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= -0.521 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 -0.525 -0.309 1.536 1.00 0.00 N ATOM 32 CA CYS A 173 -1.491 0.561 0.796 1.00 0.00 C ATOM 33 C CYS A 173 -2.933 0.700 1.403 1.00 0.00 C ATOM 34 O CYS A 173 -3.523 1.782 1.322 1.00 0.00 O ATOM 35 CB CYS A 173 -1.444 0.073 -0.659 1.00 0.00 C ATOM 36 SG CYS A 173 -0.458 1.067 -1.779 1.00 0.00 S ATOM 0 HA CYS A 173 -1.181 1.602 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.056 -0.946 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.464 0.030 -1.042 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.499 0.548 -2.970 1.00 0.00 H new ATOM 41 N SER A 174 -3.472 -0.359 2.040 1.00 0.00 N ATOM 42 CA SER A 174 -4.720 -0.276 2.869 1.00 0.00 C ATOM 43 C SER A 174 -4.783 0.824 3.980 1.00 0.00 C ATOM 44 O SER A 174 -5.857 1.319 4.321 1.00 0.00 O ATOM 45 CB SER A 174 -4.994 -1.681 3.455 1.00 0.00 C ATOM 46 OG SER A 174 -3.973 -2.106 4.364 1.00 0.00 O ATOM 0 H SER A 174 -3.068 -1.295 2.003 1.00 0.00 H new ATOM 0 HA SER A 174 -5.502 0.056 2.186 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.955 -1.675 3.970 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.073 -2.401 2.641 1.00 0.00 H new ATOM 0 HG SER A 174 -4.192 -2.997 4.708 1.00 0.00 H new ATOM 52 N THR A 175 -3.619 1.184 4.520 1.00 0.00 N ATOM 53 CA THR A 175 -3.455 2.255 5.546 1.00 0.00 C ATOM 54 C THR A 175 -3.144 3.676 4.949 1.00 0.00 C ATOM 55 O THR A 175 -3.416 4.685 5.601 1.00 0.00 O ATOM 56 CB THR A 175 -2.412 1.778 6.601 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.084 1.839 6.086 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.652 0.342 7.118 1.00 0.00 C ATOM 0 H THR A 175 -2.737 0.741 4.263 1.00 0.00 H new ATOM 0 HA THR A 175 -4.414 2.407 6.040 1.00 0.00 H new ATOM 0 HB THR A 175 -2.539 2.467 7.436 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.453 1.535 6.772 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.884 0.085 7.848 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.634 0.284 7.588 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.607 -0.357 6.283 1.00 0.00 H new ATOM 66 N CYS A 176 -2.568 3.769 3.728 1.00 0.00 N ATOM 67 CA CYS A 176 -2.412 5.039 2.986 1.00 0.00 C ATOM 68 C CYS A 176 -3.788 5.608 2.493 1.00 0.00 C ATOM 69 O CYS A 176 -4.035 6.808 2.613 1.00 0.00 O ATOM 70 CB CYS A 176 -1.413 4.675 1.872 1.00 0.00 C ATOM 71 SG CYS A 176 0.142 4.112 2.593 1.00 0.00 S ATOM 0 H CYS A 176 -2.197 2.961 3.229 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.035 5.864 3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.832 3.894 1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.235 5.542 1.235 1.00 0.00 H new ATOM 76 N GLU A 177 -4.662 4.737 1.941 1.00 0.00 N ATOM 77 CA GLU A 177 -6.091 5.016 1.625 1.00 0.00 C ATOM 78 C GLU A 177 -6.482 6.330 0.890 1.00 0.00 C ATOM 79 O GLU A 177 -7.449 7.026 1.210 1.00 0.00 O ATOM 80 CB GLU A 177 -6.939 4.696 2.888 1.00 0.00 C ATOM 81 CG GLU A 177 -6.808 5.624 4.128 1.00 0.00 C ATOM 82 CD GLU A 177 -7.668 5.193 5.310 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.284 4.449 6.206 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.918 5.726 5.263 1.00 0.00 O ATOM 0 H GLU A 177 -4.388 3.786 1.693 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.333 4.343 0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.987 4.689 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.691 3.683 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.764 5.652 4.441 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.083 6.639 3.841 1.00 0.00 H new ATOM 92 N GLY A 178 -5.723 6.590 -0.170 1.00 0.00 N ATOM 93 CA GLY A 178 -5.848 7.831 -0.953 1.00 0.00 C ATOM 94 C GLY A 178 -4.743 8.896 -0.775 1.00 0.00 C ATOM 95 O GLY A 178 -4.767 9.902 -1.485 1.00 0.00 O ATOM 0 H GLY A 178 -5.004 5.954 -0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.889 7.561 -2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.804 8.292 -0.704 1.00 0.00 H new ATOM 99 N ASN A 179 -3.761 8.688 0.126 1.00 0.00 N ATOM 100 CA ASN A 179 -2.597 9.586 0.259 1.00 0.00 C ATOM 101 C ASN A 179 -1.580 9.081 -0.750 1.00 0.00 C ATOM 102 O ASN A 179 -0.930 8.044 -0.575 1.00 0.00 O ATOM 103 CB ASN A 179 -1.978 9.473 1.666 1.00 0.00 C ATOM 104 CG ASN A 179 -1.089 10.651 2.030 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.076 10.722 1.659 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.617 11.619 2.723 1.00 0.00 N ATOM 0 H ASN A 179 -3.752 7.901 0.775 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.886 10.624 0.097 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.778 9.390 2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.394 8.554 1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.060 12.440 2.959 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.588 11.556 3.030 1.00 0.00 H new ATOM 113 N LEU A 180 -1.431 9.842 -1.808 1.00 0.00 N ATOM 114 CA LEU A 180 -0.631 9.380 -2.934 1.00 0.00 C ATOM 115 C LEU A 180 0.905 9.161 -2.739 1.00 0.00 C ATOM 116 O LEU A 180 1.519 8.373 -3.452 1.00 0.00 O ATOM 117 CB LEU A 180 -1.039 10.327 -4.067 1.00 0.00 C ATOM 118 CG LEU A 180 -2.246 9.932 -4.928 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.663 11.082 -5.857 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.023 8.656 -5.761 1.00 0.00 C ATOM 0 H LEU A 180 -1.842 10.769 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.850 8.333 -3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.245 11.304 -3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.181 10.448 -4.728 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.046 9.717 -4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.520 10.774 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.932 11.953 -5.260 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.833 11.336 -6.516 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.919 8.440 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.179 8.804 -6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.813 7.819 -5.095 1.00 0.00 H new ATOM 132 N ALA A 181 1.476 9.840 -1.749 1.00 0.00 N ATOM 133 CA ALA A 181 2.844 9.576 -1.252 1.00 0.00 C ATOM 134 C ALA A 181 2.949 8.264 -0.404 1.00 0.00 C ATOM 135 O ALA A 181 3.820 7.443 -0.677 1.00 0.00 O ATOM 136 CB ALA A 181 3.297 10.792 -0.453 1.00 0.00 C ATOM 0 H ALA A 181 1.006 10.600 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 181 3.500 9.414 -2.107 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.305 10.623 -0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.294 11.672 -1.096 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.617 10.952 0.384 1.00 0.00 H new ATOM 142 N CYS A 182 2.060 8.054 0.594 1.00 0.00 N ATOM 143 CA CYS A 182 1.936 6.755 1.326 1.00 0.00 C ATOM 144 C CYS A 182 1.707 5.523 0.394 1.00 0.00 C ATOM 145 O CYS A 182 2.359 4.481 0.493 1.00 0.00 O ATOM 146 CB CYS A 182 0.885 7.011 2.399 1.00 0.00 C ATOM 147 SG CYS A 182 0.836 5.677 3.603 1.00 0.00 S ATOM 0 H CYS A 182 1.409 8.769 0.919 1.00 0.00 H new ATOM 0 HA CYS A 182 2.869 6.449 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.102 7.952 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.094 7.118 1.933 1.00 0.00 H new ATOM 152 N LEU A 183 0.786 5.717 -0.544 1.00 0.00 N ATOM 153 CA LEU A 183 0.518 4.817 -1.669 1.00 0.00 C ATOM 154 C LEU A 183 1.687 4.578 -2.679 1.00 0.00 C ATOM 155 O LEU A 183 1.825 3.474 -3.203 1.00 0.00 O ATOM 156 CB LEU A 183 -0.715 5.456 -2.313 1.00 0.00 C ATOM 157 CG LEU A 183 -2.085 5.310 -1.652 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.120 6.001 -2.548 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.497 3.833 -1.481 1.00 0.00 C ATOM 0 H LEU A 183 0.180 6.537 -0.545 1.00 0.00 H new ATOM 0 HA LEU A 183 0.372 3.794 -1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.514 6.523 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.798 5.054 -3.323 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.035 5.760 -0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.109 5.911 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.864 7.055 -2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.124 5.529 -3.530 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.477 3.781 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.541 3.352 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.765 3.321 -0.857 1.00 0.00 H new ATOM 171 N SER A 184 2.507 5.606 -2.937 1.00 0.00 N ATOM 172 CA SER A 184 3.783 5.450 -3.702 1.00 0.00 C ATOM 173 C SER A 184 4.903 4.631 -2.956 1.00 0.00 C ATOM 174 O SER A 184 5.820 4.134 -3.614 1.00 0.00 O ATOM 175 CB SER A 184 4.295 6.839 -4.137 1.00 0.00 C ATOM 176 OG SER A 184 5.442 6.716 -4.983 1.00 0.00 O ATOM 0 H SER A 184 2.322 6.562 -2.633 1.00 0.00 H new ATOM 0 HA SER A 184 3.546 4.846 -4.578 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.505 7.374 -4.664 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.548 7.430 -3.257 1.00 0.00 H new ATOM 0 HG SER A 184 5.750 7.608 -5.249 1.00 0.00 H new ATOM 182 N LEU A 185 4.866 4.533 -1.612 1.00 0.00 N ATOM 183 CA LEU A 185 5.752 3.612 -0.834 1.00 0.00 C ATOM 184 C LEU A 185 5.281 2.133 -0.910 1.00 0.00 C ATOM 185 O LEU A 185 6.099 1.223 -1.077 1.00 0.00 O ATOM 186 CB LEU A 185 5.897 4.101 0.638 1.00 0.00 C ATOM 187 CG LEU A 185 6.298 5.575 0.883 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.235 5.915 2.380 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.698 5.905 0.340 1.00 0.00 C ATOM 0 H LEU A 185 4.231 5.080 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 185 6.739 3.639 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.946 3.927 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.638 3.469 1.127 1.00 0.00 H new ATOM 0 HG LEU A 185 5.578 6.185 0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.521 6.956 2.529 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.220 5.762 2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.920 5.269 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.928 6.952 0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.437 5.272 0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.723 5.726 -0.735 1.00 0.00 H new