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 60:sc= -5.2! 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.511 -0.235 1.465 1.00 0.00 N ATOM 32 CA CYS A 173 -1.531 0.589 0.746 1.00 0.00 C ATOM 33 C CYS A 173 -2.983 0.622 1.340 1.00 0.00 C ATOM 34 O CYS A 173 -3.635 1.670 1.289 1.00 0.00 O ATOM 35 CB CYS A 173 -1.443 0.247 -0.743 1.00 0.00 C ATOM 36 SG CYS A 173 -0.631 1.552 -1.658 1.00 0.00 S ATOM 0 HA CYS A 173 -1.273 1.636 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.896 -0.687 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.445 0.088 -1.142 1.00 0.00 H new ATOM 0 HG CYS A 173 0.573 1.721 -1.197 1.00 0.00 H new ATOM 41 N SER A 174 -3.452 -0.484 1.948 1.00 0.00 N ATOM 42 CA SER A 174 -4.693 -0.492 2.789 1.00 0.00 C ATOM 43 C SER A 174 -4.804 0.543 3.964 1.00 0.00 C ATOM 44 O SER A 174 -5.895 0.807 4.469 1.00 0.00 O ATOM 45 CB SER A 174 -4.874 -1.924 3.345 1.00 0.00 C ATOM 46 OG SER A 174 -3.819 -2.302 4.238 1.00 0.00 O ATOM 0 H SER A 174 -2.997 -1.394 1.880 1.00 0.00 H new ATOM 0 HA SER A 174 -5.484 -0.169 2.113 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.829 -1.990 3.867 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.915 -2.630 2.516 1.00 0.00 H new ATOM 0 HG SER A 174 -3.977 -3.212 4.565 1.00 0.00 H new ATOM 52 N THR A 175 -3.664 1.088 4.392 1.00 0.00 N ATOM 53 CA THR A 175 -3.550 2.121 5.460 1.00 0.00 C ATOM 54 C THR A 175 -3.286 3.578 4.925 1.00 0.00 C ATOM 55 O THR A 175 -3.582 4.544 5.630 1.00 0.00 O ATOM 56 CB THR A 175 -2.468 1.667 6.491 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.152 1.836 5.971 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.588 0.202 6.959 1.00 0.00 C ATOM 0 H THR A 175 -2.759 0.825 4.002 1.00 0.00 H new ATOM 0 HA THR A 175 -4.521 2.193 5.951 1.00 0.00 H new ATOM 0 HB THR A 175 -2.650 2.311 7.351 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.496 1.545 6.639 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.794 -0.018 7.672 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.556 0.051 7.436 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.499 -0.463 6.100 1.00 0.00 H new ATOM 66 N CYS A 176 -2.721 3.753 3.706 1.00 0.00 N ATOM 67 CA CYS A 176 -2.543 5.072 3.052 1.00 0.00 C ATOM 68 C CYS A 176 -3.902 5.731 2.631 1.00 0.00 C ATOM 69 O CYS A 176 -4.098 6.931 2.826 1.00 0.00 O ATOM 70 CB CYS A 176 -1.557 4.754 1.905 1.00 0.00 C ATOM 71 SG CYS A 176 0.003 4.162 2.587 1.00 0.00 S ATOM 0 H CYS A 176 -2.373 2.976 3.144 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.143 5.847 3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.985 4.000 1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.386 5.646 1.303 1.00 0.00 H new ATOM 76 N GLU A 177 -4.818 4.936 2.041 1.00 0.00 N ATOM 77 CA GLU A 177 -6.238 5.298 1.769 1.00 0.00 C ATOM 78 C GLU A 177 -6.528 6.627 1.010 1.00 0.00 C ATOM 79 O GLU A 177 -7.387 7.436 1.374 1.00 0.00 O ATOM 80 CB GLU A 177 -7.070 5.125 3.079 1.00 0.00 C ATOM 81 CG GLU A 177 -7.153 3.681 3.640 1.00 0.00 C ATOM 82 CD GLU A 177 -7.920 3.557 4.951 1.00 0.00 C ATOM 83 OE1 GLU A 177 -9.137 3.426 5.024 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.102 3.602 6.037 1.00 0.00 O ATOM 0 H GLU A 177 -4.590 3.992 1.728 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.570 4.589 1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.641 5.769 3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.083 5.481 2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.626 3.042 2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.141 3.303 3.788 1.00 0.00 H new ATOM 92 N GLY A 178 -5.817 6.790 -0.107 1.00 0.00 N ATOM 93 CA GLY A 178 -5.894 8.020 -0.919 1.00 0.00 C ATOM 94 C GLY A 178 -4.764 9.061 -0.758 1.00 0.00 C ATOM 95 O GLY A 178 -4.788 10.079 -1.450 1.00 0.00 O ATOM 0 H GLY A 178 -5.177 6.087 -0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.932 7.727 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.839 8.513 -0.691 1.00 0.00 H new ATOM 99 N ASN A 179 -3.764 8.819 0.112 1.00 0.00 N ATOM 100 CA ASN A 179 -2.584 9.691 0.237 1.00 0.00 C ATOM 101 C ASN A 179 -1.572 9.155 -0.760 1.00 0.00 C ATOM 102 O ASN A 179 -0.935 8.113 -0.568 1.00 0.00 O ATOM 103 CB ASN A 179 -1.981 9.582 1.650 1.00 0.00 C ATOM 104 CG ASN A 179 -1.094 10.761 2.017 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.079 10.820 1.670 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.632 11.742 2.685 1.00 0.00 N ATOM 0 H ASN A 179 -3.753 8.018 0.743 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.847 10.733 0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.789 9.504 2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.399 8.663 1.720 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.076 12.564 2.921 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.609 11.688 2.972 1.00 0.00 H new ATOM 113 N LEU A 180 -1.412 9.896 -1.832 1.00 0.00 N ATOM 114 CA LEU A 180 -0.594 9.418 -2.938 1.00 0.00 C ATOM 115 C LEU A 180 0.933 9.199 -2.707 1.00 0.00 C ATOM 116 O LEU A 180 1.550 8.379 -3.378 1.00 0.00 O ATOM 117 CB LEU A 180 -0.972 10.358 -4.091 1.00 0.00 C ATOM 118 CG LEU A 180 -2.148 9.942 -4.981 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.551 11.079 -5.932 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.885 8.662 -5.794 1.00 0.00 C ATOM 0 H LEU A 180 -1.827 10.818 -1.968 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.818 8.371 -3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.199 11.336 -3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.095 10.481 -4.727 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.967 9.724 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.388 10.756 -6.551 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.846 11.952 -5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.706 11.337 -6.570 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.761 8.429 -6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.024 8.815 -6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.684 7.834 -5.114 1.00 0.00 H new ATOM 132 N ALA A 181 1.497 9.905 -1.731 1.00 0.00 N ATOM 133 CA ALA A 181 2.850 9.634 -1.200 1.00 0.00 C ATOM 134 C ALA A 181 2.921 8.290 -0.393 1.00 0.00 C ATOM 135 O ALA A 181 3.752 7.444 -0.713 1.00 0.00 O ATOM 136 CB ALA A 181 3.260 10.850 -0.369 1.00 0.00 C ATOM 0 H ALA A 181 1.032 10.690 -1.276 1.00 0.00 H new ATOM 0 HA ALA A 181 3.555 9.491 -2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.257 10.690 0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.267 11.738 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.549 10.991 0.445 1.00 0.00 H new ATOM 142 N CYS A 182 2.029 8.071 0.599 1.00 0.00 N ATOM 143 CA CYS A 182 1.880 6.767 1.319 1.00 0.00 C ATOM 144 C CYS A 182 1.656 5.530 0.396 1.00 0.00 C ATOM 145 O CYS A 182 2.330 4.501 0.488 1.00 0.00 O ATOM 146 CB CYS A 182 0.820 7.040 2.381 1.00 0.00 C ATOM 147 SG CYS A 182 0.740 5.710 3.588 1.00 0.00 S ATOM 0 H CYS A 182 1.386 8.790 0.931 1.00 0.00 H new ATOM 0 HA CYS A 182 2.808 6.445 1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.044 7.979 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.153 7.159 1.904 1.00 0.00 H new ATOM 152 N LEU A 183 0.714 5.699 -0.521 1.00 0.00 N ATOM 153 CA LEU A 183 0.430 4.770 -1.621 1.00 0.00 C ATOM 154 C LEU A 183 1.586 4.540 -2.664 1.00 0.00 C ATOM 155 O LEU A 183 1.709 3.442 -3.202 1.00 0.00 O ATOM 156 CB LEU A 183 -0.779 5.461 -2.287 1.00 0.00 C ATOM 157 CG LEU A 183 -2.169 5.431 -1.648 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.147 6.208 -2.546 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.718 4.005 -1.481 1.00 0.00 C ATOM 0 H LEU A 183 0.101 6.514 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 183 0.273 3.758 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.513 6.510 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.879 5.032 -3.284 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.075 5.878 -0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.141 6.193 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.809 7.240 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.184 5.743 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.706 4.047 -1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.791 3.526 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.047 3.429 -0.844 1.00 0.00 H new ATOM 171 N SER A 184 2.398 5.565 -2.972 1.00 0.00 N ATOM 172 CA SER A 184 3.620 5.409 -3.827 1.00 0.00 C ATOM 173 C SER A 184 4.785 4.582 -3.174 1.00 0.00 C ATOM 174 O SER A 184 5.572 3.972 -3.901 1.00 0.00 O ATOM 175 CB SER A 184 4.114 6.795 -4.294 1.00 0.00 C ATOM 176 OG SER A 184 5.213 6.670 -5.202 1.00 0.00 O ATOM 0 H SER A 184 2.242 6.519 -2.648 1.00 0.00 H new ATOM 0 HA SER A 184 3.310 4.812 -4.685 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.298 7.332 -4.778 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.417 7.387 -3.430 1.00 0.00 H new ATOM 0 HG SER A 184 5.507 7.561 -5.485 1.00 0.00 H new ATOM 182 N LEU A 185 4.928 4.597 -1.838 1.00 0.00 N ATOM 183 CA LEU A 185 5.882 3.701 -1.106 1.00 0.00 C ATOM 184 C LEU A 185 5.489 2.200 -1.048 1.00 0.00 C ATOM 185 O LEU A 185 6.362 1.336 -0.953 1.00 0.00 O ATOM 186 CB LEU A 185 6.068 4.208 0.360 1.00 0.00 C ATOM 187 CG LEU A 185 6.397 5.699 0.589 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.365 6.046 2.084 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.751 6.111 -0.010 1.00 0.00 C ATOM 0 H LEU A 185 4.398 5.218 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 185 6.802 3.754 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.152 3.983 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.864 3.619 0.816 1.00 0.00 H new ATOM 0 HG LEU A 185 5.623 6.263 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.600 7.102 2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.372 5.842 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.100 5.441 2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.927 7.169 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.546 5.522 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.742 5.935 -1.086 1.00 0.00 H new