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= -0.377 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 -0.549 -0.493 1.423 1.00 0.00 N ATOM 32 CA CYS A 173 -1.517 0.431 0.744 1.00 0.00 C ATOM 33 C CYS A 173 -2.940 0.577 1.397 1.00 0.00 C ATOM 34 O CYS A 173 -3.527 1.664 1.346 1.00 0.00 O ATOM 35 CB CYS A 173 -1.519 0.023 -0.733 1.00 0.00 C ATOM 36 SG CYS A 173 -0.562 1.067 -1.835 1.00 0.00 S ATOM 0 HA CYS A 173 -1.177 1.459 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.140 -0.996 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.551 0.007 -1.084 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.647 0.610 -3.049 1.00 0.00 H new ATOM 41 N SER A 174 -3.453 -0.484 2.050 1.00 0.00 N ATOM 42 CA SER A 174 -4.655 -0.403 2.939 1.00 0.00 C ATOM 43 C SER A 174 -4.648 0.641 4.106 1.00 0.00 C ATOM 44 O SER A 174 -5.698 0.961 4.664 1.00 0.00 O ATOM 45 CB SER A 174 -4.913 -1.817 3.508 1.00 0.00 C ATOM 46 OG SER A 174 -3.857 -2.264 4.368 1.00 0.00 O ATOM 0 H SER A 174 -3.057 -1.422 1.985 1.00 0.00 H new ATOM 0 HA SER A 174 -5.450 -0.028 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.852 -1.817 4.061 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.029 -2.521 2.684 1.00 0.00 H new ATOM 0 HG SER A 174 -4.066 -3.161 4.704 1.00 0.00 H new ATOM 52 N THR A 175 -3.465 1.138 4.472 1.00 0.00 N ATOM 53 CA THR A 175 -3.264 2.176 5.521 1.00 0.00 C ATOM 54 C THR A 175 -3.030 3.629 4.960 1.00 0.00 C ATOM 55 O THR A 175 -3.236 4.602 5.688 1.00 0.00 O ATOM 56 CB THR A 175 -2.124 1.699 6.475 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.845 1.796 5.853 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.278 0.249 6.981 1.00 0.00 C ATOM 0 H THR A 175 -2.591 0.832 4.045 1.00 0.00 H new ATOM 0 HA THR A 175 -4.193 2.276 6.082 1.00 0.00 H new ATOM 0 HB THR A 175 -2.204 2.371 7.330 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.154 1.492 6.477 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.443 0.002 7.637 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.213 0.154 7.533 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.286 -0.434 6.131 1.00 0.00 H new ATOM 66 N CYS A 176 -2.599 3.792 3.688 1.00 0.00 N ATOM 67 CA CYS A 176 -2.459 5.102 3.010 1.00 0.00 C ATOM 68 C CYS A 176 -3.834 5.729 2.602 1.00 0.00 C ATOM 69 O CYS A 176 -4.051 6.926 2.793 1.00 0.00 O ATOM 70 CB CYS A 176 -1.485 4.776 1.856 1.00 0.00 C ATOM 71 SG CYS A 176 0.086 4.231 2.554 1.00 0.00 S ATOM 0 H CYS A 176 -2.335 3.005 3.095 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.066 5.899 3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.904 3.998 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.334 5.655 1.230 1.00 0.00 H new ATOM 76 N GLU A 177 -4.739 4.918 2.019 1.00 0.00 N ATOM 77 CA GLU A 177 -6.166 5.264 1.751 1.00 0.00 C ATOM 78 C GLU A 177 -6.470 6.562 0.944 1.00 0.00 C ATOM 79 O GLU A 177 -7.329 7.380 1.288 1.00 0.00 O ATOM 80 CB GLU A 177 -6.989 5.137 3.072 1.00 0.00 C ATOM 81 CG GLU A 177 -7.026 3.726 3.716 1.00 0.00 C ATOM 82 CD GLU A 177 -7.793 3.657 5.031 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.984 3.376 5.116 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.007 3.939 6.104 1.00 0.00 O ATOM 0 H GLU A 177 -4.500 3.976 1.710 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.500 4.522 1.026 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.580 5.837 3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.013 5.450 2.870 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.476 3.029 3.009 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.003 3.391 3.887 1.00 0.00 H new ATOM 92 N GLY A 178 -5.775 6.689 -0.188 1.00 0.00 N ATOM 93 CA GLY A 178 -5.876 7.888 -1.046 1.00 0.00 C ATOM 94 C GLY A 178 -4.773 8.962 -0.917 1.00 0.00 C ATOM 95 O GLY A 178 -4.806 9.946 -1.655 1.00 0.00 O ATOM 0 H GLY A 178 -5.133 5.979 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.900 7.556 -2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.834 8.366 -0.842 1.00 0.00 H new ATOM 99 N ASN A 179 -3.782 8.778 -0.024 1.00 0.00 N ATOM 100 CA ASN A 179 -2.623 9.679 0.083 1.00 0.00 C ATOM 101 C ASN A 179 -1.601 9.140 -0.901 1.00 0.00 C ATOM 102 O ASN A 179 -0.963 8.102 -0.691 1.00 0.00 O ATOM 103 CB ASN A 179 -2.021 9.599 1.500 1.00 0.00 C ATOM 104 CG ASN A 179 -1.144 10.788 1.854 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.027 10.855 1.501 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.688 11.770 2.516 1.00 0.00 N ATOM 0 H ASN A 179 -3.764 8.004 0.640 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.903 10.713 -0.118 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.830 9.526 2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.433 8.685 1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.138 12.599 2.742 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.663 11.710 2.808 1.00 0.00 H new ATOM 113 N LEU A 180 -1.433 9.871 -1.977 1.00 0.00 N ATOM 114 CA LEU A 180 -0.614 9.376 -3.074 1.00 0.00 C ATOM 115 C LEU A 180 0.916 9.159 -2.834 1.00 0.00 C ATOM 116 O LEU A 180 1.537 8.331 -3.494 1.00 0.00 O ATOM 117 CB LEU A 180 -0.994 10.297 -4.238 1.00 0.00 C ATOM 118 CG LEU A 180 -2.188 9.889 -5.110 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.609 11.029 -6.050 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.942 8.610 -5.931 1.00 0.00 C ATOM 0 H LEU A 180 -1.841 10.794 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.834 8.326 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.200 11.286 -3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.123 10.395 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.995 9.674 -4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.457 10.708 -6.654 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.893 11.901 -5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.776 11.288 -6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.828 8.382 -6.523 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.091 8.762 -6.595 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.733 7.780 -5.257 1.00 0.00 H new ATOM 132 N ALA A 181 1.476 9.878 -1.863 1.00 0.00 N ATOM 133 CA ALA A 181 2.832 9.623 -1.329 1.00 0.00 C ATOM 134 C ALA A 181 2.919 8.333 -0.446 1.00 0.00 C ATOM 135 O ALA A 181 3.804 7.512 -0.674 1.00 0.00 O ATOM 136 CB ALA A 181 3.265 10.854 -0.542 1.00 0.00 C ATOM 0 H ALA A 181 1.005 10.663 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 181 3.504 9.441 -2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.264 10.693 -0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.277 11.722 -1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.565 11.028 0.275 1.00 0.00 H new ATOM 142 N CYS A 182 2.006 8.145 0.535 1.00 0.00 N ATOM 143 CA CYS A 182 1.870 6.864 1.295 1.00 0.00 C ATOM 144 C CYS A 182 1.652 5.617 0.386 1.00 0.00 C ATOM 145 O CYS A 182 2.308 4.581 0.509 1.00 0.00 O ATOM 146 CB CYS A 182 0.809 7.132 2.354 1.00 0.00 C ATOM 147 SG CYS A 182 0.764 5.804 3.565 1.00 0.00 S ATOM 0 H CYS A 182 1.345 8.865 0.826 1.00 0.00 H new ATOM 0 HA CYS A 182 2.798 6.575 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.018 8.078 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.167 7.231 1.880 1.00 0.00 H new ATOM 152 N LEU A 183 0.739 5.785 -0.563 1.00 0.00 N ATOM 153 CA LEU A 183 0.496 4.853 -1.666 1.00 0.00 C ATOM 154 C LEU A 183 1.691 4.583 -2.640 1.00 0.00 C ATOM 155 O LEU A 183 1.833 3.468 -3.140 1.00 0.00 O ATOM 156 CB LEU A 183 -0.726 5.467 -2.351 1.00 0.00 C ATOM 157 CG LEU A 183 -2.107 5.338 -1.708 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.131 6.009 -2.633 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.523 3.865 -1.511 1.00 0.00 C ATOM 0 H LEU A 183 0.125 6.599 -0.590 1.00 0.00 H new ATOM 0 HA LEU A 183 0.343 3.840 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.526 6.531 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.791 5.033 -3.349 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.070 5.812 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.125 5.929 -2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.873 7.061 -2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.123 5.515 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.510 3.824 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.552 3.363 -2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.801 3.366 -0.864 1.00 0.00 H new ATOM 171 N SER A 184 2.531 5.595 -2.891 1.00 0.00 N ATOM 172 CA SER A 184 3.834 5.416 -3.605 1.00 0.00 C ATOM 173 C SER A 184 4.915 4.595 -2.804 1.00 0.00 C ATOM 174 O SER A 184 5.836 4.051 -3.420 1.00 0.00 O ATOM 175 CB SER A 184 4.381 6.795 -4.030 1.00 0.00 C ATOM 176 OG SER A 184 5.536 6.650 -4.860 1.00 0.00 O ATOM 0 H SER A 184 2.343 6.559 -2.614 1.00 0.00 H new ATOM 0 HA SER A 184 3.624 4.806 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.610 7.348 -4.566 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.635 7.379 -3.145 1.00 0.00 H new ATOM 0 HG SER A 184 5.866 7.536 -5.119 1.00 0.00 H new ATOM 182 N LEU A 185 4.842 4.539 -1.458 1.00 0.00 N ATOM 183 CA LEU A 185 5.682 3.616 -0.624 1.00 0.00 C ATOM 184 C LEU A 185 5.227 2.131 -0.695 1.00 0.00 C ATOM 185 O LEU A 185 6.053 1.214 -0.624 1.00 0.00 O ATOM 186 CB LEU A 185 5.725 4.086 0.863 1.00 0.00 C ATOM 187 CG LEU A 185 6.030 5.574 1.149 1.00 0.00 C ATOM 188 CD1 LEU A 185 5.891 5.881 2.648 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.422 6.001 0.656 1.00 0.00 C ATOM 0 H LEU A 185 4.209 5.122 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 185 6.684 3.663 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.761 3.851 1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.474 3.487 1.380 1.00 0.00 H new ATOM 0 HG LEU A 185 5.294 6.152 0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.110 6.934 2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 185 4.873 5.663 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.591 5.264 3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.581 7.055 0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.184 5.403 1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.489 5.848 -0.421 1.00 0.00 H new