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= -0.567 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 60:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.556 -0.461 1.456 1.00 0.00 N ATOM 32 CA CYS A 173 -1.505 0.464 0.759 1.00 0.00 C ATOM 33 C CYS A 173 -2.934 0.639 1.388 1.00 0.00 C ATOM 34 O CYS A 173 -3.513 1.727 1.294 1.00 0.00 O ATOM 35 CB CYS A 173 -1.482 0.053 -0.719 1.00 0.00 C ATOM 36 SG CYS A 173 -0.526 1.121 -1.799 1.00 0.00 S ATOM 0 HA CYS A 173 -1.160 1.490 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.084 -0.959 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.508 0.019 -1.085 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.582 0.669 -3.017 1.00 0.00 H new ATOM 41 N SER A 174 -3.463 -0.394 2.069 1.00 0.00 N ATOM 42 CA SER A 174 -4.682 -0.270 2.931 1.00 0.00 C ATOM 43 C SER A 174 -4.673 0.833 4.043 1.00 0.00 C ATOM 44 O SER A 174 -5.722 1.340 4.443 1.00 0.00 O ATOM 45 CB SER A 174 -4.998 -1.659 3.535 1.00 0.00 C ATOM 46 OG SER A 174 -3.975 -2.116 4.425 1.00 0.00 O ATOM 0 H SER A 174 -3.071 -1.336 2.047 1.00 0.00 H new ATOM 0 HA SER A 174 -5.467 0.082 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.946 -1.611 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.123 -2.382 2.729 1.00 0.00 H new ATOM 0 HG SER A 174 -4.220 -2.995 4.782 1.00 0.00 H new ATOM 52 N THR A 175 -3.479 1.181 4.524 1.00 0.00 N ATOM 53 CA THR A 175 -3.248 2.236 5.551 1.00 0.00 C ATOM 54 C THR A 175 -3.013 3.674 4.961 1.00 0.00 C ATOM 55 O THR A 175 -3.284 4.667 5.640 1.00 0.00 O ATOM 56 CB THR A 175 -2.099 1.751 6.491 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.827 1.847 5.854 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.251 0.295 6.983 1.00 0.00 C ATOM 0 H THR A 175 -2.616 0.736 4.213 1.00 0.00 H new ATOM 0 HA THR A 175 -4.162 2.366 6.130 1.00 0.00 H new ATOM 0 HB THR A 175 -2.167 2.417 7.351 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.129 1.538 6.469 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.411 0.040 7.630 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.182 0.195 7.541 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.267 -0.379 6.126 1.00 0.00 H new ATOM 66 N CYS A 176 -2.505 3.796 3.715 1.00 0.00 N ATOM 67 CA CYS A 176 -2.383 5.079 2.990 1.00 0.00 C ATOM 68 C CYS A 176 -3.761 5.653 2.520 1.00 0.00 C ATOM 69 O CYS A 176 -3.992 6.858 2.621 1.00 0.00 O ATOM 70 CB CYS A 176 -1.394 4.734 1.863 1.00 0.00 C ATOM 71 SG CYS A 176 0.176 4.211 2.584 1.00 0.00 S ATOM 0 H CYS A 176 -2.165 2.998 3.179 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.020 5.902 3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.802 3.941 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.241 5.601 1.220 1.00 0.00 H new ATOM 76 N GLU A 177 -4.654 4.785 2.000 1.00 0.00 N ATOM 77 CA GLU A 177 -6.083 5.080 1.701 1.00 0.00 C ATOM 78 C GLU A 177 -6.462 6.370 0.919 1.00 0.00 C ATOM 79 O GLU A 177 -7.407 7.097 1.234 1.00 0.00 O ATOM 80 CB GLU A 177 -6.914 4.825 2.991 1.00 0.00 C ATOM 81 CG GLU A 177 -6.747 5.798 4.191 1.00 0.00 C ATOM 82 CD GLU A 177 -7.579 5.421 5.411 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.667 5.916 5.683 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.977 4.468 6.172 1.00 0.00 O ATOM 0 H GLU A 177 -4.398 3.826 1.767 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.355 4.380 0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.967 4.824 2.711 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.677 3.821 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.695 5.831 4.476 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.022 6.803 3.872 1.00 0.00 H new ATOM 92 N GLY A 178 -5.728 6.576 -0.173 1.00 0.00 N ATOM 93 CA GLY A 178 -5.865 7.788 -1.002 1.00 0.00 C ATOM 94 C GLY A 178 -4.771 8.871 -0.865 1.00 0.00 C ATOM 95 O GLY A 178 -4.808 9.852 -1.609 1.00 0.00 O ATOM 0 H GLY A 178 -5.026 5.918 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.904 7.479 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.825 8.248 -0.770 1.00 0.00 H new ATOM 99 N ASN A 179 -3.787 8.704 0.040 1.00 0.00 N ATOM 100 CA ASN A 179 -2.637 9.623 0.148 1.00 0.00 C ATOM 101 C ASN A 179 -1.607 9.117 -0.846 1.00 0.00 C ATOM 102 O ASN A 179 -0.943 8.095 -0.645 1.00 0.00 O ATOM 103 CB ASN A 179 -2.024 9.545 1.560 1.00 0.00 C ATOM 104 CG ASN A 179 -1.139 10.732 1.902 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.011 10.821 1.490 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.652 11.685 2.625 1.00 0.00 N ATOM 0 H ASN A 179 -3.766 7.936 0.711 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.941 10.652 -0.044 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.828 9.478 2.293 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.439 8.629 1.643 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.096 12.510 2.850 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.610 11.607 2.966 1.00 0.00 H new ATOM 113 N LEU A 180 -1.450 9.862 -1.914 1.00 0.00 N ATOM 114 CA LEU A 180 -0.630 9.388 -3.021 1.00 0.00 C ATOM 115 C LEU A 180 0.904 9.177 -2.803 1.00 0.00 C ATOM 116 O LEU A 180 1.531 8.373 -3.490 1.00 0.00 O ATOM 117 CB LEU A 180 -1.025 10.316 -4.175 1.00 0.00 C ATOM 118 CG LEU A 180 -2.206 9.892 -5.057 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.596 11.013 -6.033 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.958 8.593 -5.846 1.00 0.00 C ATOM 0 H LEU A 180 -1.867 10.783 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.842 8.336 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.255 11.295 -3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.154 10.441 -4.818 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.025 9.696 -4.365 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.436 10.686 -6.646 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.882 11.902 -5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.747 11.248 -6.675 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.837 8.358 -6.446 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.096 8.724 -6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.765 7.776 -5.151 1.00 0.00 H new ATOM 132 N ALA A 181 1.460 9.880 -1.822 1.00 0.00 N ATOM 133 CA ALA A 181 2.824 9.639 -1.302 1.00 0.00 C ATOM 134 C ALA A 181 2.935 8.356 -0.414 1.00 0.00 C ATOM 135 O ALA A 181 3.834 7.548 -0.636 1.00 0.00 O ATOM 136 CB ALA A 181 3.257 10.878 -0.530 1.00 0.00 C ATOM 0 H ALA A 181 0.979 10.646 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 181 3.487 9.456 -2.148 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.262 10.728 -0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.255 11.741 -1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.565 11.054 0.294 1.00 0.00 H new ATOM 142 N CYS A 182 2.026 8.158 0.567 1.00 0.00 N ATOM 143 CA CYS A 182 1.906 6.873 1.320 1.00 0.00 C ATOM 144 C CYS A 182 1.686 5.634 0.397 1.00 0.00 C ATOM 145 O CYS A 182 2.346 4.599 0.507 1.00 0.00 O ATOM 146 CB CYS A 182 0.850 7.124 2.388 1.00 0.00 C ATOM 147 SG CYS A 182 0.826 5.794 3.597 1.00 0.00 S ATOM 0 H CYS A 182 1.359 8.871 0.862 1.00 0.00 H new ATOM 0 HA CYS A 182 2.838 6.588 1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.052 8.071 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.131 7.213 1.921 1.00 0.00 H new ATOM 152 N LEU A 183 0.768 5.807 -0.547 1.00 0.00 N ATOM 153 CA LEU A 183 0.517 4.886 -1.658 1.00 0.00 C ATOM 154 C LEU A 183 1.706 4.622 -2.639 1.00 0.00 C ATOM 155 O LEU A 183 1.848 3.509 -3.140 1.00 0.00 O ATOM 156 CB LEU A 183 -0.712 5.495 -2.332 1.00 0.00 C ATOM 157 CG LEU A 183 -2.088 5.357 -1.679 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.117 6.029 -2.598 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.503 3.882 -1.491 1.00 0.00 C ATOM 0 H LEU A 183 0.154 6.621 -0.564 1.00 0.00 H new ATOM 0 HA LEU A 183 0.366 3.871 -1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.518 6.560 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.782 5.063 -3.330 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.045 5.822 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.110 5.945 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.862 7.082 -2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.111 5.538 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.487 3.838 -1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.540 3.388 -2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.776 3.378 -0.854 1.00 0.00 H new ATOM 171 N SER A 184 2.546 5.636 -2.884 1.00 0.00 N ATOM 172 CA SER A 184 3.847 5.458 -3.611 1.00 0.00 C ATOM 173 C SER A 184 4.904 4.577 -2.842 1.00 0.00 C ATOM 174 O SER A 184 5.743 3.936 -3.479 1.00 0.00 O ATOM 175 CB SER A 184 4.442 6.835 -3.987 1.00 0.00 C ATOM 176 OG SER A 184 3.595 7.556 -4.883 1.00 0.00 O ATOM 0 H SER A 184 2.363 6.597 -2.596 1.00 0.00 H new ATOM 0 HA SER A 184 3.613 4.899 -4.517 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.597 7.423 -3.082 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.420 6.694 -4.447 1.00 0.00 H new ATOM 0 HG SER A 184 2.721 7.699 -4.463 1.00 0.00 H new ATOM 182 N LEU A 185 4.878 4.548 -1.492 1.00 0.00 N ATOM 183 CA LEU A 185 5.705 3.594 -0.678 1.00 0.00 C ATOM 184 C LEU A 185 5.215 2.118 -0.736 1.00 0.00 C ATOM 185 O LEU A 185 6.017 1.181 -0.665 1.00 0.00 O ATOM 186 CB LEU A 185 5.780 4.058 0.810 1.00 0.00 C ATOM 187 CG LEU A 185 6.134 5.533 1.104 1.00 0.00 C ATOM 188 CD1 LEU A 185 5.999 5.837 2.604 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.545 5.912 0.628 1.00 0.00 C ATOM 0 H LEU A 185 4.297 5.170 -0.930 1.00 0.00 H new ATOM 0 HA LEU A 185 6.696 3.613 -1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.815 3.850 1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.516 3.433 1.316 1.00 0.00 H new ATOM 0 HG LEU A 185 5.423 6.137 0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.253 6.881 2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 185 4.973 5.652 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.675 5.194 3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.739 6.959 0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.280 5.286 1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.619 5.760 -0.449 1.00 0.00 H new