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 60:sc= -5.75! 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=-1.3!) USER MOD Single : A 184 SER OG : rot 59:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.502 -0.396 1.407 1.00 0.00 N ATOM 32 CA CYS A 173 -1.501 0.464 0.693 1.00 0.00 C ATOM 33 C CYS A 173 -2.965 0.516 1.251 1.00 0.00 C ATOM 34 O CYS A 173 -3.593 1.579 1.213 1.00 0.00 O ATOM 35 CB CYS A 173 -1.392 0.179 -0.801 1.00 0.00 C ATOM 36 SG CYS A 173 -0.613 1.533 -1.663 1.00 0.00 S ATOM 0 HA CYS A 173 -1.223 1.497 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.818 -0.734 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.386 0.006 -1.214 1.00 0.00 H new ATOM 0 HG CYS A 173 0.582 1.720 -1.187 1.00 0.00 H new ATOM 41 N SER A 174 -3.463 -0.591 1.826 1.00 0.00 N ATOM 42 CA SER A 174 -4.720 -0.591 2.647 1.00 0.00 C ATOM 43 C SER A 174 -4.798 0.357 3.900 1.00 0.00 C ATOM 44 O SER A 174 -5.841 0.458 4.551 1.00 0.00 O ATOM 45 CB SER A 174 -4.989 -2.042 3.100 1.00 0.00 C ATOM 46 OG SER A 174 -3.960 -2.559 3.952 1.00 0.00 O ATOM 0 H SER A 174 -3.024 -1.508 1.746 1.00 0.00 H new ATOM 0 HA SER A 174 -5.475 -0.176 1.979 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.943 -2.082 3.625 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.081 -2.681 2.221 1.00 0.00 H new ATOM 0 HG SER A 174 -4.180 -3.478 4.210 1.00 0.00 H new ATOM 52 N THR A 175 -3.689 1.016 4.242 1.00 0.00 N ATOM 53 CA THR A 175 -3.574 2.002 5.350 1.00 0.00 C ATOM 54 C THR A 175 -3.249 3.468 4.869 1.00 0.00 C ATOM 55 O THR A 175 -3.509 4.415 5.614 1.00 0.00 O ATOM 56 CB THR A 175 -2.550 1.490 6.409 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.214 1.551 5.914 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.798 0.051 6.901 1.00 0.00 C ATOM 0 H THR A 175 -2.808 0.882 3.746 1.00 0.00 H new ATOM 0 HA THR A 175 -4.557 2.079 5.814 1.00 0.00 H new ATOM 0 HB THR A 175 -2.693 2.163 7.254 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.595 1.225 6.601 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.038 -0.219 7.634 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.784 -0.011 7.361 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.747 -0.636 6.056 1.00 0.00 H new ATOM 66 N CYS A 176 -2.684 3.680 3.652 1.00 0.00 N ATOM 67 CA CYS A 176 -2.451 5.027 3.066 1.00 0.00 C ATOM 68 C CYS A 176 -3.766 5.820 2.730 1.00 0.00 C ATOM 69 O CYS A 176 -3.797 7.046 2.847 1.00 0.00 O ATOM 70 CB CYS A 176 -1.513 4.735 1.870 1.00 0.00 C ATOM 71 SG CYS A 176 0.066 4.114 2.481 1.00 0.00 S ATOM 0 H CYS A 176 -2.376 2.919 3.047 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.993 5.725 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.971 4.003 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.358 5.642 1.286 1.00 0.00 H new ATOM 76 N GLU A 177 -4.833 5.115 2.305 1.00 0.00 N ATOM 77 CA GLU A 177 -6.215 5.642 2.138 1.00 0.00 C ATOM 78 C GLU A 177 -6.443 6.907 1.262 1.00 0.00 C ATOM 79 O GLU A 177 -7.186 7.832 1.601 1.00 0.00 O ATOM 80 CB GLU A 177 -6.911 5.667 3.547 1.00 0.00 C ATOM 81 CG GLU A 177 -7.967 4.559 3.788 1.00 0.00 C ATOM 82 CD GLU A 177 -7.419 3.134 3.764 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.216 2.502 2.732 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.167 2.652 5.009 1.00 0.00 O ATOM 0 H GLU A 177 -4.761 4.128 2.058 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.718 4.937 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.142 5.585 4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.391 6.637 3.679 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.442 4.734 4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.744 4.647 3.029 1.00 0.00 H new ATOM 92 N GLY A 178 -5.833 6.881 0.074 1.00 0.00 N ATOM 93 CA GLY A 178 -5.879 8.035 -0.847 1.00 0.00 C ATOM 94 C GLY A 178 -4.734 9.067 -0.751 1.00 0.00 C ATOM 95 O GLY A 178 -4.764 10.067 -1.469 1.00 0.00 O ATOM 0 H GLY A 178 -5.304 6.083 -0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.902 7.651 -1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.820 8.560 -0.683 1.00 0.00 H new ATOM 99 N ASN A 179 -3.711 8.829 0.094 1.00 0.00 N ATOM 100 CA ASN A 179 -2.518 9.684 0.171 1.00 0.00 C ATOM 101 C ASN A 179 -1.553 9.126 -0.857 1.00 0.00 C ATOM 102 O ASN A 179 -0.924 8.078 -0.677 1.00 0.00 O ATOM 103 CB ASN A 179 -1.860 9.579 1.562 1.00 0.00 C ATOM 104 CG ASN A 179 -0.962 10.761 1.890 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.183 10.841 1.463 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.458 11.722 2.618 1.00 0.00 N ATOM 0 H ASN A 179 -3.692 8.039 0.739 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.776 10.728 -0.005 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.639 9.501 2.320 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.274 8.661 1.611 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.892 12.543 2.833 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.412 11.653 2.972 1.00 0.00 H new ATOM 113 N LEU A 180 -1.428 9.853 -1.943 1.00 0.00 N ATOM 114 CA LEU A 180 -0.637 9.359 -3.061 1.00 0.00 C ATOM 115 C LEU A 180 0.900 9.157 -2.850 1.00 0.00 C ATOM 116 O LEU A 180 1.512 8.328 -3.516 1.00 0.00 O ATOM 117 CB LEU A 180 -1.054 10.271 -4.222 1.00 0.00 C ATOM 118 CG LEU A 180 -2.251 9.824 -5.070 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.719 10.945 -6.010 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.991 8.545 -5.887 1.00 0.00 C ATOM 0 H LEU A 180 -1.852 10.770 -2.082 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.855 8.308 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.279 11.256 -3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.196 10.388 -4.884 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.037 9.592 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.569 10.596 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.016 11.813 -5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.905 11.222 -6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.883 8.292 -6.460 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.157 8.712 -6.568 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.749 7.725 -5.211 1.00 0.00 H new ATOM 132 N ALA A 181 1.472 9.884 -1.892 1.00 0.00 N ATOM 133 CA ALA A 181 2.836 9.643 -1.367 1.00 0.00 C ATOM 134 C ALA A 181 2.957 8.306 -0.543 1.00 0.00 C ATOM 135 O ALA A 181 3.861 7.519 -0.810 1.00 0.00 O ATOM 136 CB ALA A 181 3.221 10.889 -0.560 1.00 0.00 C ATOM 0 H ALA A 181 1.003 10.672 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 181 3.537 9.494 -2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.223 10.762 -0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.204 11.763 -1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.510 11.029 0.255 1.00 0.00 H new ATOM 142 N CYS A 182 2.040 8.039 0.413 1.00 0.00 N ATOM 143 CA CYS A 182 1.929 6.729 1.138 1.00 0.00 C ATOM 144 C CYS A 182 1.645 5.501 0.235 1.00 0.00 C ATOM 145 O CYS A 182 2.284 4.452 0.328 1.00 0.00 O ATOM 146 CB CYS A 182 0.932 6.990 2.262 1.00 0.00 C ATOM 147 SG CYS A 182 0.895 5.642 3.452 1.00 0.00 S ATOM 0 H CYS A 182 1.346 8.723 0.714 1.00 0.00 H new ATOM 0 HA CYS A 182 2.887 6.413 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.194 7.917 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.063 7.129 1.840 1.00 0.00 H new ATOM 152 N LEU A 183 0.685 5.677 -0.654 1.00 0.00 N ATOM 153 CA LEU A 183 0.379 4.740 -1.741 1.00 0.00 C ATOM 154 C LEU A 183 1.538 4.504 -2.786 1.00 0.00 C ATOM 155 O LEU A 183 1.670 3.409 -3.328 1.00 0.00 O ATOM 156 CB LEU A 183 -0.852 5.416 -2.369 1.00 0.00 C ATOM 157 CG LEU A 183 -2.220 5.382 -1.683 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.229 6.149 -2.550 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.753 3.952 -1.490 1.00 0.00 C ATOM 0 H LEU A 183 0.075 6.495 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 183 0.223 3.723 -1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.597 6.466 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.983 4.979 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.098 5.834 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.208 6.131 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.899 7.182 -2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.297 5.679 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.725 3.989 -0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.855 3.468 -2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.057 3.384 -0.873 1.00 0.00 H new ATOM 171 N SER A 184 2.355 5.529 -3.076 1.00 0.00 N ATOM 172 CA SER A 184 3.617 5.381 -3.875 1.00 0.00 C ATOM 173 C SER A 184 4.748 4.568 -3.148 1.00 0.00 C ATOM 174 O SER A 184 5.475 3.815 -3.798 1.00 0.00 O ATOM 175 CB SER A 184 4.161 6.773 -4.272 1.00 0.00 C ATOM 176 OG SER A 184 3.291 7.445 -5.181 1.00 0.00 O ATOM 0 H SER A 184 2.175 6.486 -2.772 1.00 0.00 H new ATOM 0 HA SER A 184 3.341 4.805 -4.758 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.290 7.381 -3.377 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.145 6.662 -4.727 1.00 0.00 H new ATOM 0 HG SER A 184 2.406 7.547 -4.772 1.00 0.00 H new ATOM 182 N LEU A 185 4.912 4.733 -1.820 1.00 0.00 N ATOM 183 CA LEU A 185 5.866 3.921 -1.000 1.00 0.00 C ATOM 184 C LEU A 185 5.373 2.514 -0.528 1.00 0.00 C ATOM 185 O LEU A 185 6.067 1.862 0.257 1.00 0.00 O ATOM 186 CB LEU A 185 6.466 4.835 0.111 1.00 0.00 C ATOM 187 CG LEU A 185 5.507 5.440 1.154 1.00 0.00 C ATOM 188 CD1 LEU A 185 5.094 4.464 2.265 1.00 0.00 C ATOM 189 CD2 LEU A 185 6.084 6.716 1.787 1.00 0.00 C ATOM 0 H LEU A 185 4.396 5.426 -1.278 1.00 0.00 H new ATOM 0 HA LEU A 185 6.670 3.597 -1.661 1.00 0.00 H new ATOM 0 HB2 LEU A 185 7.219 4.257 0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.986 5.658 -0.380 1.00 0.00 H new ATOM 0 HG LEU A 185 4.608 5.684 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 185 4.419 4.966 2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 185 4.588 3.604 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 185 5.981 4.127 2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 185 5.378 7.112 2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 185 7.026 6.482 2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 185 6.258 7.461 1.010 1.00 0.00 H new