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= -0.471 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 -19:sc= 0.0853 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.526 -0.414 1.457 1.00 0.00 N ATOM 32 CA CYS A 173 -1.516 0.463 0.760 1.00 0.00 C ATOM 33 C CYS A 173 -2.942 0.569 1.413 1.00 0.00 C ATOM 34 O CYS A 173 -3.547 1.645 1.364 1.00 0.00 O ATOM 35 CB CYS A 173 -1.489 0.034 -0.713 1.00 0.00 C ATOM 36 SG CYS A 173 -0.523 1.098 -1.783 1.00 0.00 S ATOM 0 HA CYS A 173 -1.219 1.507 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.092 -0.979 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.513 -0.002 -1.086 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.566 0.644 -3.000 1.00 0.00 H new ATOM 41 N SER A 174 -3.438 -0.499 2.070 1.00 0.00 N ATOM 42 CA SER A 174 -4.662 -0.440 2.933 1.00 0.00 C ATOM 43 C SER A 174 -4.698 0.587 4.115 1.00 0.00 C ATOM 44 O SER A 174 -5.754 0.836 4.699 1.00 0.00 O ATOM 45 CB SER A 174 -4.923 -1.863 3.477 1.00 0.00 C ATOM 46 OG SER A 174 -3.886 -2.315 4.357 1.00 0.00 O ATOM 0 H SER A 174 -3.014 -1.426 2.026 1.00 0.00 H new ATOM 0 HA SER A 174 -5.441 -0.061 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.876 -1.876 4.007 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.013 -2.557 2.641 1.00 0.00 H new ATOM 0 HG SER A 174 -4.097 -3.217 4.675 1.00 0.00 H new ATOM 52 N THR A 175 -3.540 1.144 4.471 1.00 0.00 N ATOM 53 CA THR A 175 -3.388 2.185 5.527 1.00 0.00 C ATOM 54 C THR A 175 -3.161 3.638 4.967 1.00 0.00 C ATOM 55 O THR A 175 -3.433 4.610 5.673 1.00 0.00 O ATOM 56 CB THR A 175 -2.277 1.735 6.525 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.981 1.814 5.936 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.461 0.302 7.067 1.00 0.00 C ATOM 0 H THR A 175 -2.654 0.889 4.034 1.00 0.00 H new ATOM 0 HA THR A 175 -4.335 2.265 6.060 1.00 0.00 H new ATOM 0 HB THR A 175 -2.369 2.430 7.359 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.308 1.527 6.588 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.648 0.066 7.754 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.413 0.232 7.593 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.452 -0.405 6.237 1.00 0.00 H new ATOM 66 N CYS A 176 -2.666 3.800 3.718 1.00 0.00 N ATOM 67 CA CYS A 176 -2.524 5.107 3.037 1.00 0.00 C ATOM 68 C CYS A 176 -3.896 5.720 2.590 1.00 0.00 C ATOM 69 O CYS A 176 -4.123 6.918 2.762 1.00 0.00 O ATOM 70 CB CYS A 176 -1.519 4.780 1.909 1.00 0.00 C ATOM 71 SG CYS A 176 0.041 4.240 2.636 1.00 0.00 S ATOM 0 H CYS A 176 -2.350 3.016 3.148 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.156 5.913 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.921 4.000 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.357 5.659 1.285 1.00 0.00 H new ATOM 76 N GLU A 177 -4.787 4.895 2.004 1.00 0.00 N ATOM 77 CA GLU A 177 -6.205 5.227 1.686 1.00 0.00 C ATOM 78 C GLU A 177 -6.507 6.538 0.899 1.00 0.00 C ATOM 79 O GLU A 177 -7.398 7.329 1.225 1.00 0.00 O ATOM 80 CB GLU A 177 -7.083 5.048 2.968 1.00 0.00 C ATOM 81 CG GLU A 177 -7.132 3.637 3.614 1.00 0.00 C ATOM 82 CD GLU A 177 -7.759 2.538 2.758 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.156 1.921 1.885 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.064 2.320 3.068 1.00 0.00 O ATOM 0 H GLU A 177 -4.538 3.945 1.727 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.488 4.500 0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.725 5.750 3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.104 5.340 2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.115 3.338 3.868 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.687 3.705 4.549 1.00 0.00 H new ATOM 92 N GLY A 178 -5.769 6.703 -0.199 1.00 0.00 N ATOM 93 CA GLY A 178 -5.857 7.911 -1.041 1.00 0.00 C ATOM 94 C GLY A 178 -4.751 8.978 -0.892 1.00 0.00 C ATOM 95 O GLY A 178 -4.784 9.976 -1.614 1.00 0.00 O ATOM 0 H GLY A 178 -5.096 6.013 -0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.875 7.592 -2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.814 8.391 -0.838 1.00 0.00 H new ATOM 99 N ASN A 179 -3.760 8.780 -0.003 1.00 0.00 N ATOM 100 CA ASN A 179 -2.594 9.674 0.108 1.00 0.00 C ATOM 101 C ASN A 179 -1.569 9.124 -0.868 1.00 0.00 C ATOM 102 O ASN A 179 -0.936 8.086 -0.650 1.00 0.00 O ATOM 103 CB ASN A 179 -2.000 9.602 1.528 1.00 0.00 C ATOM 104 CG ASN A 179 -1.106 10.785 1.862 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.054 10.849 1.476 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.629 11.763 2.544 1.00 0.00 N ATOM 0 H ASN A 179 -3.745 8.000 0.655 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.868 10.708 -0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.812 9.552 2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.426 8.681 1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.072 12.589 2.760 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.596 11.703 2.862 1.00 0.00 H new ATOM 113 N LEU A 180 -1.390 9.851 -1.945 1.00 0.00 N ATOM 114 CA LEU A 180 -0.571 9.346 -3.038 1.00 0.00 C ATOM 115 C LEU A 180 0.958 9.125 -2.806 1.00 0.00 C ATOM 116 O LEU A 180 1.577 8.317 -3.490 1.00 0.00 O ATOM 117 CB LEU A 180 -0.947 10.259 -4.210 1.00 0.00 C ATOM 118 CG LEU A 180 -2.140 9.848 -5.080 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.517 10.968 -6.063 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.917 8.539 -5.859 1.00 0.00 C ATOM 0 H LEU A 180 -1.789 10.778 -2.094 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.795 8.294 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.151 11.252 -3.809 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.075 10.349 -4.858 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.959 9.671 -4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.366 10.650 -6.668 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.784 11.866 -5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.669 11.183 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.803 8.313 -6.452 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.057 8.651 -6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.732 7.725 -5.158 1.00 0.00 H new ATOM 132 N ALA A 181 1.519 9.825 -1.825 1.00 0.00 N ATOM 133 CA ALA A 181 2.876 9.561 -1.297 1.00 0.00 C ATOM 134 C ALA A 181 2.950 8.277 -0.405 1.00 0.00 C ATOM 135 O ALA A 181 3.821 7.440 -0.630 1.00 0.00 O ATOM 136 CB ALA A 181 3.334 10.796 -0.533 1.00 0.00 C ATOM 0 H ALA A 181 1.049 10.602 -1.362 1.00 0.00 H new ATOM 0 HA ALA A 181 3.543 9.363 -2.136 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.334 10.626 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.353 11.654 -1.205 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.644 10.993 0.287 1.00 0.00 H new ATOM 142 N CYS A 182 2.038 8.108 0.580 1.00 0.00 N ATOM 143 CA CYS A 182 1.879 6.832 1.347 1.00 0.00 C ATOM 144 C CYS A 182 1.665 5.577 0.443 1.00 0.00 C ATOM 145 O CYS A 182 2.312 4.535 0.579 1.00 0.00 O ATOM 146 CB CYS A 182 0.803 7.127 2.384 1.00 0.00 C ATOM 147 SG CYS A 182 0.722 5.826 3.622 1.00 0.00 S ATOM 0 H CYS A 182 1.392 8.841 0.871 1.00 0.00 H new ATOM 0 HA CYS A 182 2.794 6.531 1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.012 8.081 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.164 7.225 1.891 1.00 0.00 H new ATOM 152 N LEU A 183 0.764 5.750 -0.516 1.00 0.00 N ATOM 153 CA LEU A 183 0.519 4.822 -1.621 1.00 0.00 C ATOM 154 C LEU A 183 1.705 4.568 -2.609 1.00 0.00 C ATOM 155 O LEU A 183 1.854 3.452 -3.103 1.00 0.00 O ATOM 156 CB LEU A 183 -0.704 5.441 -2.302 1.00 0.00 C ATOM 157 CG LEU A 183 -2.083 5.327 -1.656 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.102 5.999 -2.584 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.509 3.859 -1.442 1.00 0.00 C ATOM 0 H LEU A 183 0.159 6.571 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 183 0.373 3.808 -1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.497 6.503 -2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.776 5.002 -3.297 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.042 5.808 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.096 5.930 -2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.836 7.048 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.099 5.498 -3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.496 3.830 -0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.543 3.346 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.789 3.362 -0.791 1.00 0.00 H new ATOM 171 N SER A 184 2.524 5.591 -2.887 1.00 0.00 N ATOM 172 CA SER A 184 3.807 5.420 -3.643 1.00 0.00 C ATOM 173 C SER A 184 4.916 4.604 -2.883 1.00 0.00 C ATOM 174 O SER A 184 5.837 4.097 -3.529 1.00 0.00 O ATOM 175 CB SER A 184 4.338 6.799 -4.089 1.00 0.00 C ATOM 176 OG SER A 184 5.493 6.654 -4.920 1.00 0.00 O ATOM 0 H SER A 184 2.335 6.553 -2.606 1.00 0.00 H new ATOM 0 HA SER A 184 3.566 4.811 -4.514 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.559 7.336 -4.631 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.587 7.398 -3.213 1.00 0.00 H new ATOM 0 HG SER A 184 5.881 5.764 -4.788 1.00 0.00 H new ATOM 182 N LEU A 185 4.867 4.520 -1.539 1.00 0.00 N ATOM 183 CA LEU A 185 5.732 3.592 -0.746 1.00 0.00 C ATOM 184 C LEU A 185 5.256 2.118 -0.867 1.00 0.00 C ATOM 185 O LEU A 185 6.073 1.210 -1.050 1.00 0.00 O ATOM 186 CB LEU A 185 5.839 4.061 0.736 1.00 0.00 C ATOM 187 CG LEU A 185 6.225 5.535 1.004 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.117 5.861 2.502 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.637 5.878 0.503 1.00 0.00 C ATOM 0 H LEU A 185 4.237 5.083 -0.967 1.00 0.00 H new ATOM 0 HA LEU A 185 6.736 3.626 -1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.878 3.875 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.572 3.427 1.235 1.00 0.00 H new ATOM 0 HG LEU A 185 5.518 6.146 0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.393 6.902 2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.092 5.699 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.789 5.213 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.855 6.924 0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.366 5.245 1.008 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.693 5.709 -0.572 1.00 0.00 H new