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 83:sc= -3.15! 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 57:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.634 -0.110 1.215 1.00 0.00 N ATOM 32 CA CYS A 173 -1.670 0.646 0.463 1.00 0.00 C ATOM 33 C CYS A 173 -3.115 0.632 1.063 1.00 0.00 C ATOM 34 O CYS A 173 -3.797 1.662 1.028 1.00 0.00 O ATOM 35 CB CYS A 173 -1.510 0.245 -1.000 1.00 0.00 C ATOM 36 SG CYS A 173 -0.627 1.504 -1.918 1.00 0.00 S ATOM 0 HA CYS A 173 -1.503 1.719 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.973 -0.701 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.491 0.086 -1.446 1.00 0.00 H new ATOM 0 HG CYS A 173 0.652 1.346 -1.750 1.00 0.00 H new ATOM 41 N SER A 174 -3.543 -0.486 1.679 1.00 0.00 N ATOM 42 CA SER A 174 -4.766 -0.510 2.536 1.00 0.00 C ATOM 43 C SER A 174 -4.794 0.451 3.778 1.00 0.00 C ATOM 44 O SER A 174 -5.861 0.727 4.328 1.00 0.00 O ATOM 45 CB SER A 174 -5.009 -1.965 2.996 1.00 0.00 C ATOM 46 OG SER A 174 -3.962 -2.457 3.841 1.00 0.00 O ATOM 0 H SER A 174 -3.069 -1.386 1.606 1.00 0.00 H new ATOM 0 HA SER A 174 -5.562 -0.122 1.900 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.958 -2.020 3.530 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.098 -2.609 2.121 1.00 0.00 H new ATOM 0 HG SER A 174 -4.162 -3.379 4.107 1.00 0.00 H new ATOM 52 N THR A 175 -3.621 0.925 4.213 1.00 0.00 N ATOM 53 CA THR A 175 -3.444 1.877 5.344 1.00 0.00 C ATOM 54 C THR A 175 -3.112 3.355 4.905 1.00 0.00 C ATOM 55 O THR A 175 -3.353 4.280 5.682 1.00 0.00 O ATOM 56 CB THR A 175 -2.415 1.281 6.357 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.080 1.295 5.851 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.723 -0.167 6.790 1.00 0.00 C ATOM 0 H THR A 175 -2.736 0.656 3.783 1.00 0.00 H new ATOM 0 HA THR A 175 -4.407 1.985 5.844 1.00 0.00 H new ATOM 0 HB THR A 175 -2.507 1.937 7.223 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.473 0.915 6.520 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.962 -0.506 7.493 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.702 -0.203 7.269 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.723 -0.816 5.915 1.00 0.00 H new ATOM 66 N CYS A 176 -2.572 3.599 3.686 1.00 0.00 N ATOM 67 CA CYS A 176 -2.384 4.958 3.112 1.00 0.00 C ATOM 68 C CYS A 176 -3.742 5.662 2.756 1.00 0.00 C ATOM 69 O CYS A 176 -3.899 6.863 2.981 1.00 0.00 O ATOM 70 CB CYS A 176 -1.433 4.713 1.919 1.00 0.00 C ATOM 71 SG CYS A 176 0.162 4.146 2.533 1.00 0.00 S ATOM 0 H CYS A 176 -2.252 2.854 3.067 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.954 5.673 3.814 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.861 3.971 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.309 5.631 1.344 1.00 0.00 H new ATOM 76 N GLU A 177 -4.697 4.904 2.180 1.00 0.00 N ATOM 77 CA GLU A 177 -6.118 5.301 1.976 1.00 0.00 C ATOM 78 C GLU A 177 -6.414 6.630 1.223 1.00 0.00 C ATOM 79 O GLU A 177 -7.230 7.462 1.629 1.00 0.00 O ATOM 80 CB GLU A 177 -6.894 5.153 3.324 1.00 0.00 C ATOM 81 CG GLU A 177 -6.994 3.711 3.888 1.00 0.00 C ATOM 82 CD GLU A 177 -7.681 3.612 5.245 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.894 3.505 5.393 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.797 3.651 6.277 1.00 0.00 O ATOM 0 H GLU A 177 -4.501 3.966 1.830 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.500 4.596 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.411 5.783 4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.904 5.540 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.536 3.091 3.174 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -5.990 3.296 3.972 1.00 0.00 H new ATOM 92 N GLY A 178 -5.764 6.770 0.066 1.00 0.00 N ATOM 93 CA GLY A 178 -5.877 7.994 -0.753 1.00 0.00 C ATOM 94 C GLY A 178 -4.740 9.034 -0.655 1.00 0.00 C ATOM 95 O GLY A 178 -4.777 10.031 -1.378 1.00 0.00 O ATOM 0 H GLY A 178 -5.153 6.056 -0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.965 7.692 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.809 8.491 -0.485 1.00 0.00 H new ATOM 99 N ASN A 179 -3.718 8.811 0.192 1.00 0.00 N ATOM 100 CA ASN A 179 -2.535 9.685 0.266 1.00 0.00 C ATOM 101 C ASN A 179 -1.556 9.158 -0.769 1.00 0.00 C ATOM 102 O ASN A 179 -0.898 8.126 -0.595 1.00 0.00 O ATOM 103 CB ASN A 179 -1.884 9.573 1.658 1.00 0.00 C ATOM 104 CG ASN A 179 -0.969 10.741 1.991 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.182 10.799 1.579 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.460 11.715 2.704 1.00 0.00 N ATOM 0 H ASN A 179 -3.690 8.024 0.840 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.806 10.726 0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.667 9.507 2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.312 8.646 1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.885 12.529 2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.420 11.663 3.046 1.00 0.00 H new ATOM 113 N LEU A 180 -1.450 9.892 -1.853 1.00 0.00 N ATOM 114 CA LEU A 180 -0.665 9.416 -2.986 1.00 0.00 C ATOM 115 C LEU A 180 0.873 9.201 -2.807 1.00 0.00 C ATOM 116 O LEU A 180 1.474 8.373 -3.487 1.00 0.00 O ATOM 117 CB LEU A 180 -1.092 10.349 -4.131 1.00 0.00 C ATOM 118 CG LEU A 180 -2.277 9.897 -4.992 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.746 11.021 -5.928 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.994 8.627 -5.816 1.00 0.00 C ATOM 0 H LEU A 180 -1.886 10.805 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.886 8.366 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.336 11.321 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.234 10.496 -4.786 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.069 9.652 -4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.587 10.670 -6.525 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.056 11.882 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.928 11.310 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.877 8.368 -6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.155 8.809 -6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.749 7.804 -5.144 1.00 0.00 H new ATOM 132 N ALA A 181 1.455 9.921 -1.851 1.00 0.00 N ATOM 133 CA ALA A 181 2.822 9.672 -1.346 1.00 0.00 C ATOM 134 C ALA A 181 2.928 8.330 -0.534 1.00 0.00 C ATOM 135 O ALA A 181 3.759 7.491 -0.873 1.00 0.00 O ATOM 136 CB ALA A 181 3.218 10.912 -0.536 1.00 0.00 C ATOM 0 H ALA A 181 0.993 10.706 -1.393 1.00 0.00 H new ATOM 0 HA ALA A 181 3.522 9.527 -2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.224 10.781 -0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.195 11.791 -1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.517 11.048 0.288 1.00 0.00 H new ATOM 142 N CYS A 182 2.064 8.099 0.480 1.00 0.00 N ATOM 143 CA CYS A 182 1.957 6.795 1.209 1.00 0.00 C ATOM 144 C CYS A 182 1.710 5.559 0.296 1.00 0.00 C ATOM 145 O CYS A 182 2.435 4.563 0.330 1.00 0.00 O ATOM 146 CB CYS A 182 0.942 7.044 2.319 1.00 0.00 C ATOM 147 SG CYS A 182 0.922 5.699 3.513 1.00 0.00 S ATOM 0 H CYS A 182 1.416 8.807 0.824 1.00 0.00 H new ATOM 0 HA CYS A 182 2.909 6.492 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.180 7.979 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.051 7.161 1.885 1.00 0.00 H new ATOM 152 N LEU A 183 0.699 5.697 -0.553 1.00 0.00 N ATOM 153 CA LEU A 183 0.374 4.765 -1.643 1.00 0.00 C ATOM 154 C LEU A 183 1.505 4.490 -2.704 1.00 0.00 C ATOM 155 O LEU A 183 1.564 3.399 -3.269 1.00 0.00 O ATOM 156 CB LEU A 183 -0.830 5.476 -2.291 1.00 0.00 C ATOM 157 CG LEU A 183 -2.208 5.462 -1.624 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.197 6.241 -2.508 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.768 4.039 -1.454 1.00 0.00 C ATOM 0 H LEU A 183 0.056 6.487 -0.506 1.00 0.00 H new ATOM 0 HA LEU A 183 0.202 3.760 -1.258 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.550 6.521 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.953 5.051 -3.287 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.091 5.911 -0.638 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.182 6.237 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.853 7.269 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.258 5.769 -3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.746 4.088 -0.976 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.865 3.567 -2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.090 3.453 -0.834 1.00 0.00 H new ATOM 171 N SER A 184 2.358 5.487 -2.994 1.00 0.00 N ATOM 172 CA SER A 184 3.577 5.299 -3.850 1.00 0.00 C ATOM 173 C SER A 184 4.715 4.455 -3.168 1.00 0.00 C ATOM 174 O SER A 184 5.379 3.664 -3.841 1.00 0.00 O ATOM 175 CB SER A 184 4.114 6.668 -4.330 1.00 0.00 C ATOM 176 OG SER A 184 3.176 7.338 -5.172 1.00 0.00 O ATOM 0 H SER A 184 2.238 6.441 -2.654 1.00 0.00 H new ATOM 0 HA SER A 184 3.256 4.712 -4.710 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.339 7.294 -3.466 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.049 6.523 -4.871 1.00 0.00 H new ATOM 0 HG SER A 184 2.325 7.441 -4.697 1.00 0.00 H new ATOM 182 N LEU A 185 4.954 4.631 -1.854 1.00 0.00 N ATOM 183 CA LEU A 185 5.892 3.767 -1.062 1.00 0.00 C ATOM 184 C LEU A 185 5.446 2.300 -0.791 1.00 0.00 C ATOM 185 O LEU A 185 6.276 1.431 -0.503 1.00 0.00 O ATOM 186 CB LEU A 185 6.185 4.453 0.311 1.00 0.00 C ATOM 187 CG LEU A 185 6.570 5.949 0.359 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.728 6.424 1.811 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.848 6.261 -0.434 1.00 0.00 C ATOM 0 H LEU A 185 4.513 5.367 -1.302 1.00 0.00 H new ATOM 0 HA LEU A 185 6.771 3.679 -1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.299 4.326 0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.991 3.895 0.787 1.00 0.00 H new ATOM 0 HG LEU A 185 5.753 6.492 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.999 7.480 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.787 6.286 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.510 5.844 2.301 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.069 7.326 -0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.680 5.690 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.703 5.988 -1.479 1.00 0.00 H new