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= -0.451 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=-1.4!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.505 -0.421 1.468 1.00 0.00 N ATOM 32 CA CYS A 173 -1.485 0.461 0.759 1.00 0.00 C ATOM 33 C CYS A 173 -2.922 0.564 1.390 1.00 0.00 C ATOM 34 O CYS A 173 -3.540 1.631 1.322 1.00 0.00 O ATOM 35 CB CYS A 173 -1.444 0.025 -0.712 1.00 0.00 C ATOM 36 SG CYS A 173 -0.469 1.074 -1.790 1.00 0.00 S ATOM 0 HA CYS A 173 -1.185 1.503 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.048 -0.989 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.465 -0.011 -1.092 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.508 0.606 -3.002 1.00 0.00 H new ATOM 41 N SER A 174 -3.417 -0.507 2.043 1.00 0.00 N ATOM 42 CA SER A 174 -4.647 -0.460 2.897 1.00 0.00 C ATOM 43 C SER A 174 -4.715 0.604 4.044 1.00 0.00 C ATOM 44 O SER A 174 -5.798 0.918 4.537 1.00 0.00 O ATOM 45 CB SER A 174 -4.863 -1.875 3.480 1.00 0.00 C ATOM 46 OG SER A 174 -3.812 -2.268 4.372 1.00 0.00 O ATOM 0 H SER A 174 -2.986 -1.431 2.001 1.00 0.00 H new ATOM 0 HA SER A 174 -5.440 -0.128 2.227 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.815 -1.904 4.010 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.930 -2.594 2.664 1.00 0.00 H new ATOM 0 HG SER A 174 -3.994 -3.168 4.716 1.00 0.00 H new ATOM 52 N THR A 175 -3.558 1.123 4.463 1.00 0.00 N ATOM 53 CA THR A 175 -3.431 2.180 5.506 1.00 0.00 C ATOM 54 C THR A 175 -3.154 3.624 4.945 1.00 0.00 C ATOM 55 O THR A 175 -3.390 4.605 5.652 1.00 0.00 O ATOM 56 CB THR A 175 -2.373 1.722 6.556 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.051 1.783 6.023 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.596 0.296 7.102 1.00 0.00 C ATOM 0 H THR A 175 -2.658 0.824 4.088 1.00 0.00 H new ATOM 0 HA THR A 175 -4.402 2.288 5.989 1.00 0.00 H new ATOM 0 HB THR A 175 -2.496 2.422 7.382 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.410 1.492 6.704 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.817 0.057 7.826 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.571 0.240 7.587 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.559 -0.418 6.280 1.00 0.00 H new ATOM 66 N CYS A 176 -2.655 3.773 3.696 1.00 0.00 N ATOM 67 CA CYS A 176 -2.485 5.080 3.018 1.00 0.00 C ATOM 68 C CYS A 176 -3.846 5.732 2.594 1.00 0.00 C ATOM 69 O CYS A 176 -4.028 6.940 2.745 1.00 0.00 O ATOM 70 CB CYS A 176 -1.504 4.743 1.875 1.00 0.00 C ATOM 71 SG CYS A 176 0.059 4.185 2.581 1.00 0.00 S ATOM 0 H CYS A 176 -2.356 2.982 3.125 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.085 5.868 3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.925 3.968 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.341 5.620 1.249 1.00 0.00 H new ATOM 76 N GLU A 177 -4.778 4.926 2.047 1.00 0.00 N ATOM 77 CA GLU A 177 -6.200 5.294 1.786 1.00 0.00 C ATOM 78 C GLU A 177 -6.490 6.589 0.969 1.00 0.00 C ATOM 79 O GLU A 177 -7.341 7.417 1.304 1.00 0.00 O ATOM 80 CB GLU A 177 -7.008 5.197 3.119 1.00 0.00 C ATOM 81 CG GLU A 177 -7.067 3.794 3.782 1.00 0.00 C ATOM 82 CD GLU A 177 -7.776 3.766 5.131 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.991 3.670 5.265 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.908 3.852 6.174 1.00 0.00 O ATOM 0 H GLU A 177 -4.564 3.970 1.763 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.555 4.553 1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.575 5.896 3.834 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.028 5.529 2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.573 3.106 3.105 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.050 3.423 3.912 1.00 0.00 H new ATOM 92 N GLY A 178 -5.790 6.699 -0.162 1.00 0.00 N ATOM 93 CA GLY A 178 -5.871 7.895 -1.025 1.00 0.00 C ATOM 94 C GLY A 178 -4.760 8.960 -0.879 1.00 0.00 C ATOM 95 O GLY A 178 -4.789 9.956 -1.603 1.00 0.00 O ATOM 0 H GLY A 178 -5.158 5.977 -0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.881 7.561 -2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.829 8.381 -0.837 1.00 0.00 H new ATOM 99 N ASN A 179 -3.769 8.760 0.011 1.00 0.00 N ATOM 100 CA ASN A 179 -2.602 9.651 0.127 1.00 0.00 C ATOM 101 C ASN A 179 -1.581 9.109 -0.856 1.00 0.00 C ATOM 102 O ASN A 179 -0.946 8.068 -0.649 1.00 0.00 O ATOM 103 CB ASN A 179 -2.001 9.567 1.543 1.00 0.00 C ATOM 104 CG ASN A 179 -1.105 10.745 1.887 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.057 10.808 1.505 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.625 11.720 2.575 1.00 0.00 N ATOM 0 H ASN A 179 -3.756 7.979 0.667 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.878 10.687 -0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.810 9.510 2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.427 8.645 1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.064 12.542 2.799 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.593 11.662 2.890 1.00 0.00 H new ATOM 113 N LEU A 180 -1.408 9.845 -1.928 1.00 0.00 N ATOM 114 CA LEU A 180 -0.593 9.352 -3.028 1.00 0.00 C ATOM 115 C LEU A 180 0.937 9.134 -2.801 1.00 0.00 C ATOM 116 O LEU A 180 1.557 8.325 -3.485 1.00 0.00 O ATOM 117 CB LEU A 180 -0.975 10.278 -4.188 1.00 0.00 C ATOM 118 CG LEU A 180 -2.179 9.889 -5.054 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.544 11.024 -6.023 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.976 8.583 -5.844 1.00 0.00 C ATOM 0 H LEU A 180 -1.810 10.772 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.815 8.302 -3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.167 11.268 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.108 10.368 -4.843 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.998 9.715 -4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.401 10.725 -6.627 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.795 11.920 -5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.696 11.233 -6.675 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.868 8.372 -6.433 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.119 8.689 -6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.797 7.762 -5.150 1.00 0.00 H new ATOM 132 N ALA A 181 1.501 9.837 -1.823 1.00 0.00 N ATOM 133 CA ALA A 181 2.859 9.574 -1.298 1.00 0.00 C ATOM 134 C ALA A 181 2.938 8.276 -0.425 1.00 0.00 C ATOM 135 O ALA A 181 3.808 7.444 -0.666 1.00 0.00 O ATOM 136 CB ALA A 181 3.313 10.802 -0.519 1.00 0.00 C ATOM 0 H ALA A 181 1.032 10.616 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 181 3.529 9.391 -2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.314 10.631 -0.122 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.328 11.668 -1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.622 10.987 0.304 1.00 0.00 H new ATOM 142 N CYS A 182 2.029 8.088 0.559 1.00 0.00 N ATOM 143 CA CYS A 182 1.881 6.802 1.311 1.00 0.00 C ATOM 144 C CYS A 182 1.665 5.556 0.395 1.00 0.00 C ATOM 145 O CYS A 182 2.317 4.515 0.518 1.00 0.00 O ATOM 146 CB CYS A 182 0.815 7.079 2.362 1.00 0.00 C ATOM 147 SG CYS A 182 0.753 5.758 3.580 1.00 0.00 S ATOM 0 H CYS A 182 1.377 8.813 0.859 1.00 0.00 H new ATOM 0 HA CYS A 182 2.803 6.499 1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.026 8.026 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.158 7.181 1.881 1.00 0.00 H new ATOM 152 N LEU A 183 0.756 5.734 -0.555 1.00 0.00 N ATOM 153 CA LEU A 183 0.504 4.814 -1.667 1.00 0.00 C ATOM 154 C LEU A 183 1.679 4.563 -2.669 1.00 0.00 C ATOM 155 O LEU A 183 1.796 3.462 -3.206 1.00 0.00 O ATOM 156 CB LEU A 183 -0.726 5.437 -2.331 1.00 0.00 C ATOM 157 CG LEU A 183 -2.097 5.309 -1.672 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.132 5.989 -2.575 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.510 3.835 -1.475 1.00 0.00 C ATOM 0 H LEU A 183 0.149 6.553 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 183 0.365 3.797 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.524 6.501 -2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.806 5.010 -3.331 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.048 5.779 -0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.120 5.908 -2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.873 7.041 -2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.140 5.502 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.492 3.792 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.551 3.336 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.780 3.334 -0.839 1.00 0.00 H new ATOM 171 N SER A 184 2.517 5.578 -2.914 1.00 0.00 N ATOM 172 CA SER A 184 3.798 5.408 -3.669 1.00 0.00 C ATOM 173 C SER A 184 4.912 4.607 -2.897 1.00 0.00 C ATOM 174 O SER A 184 5.830 4.089 -3.537 1.00 0.00 O ATOM 175 CB SER A 184 4.316 6.788 -4.129 1.00 0.00 C ATOM 176 OG SER A 184 5.468 6.646 -4.964 1.00 0.00 O ATOM 0 H SER A 184 2.344 6.535 -2.606 1.00 0.00 H new ATOM 0 HA SER A 184 3.565 4.788 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.530 7.314 -4.672 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.564 7.396 -3.259 1.00 0.00 H new ATOM 0 HG SER A 184 5.779 7.532 -5.246 1.00 0.00 H new ATOM 182 N LEU A 185 4.871 4.547 -1.550 1.00 0.00 N ATOM 183 CA LEU A 185 5.747 3.639 -0.745 1.00 0.00 C ATOM 184 C LEU A 185 5.279 2.161 -0.832 1.00 0.00 C ATOM 185 O LEU A 185 6.098 1.253 -1.012 1.00 0.00 O ATOM 186 CB LEU A 185 5.857 4.136 0.728 1.00 0.00 C ATOM 187 CG LEU A 185 6.260 5.610 0.967 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.143 5.970 2.456 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.682 5.924 0.472 1.00 0.00 C ATOM 0 H LEU A 185 4.241 5.116 -0.985 1.00 0.00 H new ATOM 0 HA LEU A 185 6.748 3.671 -1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.893 3.971 1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.582 3.504 1.241 1.00 0.00 H new ATOM 0 HG LEU A 185 5.566 6.217 0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.431 7.011 2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.113 5.829 2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.802 5.326 3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.911 6.972 0.665 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.398 5.293 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.746 5.730 -0.599 1.00 0.00 H new