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= -0.358 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 87:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.504 -0.453 1.438 1.00 0.00 N ATOM 32 CA CYS A 173 -1.470 0.451 0.739 1.00 0.00 C ATOM 33 C CYS A 173 -2.904 0.570 1.371 1.00 0.00 C ATOM 34 O CYS A 173 -3.497 1.653 1.322 1.00 0.00 O ATOM 35 CB CYS A 173 -1.426 0.043 -0.740 1.00 0.00 C ATOM 36 SG CYS A 173 -0.441 1.104 -1.803 1.00 0.00 S ATOM 0 HA CYS A 173 -1.159 1.488 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.037 -0.973 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.446 0.019 -1.123 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.481 0.655 -3.022 1.00 0.00 H new ATOM 41 N SER A 174 -3.419 -0.497 2.014 1.00 0.00 N ATOM 42 CA SER A 174 -4.651 -0.433 2.864 1.00 0.00 C ATOM 43 C SER A 174 -4.687 0.582 4.057 1.00 0.00 C ATOM 44 O SER A 174 -5.745 0.829 4.638 1.00 0.00 O ATOM 45 CB SER A 174 -4.935 -1.857 3.392 1.00 0.00 C ATOM 46 OG SER A 174 -3.913 -2.329 4.278 1.00 0.00 O ATOM 0 H SER A 174 -3.004 -1.428 1.967 1.00 0.00 H new ATOM 0 HA SER A 174 -5.418 -0.039 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.893 -1.864 3.912 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.025 -2.542 2.549 1.00 0.00 H new ATOM 0 HG SER A 174 -4.138 -3.232 4.586 1.00 0.00 H new ATOM 52 N THR A 175 -3.529 1.130 4.427 1.00 0.00 N ATOM 53 CA THR A 175 -3.382 2.162 5.492 1.00 0.00 C ATOM 54 C THR A 175 -3.129 3.617 4.946 1.00 0.00 C ATOM 55 O THR A 175 -3.370 4.586 5.667 1.00 0.00 O ATOM 56 CB THR A 175 -2.301 1.691 6.511 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.991 1.740 5.950 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.533 0.264 7.050 1.00 0.00 C ATOM 0 H THR A 175 -2.641 0.874 3.995 1.00 0.00 H new ATOM 0 HA THR A 175 -4.338 2.251 6.008 1.00 0.00 H new ATOM 0 HB THR A 175 -2.390 2.391 7.342 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.338 1.440 6.617 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.741 0.007 7.753 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.497 0.219 7.557 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.526 -0.444 6.221 1.00 0.00 H new ATOM 66 N CYS A 176 -2.649 3.785 3.693 1.00 0.00 N ATOM 67 CA CYS A 176 -2.502 5.097 3.021 1.00 0.00 C ATOM 68 C CYS A 176 -3.876 5.718 2.590 1.00 0.00 C ATOM 69 O CYS A 176 -4.098 6.915 2.777 1.00 0.00 O ATOM 70 CB CYS A 176 -1.512 4.775 1.880 1.00 0.00 C ATOM 71 SG CYS A 176 0.054 4.227 2.587 1.00 0.00 S ATOM 0 H CYS A 176 -2.349 3.002 3.112 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.120 5.894 3.660 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.924 4.000 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.355 5.657 1.259 1.00 0.00 H new ATOM 76 N GLU A 177 -4.772 4.902 2.000 1.00 0.00 N ATOM 77 CA GLU A 177 -6.192 5.240 1.695 1.00 0.00 C ATOM 78 C GLU A 177 -6.497 6.563 0.931 1.00 0.00 C ATOM 79 O GLU A 177 -7.380 7.352 1.278 1.00 0.00 O ATOM 80 CB GLU A 177 -7.062 5.042 2.978 1.00 0.00 C ATOM 81 CG GLU A 177 -7.117 3.618 3.595 1.00 0.00 C ATOM 82 CD GLU A 177 -7.747 2.542 2.713 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.145 1.939 1.830 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.057 2.329 3.009 1.00 0.00 O ATOM 0 H GLU A 177 -4.527 3.955 1.710 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.480 4.525 0.924 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.694 5.726 3.743 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.082 5.346 2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.102 3.310 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.674 3.668 4.531 1.00 0.00 H new ATOM 92 N GLY A 178 -5.771 6.738 -0.174 1.00 0.00 N ATOM 93 CA GLY A 178 -5.868 7.957 -1.000 1.00 0.00 C ATOM 94 C GLY A 178 -4.756 9.018 -0.858 1.00 0.00 C ATOM 95 O GLY A 178 -4.786 10.016 -1.578 1.00 0.00 O ATOM 0 H GLY A 178 -5.104 6.051 -0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.905 7.650 -2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.820 8.438 -0.775 1.00 0.00 H new ATOM 99 N ASN A 179 -3.762 8.813 0.028 1.00 0.00 N ATOM 100 CA ASN A 179 -2.591 9.700 0.136 1.00 0.00 C ATOM 101 C ASN A 179 -1.580 9.147 -0.853 1.00 0.00 C ATOM 102 O ASN A 179 -0.952 8.102 -0.646 1.00 0.00 O ATOM 103 CB ASN A 179 -1.987 9.611 1.550 1.00 0.00 C ATOM 104 CG ASN A 179 -1.073 10.777 1.886 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.084 10.831 1.486 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.572 11.753 2.588 1.00 0.00 N ATOM 0 H ASN A 179 -3.749 8.032 0.684 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.858 10.739 -0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.795 9.569 2.281 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.426 8.681 1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.999 12.568 2.808 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.536 11.703 2.918 1.00 0.00 H new ATOM 113 N LEU A 180 -1.410 9.875 -1.931 1.00 0.00 N ATOM 114 CA LEU A 180 -0.605 9.371 -3.032 1.00 0.00 C ATOM 115 C LEU A 180 0.925 9.142 -2.807 1.00 0.00 C ATOM 116 O LEU A 180 1.532 8.315 -3.481 1.00 0.00 O ATOM 117 CB LEU A 180 -0.985 10.288 -4.200 1.00 0.00 C ATOM 118 CG LEU A 180 -2.183 9.881 -5.065 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.568 11.005 -6.040 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.966 8.576 -5.852 1.00 0.00 C ATOM 0 H LEU A 180 -1.808 10.803 -2.074 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.838 8.322 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.185 11.280 -3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.116 10.378 -4.852 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.996 9.701 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.421 10.689 -6.641 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.833 11.900 -5.477 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.724 11.224 -6.694 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.856 8.353 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.111 8.691 -6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.777 7.759 -5.156 1.00 0.00 H new ATOM 132 N ALA A 181 1.499 9.854 -1.841 1.00 0.00 N ATOM 133 CA ALA A 181 2.858 9.591 -1.317 1.00 0.00 C ATOM 134 C ALA A 181 2.940 8.301 -0.431 1.00 0.00 C ATOM 135 O ALA A 181 3.816 7.471 -0.661 1.00 0.00 O ATOM 136 CB ALA A 181 3.308 10.827 -0.547 1.00 0.00 C ATOM 0 H ALA A 181 1.037 10.642 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 181 3.526 9.397 -2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.309 10.663 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.321 11.688 -1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.616 11.016 0.274 1.00 0.00 H new ATOM 142 N CYS A 182 2.028 8.117 0.551 1.00 0.00 N ATOM 143 CA CYS A 182 1.879 6.835 1.307 1.00 0.00 C ATOM 144 C CYS A 182 1.661 5.588 0.393 1.00 0.00 C ATOM 145 O CYS A 182 2.318 4.551 0.512 1.00 0.00 O ATOM 146 CB CYS A 182 0.811 7.117 2.355 1.00 0.00 C ATOM 147 SG CYS A 182 0.740 5.805 3.582 1.00 0.00 S ATOM 0 H CYS A 182 1.375 8.843 0.846 1.00 0.00 H new ATOM 0 HA CYS A 182 2.799 6.533 1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.022 8.067 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.160 7.218 1.870 1.00 0.00 H new ATOM 152 N LEU A 183 0.750 5.765 -0.557 1.00 0.00 N ATOM 153 CA LEU A 183 0.498 4.845 -1.669 1.00 0.00 C ATOM 154 C LEU A 183 1.672 4.591 -2.675 1.00 0.00 C ATOM 155 O LEU A 183 1.775 3.499 -3.232 1.00 0.00 O ATOM 156 CB LEU A 183 -0.734 5.465 -2.331 1.00 0.00 C ATOM 157 CG LEU A 183 -2.105 5.338 -1.670 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.141 6.016 -2.574 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.521 3.865 -1.469 1.00 0.00 C ATOM 0 H LEU A 183 0.141 6.583 -0.578 1.00 0.00 H new ATOM 0 HA LEU A 183 0.363 3.828 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.533 6.529 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.815 5.036 -3.330 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.053 5.810 -0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.128 5.936 -2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.883 7.068 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.150 5.527 -3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.502 3.825 -0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.564 3.364 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.791 3.364 -0.833 1.00 0.00 H new ATOM 171 N SER A 184 2.523 5.599 -2.902 1.00 0.00 N ATOM 172 CA SER A 184 3.804 5.430 -3.664 1.00 0.00 C ATOM 173 C SER A 184 4.895 4.582 -2.911 1.00 0.00 C ATOM 174 O SER A 184 5.744 3.967 -3.561 1.00 0.00 O ATOM 175 CB SER A 184 4.373 6.807 -4.075 1.00 0.00 C ATOM 176 OG SER A 184 3.500 7.497 -4.969 1.00 0.00 O ATOM 0 H SER A 184 2.362 6.551 -2.574 1.00 0.00 H new ATOM 0 HA SER A 184 3.548 4.856 -4.554 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.534 7.414 -3.184 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.345 6.672 -4.549 1.00 0.00 H new ATOM 0 HG SER A 184 2.842 8.009 -4.454 1.00 0.00 H new ATOM 182 N LEU A 185 4.895 4.564 -1.561 1.00 0.00 N ATOM 183 CA LEU A 185 5.761 3.644 -0.759 1.00 0.00 C ATOM 184 C LEU A 185 5.282 2.167 -0.818 1.00 0.00 C ATOM 185 O LEU A 185 6.094 1.249 -0.977 1.00 0.00 O ATOM 186 CB LEU A 185 5.885 4.151 0.710 1.00 0.00 C ATOM 187 CG LEU A 185 6.313 5.619 0.945 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.231 5.974 2.438 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.728 5.917 0.423 1.00 0.00 C ATOM 0 H LEU A 185 4.307 5.174 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 185 6.753 3.657 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.920 4.004 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.601 3.510 1.224 1.00 0.00 H new ATOM 0 HG LEU A 185 5.616 6.237 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.536 7.010 2.583 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.206 5.845 2.787 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.892 5.319 3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.974 6.961 0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.447 5.275 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.768 5.726 -0.649 1.00 0.00 H new