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= -0.715 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 97:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.533 -0.325 1.516 1.00 0.00 N ATOM 32 CA CYS A 173 -1.513 0.501 0.745 1.00 0.00 C ATOM 33 C CYS A 173 -2.965 0.609 1.334 1.00 0.00 C ATOM 34 O CYS A 173 -3.599 1.661 1.206 1.00 0.00 O ATOM 35 CB CYS A 173 -1.408 0.014 -0.705 1.00 0.00 C ATOM 36 SG CYS A 173 -0.444 1.084 -1.770 1.00 0.00 S ATOM 0 HA CYS A 173 -1.249 1.556 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.964 -0.982 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.412 -0.082 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.413 0.587 -2.971 1.00 0.00 H new ATOM 41 N SER A 174 -3.463 -0.444 2.010 1.00 0.00 N ATOM 42 CA SER A 174 -4.706 -0.367 2.845 1.00 0.00 C ATOM 43 C SER A 174 -4.760 0.754 3.943 1.00 0.00 C ATOM 44 O SER A 174 -5.819 1.313 4.235 1.00 0.00 O ATOM 45 CB SER A 174 -4.980 -1.768 3.446 1.00 0.00 C ATOM 46 OG SER A 174 -3.910 -2.240 4.276 1.00 0.00 O ATOM 0 H SER A 174 -3.031 -1.368 2.002 1.00 0.00 H new ATOM 0 HA SER A 174 -5.499 -0.057 2.164 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.899 -1.733 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.145 -2.479 2.636 1.00 0.00 H new ATOM 0 HG SER A 174 -4.136 -3.126 4.629 1.00 0.00 H new ATOM 52 N THR A 175 -3.596 1.089 4.496 1.00 0.00 N ATOM 53 CA THR A 175 -3.409 2.152 5.525 1.00 0.00 C ATOM 54 C THR A 175 -3.082 3.576 4.948 1.00 0.00 C ATOM 55 O THR A 175 -3.304 4.572 5.637 1.00 0.00 O ATOM 56 CB THR A 175 -2.370 1.641 6.571 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.046 1.621 6.041 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.680 0.230 7.116 1.00 0.00 C ATOM 0 H THR A 175 -2.723 0.625 4.245 1.00 0.00 H new ATOM 0 HA THR A 175 -4.365 2.323 6.019 1.00 0.00 H new ATOM 0 HB THR A 175 -2.443 2.355 7.391 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.424 1.297 6.726 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.915 -0.058 7.837 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.655 0.234 7.603 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.689 -0.484 6.293 1.00 0.00 H new ATOM 66 N CYS A 176 -2.561 3.692 3.705 1.00 0.00 N ATOM 67 CA CYS A 176 -2.390 4.985 3.004 1.00 0.00 C ATOM 68 C CYS A 176 -3.741 5.638 2.547 1.00 0.00 C ATOM 69 O CYS A 176 -3.855 6.862 2.543 1.00 0.00 O ATOM 70 CB CYS A 176 -1.410 4.644 1.870 1.00 0.00 C ATOM 71 SG CYS A 176 0.159 4.108 2.580 1.00 0.00 S ATOM 0 H CYS A 176 -2.247 2.890 3.159 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.997 5.772 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.825 3.857 1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.256 5.515 1.233 1.00 0.00 H new ATOM 76 N GLU A 177 -4.738 4.820 2.150 1.00 0.00 N ATOM 77 CA GLU A 177 -6.151 5.220 1.899 1.00 0.00 C ATOM 78 C GLU A 177 -6.485 6.459 1.017 1.00 0.00 C ATOM 79 O GLU A 177 -7.431 7.214 1.254 1.00 0.00 O ATOM 80 CB GLU A 177 -6.930 5.138 3.250 1.00 0.00 C ATOM 81 CG GLU A 177 -6.559 6.068 4.446 1.00 0.00 C ATOM 82 CD GLU A 177 -6.832 7.561 4.278 1.00 0.00 C ATOM 83 OE1 GLU A 177 -5.960 8.421 4.210 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.162 7.837 4.226 1.00 0.00 O ATOM 0 H GLU A 177 -4.582 3.825 1.988 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.514 4.487 1.178 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.982 5.312 3.024 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.846 4.111 3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.103 5.722 5.325 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -5.497 5.940 4.657 1.00 0.00 H new ATOM 92 N GLY A 178 -5.743 6.572 -0.083 1.00 0.00 N ATOM 93 CA GLY A 178 -5.841 7.739 -0.982 1.00 0.00 C ATOM 94 C GLY A 178 -4.752 8.828 -0.846 1.00 0.00 C ATOM 95 O GLY A 178 -4.791 9.812 -1.586 1.00 0.00 O ATOM 0 H GLY A 178 -5.063 5.872 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.829 7.376 -2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.811 8.209 -0.821 1.00 0.00 H new ATOM 99 N ASN A 179 -3.765 8.657 0.055 1.00 0.00 N ATOM 100 CA ASN A 179 -2.616 9.573 0.176 1.00 0.00 C ATOM 101 C ASN A 179 -1.587 9.067 -0.818 1.00 0.00 C ATOM 102 O ASN A 179 -0.925 8.041 -0.623 1.00 0.00 O ATOM 103 CB ASN A 179 -2.008 9.478 1.589 1.00 0.00 C ATOM 104 CG ASN A 179 -1.119 10.659 1.945 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.037 10.742 1.546 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.634 11.616 2.663 1.00 0.00 N ATOM 0 H ASN A 179 -3.742 7.882 0.717 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.914 10.605 -0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.814 9.407 2.319 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.427 8.559 1.665 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.075 12.437 2.895 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.596 11.544 2.994 1.00 0.00 H new ATOM 113 N LEU A 180 -1.432 9.817 -1.883 1.00 0.00 N ATOM 114 CA LEU A 180 -0.613 9.347 -2.991 1.00 0.00 C ATOM 115 C LEU A 180 0.921 9.138 -2.774 1.00 0.00 C ATOM 116 O LEU A 180 1.550 8.351 -3.476 1.00 0.00 O ATOM 117 CB LEU A 180 -1.012 10.272 -4.145 1.00 0.00 C ATOM 118 CG LEU A 180 -2.192 9.843 -5.024 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.596 10.964 -5.994 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.938 8.548 -5.818 1.00 0.00 C ATOM 0 H LEU A 180 -1.850 10.738 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.823 8.295 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.244 11.251 -3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.142 10.399 -4.789 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.006 9.639 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.435 10.632 -6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.887 11.848 -5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.752 11.209 -6.639 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.818 8.309 -6.416 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.079 8.687 -6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.737 7.730 -5.126 1.00 0.00 H new ATOM 132 N ALA A 181 1.475 9.827 -1.781 1.00 0.00 N ATOM 133 CA ALA A 181 2.838 9.580 -1.259 1.00 0.00 C ATOM 134 C ALA A 181 2.942 8.283 -0.389 1.00 0.00 C ATOM 135 O ALA A 181 3.836 7.473 -0.623 1.00 0.00 O ATOM 136 CB ALA A 181 3.267 10.813 -0.473 1.00 0.00 C ATOM 0 H ALA A 181 0.992 10.587 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 181 3.509 9.407 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.270 10.660 -0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.266 11.682 -1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.572 10.980 0.350 1.00 0.00 H new ATOM 142 N CYS A 182 2.034 8.073 0.590 1.00 0.00 N ATOM 143 CA CYS A 182 1.908 6.777 1.328 1.00 0.00 C ATOM 144 C CYS A 182 1.696 5.543 0.392 1.00 0.00 C ATOM 145 O CYS A 182 2.357 4.507 0.494 1.00 0.00 O ATOM 146 CB CYS A 182 0.848 7.023 2.393 1.00 0.00 C ATOM 147 SG CYS A 182 0.820 5.686 3.595 1.00 0.00 S ATOM 0 H CYS A 182 1.369 8.784 0.896 1.00 0.00 H new ATOM 0 HA CYS A 182 2.837 6.481 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.048 7.968 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.131 7.114 1.923 1.00 0.00 H new ATOM 152 N LEU A 183 0.783 5.729 -0.555 1.00 0.00 N ATOM 153 CA LEU A 183 0.537 4.829 -1.685 1.00 0.00 C ATOM 154 C LEU A 183 1.715 4.605 -2.689 1.00 0.00 C ATOM 155 O LEU A 183 1.836 3.520 -3.253 1.00 0.00 O ATOM 156 CB LEU A 183 -0.705 5.443 -2.330 1.00 0.00 C ATOM 157 CG LEU A 183 -2.070 5.294 -1.660 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.114 5.971 -2.555 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.473 3.815 -1.482 1.00 0.00 C ATOM 0 H LEU A 183 0.167 6.542 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 183 0.410 3.803 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.516 6.510 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.789 5.024 -3.333 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.017 5.751 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.099 5.879 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.865 7.026 -2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.121 5.491 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.450 3.759 -1.002 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.520 3.331 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.734 3.309 -0.861 1.00 0.00 H new ATOM 171 N SER A 184 2.558 5.626 -2.897 1.00 0.00 N ATOM 172 CA SER A 184 3.850 5.473 -3.646 1.00 0.00 C ATOM 173 C SER A 184 4.923 4.597 -2.899 1.00 0.00 C ATOM 174 O SER A 184 5.774 3.986 -3.550 1.00 0.00 O ATOM 175 CB SER A 184 4.433 6.857 -4.013 1.00 0.00 C ATOM 176 OG SER A 184 3.580 7.573 -4.905 1.00 0.00 O ATOM 0 H SER A 184 2.384 6.574 -2.564 1.00 0.00 H new ATOM 0 HA SER A 184 3.605 4.928 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.581 7.441 -3.105 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.413 6.728 -4.473 1.00 0.00 H new ATOM 0 HG SER A 184 3.023 8.197 -4.395 1.00 0.00 H new ATOM 182 N LEU A 185 4.905 4.548 -1.549 1.00 0.00 N ATOM 183 CA LEU A 185 5.751 3.601 -0.757 1.00 0.00 C ATOM 184 C LEU A 185 5.257 2.131 -0.861 1.00 0.00 C ATOM 185 O LEU A 185 6.059 1.207 -1.036 1.00 0.00 O ATOM 186 CB LEU A 185 5.854 4.071 0.725 1.00 0.00 C ATOM 187 CG LEU A 185 6.275 5.533 1.008 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.155 5.848 2.507 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.705 5.837 0.532 1.00 0.00 C ATOM 0 H LEU A 185 4.315 5.151 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 185 6.751 3.615 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.883 3.909 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.564 3.417 1.232 1.00 0.00 H new ATOM 0 HG LEU A 185 5.595 6.169 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.455 6.880 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.122 5.709 2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.803 5.178 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.950 6.876 0.755 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.407 5.181 1.046 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.774 5.671 -0.543 1.00 0.00 H new