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= -0.372 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 -0.485 -0.398 1.482 1.00 0.00 N ATOM 32 CA CYS A 173 -1.480 0.460 0.765 1.00 0.00 C ATOM 33 C CYS A 173 -2.920 0.544 1.390 1.00 0.00 C ATOM 34 O CYS A 173 -3.559 1.598 1.304 1.00 0.00 O ATOM 35 CB CYS A 173 -1.425 0.007 -0.701 1.00 0.00 C ATOM 36 SG CYS A 173 -0.457 1.057 -1.789 1.00 0.00 S ATOM 0 HA CYS A 173 -1.203 1.509 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.016 -1.003 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.443 -0.048 -1.086 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.483 0.573 -2.995 1.00 0.00 H new ATOM 41 N SER A 174 -3.397 -0.526 2.056 1.00 0.00 N ATOM 42 CA SER A 174 -4.635 -0.488 2.899 1.00 0.00 C ATOM 43 C SER A 174 -4.722 0.582 4.038 1.00 0.00 C ATOM 44 O SER A 174 -5.811 0.885 4.524 1.00 0.00 O ATOM 45 CB SER A 174 -4.841 -1.900 3.492 1.00 0.00 C ATOM 46 OG SER A 174 -3.804 -2.269 4.409 1.00 0.00 O ATOM 0 H SER A 174 -2.947 -1.441 2.033 1.00 0.00 H new ATOM 0 HA SER A 174 -5.425 -0.171 2.219 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.803 -1.939 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.881 -2.628 2.682 1.00 0.00 H new ATOM 0 HG SER A 174 -3.980 -3.168 4.757 1.00 0.00 H new ATOM 52 N THR A 175 -3.574 1.120 4.457 1.00 0.00 N ATOM 53 CA THR A 175 -3.463 2.179 5.501 1.00 0.00 C ATOM 54 C THR A 175 -3.197 3.625 4.940 1.00 0.00 C ATOM 55 O THR A 175 -3.465 4.606 5.635 1.00 0.00 O ATOM 56 CB THR A 175 -2.398 1.736 6.551 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.077 1.821 6.018 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.595 0.304 7.092 1.00 0.00 C ATOM 0 H THR A 175 -2.669 0.836 4.082 1.00 0.00 H new ATOM 0 HA THR A 175 -4.437 2.273 5.981 1.00 0.00 H new ATOM 0 HB THR A 175 -2.535 2.431 7.379 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.431 1.539 6.699 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.812 0.078 7.816 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.569 0.229 7.576 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.543 -0.407 6.267 1.00 0.00 H new ATOM 66 N CYS A 176 -2.668 3.774 3.704 1.00 0.00 N ATOM 67 CA CYS A 176 -2.500 5.080 3.023 1.00 0.00 C ATOM 68 C CYS A 176 -3.864 5.723 2.593 1.00 0.00 C ATOM 69 O CYS A 176 -4.068 6.925 2.769 1.00 0.00 O ATOM 70 CB CYS A 176 -1.515 4.741 1.883 1.00 0.00 C ATOM 71 SG CYS A 176 0.045 4.177 2.588 1.00 0.00 S ATOM 0 H CYS A 176 -2.343 2.985 3.146 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.104 5.872 3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.937 3.968 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.348 5.619 1.258 1.00 0.00 H new ATOM 76 N GLU A 177 -4.774 4.914 2.015 1.00 0.00 N ATOM 77 CA GLU A 177 -6.195 5.266 1.733 1.00 0.00 C ATOM 78 C GLU A 177 -6.496 6.575 0.942 1.00 0.00 C ATOM 79 O GLU A 177 -7.380 7.371 1.273 1.00 0.00 O ATOM 80 CB GLU A 177 -7.035 5.125 3.043 1.00 0.00 C ATOM 81 CG GLU A 177 -7.078 3.711 3.680 1.00 0.00 C ATOM 82 CD GLU A 177 -7.936 3.606 4.935 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.492 3.641 6.077 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.256 3.459 4.646 1.00 0.00 O ATOM 0 H GLU A 177 -4.541 3.966 1.719 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.512 4.533 0.991 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.638 5.821 3.781 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.058 5.436 2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.453 3.005 2.939 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.061 3.406 3.925 1.00 0.00 H new ATOM 92 N GLY A 178 -5.771 6.731 -0.165 1.00 0.00 N ATOM 93 CA GLY A 178 -5.855 7.943 -1.003 1.00 0.00 C ATOM 94 C GLY A 178 -4.738 9.001 -0.851 1.00 0.00 C ATOM 95 O GLY A 178 -4.761 10.001 -1.569 1.00 0.00 O ATOM 0 H GLY A 178 -5.113 6.033 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.879 7.628 -2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.808 8.429 -0.795 1.00 0.00 H new ATOM 99 N ASN A 179 -3.751 8.790 0.041 1.00 0.00 N ATOM 100 CA ASN A 179 -2.576 9.670 0.158 1.00 0.00 C ATOM 101 C ASN A 179 -1.565 9.115 -0.829 1.00 0.00 C ATOM 102 O ASN A 179 -0.947 8.064 -0.627 1.00 0.00 O ATOM 103 CB ASN A 179 -1.974 9.573 1.573 1.00 0.00 C ATOM 104 CG ASN A 179 -1.056 10.734 1.916 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.111 10.770 1.545 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.562 11.724 2.593 1.00 0.00 N ATOM 0 H ASN A 179 -3.747 8.009 0.697 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.838 10.710 -0.033 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.783 9.531 2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.417 8.640 1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.986 12.535 2.817 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.534 11.688 2.899 1.00 0.00 H new ATOM 113 N LEU A 180 -1.388 9.849 -1.902 1.00 0.00 N ATOM 114 CA LEU A 180 -0.584 9.343 -3.005 1.00 0.00 C ATOM 115 C LEU A 180 0.947 9.120 -2.788 1.00 0.00 C ATOM 116 O LEU A 180 1.558 8.304 -3.470 1.00 0.00 O ATOM 117 CB LEU A 180 -0.977 10.250 -4.174 1.00 0.00 C ATOM 118 CG LEU A 180 -2.180 9.826 -5.024 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.591 10.944 -5.994 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.948 8.522 -5.811 1.00 0.00 C ATOM 0 H LEU A 180 -1.778 10.781 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.810 8.291 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.180 11.244 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.114 10.342 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.986 9.635 -4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.447 10.617 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.860 11.836 -5.428 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.758 11.174 -6.658 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.840 8.283 -6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.101 8.650 -6.485 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.738 7.710 -5.115 1.00 0.00 H new ATOM 132 N ALA A 181 1.519 9.824 -1.816 1.00 0.00 N ATOM 133 CA ALA A 181 2.878 9.555 -1.296 1.00 0.00 C ATOM 134 C ALA A 181 2.952 8.253 -0.427 1.00 0.00 C ATOM 135 O ALA A 181 3.810 7.413 -0.680 1.00 0.00 O ATOM 136 CB ALA A 181 3.334 10.785 -0.520 1.00 0.00 C ATOM 0 H ALA A 181 1.057 10.608 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 181 3.551 9.369 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.335 10.615 -0.124 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.348 11.649 -1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.645 10.972 0.304 1.00 0.00 H new ATOM 142 N CYS A 182 2.045 8.067 0.559 1.00 0.00 N ATOM 143 CA CYS A 182 1.889 6.780 1.307 1.00 0.00 C ATOM 144 C CYS A 182 1.664 5.537 0.389 1.00 0.00 C ATOM 145 O CYS A 182 2.312 4.494 0.506 1.00 0.00 O ATOM 146 CB CYS A 182 0.823 7.064 2.357 1.00 0.00 C ATOM 147 SG CYS A 182 0.749 5.749 3.580 1.00 0.00 S ATOM 0 H CYS A 182 1.399 8.796 0.864 1.00 0.00 H new ATOM 0 HA CYS A 182 2.809 6.469 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.038 8.012 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.148 7.170 1.874 1.00 0.00 H new ATOM 152 N LEU A 183 0.753 5.723 -0.559 1.00 0.00 N ATOM 153 CA LEU A 183 0.491 4.804 -1.670 1.00 0.00 C ATOM 154 C LEU A 183 1.653 4.548 -2.686 1.00 0.00 C ATOM 155 O LEU A 183 1.744 3.456 -3.245 1.00 0.00 O ATOM 156 CB LEU A 183 -0.743 5.427 -2.325 1.00 0.00 C ATOM 157 CG LEU A 183 -2.110 5.295 -1.661 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.151 5.964 -2.565 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.516 3.819 -1.456 1.00 0.00 C ATOM 0 H LEU A 183 0.152 6.547 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 183 0.357 3.788 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.543 6.492 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.827 5.003 -3.326 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.059 5.770 -0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.137 5.881 -2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.898 7.016 -2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.159 5.471 -3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.496 3.774 -0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.558 3.316 -2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.781 3.324 -0.821 1.00 0.00 H new ATOM 171 N SER A 184 2.504 5.553 -2.924 1.00 0.00 N ATOM 172 CA SER A 184 3.774 5.380 -3.697 1.00 0.00 C ATOM 173 C SER A 184 4.898 4.585 -2.935 1.00 0.00 C ATOM 174 O SER A 184 5.804 4.058 -3.585 1.00 0.00 O ATOM 175 CB SER A 184 4.289 6.756 -4.170 1.00 0.00 C ATOM 176 OG SER A 184 5.431 6.606 -5.018 1.00 0.00 O ATOM 0 H SER A 184 2.349 6.506 -2.597 1.00 0.00 H new ATOM 0 HA SER A 184 3.527 4.758 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.498 7.281 -4.706 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.549 7.368 -3.307 1.00 0.00 H new ATOM 0 HG SER A 184 5.741 7.489 -5.308 1.00 0.00 H new ATOM 182 N LEU A 185 4.881 4.544 -1.588 1.00 0.00 N ATOM 183 CA LEU A 185 5.772 3.647 -0.786 1.00 0.00 C ATOM 184 C LEU A 185 5.297 2.172 -0.843 1.00 0.00 C ATOM 185 O LEU A 185 6.106 1.257 -1.036 1.00 0.00 O ATOM 186 CB LEU A 185 5.912 4.168 0.674 1.00 0.00 C ATOM 187 CG LEU A 185 6.352 5.637 0.870 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.293 6.026 2.355 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.761 5.913 0.320 1.00 0.00 C ATOM 0 H LEU A 185 4.261 5.121 -1.020 1.00 0.00 H new ATOM 0 HA LEU A 185 6.766 3.668 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.951 4.036 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.629 3.531 1.191 1.00 0.00 H new ATOM 0 HG LEU A 185 5.651 6.248 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.606 7.063 2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.273 5.912 2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.958 5.379 2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.017 6.960 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.483 5.277 0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.783 5.698 -0.748 1.00 0.00 H new