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= -5.16! 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=-1.2!) USER MOD Single : A 184 SER OG : rot 88:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.520 -0.179 1.496 1.00 0.00 N ATOM 32 CA CYS A 173 -1.538 0.625 0.747 1.00 0.00 C ATOM 33 C CYS A 173 -2.996 0.696 1.325 1.00 0.00 C ATOM 34 O CYS A 173 -3.628 1.755 1.248 1.00 0.00 O ATOM 35 CB CYS A 173 -1.440 0.245 -0.731 1.00 0.00 C ATOM 36 SG CYS A 173 -0.657 1.538 -1.691 1.00 0.00 S ATOM 0 HA CYS A 173 -1.276 1.674 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.872 -0.680 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.438 0.052 -1.125 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.592 1.174 -2.937 1.00 0.00 H new ATOM 41 N SER A 174 -3.493 -0.390 1.941 1.00 0.00 N ATOM 42 CA SER A 174 -4.751 -0.359 2.763 1.00 0.00 C ATOM 43 C SER A 174 -4.858 0.726 3.892 1.00 0.00 C ATOM 44 O SER A 174 -5.945 1.189 4.240 1.00 0.00 O ATOM 45 CB SER A 174 -4.986 -1.777 3.336 1.00 0.00 C ATOM 46 OG SER A 174 -3.973 -2.167 4.271 1.00 0.00 O ATOM 0 H SER A 174 -3.054 -1.310 1.895 1.00 0.00 H new ATOM 0 HA SER A 174 -5.535 -0.047 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.959 -1.811 3.825 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.016 -2.496 2.517 1.00 0.00 H new ATOM 0 HG SER A 174 -4.166 -3.068 4.606 1.00 0.00 H new ATOM 52 N THR A 175 -3.706 1.107 4.441 1.00 0.00 N ATOM 53 CA THR A 175 -3.553 2.148 5.496 1.00 0.00 C ATOM 54 C THR A 175 -3.265 3.590 4.944 1.00 0.00 C ATOM 55 O THR A 175 -3.597 4.570 5.613 1.00 0.00 O ATOM 56 CB THR A 175 -2.479 1.666 6.522 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.161 1.800 5.998 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.639 0.201 6.980 1.00 0.00 C ATOM 0 H THR A 175 -2.814 0.695 4.165 1.00 0.00 H new ATOM 0 HA THR A 175 -4.514 2.260 5.999 1.00 0.00 H new ATOM 0 HB THR A 175 -2.637 2.313 7.384 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.511 1.492 6.664 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.850 -0.046 7.691 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.611 0.073 7.457 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.569 -0.460 6.116 1.00 0.00 H new ATOM 66 N CYS A 176 -2.645 3.737 3.748 1.00 0.00 N ATOM 67 CA CYS A 176 -2.487 5.038 3.056 1.00 0.00 C ATOM 68 C CYS A 176 -3.867 5.631 2.600 1.00 0.00 C ATOM 69 O CYS A 176 -4.126 6.819 2.793 1.00 0.00 O ATOM 70 CB CYS A 176 -1.490 4.713 1.921 1.00 0.00 C ATOM 71 SG CYS A 176 0.071 4.125 2.608 1.00 0.00 S ATOM 0 H CYS A 176 -2.240 2.954 3.235 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.103 5.840 3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.913 3.955 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.316 5.602 1.315 1.00 0.00 H new ATOM 76 N GLU A 177 -4.726 4.786 1.988 1.00 0.00 N ATOM 77 CA GLU A 177 -6.153 5.061 1.671 1.00 0.00 C ATOM 78 C GLU A 177 -6.508 6.424 1.000 1.00 0.00 C ATOM 79 O GLU A 177 -7.398 7.173 1.411 1.00 0.00 O ATOM 80 CB GLU A 177 -7.001 4.689 2.935 1.00 0.00 C ATOM 81 CG GLU A 177 -8.377 4.019 2.674 1.00 0.00 C ATOM 82 CD GLU A 177 -9.425 4.863 1.954 1.00 0.00 C ATOM 83 OE1 GLU A 177 -9.677 4.761 0.758 1.00 0.00 O ATOM 84 OE2 GLU A 177 -10.040 5.746 2.784 1.00 0.00 O ATOM 0 H GLU A 177 -4.437 3.855 1.688 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.424 4.419 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.408 4.019 3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.168 5.598 3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.209 3.114 2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.791 3.708 3.633 1.00 0.00 H new ATOM 92 N GLY A 178 -5.778 6.697 -0.082 1.00 0.00 N ATOM 93 CA GLY A 178 -5.899 7.964 -0.826 1.00 0.00 C ATOM 94 C GLY A 178 -4.766 9.004 -0.679 1.00 0.00 C ATOM 95 O GLY A 178 -4.801 10.022 -1.373 1.00 0.00 O ATOM 0 H GLY A 178 -5.088 6.054 -0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.994 7.722 -1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.831 8.441 -0.523 1.00 0.00 H new ATOM 99 N ASN A 179 -3.754 8.768 0.178 1.00 0.00 N ATOM 100 CA ASN A 179 -2.575 9.647 0.285 1.00 0.00 C ATOM 101 C ASN A 179 -1.571 9.125 -0.729 1.00 0.00 C ATOM 102 O ASN A 179 -0.924 8.086 -0.548 1.00 0.00 O ATOM 103 CB ASN A 179 -1.947 9.536 1.689 1.00 0.00 C ATOM 104 CG ASN A 179 -1.066 10.722 2.047 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.093 10.806 1.662 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.596 11.683 2.749 1.00 0.00 N ATOM 0 H ASN A 179 -3.731 7.969 0.811 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.851 10.687 0.110 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.742 9.446 2.429 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.355 8.622 1.744 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.045 12.510 2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.562 11.609 3.068 1.00 0.00 H new ATOM 113 N LEU A 180 -1.424 9.873 -1.798 1.00 0.00 N ATOM 114 CA LEU A 180 -0.612 9.404 -2.913 1.00 0.00 C ATOM 115 C LEU A 180 0.918 9.187 -2.694 1.00 0.00 C ATOM 116 O LEU A 180 1.530 8.368 -3.372 1.00 0.00 O ATOM 117 CB LEU A 180 -1.003 10.346 -4.061 1.00 0.00 C ATOM 118 CG LEU A 180 -2.173 9.915 -4.952 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.586 11.041 -5.912 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.903 8.631 -5.757 1.00 0.00 C ATOM 0 H LEU A 180 -1.845 10.793 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.833 8.357 -3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.245 11.319 -3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.128 10.486 -4.696 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.988 9.696 -4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.418 10.705 -6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.891 11.915 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.742 11.303 -6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.777 8.391 -6.363 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.042 8.784 -6.407 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.699 7.808 -5.072 1.00 0.00 H new ATOM 132 N ALA A 181 1.486 9.888 -1.717 1.00 0.00 N ATOM 133 CA ALA A 181 2.846 9.626 -1.197 1.00 0.00 C ATOM 134 C ALA A 181 2.943 8.282 -0.388 1.00 0.00 C ATOM 135 O ALA A 181 3.794 7.453 -0.699 1.00 0.00 O ATOM 136 CB ALA A 181 3.247 10.851 -0.373 1.00 0.00 C ATOM 0 H ALA A 181 1.018 10.666 -1.251 1.00 0.00 H new ATOM 0 HA ALA A 181 3.545 9.482 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.248 10.704 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.240 11.736 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.539 10.987 0.445 1.00 0.00 H new ATOM 142 N CYS A 182 2.052 8.048 0.602 1.00 0.00 N ATOM 143 CA CYS A 182 1.922 6.742 1.322 1.00 0.00 C ATOM 144 C CYS A 182 1.692 5.509 0.393 1.00 0.00 C ATOM 145 O CYS A 182 2.375 4.486 0.465 1.00 0.00 O ATOM 146 CB CYS A 182 0.877 7.007 2.401 1.00 0.00 C ATOM 147 SG CYS A 182 0.813 5.674 3.605 1.00 0.00 S ATOM 0 H CYS A 182 1.396 8.756 0.932 1.00 0.00 H new ATOM 0 HA CYS A 182 2.856 6.421 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.106 7.944 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.102 7.126 1.938 1.00 0.00 H new ATOM 152 N LEU A 183 0.734 5.678 -0.509 1.00 0.00 N ATOM 153 CA LEU A 183 0.445 4.758 -1.618 1.00 0.00 C ATOM 154 C LEU A 183 1.596 4.539 -2.670 1.00 0.00 C ATOM 155 O LEU A 183 1.690 3.461 -3.255 1.00 0.00 O ATOM 156 CB LEU A 183 -0.768 5.450 -2.271 1.00 0.00 C ATOM 157 CG LEU A 183 -2.155 5.417 -1.624 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.132 6.201 -2.516 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.714 3.994 -1.464 1.00 0.00 C ATOM 0 H LEU A 183 0.111 6.486 -0.494 1.00 0.00 H new ATOM 0 HA LEU A 183 0.292 3.743 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.503 6.500 -2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.875 5.026 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.052 5.853 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.126 6.186 -2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.791 7.232 -2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.173 5.741 -3.503 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.699 4.040 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.796 3.523 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.043 3.408 -0.835 1.00 0.00 H new ATOM 171 N SER A 184 2.430 5.558 -2.937 1.00 0.00 N ATOM 172 CA SER A 184 3.652 5.415 -3.802 1.00 0.00 C ATOM 173 C SER A 184 4.798 4.548 -3.172 1.00 0.00 C ATOM 174 O SER A 184 5.497 3.838 -3.897 1.00 0.00 O ATOM 175 CB SER A 184 4.189 6.801 -4.230 1.00 0.00 C ATOM 176 OG SER A 184 3.264 7.490 -5.071 1.00 0.00 O ATOM 0 H SER A 184 2.294 6.501 -2.572 1.00 0.00 H new ATOM 0 HA SER A 184 3.319 4.864 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.392 7.402 -3.344 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.136 6.678 -4.755 1.00 0.00 H new ATOM 0 HG SER A 184 2.638 8.003 -4.518 1.00 0.00 H new ATOM 182 N LEU A 185 5.004 4.609 -1.842 1.00 0.00 N ATOM 183 CA LEU A 185 5.948 3.690 -1.118 1.00 0.00 C ATOM 184 C LEU A 185 5.525 2.196 -1.025 1.00 0.00 C ATOM 185 O LEU A 185 6.366 1.318 -0.809 1.00 0.00 O ATOM 186 CB LEU A 185 6.183 4.207 0.338 1.00 0.00 C ATOM 187 CG LEU A 185 6.511 5.701 0.553 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.565 6.041 2.050 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.823 6.127 -0.124 1.00 0.00 C ATOM 0 H LEU A 185 4.536 5.281 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 185 6.849 3.712 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.289 3.979 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.998 3.625 0.767 1.00 0.00 H new ATOM 0 HG LEU A 185 5.703 6.261 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.798 7.099 2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.599 5.825 2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.337 5.441 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.001 7.186 0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.649 5.544 0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.751 5.954 -1.198 1.00 0.00 H new