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= -0.272 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.517 -0.465 1.412 1.00 0.00 N ATOM 32 CA CYS A 173 -1.481 0.446 0.721 1.00 0.00 C ATOM 33 C CYS A 173 -2.915 0.561 1.354 1.00 0.00 C ATOM 34 O CYS A 173 -3.518 1.638 1.296 1.00 0.00 O ATOM 35 CB CYS A 173 -1.436 0.053 -0.762 1.00 0.00 C ATOM 36 SG CYS A 173 -0.447 1.125 -1.806 1.00 0.00 S ATOM 0 HA CYS A 173 -1.169 1.482 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.048 -0.963 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.455 0.036 -1.148 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.484 0.692 -3.031 1.00 0.00 H new ATOM 41 N SER A 174 -3.425 -0.505 2.003 1.00 0.00 N ATOM 42 CA SER A 174 -4.655 -0.442 2.853 1.00 0.00 C ATOM 43 C SER A 174 -4.693 0.583 4.037 1.00 0.00 C ATOM 44 O SER A 174 -5.757 0.857 4.591 1.00 0.00 O ATOM 45 CB SER A 174 -4.930 -1.866 3.387 1.00 0.00 C ATOM 46 OG SER A 174 -3.898 -2.332 4.265 1.00 0.00 O ATOM 0 H SER A 174 -3.006 -1.434 1.960 1.00 0.00 H new ATOM 0 HA SER A 174 -5.428 -0.056 2.188 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.883 -1.874 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.025 -2.554 2.547 1.00 0.00 H new ATOM 0 HG SER A 174 -4.117 -3.235 4.578 1.00 0.00 H new ATOM 52 N THR A 175 -3.532 1.117 4.422 1.00 0.00 N ATOM 53 CA THR A 175 -3.384 2.143 5.494 1.00 0.00 C ATOM 54 C THR A 175 -3.140 3.605 4.966 1.00 0.00 C ATOM 55 O THR A 175 -3.389 4.565 5.697 1.00 0.00 O ATOM 56 CB THR A 175 -2.293 1.665 6.500 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.987 1.730 5.929 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.509 0.229 7.023 1.00 0.00 C ATOM 0 H THR A 175 -2.642 0.853 3.998 1.00 0.00 H new ATOM 0 HA THR A 175 -4.340 2.226 6.012 1.00 0.00 H new ATOM 0 HB THR A 175 -2.383 2.353 7.341 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.327 1.425 6.586 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.709 -0.030 7.717 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.469 0.169 7.537 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.502 -0.468 6.185 1.00 0.00 H new ATOM 66 N CYS A 176 -2.657 3.788 3.717 1.00 0.00 N ATOM 67 CA CYS A 176 -2.506 5.111 3.065 1.00 0.00 C ATOM 68 C CYS A 176 -3.873 5.749 2.634 1.00 0.00 C ATOM 69 O CYS A 176 -4.071 6.953 2.798 1.00 0.00 O ATOM 70 CB CYS A 176 -1.513 4.799 1.925 1.00 0.00 C ATOM 71 SG CYS A 176 0.059 4.275 2.637 1.00 0.00 S ATOM 0 H CYS A 176 -2.357 3.013 3.125 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.129 5.897 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.914 4.016 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.368 5.681 1.301 1.00 0.00 H new ATOM 76 N GLU A 177 -4.788 4.940 2.065 1.00 0.00 N ATOM 77 CA GLU A 177 -6.203 5.300 1.764 1.00 0.00 C ATOM 78 C GLU A 177 -6.489 6.612 0.975 1.00 0.00 C ATOM 79 O GLU A 177 -7.347 7.430 1.318 1.00 0.00 O ATOM 80 CB GLU A 177 -7.065 5.140 3.057 1.00 0.00 C ATOM 81 CG GLU A 177 -7.167 3.721 3.680 1.00 0.00 C ATOM 82 CD GLU A 177 -7.904 2.680 2.840 1.00 0.00 C ATOM 83 OE1 GLU A 177 -9.093 2.412 2.967 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.096 2.081 1.924 1.00 0.00 O ATOM 0 H GLU A 177 -4.563 3.984 1.790 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.512 4.579 1.007 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.662 5.812 3.815 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.075 5.482 2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.158 3.356 3.874 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.668 3.803 4.645 1.00 0.00 H new ATOM 92 N GLY A 178 -5.776 6.746 -0.143 1.00 0.00 N ATOM 93 CA GLY A 178 -5.865 7.947 -0.998 1.00 0.00 C ATOM 94 C GLY A 178 -4.751 9.009 -0.874 1.00 0.00 C ATOM 95 O GLY A 178 -4.780 9.994 -1.613 1.00 0.00 O ATOM 0 H GLY A 178 -5.126 6.039 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.897 7.616 -2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.817 8.436 -0.790 1.00 0.00 H new ATOM 99 N ASN A 179 -3.758 8.819 0.014 1.00 0.00 N ATOM 100 CA ASN A 179 -2.588 9.708 0.109 1.00 0.00 C ATOM 101 C ASN A 179 -1.574 9.144 -0.871 1.00 0.00 C ATOM 102 O ASN A 179 -0.939 8.108 -0.648 1.00 0.00 O ATOM 103 CB ASN A 179 -1.990 9.641 1.526 1.00 0.00 C ATOM 104 CG ASN A 179 -1.077 10.812 1.849 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.089 10.847 1.475 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.586 11.814 2.505 1.00 0.00 N ATOM 0 H ASN A 179 -3.745 8.049 0.682 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.854 10.743 -0.105 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.801 9.610 2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.430 8.712 1.633 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.014 12.633 2.710 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.557 11.780 2.814 1.00 0.00 H new ATOM 113 N LEU A 180 -1.414 9.853 -1.964 1.00 0.00 N ATOM 114 CA LEU A 180 -0.611 9.332 -3.061 1.00 0.00 C ATOM 115 C LEU A 180 0.921 9.113 -2.845 1.00 0.00 C ATOM 116 O LEU A 180 1.530 8.282 -3.511 1.00 0.00 O ATOM 117 CB LEU A 180 -1.006 10.224 -4.243 1.00 0.00 C ATOM 118 CG LEU A 180 -2.207 9.789 -5.092 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.609 10.889 -6.085 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.984 8.469 -5.852 1.00 0.00 C ATOM 0 H LEU A 180 -1.818 10.776 -2.123 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.837 8.278 -3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.212 11.222 -3.856 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.142 10.310 -4.902 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.015 9.616 -4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.463 10.553 -6.674 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.878 11.793 -5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.772 11.103 -6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.876 8.227 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.134 8.576 -6.525 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.784 7.668 -5.140 1.00 0.00 H new ATOM 132 N ALA A 181 1.495 9.837 -1.889 1.00 0.00 N ATOM 133 CA ALA A 181 2.855 9.580 -1.366 1.00 0.00 C ATOM 134 C ALA A 181 2.934 8.299 -0.469 1.00 0.00 C ATOM 135 O ALA A 181 3.796 7.456 -0.704 1.00 0.00 O ATOM 136 CB ALA A 181 3.309 10.826 -0.613 1.00 0.00 C ATOM 0 H ALA A 181 1.033 10.630 -1.443 1.00 0.00 H new ATOM 0 HA ALA A 181 3.524 9.378 -2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.311 10.666 -0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.321 11.678 -1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.620 11.026 0.208 1.00 0.00 H new ATOM 142 N CYS A 182 2.033 8.134 0.527 1.00 0.00 N ATOM 143 CA CYS A 182 1.879 6.863 1.302 1.00 0.00 C ATOM 144 C CYS A 182 1.655 5.600 0.412 1.00 0.00 C ATOM 145 O CYS A 182 2.301 4.558 0.555 1.00 0.00 O ATOM 146 CB CYS A 182 0.809 7.164 2.343 1.00 0.00 C ATOM 147 SG CYS A 182 0.741 5.877 3.596 1.00 0.00 S ATOM 0 H CYS A 182 1.391 8.870 0.821 1.00 0.00 H new ATOM 0 HA CYS A 182 2.801 6.568 1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.017 8.124 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.162 7.252 1.855 1.00 0.00 H new ATOM 152 N LEU A 183 0.745 5.763 -0.540 1.00 0.00 N ATOM 153 CA LEU A 183 0.483 4.819 -1.629 1.00 0.00 C ATOM 154 C LEU A 183 1.649 4.543 -2.637 1.00 0.00 C ATOM 155 O LEU A 183 1.750 3.436 -3.165 1.00 0.00 O ATOM 156 CB LEU A 183 -0.748 5.433 -2.300 1.00 0.00 C ATOM 157 CG LEU A 183 -2.116 5.338 -1.627 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.148 6.007 -2.542 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.551 3.877 -1.386 1.00 0.00 C ATOM 0 H LEU A 183 0.144 6.586 -0.580 1.00 0.00 H new ATOM 0 HA LEU A 183 0.345 3.812 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.537 6.491 -2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.840 4.977 -3.286 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.050 5.831 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.134 5.951 -2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.877 7.052 -2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.168 5.495 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.529 3.863 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.607 3.352 -2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.824 3.382 -0.742 1.00 0.00 H new ATOM 171 N SER A 184 2.495 5.548 -2.899 1.00 0.00 N ATOM 172 CA SER A 184 3.771 5.362 -3.658 1.00 0.00 C ATOM 173 C SER A 184 4.888 4.578 -2.875 1.00 0.00 C ATOM 174 O SER A 184 5.806 4.051 -3.509 1.00 0.00 O ATOM 175 CB SER A 184 4.288 6.733 -4.143 1.00 0.00 C ATOM 176 OG SER A 184 5.433 6.576 -4.985 1.00 0.00 O ATOM 0 H SER A 184 2.331 6.509 -2.601 1.00 0.00 H new ATOM 0 HA SER A 184 3.534 4.727 -4.511 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.499 7.252 -4.688 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.545 7.354 -3.285 1.00 0.00 H new ATOM 0 HG SER A 184 5.744 7.457 -5.282 1.00 0.00 H new ATOM 182 N LEU A 185 4.853 4.546 -1.527 1.00 0.00 N ATOM 183 CA LEU A 185 5.732 3.654 -0.706 1.00 0.00 C ATOM 184 C LEU A 185 5.278 2.171 -0.781 1.00 0.00 C ATOM 185 O LEU A 185 6.105 1.269 -0.945 1.00 0.00 O ATOM 186 CB LEU A 185 5.827 4.163 0.763 1.00 0.00 C ATOM 187 CG LEU A 185 6.226 5.640 0.990 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.103 6.015 2.475 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.649 5.953 0.500 1.00 0.00 C ATOM 0 H LEU A 185 4.225 5.127 -0.971 1.00 0.00 H new ATOM 0 HA LEU A 185 6.735 3.694 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.859 4.001 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.548 3.537 1.289 1.00 0.00 H new ATOM 0 HG LEU A 185 5.533 6.238 0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.388 7.058 2.612 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.072 5.875 2.801 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.761 5.378 3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.875 7.003 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.364 5.329 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.719 5.749 -0.569 1.00 0.00 H new