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= -4.13! 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=-1.1!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.517 -0.166 1.338 1.00 0.00 N ATOM 32 CA CYS A 173 -1.558 0.636 0.631 1.00 0.00 C ATOM 33 C CYS A 173 -2.999 0.633 1.253 1.00 0.00 C ATOM 34 O CYS A 173 -3.677 1.665 1.216 1.00 0.00 O ATOM 35 CB CYS A 173 -1.471 0.266 -0.849 1.00 0.00 C ATOM 36 SG CYS A 173 -0.617 1.533 -1.776 1.00 0.00 S ATOM 0 HA CYS A 173 -1.336 1.695 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.950 -0.685 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.474 0.128 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.557 1.189 -3.028 1.00 0.00 H new ATOM 41 N SER A 174 -3.432 -0.485 1.866 1.00 0.00 N ATOM 42 CA SER A 174 -4.660 -0.530 2.722 1.00 0.00 C ATOM 43 C SER A 174 -4.765 0.474 3.922 1.00 0.00 C ATOM 44 O SER A 174 -5.856 0.718 4.439 1.00 0.00 O ATOM 45 CB SER A 174 -4.821 -1.980 3.234 1.00 0.00 C ATOM 46 OG SER A 174 -3.712 -2.403 4.039 1.00 0.00 O ATOM 0 H SER A 174 -2.953 -1.383 1.791 1.00 0.00 H new ATOM 0 HA SER A 174 -5.467 -0.197 2.069 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.739 -2.057 3.816 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.926 -2.653 2.383 1.00 0.00 H new ATOM 0 HG SER A 174 -3.859 -3.324 4.341 1.00 0.00 H new ATOM 52 N THR A 175 -3.631 1.038 4.344 1.00 0.00 N ATOM 53 CA THR A 175 -3.534 2.053 5.431 1.00 0.00 C ATOM 54 C THR A 175 -3.245 3.516 4.926 1.00 0.00 C ATOM 55 O THR A 175 -3.510 4.471 5.659 1.00 0.00 O ATOM 56 CB THR A 175 -2.505 1.562 6.495 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.174 1.596 5.987 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.770 0.134 7.016 1.00 0.00 C ATOM 0 H THR A 175 -2.724 0.805 3.938 1.00 0.00 H new ATOM 0 HA THR A 175 -4.517 2.137 5.895 1.00 0.00 H new ATOM 0 HB THR A 175 -2.626 2.257 7.326 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.552 1.284 6.677 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.011 -0.132 7.752 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.755 0.093 7.480 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.731 -0.570 6.184 1.00 0.00 H new ATOM 66 N CYS A 176 -2.707 3.712 3.700 1.00 0.00 N ATOM 67 CA CYS A 176 -2.531 5.044 3.071 1.00 0.00 C ATOM 68 C CYS A 176 -3.892 5.705 2.651 1.00 0.00 C ATOM 69 O CYS A 176 -4.081 6.906 2.846 1.00 0.00 O ATOM 70 CB CYS A 176 -1.540 4.752 1.922 1.00 0.00 C ATOM 71 SG CYS A 176 0.024 4.166 2.599 1.00 0.00 S ATOM 0 H CYS A 176 -2.380 2.944 3.114 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.137 5.806 3.743 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.959 4.003 1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.376 5.654 1.332 1.00 0.00 H new ATOM 76 N GLU A 177 -4.813 4.916 2.060 1.00 0.00 N ATOM 77 CA GLU A 177 -6.228 5.289 1.776 1.00 0.00 C ATOM 78 C GLU A 177 -6.519 6.630 1.042 1.00 0.00 C ATOM 79 O GLU A 177 -7.390 7.422 1.410 1.00 0.00 O ATOM 80 CB GLU A 177 -7.082 5.077 3.069 1.00 0.00 C ATOM 81 CG GLU A 177 -7.217 3.624 3.598 1.00 0.00 C ATOM 82 CD GLU A 177 -8.004 2.669 2.702 1.00 0.00 C ATOM 83 OE1 GLU A 177 -9.216 2.503 2.774 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.213 2.027 1.801 1.00 0.00 O ATOM 0 H GLU A 177 -4.592 3.968 1.754 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.540 4.602 0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.651 5.687 3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.084 5.462 2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.217 3.215 3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.697 3.655 4.576 1.00 0.00 H new ATOM 92 N GLY A 178 -5.797 6.817 -0.062 1.00 0.00 N ATOM 93 CA GLY A 178 -5.882 8.055 -0.861 1.00 0.00 C ATOM 94 C GLY A 178 -4.743 9.087 -0.717 1.00 0.00 C ATOM 95 O GLY A 178 -4.766 10.100 -1.418 1.00 0.00 O ATOM 0 H GLY A 178 -5.142 6.128 -0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.945 7.771 -1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.818 8.553 -0.608 1.00 0.00 H new ATOM 99 N ASN A 179 -3.739 8.844 0.145 1.00 0.00 N ATOM 100 CA ASN A 179 -2.550 9.706 0.248 1.00 0.00 C ATOM 101 C ASN A 179 -1.556 9.161 -0.764 1.00 0.00 C ATOM 102 O ASN A 179 -0.924 8.114 -0.577 1.00 0.00 O ATOM 103 CB ASN A 179 -1.924 9.597 1.651 1.00 0.00 C ATOM 104 CG ASN A 179 -1.023 10.772 1.997 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.124 10.853 1.576 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.524 11.726 2.729 1.00 0.00 N ATOM 0 H ASN A 179 -3.730 8.050 0.785 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.810 10.749 0.068 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.720 9.527 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.347 8.674 1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.960 12.546 2.954 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.480 11.653 3.077 1.00 0.00 H new ATOM 113 N LEU A 180 -1.407 9.898 -1.840 1.00 0.00 N ATOM 114 CA LEU A 180 -0.602 9.416 -2.955 1.00 0.00 C ATOM 115 C LEU A 180 0.926 9.188 -2.735 1.00 0.00 C ATOM 116 O LEU A 180 1.533 8.361 -3.407 1.00 0.00 O ATOM 117 CB LEU A 180 -0.985 10.361 -4.103 1.00 0.00 C ATOM 118 CG LEU A 180 -2.179 9.965 -4.978 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.590 11.112 -5.914 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.945 8.687 -5.804 1.00 0.00 C ATOM 0 H LEU A 180 -1.822 10.820 -1.974 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.834 8.371 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.192 11.342 -3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.116 10.472 -4.751 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.987 9.752 -4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.439 10.799 -6.521 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.869 11.983 -5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.754 11.368 -6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.833 8.470 -6.398 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.092 8.833 -6.467 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.744 7.852 -5.133 1.00 0.00 H new ATOM 132 N ALA A 181 1.500 9.894 -1.763 1.00 0.00 N ATOM 133 CA ALA A 181 2.857 9.618 -1.243 1.00 0.00 C ATOM 134 C ALA A 181 2.929 8.275 -0.431 1.00 0.00 C ATOM 135 O ALA A 181 3.749 7.421 -0.757 1.00 0.00 O ATOM 136 CB ALA A 181 3.285 10.841 -0.429 1.00 0.00 C ATOM 0 H ALA A 181 1.041 10.681 -1.304 1.00 0.00 H new ATOM 0 HA ALA A 181 3.555 9.463 -2.066 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.285 10.678 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.292 11.721 -1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.584 10.996 0.391 1.00 0.00 H new ATOM 142 N CYS A 182 2.048 8.063 0.572 1.00 0.00 N ATOM 143 CA CYS A 182 1.904 6.762 1.301 1.00 0.00 C ATOM 144 C CYS A 182 1.664 5.520 0.390 1.00 0.00 C ATOM 145 O CYS A 182 2.337 4.490 0.482 1.00 0.00 O ATOM 146 CB CYS A 182 0.858 7.043 2.374 1.00 0.00 C ATOM 147 SG CYS A 182 0.773 5.718 3.587 1.00 0.00 S ATOM 0 H CYS A 182 1.410 8.785 0.907 1.00 0.00 H new ATOM 0 HA CYS A 182 2.838 6.441 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.095 7.981 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.118 7.170 1.906 1.00 0.00 H new ATOM 152 N LEU A 183 0.704 5.686 -0.511 1.00 0.00 N ATOM 153 CA LEU A 183 0.399 4.757 -1.606 1.00 0.00 C ATOM 154 C LEU A 183 1.539 4.504 -2.660 1.00 0.00 C ATOM 155 O LEU A 183 1.619 3.413 -3.222 1.00 0.00 O ATOM 156 CB LEU A 183 -0.802 5.463 -2.270 1.00 0.00 C ATOM 157 CG LEU A 183 -2.190 5.446 -1.628 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.163 6.229 -2.527 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.753 4.025 -1.458 1.00 0.00 C ATOM 0 H LEU A 183 0.090 6.500 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 183 0.232 3.751 -1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.524 6.509 -2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.909 5.037 -3.268 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.089 5.893 -0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.157 6.224 -2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.817 7.257 -2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.206 5.761 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.740 4.077 -0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.833 3.546 -2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.086 3.443 -0.822 1.00 0.00 H new ATOM 171 N SER A 184 2.374 5.514 -2.959 1.00 0.00 N ATOM 172 CA SER A 184 3.583 5.343 -3.827 1.00 0.00 C ATOM 173 C SER A 184 4.759 4.539 -3.168 1.00 0.00 C ATOM 174 O SER A 184 5.536 3.912 -3.891 1.00 0.00 O ATOM 175 CB SER A 184 4.062 6.719 -4.336 1.00 0.00 C ATOM 176 OG SER A 184 5.146 6.576 -5.260 1.00 0.00 O ATOM 0 H SER A 184 2.245 6.466 -2.617 1.00 0.00 H new ATOM 0 HA SER A 184 3.266 4.724 -4.667 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.235 7.240 -4.818 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.377 7.333 -3.492 1.00 0.00 H new ATOM 0 HG SER A 184 5.431 7.461 -5.570 1.00 0.00 H new ATOM 182 N LEU A 185 4.931 4.600 -1.835 1.00 0.00 N ATOM 183 CA LEU A 185 5.893 3.720 -1.098 1.00 0.00 C ATOM 184 C LEU A 185 5.469 2.227 -0.977 1.00 0.00 C ATOM 185 O LEU A 185 6.319 1.333 -0.930 1.00 0.00 O ATOM 186 CB LEU A 185 6.176 4.302 0.321 1.00 0.00 C ATOM 187 CG LEU A 185 6.517 5.803 0.482 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.676 6.164 1.968 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.782 6.210 -0.288 1.00 0.00 C ATOM 0 H LEU A 185 4.421 5.247 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 185 6.796 3.718 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.299 4.100 0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.002 3.733 0.747 1.00 0.00 H new ATOM 0 HG LEU A 185 5.682 6.358 0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.916 7.223 2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.745 5.955 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.480 5.570 2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.973 7.273 -0.139 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.632 5.634 0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.641 6.012 -1.351 1.00 0.00 H new