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= -2.76! 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 -0.637 -0.063 1.207 1.00 0.00 N ATOM 32 CA CYS A 173 -1.669 0.700 0.456 1.00 0.00 C ATOM 33 C CYS A 173 -3.110 0.701 1.073 1.00 0.00 C ATOM 34 O CYS A 173 -3.772 1.744 1.065 1.00 0.00 O ATOM 35 CB CYS A 173 -1.529 0.270 -1.003 1.00 0.00 C ATOM 36 SG CYS A 173 -0.605 1.477 -1.952 1.00 0.00 S ATOM 0 HA CYS A 173 -1.489 1.772 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.027 -0.696 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.518 0.139 -1.442 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.505 1.076 -3.185 1.00 0.00 H new ATOM 41 N SER A 174 -3.553 -0.425 1.664 1.00 0.00 N ATOM 42 CA SER A 174 -4.768 -0.454 2.537 1.00 0.00 C ATOM 43 C SER A 174 -4.772 0.452 3.821 1.00 0.00 C ATOM 44 O SER A 174 -5.820 0.675 4.430 1.00 0.00 O ATOM 45 CB SER A 174 -5.040 -1.923 2.931 1.00 0.00 C ATOM 46 OG SER A 174 -3.948 -2.507 3.655 1.00 0.00 O ATOM 0 H SER A 174 -3.096 -1.331 1.560 1.00 0.00 H new ATOM 0 HA SER A 174 -5.557 -0.012 1.928 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.943 -1.972 3.540 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.230 -2.508 2.031 1.00 0.00 H new ATOM 0 HG SER A 174 -4.166 -3.435 3.884 1.00 0.00 H new ATOM 52 N THR A 175 -3.599 0.955 4.216 1.00 0.00 N ATOM 53 CA THR A 175 -3.404 1.885 5.363 1.00 0.00 C ATOM 54 C THR A 175 -3.100 3.371 4.926 1.00 0.00 C ATOM 55 O THR A 175 -3.333 4.293 5.710 1.00 0.00 O ATOM 56 CB THR A 175 -2.342 1.287 6.340 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.019 1.343 5.810 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.614 -0.177 6.745 1.00 0.00 C ATOM 0 H THR A 175 -2.725 0.728 3.741 1.00 0.00 H new ATOM 0 HA THR A 175 -4.349 1.969 5.900 1.00 0.00 H new ATOM 0 HB THR A 175 -2.428 1.920 7.223 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.391 0.959 6.457 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.832 -0.518 7.424 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.581 -0.243 7.243 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.621 -0.806 5.855 1.00 0.00 H new ATOM 66 N CYS A 176 -2.593 3.619 3.694 1.00 0.00 N ATOM 67 CA CYS A 176 -2.419 4.972 3.110 1.00 0.00 C ATOM 68 C CYS A 176 -3.783 5.661 2.748 1.00 0.00 C ATOM 69 O CYS A 176 -3.954 6.860 2.973 1.00 0.00 O ATOM 70 CB CYS A 176 -1.467 4.710 1.920 1.00 0.00 C ATOM 71 SG CYS A 176 0.123 4.132 2.543 1.00 0.00 S ATOM 0 H CYS A 176 -2.289 2.873 3.068 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.998 5.703 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.900 3.967 1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.333 5.623 1.339 1.00 0.00 H new ATOM 76 N GLU A 177 -4.730 4.895 2.169 1.00 0.00 N ATOM 77 CA GLU A 177 -6.148 5.285 1.940 1.00 0.00 C ATOM 78 C GLU A 177 -6.444 6.616 1.191 1.00 0.00 C ATOM 79 O GLU A 177 -7.269 7.442 1.591 1.00 0.00 O ATOM 80 CB GLU A 177 -6.955 5.112 3.268 1.00 0.00 C ATOM 81 CG GLU A 177 -7.080 3.672 3.835 1.00 0.00 C ATOM 82 CD GLU A 177 -7.863 2.693 2.961 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.394 2.116 1.985 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.149 2.542 3.375 1.00 0.00 O ATOM 0 H GLU A 177 -4.527 3.953 1.834 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.505 4.585 1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.490 5.737 4.031 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.960 5.501 3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.078 3.272 3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.559 3.724 4.813 1.00 0.00 H new ATOM 92 N GLY A 178 -5.785 6.759 0.041 1.00 0.00 N ATOM 93 CA GLY A 178 -5.893 7.982 -0.781 1.00 0.00 C ATOM 94 C GLY A 178 -4.757 9.022 -0.679 1.00 0.00 C ATOM 95 O GLY A 178 -4.799 10.026 -1.392 1.00 0.00 O ATOM 0 H GLY A 178 -5.168 6.047 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.975 7.678 -1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.827 8.480 -0.519 1.00 0.00 H new ATOM 99 N ASN A 179 -3.732 8.795 0.164 1.00 0.00 N ATOM 100 CA ASN A 179 -2.550 9.669 0.242 1.00 0.00 C ATOM 101 C ASN A 179 -1.561 9.141 -0.782 1.00 0.00 C ATOM 102 O ASN A 179 -0.905 8.109 -0.598 1.00 0.00 O ATOM 103 CB ASN A 179 -1.912 9.558 1.641 1.00 0.00 C ATOM 104 CG ASN A 179 -1.005 10.728 1.986 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.144 10.801 1.570 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.498 11.684 2.720 1.00 0.00 N ATOM 0 H ASN A 179 -3.701 8.004 0.807 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.819 10.709 0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.703 9.488 2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.337 8.633 1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.926 12.497 2.950 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.456 11.620 3.065 1.00 0.00 H new ATOM 113 N LEU A 180 -1.437 9.876 -1.863 1.00 0.00 N ATOM 114 CA LEU A 180 -0.630 9.403 -2.981 1.00 0.00 C ATOM 115 C LEU A 180 0.904 9.196 -2.771 1.00 0.00 C ATOM 116 O LEU A 180 1.522 8.375 -3.443 1.00 0.00 O ATOM 117 CB LEU A 180 -1.029 10.341 -4.131 1.00 0.00 C ATOM 118 CG LEU A 180 -2.199 9.906 -5.021 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.605 11.032 -5.984 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.921 8.622 -5.825 1.00 0.00 C ATOM 0 H LEU A 180 -1.873 10.788 -1.999 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.851 8.354 -3.181 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.274 11.313 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.156 10.484 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.018 9.685 -4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.437 10.698 -6.604 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.908 11.909 -5.412 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.758 11.289 -6.620 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.793 8.376 -6.431 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.060 8.779 -6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.713 7.801 -5.139 1.00 0.00 H new ATOM 132 N ALA A 181 1.469 9.914 -1.803 1.00 0.00 N ATOM 133 CA ALA A 181 2.828 9.660 -1.282 1.00 0.00 C ATOM 134 C ALA A 181 2.920 8.310 -0.485 1.00 0.00 C ATOM 135 O ALA A 181 3.744 7.467 -0.832 1.00 0.00 O ATOM 136 CB ALA A 181 3.216 10.888 -0.453 1.00 0.00 C ATOM 0 H ALA A 181 1.000 10.697 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 181 3.540 9.527 -2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.217 10.749 -0.044 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.203 11.774 -1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.505 11.015 0.363 1.00 0.00 H new ATOM 142 N CYS A 182 2.049 8.078 0.524 1.00 0.00 N ATOM 143 CA CYS A 182 1.931 6.770 1.243 1.00 0.00 C ATOM 144 C CYS A 182 1.692 5.537 0.323 1.00 0.00 C ATOM 145 O CYS A 182 2.414 4.538 0.360 1.00 0.00 O ATOM 146 CB CYS A 182 0.907 7.024 2.344 1.00 0.00 C ATOM 147 SG CYS A 182 0.880 5.678 3.536 1.00 0.00 S ATOM 0 H CYS A 182 1.403 8.788 0.870 1.00 0.00 H new ATOM 0 HA CYS A 182 2.876 6.456 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.142 7.959 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.083 7.141 1.903 1.00 0.00 H new ATOM 152 N LEU A 183 0.691 5.680 -0.537 1.00 0.00 N ATOM 153 CA LEU A 183 0.373 4.749 -1.629 1.00 0.00 C ATOM 154 C LEU A 183 1.515 4.475 -2.677 1.00 0.00 C ATOM 155 O LEU A 183 1.608 3.368 -3.205 1.00 0.00 O ATOM 156 CB LEU A 183 -0.825 5.462 -2.288 1.00 0.00 C ATOM 157 CG LEU A 183 -2.208 5.457 -1.633 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.187 6.244 -2.522 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.778 4.038 -1.471 1.00 0.00 C ATOM 0 H LEU A 183 0.052 6.474 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 183 0.193 3.744 -1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.540 6.506 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.943 5.033 -3.283 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.095 5.905 -0.646 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.175 6.245 -2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.836 7.270 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.244 5.775 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.760 4.092 -1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.869 3.569 -2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.109 3.446 -0.846 1.00 0.00 H new ATOM 171 N SER A 184 2.345 5.482 -2.998 1.00 0.00 N ATOM 172 CA SER A 184 3.559 5.297 -3.857 1.00 0.00 C ATOM 173 C SER A 184 4.732 4.498 -3.180 1.00 0.00 C ATOM 174 O SER A 184 5.486 3.823 -3.884 1.00 0.00 O ATOM 175 CB SER A 184 4.033 6.667 -4.387 1.00 0.00 C ATOM 176 OG SER A 184 5.111 6.513 -5.316 1.00 0.00 O ATOM 0 H SER A 184 2.208 6.442 -2.681 1.00 0.00 H new ATOM 0 HA SER A 184 3.253 4.663 -4.689 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.202 7.181 -4.871 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.353 7.292 -3.554 1.00 0.00 H new ATOM 0 HG SER A 184 5.393 7.394 -5.639 1.00 0.00 H new ATOM 182 N LEU A 185 4.922 4.609 -1.853 1.00 0.00 N ATOM 183 CA LEU A 185 5.885 3.747 -1.086 1.00 0.00 C ATOM 184 C LEU A 185 5.454 2.270 -0.836 1.00 0.00 C ATOM 185 O LEU A 185 6.292 1.410 -0.542 1.00 0.00 O ATOM 186 CB LEU A 185 6.185 4.405 0.299 1.00 0.00 C ATOM 187 CG LEU A 185 6.537 5.907 0.373 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.676 6.364 1.834 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.815 6.259 -0.404 1.00 0.00 C ATOM 0 H LEU A 185 4.426 5.286 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 185 6.760 3.690 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.312 4.244 0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.011 3.854 0.749 1.00 0.00 H new ATOM 0 HG LEU A 185 5.711 6.438 -0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.924 7.425 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.735 6.198 2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.468 5.794 2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.012 7.327 -0.316 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.656 5.700 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.685 6.000 -1.455 1.00 0.00 H new