USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 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 177 HIS : no HD1:sc= 0 X(o=0,f=-0.0025) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.936 0.270 -0.461 1.00 0.00 N ATOM 50 CA VAL A 176 11.853 -0.649 -0.765 1.00 0.00 C ATOM 51 C VAL A 176 10.815 -0.595 0.359 1.00 0.00 C ATOM 52 O VAL A 176 9.614 -0.551 0.097 1.00 0.00 O ATOM 53 CB VAL A 176 12.409 -2.055 -0.997 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.377 -3.122 -0.627 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.879 -2.226 -2.444 1.00 0.00 C ATOM 0 HA VAL A 176 11.351 -0.356 -1.687 1.00 0.00 H new ATOM 0 HB VAL A 176 13.273 -2.185 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.799 -4.112 -0.802 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.111 -3.021 0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.485 -2.994 -1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.270 -3.234 -2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.040 -2.066 -3.121 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.663 -1.500 -2.660 1.00 0.00 H new ATOM 65 N HIS A 177 11.316 -0.601 1.584 1.00 0.00 N ATOM 66 CA HIS A 177 10.448 -0.554 2.749 1.00 0.00 C ATOM 67 C HIS A 177 9.393 0.538 2.557 1.00 0.00 C ATOM 68 O HIS A 177 8.276 0.423 3.059 1.00 0.00 O ATOM 69 CB HIS A 177 11.264 -0.372 4.029 1.00 0.00 C ATOM 70 CG HIS A 177 10.482 -0.622 5.297 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.120 0.392 6.167 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.997 -1.779 5.831 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.448 -0.144 7.176 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.374 -1.489 6.966 1.00 0.00 N ATOM 0 H HIS A 177 12.313 -0.638 1.796 1.00 0.00 H new ATOM 0 HA HIS A 177 9.924 -1.504 2.855 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.119 -1.048 4.002 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.661 0.643 4.053 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.102 -2.765 5.403 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.032 0.391 8.017 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.915 -2.162 7.580 1.00 0.00 H new ATOM 83 N ASP A 178 9.785 1.574 1.830 1.00 0.00 N ATOM 84 CA ASP A 178 8.888 2.686 1.567 1.00 0.00 C ATOM 85 C ASP A 178 7.898 2.288 0.470 1.00 0.00 C ATOM 86 O ASP A 178 6.705 2.568 0.575 1.00 0.00 O ATOM 87 CB ASP A 178 9.661 3.915 1.083 1.00 0.00 C ATOM 88 CG ASP A 178 9.035 5.261 1.454 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.817 5.469 2.668 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.788 6.050 0.517 1.00 0.00 O ATOM 0 H ASP A 178 10.712 1.667 1.415 1.00 0.00 H new ATOM 0 HA ASP A 178 8.370 2.928 2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.670 3.875 1.493 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.755 3.862 -0.002 1.00 0.00 H new ATOM 95 N CYS A 179 8.430 1.642 -0.557 1.00 0.00 N ATOM 96 CA CYS A 179 7.609 1.203 -1.672 1.00 0.00 C ATOM 97 C CYS A 179 6.607 0.170 -1.153 1.00 0.00 C ATOM 98 O CYS A 179 5.431 0.204 -1.513 1.00 0.00 O ATOM 99 CB CYS A 179 8.459 0.649 -2.817 1.00 0.00 C ATOM 100 SG CYS A 179 7.908 1.366 -4.409 1.00 0.00 S ATOM 0 H CYS A 179 9.420 1.412 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 179 7.070 2.054 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.510 0.884 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.376 -0.437 -2.850 1.00 0.00 H new ATOM 0 HG CYS A 179 8.638 0.891 -5.374 1.00 0.00 H new ATOM 106 N VAL A 180 7.110 -0.726 -0.315 1.00 0.00 N ATOM 107 CA VAL A 180 6.274 -1.768 0.257 1.00 0.00 C ATOM 108 C VAL A 180 4.992 -1.141 0.809 1.00 0.00 C ATOM 109 O VAL A 180 3.925 -1.271 0.211 1.00 0.00 O ATOM 110 CB VAL A 180 7.060 -2.549 1.311 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.159 -2.946 2.482 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.733 -3.777 0.696 1.00 0.00 C ATOM 0 H VAL A 180 8.086 -0.751 -0.019 1.00 0.00 H new ATOM 0 HA VAL A 180 5.981 -2.486 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 180 7.844 -1.897 1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.742 -3.500 3.218 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.748 -2.049 2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 180 5.344 -3.572 2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 180 8.285 -4.314 1.467 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.974 -4.433 0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.421 -3.461 -0.088 1.00 0.00 H new ATOM 122 N ASN A 181 5.139 -0.473 1.944 1.00 0.00 N ATOM 123 CA ASN A 181 4.007 0.174 2.584 1.00 0.00 C ATOM 124 C ASN A 181 3.261 1.023 1.552 1.00 0.00 C ATOM 125 O ASN A 181 2.032 0.993 1.489 1.00 0.00 O ATOM 126 CB ASN A 181 4.466 1.097 3.714 1.00 0.00 C ATOM 127 CG ASN A 181 3.456 1.101 4.863 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.263 1.272 4.676 1.00 0.00 O ATOM 129 ND2 ASN A 181 4.000 0.904 6.061 1.00 0.00 N ATOM 0 H ASN A 181 6.026 -0.366 2.437 1.00 0.00 H new ATOM 0 HA ASN A 181 3.362 -0.603 2.994 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.439 0.772 4.082 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.592 2.110 3.332 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.410 0.890 6.893 1.00 0.00 H new ATOM 0 HD22 ASN A 181 5.007 0.767 6.148 1.00 0.00 H new ATOM 136 N ILE A 182 4.034 1.762 0.771 1.00 0.00 N ATOM 137 CA ILE A 182 3.462 2.618 -0.255 1.00 0.00 C ATOM 138 C ILE A 182 2.536 1.789 -1.147 1.00 0.00 C ATOM 139 O ILE A 182 1.540 2.299 -1.658 1.00 0.00 O ATOM 140 CB ILE A 182 4.567 3.345 -1.023 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.122 4.516 -0.208 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.076 3.790 -2.401 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.452 5.005 -0.785 1.00 0.00 C ATOM 0 H ILE A 182 5.052 1.786 0.828 1.00 0.00 H new ATOM 0 HA ILE A 182 2.853 3.400 0.198 1.00 0.00 H new ATOM 0 HB ILE A 182 5.387 2.646 -1.184 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.401 5.334 -0.203 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.262 4.208 0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 182 4.881 4.304 -2.926 1.00 0.00 H new ATOM 0 HG22 ILE A 182 3.767 2.917 -2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.229 4.466 -2.285 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.824 5.837 -0.187 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.178 4.192 -0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.303 5.335 -1.813 1.00 0.00 H new ATOM 155 N THR A 183 2.898 0.525 -1.307 1.00 0.00 N ATOM 156 CA THR A 183 2.111 -0.380 -2.129 1.00 0.00 C ATOM 157 C THR A 183 0.890 -0.879 -1.354 1.00 0.00 C ATOM 158 O THR A 183 -0.196 -1.009 -1.917 1.00 0.00 O ATOM 159 CB THR A 183 3.031 -1.507 -2.604 1.00 0.00 C ATOM 160 OG1 THR A 183 2.650 -1.717 -3.961 1.00 0.00 O ATOM 161 CG2 THR A 183 2.725 -2.841 -1.921 1.00 0.00 C ATOM 0 H THR A 183 3.725 0.106 -0.882 1.00 0.00 H new ATOM 0 HA THR A 183 1.714 0.128 -3.008 1.00 0.00 H new ATOM 0 HB THR A 183 4.069 -1.232 -2.414 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.198 -2.431 -4.348 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.406 -3.606 -2.294 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.853 -2.736 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.698 -3.133 -2.138 1.00 0.00 H new ATOM 169 N ILE A 184 1.108 -1.145 -0.075 1.00 0.00 N ATOM 170 CA ILE A 184 0.038 -1.626 0.782 1.00 0.00 C ATOM 171 C ILE A 184 -0.933 -0.481 1.070 1.00 0.00 C ATOM 172 O ILE A 184 -2.104 -0.715 1.367 1.00 0.00 O ATOM 173 CB ILE A 184 0.614 -2.276 2.043 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.177 -3.531 2.421 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.682 -1.273 3.195 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.647 -4.795 2.167 1.00 0.00 C ATOM 0 H ILE A 184 2.010 -1.037 0.389 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.531 -2.408 0.279 1.00 0.00 H new ATOM 0 HB ILE A 184 1.636 -2.590 1.830 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.462 -3.483 3.472 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.100 -3.572 1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.095 -1.761 4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.320 -0.436 2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.320 -0.906 3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.062 -5.672 2.444 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.909 -4.852 1.111 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.557 -4.762 2.766 1.00 0.00 H new ATOM 188 N LYS A 185 -0.413 0.733 0.972 1.00 0.00 N ATOM 189 CA LYS A 185 -1.220 1.917 1.219 1.00 0.00 C ATOM 190 C LYS A 185 -2.625 1.696 0.654 1.00 0.00 C ATOM 191 O LYS A 185 -3.605 1.706 1.397 1.00 0.00 O ATOM 192 CB LYS A 185 -0.525 3.163 0.668 1.00 0.00 C ATOM 193 CG LYS A 185 -1.044 4.429 1.354 1.00 0.00 C ATOM 194 CD LYS A 185 -0.232 4.744 2.611 1.00 0.00 C ATOM 195 CE LYS A 185 0.524 6.066 2.458 1.00 0.00 C ATOM 196 NZ LYS A 185 -0.188 7.154 3.164 1.00 0.00 N ATOM 0 H LYS A 185 0.558 0.923 0.725 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.329 2.089 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.551 3.079 0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.693 3.232 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.991 5.270 0.662 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.094 4.300 1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.896 4.798 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.475 3.937 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 185 1.533 5.964 2.858 1.00 0.00 H new ATOM 0 HE3 LYS A 185 0.624 6.314 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.338 8.044 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -1.142 7.262 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.261 6.922 4.175 1.00 0.00 H new