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= -3.92! 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=-1.6!) USER MOD Single : A 184 SER OG : rot 104:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.521 -0.229 1.338 1.00 0.00 N ATOM 32 CA CYS A 173 -1.552 0.588 0.630 1.00 0.00 C ATOM 33 C CYS A 173 -2.998 0.587 1.237 1.00 0.00 C ATOM 34 O CYS A 173 -3.667 1.625 1.197 1.00 0.00 O ATOM 35 CB CYS A 173 -1.452 0.250 -0.857 1.00 0.00 C ATOM 36 SG CYS A 173 -0.601 1.529 -1.773 1.00 0.00 S ATOM 0 HA CYS A 173 -1.324 1.643 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.926 -0.697 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.453 0.114 -1.267 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.539 1.196 -3.028 1.00 0.00 H new ATOM 41 N SER A 174 -3.448 -0.529 1.846 1.00 0.00 N ATOM 42 CA SER A 174 -4.691 -0.553 2.687 1.00 0.00 C ATOM 43 C SER A 174 -4.788 0.448 3.894 1.00 0.00 C ATOM 44 O SER A 174 -5.876 0.683 4.420 1.00 0.00 O ATOM 45 CB SER A 174 -4.924 -1.998 3.184 1.00 0.00 C ATOM 46 OG SER A 174 -3.861 -2.477 4.016 1.00 0.00 O ATOM 0 H SER A 174 -2.978 -1.432 1.779 1.00 0.00 H new ATOM 0 HA SER A 174 -5.472 -0.196 2.016 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.861 -2.040 3.739 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.033 -2.660 2.325 1.00 0.00 H new ATOM 0 HG SER A 174 -4.058 -3.393 4.304 1.00 0.00 H new ATOM 52 N THR A 175 -3.656 1.025 4.308 1.00 0.00 N ATOM 53 CA THR A 175 -3.565 2.036 5.400 1.00 0.00 C ATOM 54 C THR A 175 -3.262 3.499 4.905 1.00 0.00 C ATOM 55 O THR A 175 -3.548 4.451 5.633 1.00 0.00 O ATOM 56 CB THR A 175 -2.556 1.541 6.479 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.217 1.576 5.991 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.834 0.114 6.993 1.00 0.00 C ATOM 0 H THR A 175 -2.750 0.807 3.893 1.00 0.00 H new ATOM 0 HA THR A 175 -4.554 2.120 5.850 1.00 0.00 H new ATOM 0 HB THR A 175 -2.688 2.233 7.311 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.606 1.262 6.690 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.088 -0.155 7.741 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.827 0.076 7.441 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.784 -0.589 6.161 1.00 0.00 H new ATOM 66 N CYS A 176 -2.686 3.702 3.695 1.00 0.00 N ATOM 67 CA CYS A 176 -2.504 5.041 3.078 1.00 0.00 C ATOM 68 C CYS A 176 -3.863 5.709 2.658 1.00 0.00 C ATOM 69 O CYS A 176 -4.047 6.911 2.851 1.00 0.00 O ATOM 70 CB CYS A 176 -1.507 4.763 1.931 1.00 0.00 C ATOM 71 SG CYS A 176 0.064 4.190 2.604 1.00 0.00 S ATOM 0 H CYS A 176 -2.333 2.940 3.117 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.111 5.795 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.918 4.013 1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.352 5.669 1.345 1.00 0.00 H new ATOM 76 N GLU A 177 -4.787 4.922 2.069 1.00 0.00 N ATOM 77 CA GLU A 177 -6.201 5.294 1.783 1.00 0.00 C ATOM 78 C GLU A 177 -6.492 6.641 1.063 1.00 0.00 C ATOM 79 O GLU A 177 -7.357 7.435 1.440 1.00 0.00 O ATOM 80 CB GLU A 177 -7.064 5.069 3.066 1.00 0.00 C ATOM 81 CG GLU A 177 -7.173 3.617 3.608 1.00 0.00 C ATOM 82 CD GLU A 177 -7.913 2.630 2.708 1.00 0.00 C ATOM 83 OE1 GLU A 177 -9.111 2.387 2.796 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.098 2.051 1.786 1.00 0.00 O ATOM 0 H GLU A 177 -4.567 3.973 1.766 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.504 4.612 0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.657 5.695 3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.072 5.429 2.861 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.166 3.237 3.783 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.675 3.646 4.575 1.00 0.00 H new ATOM 92 N GLY A 178 -5.772 6.833 -0.042 1.00 0.00 N ATOM 93 CA GLY A 178 -5.860 8.074 -0.835 1.00 0.00 C ATOM 94 C GLY A 178 -4.725 9.109 -0.691 1.00 0.00 C ATOM 95 O GLY A 178 -4.747 10.120 -1.394 1.00 0.00 O ATOM 0 H GLY A 178 -5.117 6.146 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.925 7.794 -1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.797 8.568 -0.578 1.00 0.00 H new ATOM 99 N ASN A 179 -3.721 8.870 0.174 1.00 0.00 N ATOM 100 CA ASN A 179 -2.534 9.734 0.276 1.00 0.00 C ATOM 101 C ASN A 179 -1.548 9.193 -0.746 1.00 0.00 C ATOM 102 O ASN A 179 -0.906 8.152 -0.565 1.00 0.00 O ATOM 103 CB ASN A 179 -1.906 9.614 1.677 1.00 0.00 C ATOM 104 CG ASN A 179 -0.983 10.771 2.023 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.176 10.813 1.631 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.477 11.754 2.721 1.00 0.00 N ATOM 0 H ASN A 179 -3.711 8.078 0.817 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.790 10.779 0.104 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.701 9.558 2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.346 8.681 1.738 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.897 12.563 2.943 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.443 11.714 3.045 1.00 0.00 H new ATOM 113 N LEU A 180 -1.424 9.925 -1.830 1.00 0.00 N ATOM 114 CA LEU A 180 -0.640 9.435 -2.956 1.00 0.00 C ATOM 115 C LEU A 180 0.892 9.205 -2.762 1.00 0.00 C ATOM 116 O LEU A 180 1.484 8.367 -3.436 1.00 0.00 O ATOM 117 CB LEU A 180 -1.050 10.368 -4.107 1.00 0.00 C ATOM 118 CG LEU A 180 -2.242 9.931 -4.966 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.693 11.056 -5.911 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.982 8.651 -5.782 1.00 0.00 C ATOM 0 H LEU A 180 -1.844 10.845 -1.962 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.872 8.388 -3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.277 11.347 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.189 10.496 -4.763 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.037 9.705 -4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.540 10.714 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.989 11.926 -5.325 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.870 11.327 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.870 8.404 -6.364 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.140 8.813 -6.455 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.752 7.828 -5.105 1.00 0.00 H new ATOM 132 N ALA A 181 1.483 9.917 -1.805 1.00 0.00 N ATOM 133 CA ALA A 181 2.845 9.648 -1.297 1.00 0.00 C ATOM 134 C ALA A 181 2.931 8.310 -0.476 1.00 0.00 C ATOM 135 O ALA A 181 3.755 7.459 -0.802 1.00 0.00 O ATOM 136 CB ALA A 181 3.265 10.881 -0.493 1.00 0.00 C ATOM 0 H ALA A 181 1.031 10.709 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 181 3.539 9.488 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.269 10.731 -0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.259 11.757 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.567 11.034 0.330 1.00 0.00 H new ATOM 142 N CYS A 182 2.059 8.098 0.535 1.00 0.00 N ATOM 143 CA CYS A 182 1.928 6.799 1.272 1.00 0.00 C ATOM 144 C CYS A 182 1.684 5.554 0.366 1.00 0.00 C ATOM 145 O CYS A 182 2.363 4.528 0.454 1.00 0.00 O ATOM 146 CB CYS A 182 0.890 7.075 2.353 1.00 0.00 C ATOM 147 SG CYS A 182 0.818 5.755 3.572 1.00 0.00 S ATOM 0 H CYS A 182 1.420 8.818 0.872 1.00 0.00 H new ATOM 0 HA CYS A 182 2.868 6.487 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.126 8.015 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.090 7.196 1.892 1.00 0.00 H new ATOM 152 N LEU A 183 0.714 5.714 -0.524 1.00 0.00 N ATOM 153 CA LEU A 183 0.402 4.783 -1.618 1.00 0.00 C ATOM 154 C LEU A 183 1.536 4.528 -2.678 1.00 0.00 C ATOM 155 O LEU A 183 1.607 3.438 -3.243 1.00 0.00 O ATOM 156 CB LEU A 183 -0.804 5.490 -2.270 1.00 0.00 C ATOM 157 CG LEU A 183 -2.185 5.462 -1.614 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.172 6.235 -2.505 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.733 4.034 -1.442 1.00 0.00 C ATOM 0 H LEU A 183 0.095 6.525 -0.510 1.00 0.00 H new ATOM 0 HA LEU A 183 0.238 3.775 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.531 6.538 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.917 5.070 -3.270 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.081 5.910 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.161 6.222 -2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.835 7.266 -2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.220 5.765 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.715 4.075 -0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.818 3.557 -2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.054 3.457 -0.814 1.00 0.00 H new ATOM 171 N SER A 184 2.374 5.536 -2.972 1.00 0.00 N ATOM 172 CA SER A 184 3.586 5.369 -3.843 1.00 0.00 C ATOM 173 C SER A 184 4.735 4.519 -3.196 1.00 0.00 C ATOM 174 O SER A 184 5.428 3.787 -3.905 1.00 0.00 O ATOM 175 CB SER A 184 4.121 6.746 -4.301 1.00 0.00 C ATOM 176 OG SER A 184 3.185 7.425 -5.137 1.00 0.00 O ATOM 0 H SER A 184 2.247 6.487 -2.625 1.00 0.00 H new ATOM 0 HA SER A 184 3.249 4.798 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.341 7.360 -3.427 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.059 6.611 -4.840 1.00 0.00 H new ATOM 0 HG SER A 184 2.739 8.130 -4.623 1.00 0.00 H new ATOM 182 N LEU A 185 4.956 4.629 -1.872 1.00 0.00 N ATOM 183 CA LEU A 185 5.909 3.746 -1.127 1.00 0.00 C ATOM 184 C LEU A 185 5.478 2.258 -0.965 1.00 0.00 C ATOM 185 O LEU A 185 6.324 1.362 -0.890 1.00 0.00 O ATOM 186 CB LEU A 185 6.205 4.354 0.280 1.00 0.00 C ATOM 187 CG LEU A 185 6.548 5.857 0.423 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.712 6.234 1.904 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.809 6.255 -0.356 1.00 0.00 C ATOM 0 H LEU A 185 4.491 5.320 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 185 6.801 3.717 -1.753 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.333 4.161 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.035 3.791 0.707 1.00 0.00 H new ATOM 0 HG LEU A 185 5.712 6.408 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.953 7.294 1.985 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.783 6.031 2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.517 5.644 2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.001 7.319 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.660 5.683 0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.663 6.046 -1.416 1.00 0.00 H new