USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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 173 CYS SG : rot 180:sc= -0.226 USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 175 THR OG1 : rot 180:sc= 0 USER MOD Single : A 179 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 184 SER OG : rot 84:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.457 -0.274 1.483 1.00 0.00 N ATOM 32 CA CYS A 173 -1.479 0.490 0.704 1.00 0.00 C ATOM 33 C CYS A 173 -2.923 0.496 1.326 1.00 0.00 C ATOM 34 O CYS A 173 -3.602 1.525 1.271 1.00 0.00 O ATOM 35 CB CYS A 173 -1.383 -0.021 -0.738 1.00 0.00 C ATOM 36 SG CYS A 173 -0.409 0.998 -1.848 1.00 0.00 S ATOM 0 HA CYS A 173 -1.260 1.557 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.956 -1.024 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.391 -0.109 -1.143 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.400 0.463 -3.033 1.00 0.00 H new ATOM 41 N SER A 174 -3.352 -0.611 1.969 1.00 0.00 N ATOM 42 CA SER A 174 -4.576 -0.643 2.830 1.00 0.00 C ATOM 43 C SER A 174 -4.641 0.320 4.067 1.00 0.00 C ATOM 44 O SER A 174 -5.673 0.406 4.739 1.00 0.00 O ATOM 45 CB SER A 174 -4.781 -2.099 3.305 1.00 0.00 C ATOM 46 OG SER A 174 -3.665 -2.597 4.056 1.00 0.00 O ATOM 0 H SER A 174 -2.870 -1.508 1.913 1.00 0.00 H new ATOM 0 HA SER A 174 -5.371 -0.264 2.187 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.680 -2.154 3.918 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.946 -2.740 2.439 1.00 0.00 H new ATOM 0 HG SER A 174 -3.844 -3.519 4.335 1.00 0.00 H new ATOM 52 N THR A 175 -3.551 1.032 4.362 1.00 0.00 N ATOM 53 CA THR A 175 -3.469 2.059 5.439 1.00 0.00 C ATOM 54 C THR A 175 -3.200 3.523 4.913 1.00 0.00 C ATOM 55 O THR A 175 -3.364 4.478 5.674 1.00 0.00 O ATOM 56 CB THR A 175 -2.433 1.611 6.516 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.101 1.640 6.010 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.686 0.204 7.088 1.00 0.00 C ATOM 0 H THR A 175 -2.673 0.919 3.855 1.00 0.00 H new ATOM 0 HA THR A 175 -4.454 2.121 5.901 1.00 0.00 H new ATOM 0 HB THR A 175 -2.560 2.335 7.321 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.478 1.355 6.711 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.922 -0.030 7.829 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.669 0.174 7.558 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.646 -0.529 6.282 1.00 0.00 H new ATOM 66 N CYS A 176 -2.796 3.719 3.637 1.00 0.00 N ATOM 67 CA CYS A 176 -2.598 5.048 3.014 1.00 0.00 C ATOM 68 C CYS A 176 -3.930 5.773 2.614 1.00 0.00 C ATOM 69 O CYS A 176 -4.024 6.993 2.747 1.00 0.00 O ATOM 70 CB CYS A 176 -1.612 4.727 1.867 1.00 0.00 C ATOM 71 SG CYS A 176 -0.055 4.150 2.568 1.00 0.00 S ATOM 0 H CYS A 176 -2.595 2.947 3.002 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.193 5.802 3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.034 3.965 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.443 5.615 1.257 1.00 0.00 H new ATOM 76 N GLU A 177 -4.938 5.029 2.114 1.00 0.00 N ATOM 77 CA GLU A 177 -6.323 5.514 1.840 1.00 0.00 C ATOM 78 C GLU A 177 -6.512 6.800 0.980 1.00 0.00 C ATOM 79 O GLU A 177 -7.278 7.715 1.296 1.00 0.00 O ATOM 80 CB GLU A 177 -7.150 5.484 3.173 1.00 0.00 C ATOM 81 CG GLU A 177 -8.023 4.223 3.397 1.00 0.00 C ATOM 82 CD GLU A 177 -7.254 2.918 3.554 1.00 0.00 C ATOM 83 OE1 GLU A 177 -6.874 2.235 2.608 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.037 2.599 4.857 1.00 0.00 O ATOM 0 H GLU A 177 -4.816 4.044 1.880 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.737 4.801 1.127 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.458 5.577 4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.798 6.360 3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.632 4.376 4.288 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.709 4.122 2.556 1.00 0.00 H new ATOM 92 N GLY A 178 -5.831 6.808 -0.169 1.00 0.00 N ATOM 93 CA GLY A 178 -5.843 7.975 -1.073 1.00 0.00 C ATOM 94 C GLY A 178 -4.730 9.031 -0.898 1.00 0.00 C ATOM 95 O GLY A 178 -4.733 10.032 -1.615 1.00 0.00 O ATOM 0 H GLY A 178 -5.265 6.026 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.797 7.606 -2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.803 8.478 -0.958 1.00 0.00 H new ATOM 99 N ASN A 179 -3.762 8.810 0.012 1.00 0.00 N ATOM 100 CA ASN A 179 -2.585 9.680 0.156 1.00 0.00 C ATOM 101 C ASN A 179 -1.573 9.116 -0.821 1.00 0.00 C ATOM 102 O ASN A 179 -0.960 8.061 -0.616 1.00 0.00 O ATOM 103 CB ASN A 179 -2.009 9.567 1.579 1.00 0.00 C ATOM 104 CG ASN A 179 -1.070 10.703 1.942 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.097 10.726 1.568 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.556 11.689 2.639 1.00 0.00 N ATOM 0 H ASN A 179 -3.776 8.026 0.664 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.829 10.726 -0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.831 9.542 2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.476 8.621 1.673 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.965 12.486 2.876 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.528 11.665 2.948 1.00 0.00 H new ATOM 113 N LEU A 180 -1.402 9.843 -1.900 1.00 0.00 N ATOM 114 CA LEU A 180 -0.603 9.331 -3.001 1.00 0.00 C ATOM 115 C LEU A 180 0.926 9.095 -2.772 1.00 0.00 C ATOM 116 O LEU A 180 1.530 8.265 -3.443 1.00 0.00 O ATOM 117 CB LEU A 180 -0.982 10.249 -4.168 1.00 0.00 C ATOM 118 CG LEU A 180 -2.197 9.863 -5.022 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.574 10.999 -5.986 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.006 8.558 -5.817 1.00 0.00 C ATOM 0 H LEU A 180 -1.794 10.773 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.839 8.283 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.160 11.246 -3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.119 10.322 -4.829 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.007 9.690 -4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.438 10.701 -6.580 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.818 11.895 -5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.734 11.208 -6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.906 8.350 -6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.156 8.664 -6.492 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.821 7.735 -5.127 1.00 0.00 H new ATOM 132 N ALA A 181 1.503 9.803 -1.802 1.00 0.00 N ATOM 133 CA ALA A 181 2.856 9.528 -1.266 1.00 0.00 C ATOM 134 C ALA A 181 2.921 8.229 -0.390 1.00 0.00 C ATOM 135 O ALA A 181 3.790 7.393 -0.623 1.00 0.00 O ATOM 136 CB ALA A 181 3.304 10.757 -0.481 1.00 0.00 C ATOM 0 H ALA A 181 1.046 10.597 -1.353 1.00 0.00 H new ATOM 0 HA ALA A 181 3.533 9.337 -2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.300 10.585 -0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.328 11.623 -1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.605 10.943 0.334 1.00 0.00 H new ATOM 142 N CYS A 182 2.001 8.043 0.584 1.00 0.00 N ATOM 143 CA CYS A 182 1.834 6.754 1.330 1.00 0.00 C ATOM 144 C CYS A 182 1.633 5.510 0.408 1.00 0.00 C ATOM 145 O CYS A 182 2.289 4.473 0.530 1.00 0.00 O ATOM 146 CB CYS A 182 0.749 7.035 2.359 1.00 0.00 C ATOM 147 SG CYS A 182 0.653 5.713 3.574 1.00 0.00 S ATOM 0 H CYS A 182 1.352 8.772 0.881 1.00 0.00 H new ATOM 0 HA CYS A 182 2.744 6.445 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.955 7.980 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.213 7.143 1.858 1.00 0.00 H new ATOM 152 N LEU A 183 0.739 5.696 -0.554 1.00 0.00 N ATOM 153 CA LEU A 183 0.498 4.783 -1.674 1.00 0.00 C ATOM 154 C LEU A 183 1.672 4.545 -2.682 1.00 0.00 C ATOM 155 O LEU A 183 1.778 3.458 -3.249 1.00 0.00 O ATOM 156 CB LEU A 183 -0.737 5.411 -2.327 1.00 0.00 C ATOM 157 CG LEU A 183 -2.106 5.259 -1.670 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.154 5.937 -2.557 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.497 3.775 -1.490 1.00 0.00 C ATOM 0 H LEU A 183 0.136 6.518 -0.581 1.00 0.00 H new ATOM 0 HA LEU A 183 0.373 3.760 -1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.543 6.479 -2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.814 5.003 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.061 5.721 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.138 5.836 -2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.911 6.994 -2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.160 5.464 -3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.478 3.712 -1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.530 3.287 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.759 3.278 -0.860 1.00 0.00 H new ATOM 171 N SER A 184 2.520 5.558 -2.899 1.00 0.00 N ATOM 172 CA SER A 184 3.800 5.404 -3.668 1.00 0.00 C ATOM 173 C SER A 184 4.897 4.552 -2.931 1.00 0.00 C ATOM 174 O SER A 184 5.740 3.942 -3.592 1.00 0.00 O ATOM 175 CB SER A 184 4.363 6.790 -4.060 1.00 0.00 C ATOM 176 OG SER A 184 3.492 7.486 -4.951 1.00 0.00 O ATOM 0 H SER A 184 2.357 6.505 -2.558 1.00 0.00 H new ATOM 0 HA SER A 184 3.542 4.841 -4.565 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.515 7.387 -3.161 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.339 6.666 -4.529 1.00 0.00 H new ATOM 0 HG SER A 184 2.800 7.951 -4.436 1.00 0.00 H new ATOM 182 N LEU A 185 4.908 4.524 -1.582 1.00 0.00 N ATOM 183 CA LEU A 185 5.787 3.605 -0.792 1.00 0.00 C ATOM 184 C LEU A 185 5.327 2.124 -0.851 1.00 0.00 C ATOM 185 O LEU A 185 6.153 1.213 -0.968 1.00 0.00 O ATOM 186 CB LEU A 185 5.913 4.101 0.680 1.00 0.00 C ATOM 187 CG LEU A 185 6.321 5.572 0.925 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.207 5.927 2.416 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.743 5.882 0.429 1.00 0.00 C ATOM 0 H LEU A 185 4.320 5.126 -1.006 1.00 0.00 H new ATOM 0 HA LEU A 185 6.772 3.632 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.953 3.936 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.641 3.466 1.184 1.00 0.00 H new ATOM 0 HG LEU A 185 5.628 6.184 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.499 6.966 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.177 5.788 2.745 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.864 5.279 2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.977 6.928 0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.457 5.246 0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.804 5.692 -0.643 1.00 0.00 H new