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= -0.346 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= 1.23 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.511 -0.368 1.464 1.00 0.00 N ATOM 32 CA CYS A 173 -1.499 0.493 0.746 1.00 0.00 C ATOM 33 C CYS A 173 -2.931 0.601 1.382 1.00 0.00 C ATOM 34 O CYS A 173 -3.527 1.682 1.344 1.00 0.00 O ATOM 35 CB CYS A 173 -1.453 0.034 -0.717 1.00 0.00 C ATOM 36 SG CYS A 173 -0.474 1.072 -1.799 1.00 0.00 S ATOM 0 HA CYS A 173 -1.212 1.541 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.056 -0.980 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.472 -0.009 -1.102 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.504 0.590 -3.006 1.00 0.00 H new ATOM 41 N SER A 174 -3.444 -0.474 2.016 1.00 0.00 N ATOM 42 CA SER A 174 -4.679 -0.416 2.865 1.00 0.00 C ATOM 43 C SER A 174 -4.715 0.587 4.069 1.00 0.00 C ATOM 44 O SER A 174 -5.770 0.831 4.656 1.00 0.00 O ATOM 45 CB SER A 174 -4.967 -1.845 3.376 1.00 0.00 C ATOM 46 OG SER A 174 -3.948 -2.329 4.258 1.00 0.00 O ATOM 0 H SER A 174 -3.028 -1.404 1.963 1.00 0.00 H new ATOM 0 HA SER A 174 -5.444 -0.013 2.201 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.926 -1.856 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.057 -2.520 2.525 1.00 0.00 H new ATOM 0 HG SER A 174 -4.176 -3.235 4.555 1.00 0.00 H new ATOM 52 N THR A 175 -3.554 1.127 4.439 1.00 0.00 N ATOM 53 CA THR A 175 -3.394 2.150 5.509 1.00 0.00 C ATOM 54 C THR A 175 -3.146 3.608 4.966 1.00 0.00 C ATOM 55 O THR A 175 -3.393 4.576 5.686 1.00 0.00 O ATOM 56 CB THR A 175 -2.300 1.671 6.513 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.993 1.750 5.948 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.503 0.229 7.023 1.00 0.00 C ATOM 0 H THR A 175 -2.669 0.869 4.002 1.00 0.00 H new ATOM 0 HA THR A 175 -4.342 2.237 6.039 1.00 0.00 H new ATOM 0 HB THR A 175 -2.400 2.353 7.358 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.334 1.444 6.605 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.702 -0.028 7.716 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.463 0.156 7.535 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.488 -0.461 6.179 1.00 0.00 H new ATOM 66 N CYS A 176 -2.664 3.778 3.713 1.00 0.00 N ATOM 67 CA CYS A 176 -2.515 5.089 3.041 1.00 0.00 C ATOM 68 C CYS A 176 -3.886 5.711 2.600 1.00 0.00 C ATOM 69 O CYS A 176 -4.105 6.910 2.775 1.00 0.00 O ATOM 70 CB CYS A 176 -1.517 4.765 1.906 1.00 0.00 C ATOM 71 SG CYS A 176 0.046 4.226 2.626 1.00 0.00 S ATOM 0 H CYS A 176 -2.363 2.996 3.132 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.139 5.886 3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.922 3.985 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.359 5.645 1.282 1.00 0.00 H new ATOM 76 N GLU A 177 -4.784 4.893 2.014 1.00 0.00 N ATOM 77 CA GLU A 177 -6.202 5.236 1.705 1.00 0.00 C ATOM 78 C GLU A 177 -6.498 6.544 0.914 1.00 0.00 C ATOM 79 O GLU A 177 -7.375 7.347 1.245 1.00 0.00 O ATOM 80 CB GLU A 177 -7.070 5.076 2.996 1.00 0.00 C ATOM 81 CG GLU A 177 -7.132 3.669 3.650 1.00 0.00 C ATOM 82 CD GLU A 177 -7.779 2.576 2.802 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.200 1.969 1.907 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.075 2.351 3.145 1.00 0.00 O ATOM 0 H GLU A 177 -4.542 3.943 1.731 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.498 4.506 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.695 5.777 3.742 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.089 5.380 2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.117 3.358 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.680 3.748 4.589 1.00 0.00 H new ATOM 92 N GLY A 178 -5.770 6.695 -0.193 1.00 0.00 N ATOM 93 CA GLY A 178 -5.857 7.902 -1.039 1.00 0.00 C ATOM 94 C GLY A 178 -4.752 8.970 -0.885 1.00 0.00 C ATOM 95 O GLY A 178 -4.779 9.966 -1.610 1.00 0.00 O ATOM 0 H GLY A 178 -5.108 5.997 -0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.870 7.581 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.816 8.381 -0.841 1.00 0.00 H new ATOM 99 N ASN A 179 -3.769 8.775 0.014 1.00 0.00 N ATOM 100 CA ASN A 179 -2.604 9.669 0.133 1.00 0.00 C ATOM 101 C ASN A 179 -1.579 9.122 -0.844 1.00 0.00 C ATOM 102 O ASN A 179 -0.945 8.082 -0.630 1.00 0.00 O ATOM 103 CB ASN A 179 -2.015 9.591 1.553 1.00 0.00 C ATOM 104 CG ASN A 179 -1.115 10.767 1.894 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.055 10.813 1.536 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.642 11.762 2.549 1.00 0.00 N ATOM 0 H ASN A 179 -3.760 7.998 0.674 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.876 10.705 -0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.830 9.544 2.275 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.447 8.666 1.653 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.079 12.585 2.766 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.617 11.718 2.845 1.00 0.00 H new ATOM 113 N LEU A 180 -1.408 9.848 -1.923 1.00 0.00 N ATOM 114 CA LEU A 180 -0.598 9.343 -3.021 1.00 0.00 C ATOM 115 C LEU A 180 0.931 9.121 -2.795 1.00 0.00 C ATOM 116 O LEU A 180 1.544 8.303 -3.475 1.00 0.00 O ATOM 117 CB LEU A 180 -0.982 10.255 -4.191 1.00 0.00 C ATOM 118 CG LEU A 180 -2.182 9.840 -5.051 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.589 10.965 -6.015 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.955 8.541 -5.846 1.00 0.00 C ATOM 0 H LEU A 180 -1.808 10.775 -2.070 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.824 8.292 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.183 11.248 -3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.115 10.345 -4.845 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.989 9.647 -4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.442 10.642 -6.612 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.861 11.853 -5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.753 11.199 -6.674 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.846 8.311 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.105 8.668 -6.516 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.753 7.722 -5.155 1.00 0.00 H new ATOM 132 N ALA A 181 1.500 9.829 -1.824 1.00 0.00 N ATOM 133 CA ALA A 181 2.859 9.568 -1.297 1.00 0.00 C ATOM 134 C ALA A 181 2.939 8.284 -0.404 1.00 0.00 C ATOM 135 O ALA A 181 3.816 7.452 -0.626 1.00 0.00 O ATOM 136 CB ALA A 181 3.313 10.804 -0.532 1.00 0.00 C ATOM 0 H ALA A 181 1.034 10.613 -1.367 1.00 0.00 H new ATOM 0 HA ALA A 181 3.525 9.371 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.313 10.638 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.329 11.662 -1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.622 10.998 0.289 1.00 0.00 H new ATOM 142 N CYS A 182 2.026 8.108 0.578 1.00 0.00 N ATOM 143 CA CYS A 182 1.873 6.830 1.344 1.00 0.00 C ATOM 144 C CYS A 182 1.665 5.577 0.437 1.00 0.00 C ATOM 145 O CYS A 182 2.322 4.540 0.567 1.00 0.00 O ATOM 146 CB CYS A 182 0.796 7.117 2.381 1.00 0.00 C ATOM 147 SG CYS A 182 0.721 5.812 3.615 1.00 0.00 S ATOM 0 H CYS A 182 1.374 8.837 0.868 1.00 0.00 H new ATOM 0 HA CYS A 182 2.789 6.534 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.001 8.071 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.172 7.212 1.888 1.00 0.00 H new ATOM 152 N LEU A 183 0.762 5.747 -0.521 1.00 0.00 N ATOM 153 CA LEU A 183 0.522 4.820 -1.629 1.00 0.00 C ATOM 154 C LEU A 183 1.707 4.571 -2.620 1.00 0.00 C ATOM 155 O LEU A 183 1.850 3.461 -3.128 1.00 0.00 O ATOM 156 CB LEU A 183 -0.706 5.435 -2.305 1.00 0.00 C ATOM 157 CG LEU A 183 -2.082 5.312 -1.654 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.112 5.983 -2.570 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.498 3.840 -1.447 1.00 0.00 C ATOM 0 H LEU A 183 0.152 6.564 -0.552 1.00 0.00 H new ATOM 0 HA LEU A 183 0.384 3.804 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.504 6.498 -2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.779 4.999 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.038 5.791 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.103 5.906 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.854 7.034 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.113 5.487 -3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.483 3.802 -0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.533 3.333 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.773 3.344 -0.802 1.00 0.00 H new ATOM 171 N SER A 184 2.530 5.595 -2.883 1.00 0.00 N ATOM 172 CA SER A 184 3.815 5.432 -3.641 1.00 0.00 C ATOM 173 C SER A 184 4.908 4.580 -2.895 1.00 0.00 C ATOM 174 O SER A 184 5.772 3.993 -3.549 1.00 0.00 O ATOM 175 CB SER A 184 4.385 6.811 -4.048 1.00 0.00 C ATOM 176 OG SER A 184 3.518 7.502 -4.946 1.00 0.00 O ATOM 0 H SER A 184 2.344 6.554 -2.589 1.00 0.00 H new ATOM 0 HA SER A 184 3.557 4.860 -4.533 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.541 7.417 -3.155 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.360 6.677 -4.516 1.00 0.00 H new ATOM 0 HG SER A 184 2.633 7.598 -4.537 1.00 0.00 H new ATOM 182 N LEU A 185 4.889 4.527 -1.546 1.00 0.00 N ATOM 183 CA LEU A 185 5.751 3.591 -0.758 1.00 0.00 C ATOM 184 C LEU A 185 5.279 2.114 -0.862 1.00 0.00 C ATOM 185 O LEU A 185 6.099 1.202 -1.008 1.00 0.00 O ATOM 186 CB LEU A 185 5.861 4.059 0.724 1.00 0.00 C ATOM 187 CG LEU A 185 6.258 5.528 1.001 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.154 5.845 2.501 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.673 5.862 0.502 1.00 0.00 C ATOM 0 H LEU A 185 4.289 5.118 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 185 6.747 3.621 -1.199 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.898 3.879 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.589 3.418 1.222 1.00 0.00 H new ATOM 0 HG LEU A 185 5.555 6.148 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.438 6.883 2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.129 5.688 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.822 5.189 3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.900 6.905 0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.397 5.220 1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.727 5.698 -0.574 1.00 0.00 H new