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= -3.09! 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=-1.5!) USER MOD Single : A 184 SER OG : rot 55:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.632 -0.092 1.220 1.00 0.00 N ATOM 32 CA CYS A 173 -1.678 0.656 0.474 1.00 0.00 C ATOM 33 C CYS A 173 -3.117 0.621 1.088 1.00 0.00 C ATOM 34 O CYS A 173 -3.799 1.651 1.062 1.00 0.00 O ATOM 35 CB CYS A 173 -1.526 0.263 -0.993 1.00 0.00 C ATOM 36 SG CYS A 173 -0.637 1.510 -1.923 1.00 0.00 S ATOM 0 HA CYS A 173 -1.518 1.730 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.998 -0.688 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.512 0.114 -1.434 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.530 1.133 -3.162 1.00 0.00 H new ATOM 41 N SER A 174 -3.543 -0.500 1.706 1.00 0.00 N ATOM 42 CA SER A 174 -4.768 -0.517 2.565 1.00 0.00 C ATOM 43 C SER A 174 -4.780 0.424 3.823 1.00 0.00 C ATOM 44 O SER A 174 -5.824 0.630 4.442 1.00 0.00 O ATOM 45 CB SER A 174 -5.054 -1.966 3.015 1.00 0.00 C ATOM 46 OG SER A 174 -4.100 -2.446 3.970 1.00 0.00 O ATOM 0 H SER A 174 -3.070 -1.401 1.634 1.00 0.00 H new ATOM 0 HA SER A 174 -5.547 -0.109 1.921 1.00 0.00 H new ATOM 0 HB2 SER A 174 -6.053 -2.017 3.448 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.050 -2.620 2.143 1.00 0.00 H new ATOM 0 HG SER A 174 -4.326 -3.365 4.224 1.00 0.00 H new ATOM 52 N THR A 175 -3.608 0.934 4.218 1.00 0.00 N ATOM 53 CA THR A 175 -3.424 1.881 5.351 1.00 0.00 C ATOM 54 C THR A 175 -3.118 3.362 4.904 1.00 0.00 C ATOM 55 O THR A 175 -3.378 4.287 5.676 1.00 0.00 O ATOM 56 CB THR A 175 -2.380 1.292 6.352 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.050 1.316 5.834 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.673 -0.158 6.787 1.00 0.00 C ATOM 0 H THR A 175 -2.731 0.700 3.753 1.00 0.00 H new ATOM 0 HA THR A 175 -4.377 1.977 5.872 1.00 0.00 H new ATOM 0 HB THR A 175 -2.468 1.948 7.218 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.434 0.939 6.497 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.902 -0.492 7.481 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.646 -0.201 7.276 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.678 -0.807 5.911 1.00 0.00 H new ATOM 66 N CYS A 176 -2.585 3.610 3.683 1.00 0.00 N ATOM 67 CA CYS A 176 -2.413 4.967 3.102 1.00 0.00 C ATOM 68 C CYS A 176 -3.779 5.648 2.729 1.00 0.00 C ATOM 69 O CYS A 176 -3.963 6.844 2.960 1.00 0.00 O ATOM 70 CB CYS A 176 -1.448 4.723 1.917 1.00 0.00 C ATOM 71 SG CYS A 176 0.143 4.150 2.538 1.00 0.00 S ATOM 0 H CYS A 176 -2.258 2.866 3.066 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.000 5.695 3.801 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.871 3.984 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.317 5.643 1.347 1.00 0.00 H new ATOM 76 N GLU A 177 -4.712 4.876 2.135 1.00 0.00 N ATOM 77 CA GLU A 177 -6.130 5.252 1.886 1.00 0.00 C ATOM 78 C GLU A 177 -6.434 6.598 1.167 1.00 0.00 C ATOM 79 O GLU A 177 -7.282 7.399 1.570 1.00 0.00 O ATOM 80 CB GLU A 177 -6.964 5.037 3.191 1.00 0.00 C ATOM 81 CG GLU A 177 -7.065 3.589 3.739 1.00 0.00 C ATOM 82 CD GLU A 177 -7.806 2.598 2.841 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.292 2.010 1.895 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.108 2.443 3.203 1.00 0.00 O ATOM 0 H GLU A 177 -4.496 3.937 1.801 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.454 4.565 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.536 5.665 3.973 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.975 5.400 3.009 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.057 3.213 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.564 3.619 4.707 1.00 0.00 H new ATOM 92 N GLY A 178 -5.752 6.785 0.037 1.00 0.00 N ATOM 93 CA GLY A 178 -5.865 8.025 -0.757 1.00 0.00 C ATOM 94 C GLY A 178 -4.728 9.062 -0.646 1.00 0.00 C ATOM 95 O GLY A 178 -4.767 10.068 -1.356 1.00 0.00 O ATOM 0 H GLY A 178 -5.111 6.096 -0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.958 7.743 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.795 8.518 -0.476 1.00 0.00 H new ATOM 99 N ASN A 179 -3.706 8.829 0.199 1.00 0.00 N ATOM 100 CA ASN A 179 -2.522 9.700 0.277 1.00 0.00 C ATOM 101 C ASN A 179 -1.544 9.171 -0.758 1.00 0.00 C ATOM 102 O ASN A 179 -0.889 8.137 -0.585 1.00 0.00 O ATOM 103 CB ASN A 179 -1.873 9.583 1.670 1.00 0.00 C ATOM 104 CG ASN A 179 -0.957 10.747 2.007 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.189 10.813 1.581 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.440 11.710 2.738 1.00 0.00 N ATOM 0 H ASN A 179 -3.679 8.037 0.842 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.789 10.742 0.103 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.657 9.517 2.424 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.303 8.655 1.721 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.863 12.522 2.957 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.395 11.652 3.091 1.00 0.00 H new ATOM 113 N LEU A 180 -1.432 9.906 -1.841 1.00 0.00 N ATOM 114 CA LEU A 180 -0.643 9.431 -2.972 1.00 0.00 C ATOM 115 C LEU A 180 0.892 9.213 -2.782 1.00 0.00 C ATOM 116 O LEU A 180 1.494 8.383 -3.459 1.00 0.00 O ATOM 117 CB LEU A 180 -1.055 10.373 -4.115 1.00 0.00 C ATOM 118 CG LEU A 180 -2.237 9.939 -4.988 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.682 11.075 -5.921 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.959 8.672 -5.819 1.00 0.00 C ATOM 0 H LEU A 180 -1.866 10.820 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.871 8.384 -3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.293 11.345 -3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.191 10.516 -4.763 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.038 9.697 -4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.522 10.739 -6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.986 11.936 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.854 11.357 -6.571 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.840 8.425 -6.412 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.113 8.851 -6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.727 7.842 -5.151 1.00 0.00 H new ATOM 132 N ALA A 181 1.475 9.933 -1.825 1.00 0.00 N ATOM 133 CA ALA A 181 2.838 9.678 -1.317 1.00 0.00 C ATOM 134 C ALA A 181 2.938 8.331 -0.514 1.00 0.00 C ATOM 135 O ALA A 181 3.763 7.490 -0.860 1.00 0.00 O ATOM 136 CB ALA A 181 3.235 10.911 -0.497 1.00 0.00 C ATOM 0 H ALA A 181 1.015 10.721 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 181 3.541 9.538 -2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.239 10.774 -0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.217 11.794 -1.136 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.532 11.043 0.325 1.00 0.00 H new ATOM 142 N CYS A 182 2.072 8.098 0.499 1.00 0.00 N ATOM 143 CA CYS A 182 1.959 6.791 1.221 1.00 0.00 C ATOM 144 C CYS A 182 1.712 5.560 0.300 1.00 0.00 C ATOM 145 O CYS A 182 2.440 4.566 0.327 1.00 0.00 O ATOM 146 CB CYS A 182 0.940 7.042 2.327 1.00 0.00 C ATOM 147 SG CYS A 182 0.908 5.697 3.521 1.00 0.00 S ATOM 0 H CYS A 182 1.426 8.807 0.846 1.00 0.00 H new ATOM 0 HA CYS A 182 2.907 6.480 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.179 7.975 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.051 7.163 1.888 1.00 0.00 H new ATOM 152 N LEU A 183 0.704 5.703 -0.551 1.00 0.00 N ATOM 153 CA LEU A 183 0.381 4.775 -1.646 1.00 0.00 C ATOM 154 C LEU A 183 1.513 4.504 -2.707 1.00 0.00 C ATOM 155 O LEU A 183 1.576 3.413 -3.271 1.00 0.00 O ATOM 156 CB LEU A 183 -0.823 5.490 -2.292 1.00 0.00 C ATOM 157 CG LEU A 183 -2.202 5.479 -1.626 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.185 6.267 -2.508 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.768 4.057 -1.461 1.00 0.00 C ATOM 0 H LEU A 183 0.062 6.494 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 183 0.209 3.768 -1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.541 6.535 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.947 5.067 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.085 5.922 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.171 6.266 -2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.835 7.294 -2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.246 5.800 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.747 4.108 -0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.866 3.588 -2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.093 3.466 -0.842 1.00 0.00 H new ATOM 171 N SER A 184 2.363 5.503 -3.000 1.00 0.00 N ATOM 172 CA SER A 184 3.580 5.320 -3.861 1.00 0.00 C ATOM 173 C SER A 184 4.719 4.467 -3.195 1.00 0.00 C ATOM 174 O SER A 184 5.379 3.681 -3.878 1.00 0.00 O ATOM 175 CB SER A 184 4.122 6.692 -4.329 1.00 0.00 C ATOM 176 OG SER A 184 3.185 7.377 -5.160 1.00 0.00 O ATOM 0 H SER A 184 2.242 6.457 -2.659 1.00 0.00 H new ATOM 0 HA SER A 184 3.251 4.742 -4.724 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.354 7.307 -3.459 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.054 6.547 -4.875 1.00 0.00 H new ATOM 0 HG SER A 184 2.329 7.460 -4.689 1.00 0.00 H new ATOM 182 N LEU A 185 4.964 4.630 -1.881 1.00 0.00 N ATOM 183 CA LEU A 185 5.904 3.755 -1.102 1.00 0.00 C ATOM 184 C LEU A 185 5.451 2.289 -0.825 1.00 0.00 C ATOM 185 O LEU A 185 6.273 1.425 -0.499 1.00 0.00 O ATOM 186 CB LEU A 185 6.203 4.431 0.275 1.00 0.00 C ATOM 187 CG LEU A 185 6.573 5.930 0.343 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.729 6.386 1.802 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.845 6.267 -0.449 1.00 0.00 C ATOM 0 H LEU A 185 4.527 5.361 -1.320 1.00 0.00 H new ATOM 0 HA LEU A 185 6.775 3.665 -1.751 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.324 4.287 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.019 3.876 0.737 1.00 0.00 H new ATOM 0 HG LEU A 185 5.749 6.471 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.990 7.444 1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.790 6.231 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.518 5.807 2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.055 7.333 -0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.685 5.699 -0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.700 6.008 -1.498 1.00 0.00 H new