6.007 -1.836 -1.636 1.00 0.00 N ATOM 170 CA ASP A 13 6.330 -2.942 -2.540 1.00 0.00 C ATOM 171 C ASP A 13 6.073 -4.283 -1.848 1.00 0.00 C ATOM 172 O ASP A 13 5.888 -4.284 -0.613 1.00 0.00 O ATOM 173 CB ASP A 13 7.799 -2.834 -2.997 1.00 0.00 C ATOM 174 CG ASP A 13 8.181 -3.832 -4.088 1.00 0.00 C ATOM 175 OD1 ASP A 13 7.601 -3.762 -5.195 1.00 0.00 O ATOM 176 OD2 ASP A 13 9.060 -4.680 -3.831 1.00 0.00 O ATOM 177 OXT ASP A 13 6.058 -5.317 -2.549 1.00 0.00 O ATOM 0 H ASP A 13 6.645 -1.750 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 13 5.688 -2.884 -3.419 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.983 -1.823 -3.362 1.00 0.00 H new ATOM 0 HB3 ASP A 13 8.450 -2.985 -2.136 1.00 0.00 H new TER 182 ASP A 13