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= -2.79! 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.654 -0.114 1.202 1.00 0.00 N ATOM 32 CA CYS A 173 -1.686 0.648 0.451 1.00 0.00 C ATOM 33 C CYS A 173 -3.124 0.655 1.066 1.00 0.00 C ATOM 34 O CYS A 173 -3.773 1.707 1.066 1.00 0.00 O ATOM 35 CB CYS A 173 -1.533 0.242 -1.011 1.00 0.00 C ATOM 36 SG CYS A 173 -0.631 1.481 -1.941 1.00 0.00 S ATOM 0 HA CYS A 173 -1.513 1.721 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.011 -0.713 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.518 0.097 -1.455 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.520 1.099 -3.179 1.00 0.00 H new ATOM 41 N SER A 174 -3.580 -0.464 1.661 1.00 0.00 N ATOM 42 CA SER A 174 -4.797 -0.470 2.530 1.00 0.00 C ATOM 43 C SER A 174 -4.772 0.427 3.819 1.00 0.00 C ATOM 44 O SER A 174 -5.804 0.622 4.463 1.00 0.00 O ATOM 45 CB SER A 174 -5.135 -1.927 2.912 1.00 0.00 C ATOM 46 OG SER A 174 -4.090 -2.560 3.659 1.00 0.00 O ATOM 0 H SER A 174 -3.134 -1.376 1.563 1.00 0.00 H new ATOM 0 HA SER A 174 -5.568 -0.005 1.915 1.00 0.00 H new ATOM 0 HB2 SER A 174 -6.054 -1.941 3.498 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.326 -2.501 2.005 1.00 0.00 H new ATOM 0 HG SER A 174 -4.354 -3.478 3.877 1.00 0.00 H new ATOM 52 N THR A 175 -3.595 0.938 4.198 1.00 0.00 N ATOM 53 CA THR A 175 -3.394 1.870 5.343 1.00 0.00 C ATOM 54 C THR A 175 -3.087 3.354 4.905 1.00 0.00 C ATOM 55 O THR A 175 -3.334 4.275 5.686 1.00 0.00 O ATOM 56 CB THR A 175 -2.343 1.273 6.331 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.017 1.307 5.805 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.637 -0.182 6.748 1.00 0.00 C ATOM 0 H THR A 175 -2.726 0.717 3.712 1.00 0.00 H new ATOM 0 HA THR A 175 -4.340 1.957 5.877 1.00 0.00 H new ATOM 0 HB THR A 175 -2.421 1.917 7.207 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.396 0.925 6.459 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.864 -0.527 7.435 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.608 -0.230 7.241 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.647 -0.819 5.864 1.00 0.00 H new ATOM 66 N CYS A 176 -2.565 3.606 3.680 1.00 0.00 N ATOM 67 CA CYS A 176 -2.396 4.964 3.102 1.00 0.00 C ATOM 68 C CYS A 176 -3.764 5.643 2.733 1.00 0.00 C ATOM 69 O CYS A 176 -3.948 6.839 2.966 1.00 0.00 O ATOM 70 CB CYS A 176 -1.436 4.720 1.913 1.00 0.00 C ATOM 71 SG CYS A 176 0.156 4.147 2.531 1.00 0.00 S ATOM 0 H CYS A 176 -2.245 2.864 3.057 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.982 5.691 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.862 3.981 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.307 5.640 1.342 1.00 0.00 H new ATOM 76 N GLU A 177 -4.698 4.872 2.139 1.00 0.00 N ATOM 77 CA GLU A 177 -6.118 5.248 1.895 1.00 0.00 C ATOM 78 C GLU A 177 -6.424 6.593 1.177 1.00 0.00 C ATOM 79 O GLU A 177 -7.270 7.395 1.585 1.00 0.00 O ATOM 80 CB GLU A 177 -6.944 5.032 3.204 1.00 0.00 C ATOM 81 CG GLU A 177 -7.052 3.579 3.741 1.00 0.00 C ATOM 82 CD GLU A 177 -7.820 2.605 2.848 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.325 2.008 1.898 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.122 2.479 3.219 1.00 0.00 O ATOM 0 H GLU A 177 -4.482 3.934 1.801 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.448 4.562 1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.505 5.650 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.954 5.405 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.045 3.190 3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.533 3.606 4.719 1.00 0.00 H new ATOM 92 N GLY A 178 -5.749 6.777 0.043 1.00 0.00 N ATOM 93 CA GLY A 178 -5.864 8.017 -0.751 1.00 0.00 C ATOM 94 C GLY A 178 -4.728 9.054 -0.640 1.00 0.00 C ATOM 95 O GLY A 178 -4.770 10.062 -1.347 1.00 0.00 O ATOM 0 H GLY A 178 -5.113 6.086 -0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.958 7.735 -1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.795 8.509 -0.469 1.00 0.00 H new ATOM 99 N ASN A 179 -3.704 8.822 0.203 1.00 0.00 N ATOM 100 CA ASN A 179 -2.520 9.694 0.279 1.00 0.00 C ATOM 101 C ASN A 179 -1.544 9.166 -0.759 1.00 0.00 C ATOM 102 O ASN A 179 -0.891 8.130 -0.589 1.00 0.00 O ATOM 103 CB ASN A 179 -1.867 9.579 1.670 1.00 0.00 C ATOM 104 CG ASN A 179 -0.958 10.749 2.009 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.194 10.813 1.600 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.453 11.718 2.726 1.00 0.00 N ATOM 0 H ASN A 179 -3.675 8.030 0.846 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.789 10.736 0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.649 9.506 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.291 8.655 1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.880 12.532 2.948 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.413 11.662 3.066 1.00 0.00 H new ATOM 113 N LEU A 180 -1.433 9.905 -1.839 1.00 0.00 N ATOM 114 CA LEU A 180 -0.647 9.432 -2.973 1.00 0.00 C ATOM 115 C LEU A 180 0.890 9.218 -2.791 1.00 0.00 C ATOM 116 O LEU A 180 1.495 8.394 -3.473 1.00 0.00 O ATOM 117 CB LEU A 180 -1.070 10.376 -4.110 1.00 0.00 C ATOM 118 CG LEU A 180 -2.269 9.954 -4.968 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.719 11.097 -5.890 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.014 8.688 -5.805 1.00 0.00 C ATOM 0 H LEU A 180 -1.865 10.820 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.869 8.384 -3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.294 11.350 -3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.214 10.512 -4.771 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.062 9.716 -4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.570 10.770 -6.487 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.008 11.958 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.898 11.376 -6.551 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.905 8.450 -6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.176 8.861 -6.480 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.780 7.855 -5.142 1.00 0.00 H new ATOM 132 N ALA A 181 1.472 9.933 -1.831 1.00 0.00 N ATOM 133 CA ALA A 181 2.837 9.676 -1.328 1.00 0.00 C ATOM 134 C ALA A 181 2.933 8.324 -0.533 1.00 0.00 C ATOM 135 O ALA A 181 3.745 7.475 -0.893 1.00 0.00 O ATOM 136 CB ALA A 181 3.244 10.902 -0.504 1.00 0.00 C ATOM 0 H ALA A 181 1.012 10.718 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 181 3.537 9.543 -2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.250 10.758 -0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.226 11.789 -1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.546 11.033 0.323 1.00 0.00 H new ATOM 142 N CYS A 182 2.076 8.093 0.488 1.00 0.00 N ATOM 143 CA CYS A 182 1.964 6.785 1.208 1.00 0.00 C ATOM 144 C CYS A 182 1.713 5.552 0.291 1.00 0.00 C ATOM 145 O CYS A 182 2.437 4.555 0.322 1.00 0.00 O ATOM 146 CB CYS A 182 0.950 7.038 2.319 1.00 0.00 C ATOM 147 SG CYS A 182 0.922 5.694 3.514 1.00 0.00 S ATOM 0 H CYS A 182 1.437 8.805 0.843 1.00 0.00 H new ATOM 0 HA CYS A 182 2.914 6.472 1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.192 7.971 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.042 7.160 1.885 1.00 0.00 H new ATOM 152 N LEU A 183 0.703 5.695 -0.557 1.00 0.00 N ATOM 153 CA LEU A 183 0.373 4.765 -1.649 1.00 0.00 C ATOM 154 C LEU A 183 1.503 4.486 -2.708 1.00 0.00 C ATOM 155 O LEU A 183 1.572 3.384 -3.251 1.00 0.00 O ATOM 156 CB LEU A 183 -0.829 5.483 -2.295 1.00 0.00 C ATOM 157 CG LEU A 183 -2.207 5.468 -1.628 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.195 6.249 -2.510 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.767 4.045 -1.458 1.00 0.00 C ATOM 0 H LEU A 183 0.063 6.488 -0.509 1.00 0.00 H new ATOM 0 HA LEU A 183 0.195 3.760 -1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.547 6.528 -2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.953 5.063 -3.293 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.090 5.915 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.180 6.245 -2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.850 7.277 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.256 5.780 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.745 4.094 -0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.864 3.573 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.089 3.459 -0.838 1.00 0.00 H new ATOM 171 N SER A 184 2.345 5.484 -3.023 1.00 0.00 N ATOM 172 CA SER A 184 3.556 5.287 -3.883 1.00 0.00 C ATOM 173 C SER A 184 4.721 4.483 -3.199 1.00 0.00 C ATOM 174 O SER A 184 5.459 3.778 -3.891 1.00 0.00 O ATOM 175 CB SER A 184 4.038 6.656 -4.409 1.00 0.00 C ATOM 176 OG SER A 184 5.114 6.496 -5.338 1.00 0.00 O ATOM 0 H SER A 184 2.221 6.444 -2.701 1.00 0.00 H new ATOM 0 HA SER A 184 3.250 4.655 -4.717 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.211 7.177 -4.891 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.362 7.277 -3.574 1.00 0.00 H new ATOM 0 HG SER A 184 5.402 7.376 -5.659 1.00 0.00 H new ATOM 182 N LEU A 185 4.924 4.626 -1.877 1.00 0.00 N ATOM 183 CA LEU A 185 5.876 3.774 -1.088 1.00 0.00 C ATOM 184 C LEU A 185 5.429 2.309 -0.797 1.00 0.00 C ATOM 185 O LEU A 185 6.259 1.444 -0.493 1.00 0.00 O ATOM 186 CB LEU A 185 6.177 4.470 0.277 1.00 0.00 C ATOM 187 CG LEU A 185 6.562 5.966 0.308 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.726 6.457 1.754 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.838 6.268 -0.491 1.00 0.00 C ATOM 0 H LEU A 185 4.443 5.327 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 185 6.751 3.686 -1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.295 4.348 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.986 3.916 0.753 1.00 0.00 H new ATOM 0 HG LEU A 185 5.743 6.504 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.997 7.513 1.751 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.787 6.325 2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.510 5.882 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.060 7.334 -0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.671 5.701 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.691 5.984 -1.533 1.00 0.00 H new