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= -3.08! 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=-1.4!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.667 -0.156 1.216 1.00 0.00 N ATOM 32 CA CYS A 173 -1.702 0.615 0.479 1.00 0.00 C ATOM 33 C CYS A 173 -3.135 0.628 1.107 1.00 0.00 C ATOM 34 O CYS A 173 -3.783 1.680 1.090 1.00 0.00 O ATOM 35 CB CYS A 173 -1.562 0.219 -0.987 1.00 0.00 C ATOM 36 SG CYS A 173 -0.673 1.476 -1.905 1.00 0.00 S ATOM 0 HA CYS A 173 -1.524 1.687 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.036 -0.733 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.550 0.073 -1.425 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.567 1.112 -3.148 1.00 0.00 H new ATOM 41 N SER A 174 -3.590 -0.477 1.734 1.00 0.00 N ATOM 42 CA SER A 174 -4.809 -0.448 2.604 1.00 0.00 C ATOM 43 C SER A 174 -4.779 0.487 3.865 1.00 0.00 C ATOM 44 O SER A 174 -5.811 0.722 4.495 1.00 0.00 O ATOM 45 CB SER A 174 -5.165 -1.882 3.052 1.00 0.00 C ATOM 46 OG SER A 174 -4.180 -2.448 3.928 1.00 0.00 O ATOM 0 H SER A 174 -3.147 -1.393 1.663 1.00 0.00 H new ATOM 0 HA SER A 174 -5.567 -0.004 1.959 1.00 0.00 H new ATOM 0 HB2 SER A 174 -6.131 -1.871 3.557 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.272 -2.517 2.173 1.00 0.00 H new ATOM 0 HG SER A 174 -4.452 -3.354 4.184 1.00 0.00 H new ATOM 52 N THR A 175 -3.592 0.966 4.249 1.00 0.00 N ATOM 53 CA THR A 175 -3.377 1.912 5.379 1.00 0.00 C ATOM 54 C THR A 175 -3.070 3.390 4.923 1.00 0.00 C ATOM 55 O THR A 175 -3.295 4.319 5.700 1.00 0.00 O ATOM 56 CB THR A 175 -2.319 1.313 6.359 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.998 1.332 5.820 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.616 -0.138 6.790 1.00 0.00 C ATOM 0 H THR A 175 -2.724 0.708 3.779 1.00 0.00 H new ATOM 0 HA THR A 175 -4.316 2.017 5.922 1.00 0.00 H new ATOM 0 HB THR A 175 -2.386 1.965 7.230 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.374 0.949 6.471 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.837 -0.482 7.470 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.581 -0.177 7.295 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.640 -0.781 5.910 1.00 0.00 H new ATOM 66 N CYS A 176 -2.577 3.626 3.684 1.00 0.00 N ATOM 67 CA CYS A 176 -2.409 4.977 3.091 1.00 0.00 C ATOM 68 C CYS A 176 -3.777 5.657 2.724 1.00 0.00 C ATOM 69 O CYS A 176 -3.951 6.857 2.941 1.00 0.00 O ATOM 70 CB CYS A 176 -1.454 4.715 1.905 1.00 0.00 C ATOM 71 SG CYS A 176 0.136 4.139 2.530 1.00 0.00 S ATOM 0 H CYS A 176 -2.281 2.876 3.060 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.992 5.714 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.885 3.971 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.320 5.627 1.324 1.00 0.00 H new ATOM 76 N GLU A 177 -4.723 4.885 2.152 1.00 0.00 N ATOM 77 CA GLU A 177 -6.141 5.273 1.911 1.00 0.00 C ATOM 78 C GLU A 177 -6.435 6.606 1.164 1.00 0.00 C ATOM 79 O GLU A 177 -7.268 7.427 1.560 1.00 0.00 O ATOM 80 CB GLU A 177 -6.961 5.100 3.231 1.00 0.00 C ATOM 81 CG GLU A 177 -7.085 3.665 3.808 1.00 0.00 C ATOM 82 CD GLU A 177 -7.859 2.674 2.940 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.366 2.047 2.007 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.163 2.567 3.311 1.00 0.00 O ATOM 0 H GLU A 177 -4.520 3.938 1.831 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.485 4.572 1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.509 5.733 3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.967 5.481 3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.083 3.271 3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.570 3.724 4.782 1.00 0.00 H new ATOM 92 N GLY A 178 -5.766 6.759 0.021 1.00 0.00 N ATOM 93 CA GLY A 178 -5.874 7.985 -0.795 1.00 0.00 C ATOM 94 C GLY A 178 -4.742 9.028 -0.685 1.00 0.00 C ATOM 95 O GLY A 178 -4.784 10.033 -1.397 1.00 0.00 O ATOM 0 H GLY A 178 -5.141 6.053 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.952 7.685 -1.840 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.810 8.479 -0.534 1.00 0.00 H new ATOM 99 N ASN A 179 -3.721 8.802 0.162 1.00 0.00 N ATOM 100 CA ASN A 179 -2.541 9.678 0.243 1.00 0.00 C ATOM 101 C ASN A 179 -1.554 9.150 -0.784 1.00 0.00 C ATOM 102 O ASN A 179 -0.899 8.117 -0.604 1.00 0.00 O ATOM 103 CB ASN A 179 -1.899 9.570 1.640 1.00 0.00 C ATOM 104 CG ASN A 179 -0.994 10.742 1.979 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.152 10.819 1.555 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.485 11.699 2.714 1.00 0.00 N ATOM 0 H ASN A 179 -3.692 8.011 0.806 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.813 10.718 0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.687 9.500 2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.322 8.647 1.697 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.914 12.514 2.937 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.440 11.633 3.066 1.00 0.00 H new ATOM 113 N LEU A 180 -1.435 9.885 -1.866 1.00 0.00 N ATOM 114 CA LEU A 180 -0.634 9.411 -2.989 1.00 0.00 C ATOM 115 C LEU A 180 0.901 9.206 -2.788 1.00 0.00 C ATOM 116 O LEU A 180 1.517 8.386 -3.464 1.00 0.00 O ATOM 117 CB LEU A 180 -1.048 10.342 -4.139 1.00 0.00 C ATOM 118 CG LEU A 180 -2.224 9.892 -5.012 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.683 11.017 -5.952 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.934 8.623 -5.834 1.00 0.00 C ATOM 0 H LEU A 180 -1.871 10.798 -1.999 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.850 8.361 -3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.295 11.315 -3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.182 10.487 -4.786 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.023 9.647 -4.312 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.518 10.667 -6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.998 11.878 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.858 11.306 -6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.812 8.365 -6.427 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.088 8.805 -6.497 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.696 7.800 -5.160 1.00 0.00 H new ATOM 132 N ALA A 181 1.470 9.923 -1.822 1.00 0.00 N ATOM 133 CA ALA A 181 2.831 9.669 -1.306 1.00 0.00 C ATOM 134 C ALA A 181 2.927 8.322 -0.502 1.00 0.00 C ATOM 135 O ALA A 181 3.757 7.481 -0.841 1.00 0.00 O ATOM 136 CB ALA A 181 3.226 10.899 -0.483 1.00 0.00 C ATOM 0 H ALA A 181 1.003 10.706 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 181 3.536 9.531 -2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.228 10.759 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.212 11.783 -1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.519 11.031 0.336 1.00 0.00 H new ATOM 142 N CYS A 182 2.055 8.088 0.505 1.00 0.00 N ATOM 143 CA CYS A 182 1.941 6.782 1.228 1.00 0.00 C ATOM 144 C CYS A 182 1.701 5.547 0.310 1.00 0.00 C ATOM 145 O CYS A 182 2.422 4.547 0.350 1.00 0.00 O ATOM 146 CB CYS A 182 0.918 7.033 2.331 1.00 0.00 C ATOM 147 SG CYS A 182 0.891 5.686 3.522 1.00 0.00 S ATOM 0 H CYS A 182 1.405 8.796 0.847 1.00 0.00 H new ATOM 0 HA CYS A 182 2.888 6.473 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.153 7.967 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.072 7.151 1.891 1.00 0.00 H new ATOM 152 N LEU A 183 0.700 5.687 -0.549 1.00 0.00 N ATOM 153 CA LEU A 183 0.384 4.756 -1.643 1.00 0.00 C ATOM 154 C LEU A 183 1.526 4.488 -2.694 1.00 0.00 C ATOM 155 O LEU A 183 1.610 3.388 -3.239 1.00 0.00 O ATOM 156 CB LEU A 183 -0.817 5.466 -2.300 1.00 0.00 C ATOM 157 CG LEU A 183 -2.200 5.453 -1.642 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.180 6.233 -2.534 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.763 4.031 -1.471 1.00 0.00 C ATOM 0 H LEU A 183 0.058 6.478 -0.508 1.00 0.00 H new ATOM 0 HA LEU A 183 0.208 3.750 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.536 6.511 -2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.934 5.039 -3.296 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.090 5.902 -0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.169 6.231 -2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.833 7.260 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.233 5.761 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.745 4.083 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.854 3.556 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.090 3.446 -0.844 1.00 0.00 H new ATOM 171 N SER A 184 2.364 5.494 -2.997 1.00 0.00 N ATOM 172 CA SER A 184 3.585 5.313 -3.846 1.00 0.00 C ATOM 173 C SER A 184 4.750 4.514 -3.156 1.00 0.00 C ATOM 174 O SER A 184 5.511 3.836 -3.849 1.00 0.00 O ATOM 175 CB SER A 184 4.067 6.688 -4.358 1.00 0.00 C ATOM 176 OG SER A 184 5.161 6.541 -5.268 1.00 0.00 O ATOM 0 H SER A 184 2.229 6.451 -2.671 1.00 0.00 H new ATOM 0 HA SER A 184 3.288 4.686 -4.687 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.245 7.205 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.371 7.308 -3.515 1.00 0.00 H new ATOM 0 HG SER A 184 5.448 7.425 -5.580 1.00 0.00 H new ATOM 182 N LEU A 185 4.928 4.633 -1.828 1.00 0.00 N ATOM 183 CA LEU A 185 5.873 3.770 -1.044 1.00 0.00 C ATOM 184 C LEU A 185 5.425 2.297 -0.805 1.00 0.00 C ATOM 185 O LEU A 185 6.256 1.424 -0.532 1.00 0.00 O ATOM 186 CB LEU A 185 6.157 4.430 0.341 1.00 0.00 C ATOM 187 CG LEU A 185 6.546 5.924 0.403 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.688 6.387 1.861 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.839 6.238 -0.367 1.00 0.00 C ATOM 0 H LEU A 185 4.433 5.319 -1.259 1.00 0.00 H new ATOM 0 HA LEU A 185 6.762 3.706 -1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.266 4.298 0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.958 3.863 0.815 1.00 0.00 H new ATOM 0 HG LEU A 185 5.737 6.471 -0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.962 7.442 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.740 6.248 2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.462 5.800 2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.061 7.302 -0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.663 5.663 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.711 5.972 -1.416 1.00 0.00 H new