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= -4.59! 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=-1.7!) USER MOD Single : A 184 SER OG : rot -29:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.560 -0.276 1.374 1.00 0.00 N ATOM 32 CA CYS A 173 -1.586 0.583 0.708 1.00 0.00 C ATOM 33 C CYS A 173 -3.011 0.635 1.359 1.00 0.00 C ATOM 34 O CYS A 173 -3.696 1.661 1.266 1.00 0.00 O ATOM 35 CB CYS A 173 -1.561 0.247 -0.783 1.00 0.00 C ATOM 36 SG CYS A 173 -0.750 1.529 -1.733 1.00 0.00 S ATOM 0 HA CYS A 173 -1.304 1.624 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.045 -0.701 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.581 0.116 -1.144 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.749 1.202 -2.991 1.00 0.00 H new ATOM 41 N SER A 174 -3.442 -0.442 2.040 1.00 0.00 N ATOM 42 CA SER A 174 -4.643 -0.422 2.933 1.00 0.00 C ATOM 43 C SER A 174 -4.717 0.723 4.002 1.00 0.00 C ATOM 44 O SER A 174 -5.795 1.222 4.324 1.00 0.00 O ATOM 45 CB SER A 174 -4.765 -1.810 3.608 1.00 0.00 C ATOM 46 OG SER A 174 -3.692 -2.076 4.518 1.00 0.00 O ATOM 0 H SER A 174 -2.980 -1.350 1.996 1.00 0.00 H new ATOM 0 HA SER A 174 -5.488 -0.197 2.282 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.713 -1.868 4.143 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.785 -2.583 2.840 1.00 0.00 H new ATOM 0 HG SER A 174 -3.815 -2.962 4.919 1.00 0.00 H new ATOM 52 N THR A 175 -3.551 1.117 4.524 1.00 0.00 N ATOM 53 CA THR A 175 -3.394 2.202 5.538 1.00 0.00 C ATOM 54 C THR A 175 -3.058 3.630 4.967 1.00 0.00 C ATOM 55 O THR A 175 -3.101 4.612 5.714 1.00 0.00 O ATOM 56 CB THR A 175 -2.364 1.724 6.607 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.036 1.722 6.087 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.655 0.322 7.185 1.00 0.00 C ATOM 0 H THR A 175 -2.663 0.691 4.258 1.00 0.00 H new ATOM 0 HA THR A 175 -4.372 2.362 5.991 1.00 0.00 H new ATOM 0 HB THR A 175 -2.463 2.447 7.417 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.413 1.420 6.781 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.892 0.066 7.920 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.635 0.322 7.663 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.644 -0.413 6.380 1.00 0.00 H new ATOM 66 N CYS A 176 -2.712 3.763 3.671 1.00 0.00 N ATOM 67 CA CYS A 176 -2.539 5.057 2.980 1.00 0.00 C ATOM 68 C CYS A 176 -3.904 5.666 2.493 1.00 0.00 C ATOM 69 O CYS A 176 -4.098 6.877 2.594 1.00 0.00 O ATOM 70 CB CYS A 176 -1.529 4.713 1.871 1.00 0.00 C ATOM 71 SG CYS A 176 0.015 4.116 2.589 1.00 0.00 S ATOM 0 H CYS A 176 -2.542 2.961 3.065 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.167 5.861 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.948 3.953 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.336 5.595 1.260 1.00 0.00 H new ATOM 76 N GLU A 177 -4.822 4.829 1.959 1.00 0.00 N ATOM 77 CA GLU A 177 -6.230 5.175 1.604 1.00 0.00 C ATOM 78 C GLU A 177 -6.544 6.510 0.869 1.00 0.00 C ATOM 79 O GLU A 177 -7.466 7.262 1.196 1.00 0.00 O ATOM 80 CB GLU A 177 -7.163 4.885 2.813 1.00 0.00 C ATOM 81 CG GLU A 177 -7.133 5.807 4.067 1.00 0.00 C ATOM 82 CD GLU A 177 -6.159 5.380 5.161 1.00 0.00 C ATOM 83 OE1 GLU A 177 -6.238 4.318 5.770 1.00 0.00 O ATOM 84 OE2 GLU A 177 -5.180 6.298 5.375 1.00 0.00 O ATOM 0 H GLU A 177 -4.601 3.855 1.753 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.446 4.503 0.773 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -8.186 4.884 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.946 3.872 3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.878 6.818 3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.136 5.850 4.491 1.00 0.00 H new ATOM 92 N GLY A 178 -5.784 6.730 -0.199 1.00 0.00 N ATOM 93 CA GLY A 178 -5.867 7.979 -0.978 1.00 0.00 C ATOM 94 C GLY A 178 -4.748 9.022 -0.771 1.00 0.00 C ATOM 95 O GLY A 178 -4.742 10.035 -1.472 1.00 0.00 O ATOM 0 H GLY A 178 -5.099 6.062 -0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.890 7.715 -2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.819 8.457 -0.748 1.00 0.00 H new ATOM 99 N ASN A 179 -3.786 8.789 0.145 1.00 0.00 N ATOM 100 CA ASN A 179 -2.609 9.664 0.303 1.00 0.00 C ATOM 101 C ASN A 179 -1.590 9.162 -0.706 1.00 0.00 C ATOM 102 O ASN A 179 -0.937 8.127 -0.533 1.00 0.00 O ATOM 103 CB ASN A 179 -2.006 9.523 1.714 1.00 0.00 C ATOM 104 CG ASN A 179 -1.100 10.680 2.103 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.066 10.740 1.734 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.613 11.641 2.817 1.00 0.00 N ATOM 0 H ASN A 179 -3.803 7.998 0.789 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.881 10.709 0.154 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.815 9.445 2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.439 8.594 1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.043 12.448 3.071 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.585 11.587 3.122 1.00 0.00 H new ATOM 113 N LEU A 180 -1.446 9.923 -1.767 1.00 0.00 N ATOM 114 CA LEU A 180 -0.637 9.468 -2.890 1.00 0.00 C ATOM 115 C LEU A 180 0.888 9.234 -2.677 1.00 0.00 C ATOM 116 O LEU A 180 1.492 8.418 -3.364 1.00 0.00 O ATOM 117 CB LEU A 180 -1.022 10.431 -4.024 1.00 0.00 C ATOM 118 CG LEU A 180 -2.187 10.011 -4.925 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.604 11.151 -5.866 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.903 8.743 -5.753 1.00 0.00 C ATOM 0 H LEU A 180 -1.867 10.845 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.866 8.426 -3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.267 11.396 -3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.145 10.583 -4.653 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.004 9.776 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.433 10.821 -6.492 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.915 12.014 -5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.760 11.428 -6.498 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.772 8.507 -6.366 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.040 8.915 -6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.695 7.909 -5.082 1.00 0.00 H new ATOM 132 N ALA A 181 1.456 9.916 -1.688 1.00 0.00 N ATOM 133 CA ALA A 181 2.808 9.630 -1.170 1.00 0.00 C ATOM 134 C ALA A 181 2.873 8.299 -0.344 1.00 0.00 C ATOM 135 O ALA A 181 3.716 7.457 -0.638 1.00 0.00 O ATOM 136 CB ALA A 181 3.252 10.844 -0.362 1.00 0.00 C ATOM 0 H ALA A 181 0.995 10.692 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 181 3.494 9.464 -2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.251 10.669 0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.268 11.723 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.555 11.009 0.460 1.00 0.00 H new ATOM 142 N CYS A 182 1.981 8.071 0.642 1.00 0.00 N ATOM 143 CA CYS A 182 1.858 6.759 1.355 1.00 0.00 C ATOM 144 C CYS A 182 1.634 5.528 0.423 1.00 0.00 C ATOM 145 O CYS A 182 2.309 4.499 0.507 1.00 0.00 O ATOM 146 CB CYS A 182 0.816 7.004 2.440 1.00 0.00 C ATOM 147 SG CYS A 182 0.745 5.651 3.621 1.00 0.00 S ATOM 0 H CYS A 182 1.325 8.778 0.973 1.00 0.00 H new ATOM 0 HA CYS A 182 2.798 6.447 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.049 7.931 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.163 7.135 1.980 1.00 0.00 H new ATOM 152 N LEU A 183 0.692 5.708 -0.493 1.00 0.00 N ATOM 153 CA LEU A 183 0.420 4.803 -1.618 1.00 0.00 C ATOM 154 C LEU A 183 1.605 4.593 -2.634 1.00 0.00 C ATOM 155 O LEU A 183 1.744 3.503 -3.185 1.00 0.00 O ATOM 156 CB LEU A 183 -0.775 5.516 -2.285 1.00 0.00 C ATOM 157 CG LEU A 183 -2.175 5.473 -1.667 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.139 6.247 -2.583 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.724 4.047 -1.525 1.00 0.00 C ATOM 0 H LEU A 183 0.070 6.516 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 183 0.244 3.782 -1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.503 6.567 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.861 5.114 -3.295 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.098 5.910 -0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.142 6.226 -2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.805 7.281 -2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.154 5.784 -3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.719 4.083 -1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.782 3.580 -2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.062 3.464 -0.885 1.00 0.00 H new ATOM 171 N SER A 184 2.431 5.627 -2.892 1.00 0.00 N ATOM 172 CA SER A 184 3.685 5.500 -3.710 1.00 0.00 C ATOM 173 C SER A 184 4.782 4.548 -3.126 1.00 0.00 C ATOM 174 O SER A 184 5.475 3.851 -3.869 1.00 0.00 O ATOM 175 CB SER A 184 4.296 6.899 -3.991 1.00 0.00 C ATOM 176 OG SER A 184 4.976 7.488 -2.880 1.00 0.00 O ATOM 0 H SER A 184 2.262 6.573 -2.549 1.00 0.00 H new ATOM 0 HA SER A 184 3.359 5.025 -4.635 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.994 6.815 -4.824 1.00 0.00 H new ATOM 0 HB3 SER A 184 3.499 7.571 -4.310 1.00 0.00 H new ATOM 0 HG SER A 184 4.575 7.170 -2.045 1.00 0.00 H new ATOM 182 N LEU A 185 4.941 4.557 -1.795 1.00 0.00 N ATOM 183 CA LEU A 185 5.860 3.635 -1.065 1.00 0.00 C ATOM 184 C LEU A 185 5.408 2.150 -0.978 1.00 0.00 C ATOM 185 O LEU A 185 6.242 1.249 -0.854 1.00 0.00 O ATOM 186 CB LEU A 185 6.114 4.228 0.355 1.00 0.00 C ATOM 187 CG LEU A 185 6.438 5.738 0.497 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.478 6.146 1.977 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.763 6.120 -0.182 1.00 0.00 C ATOM 0 H LEU A 185 4.441 5.200 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 185 6.776 3.582 -1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.230 4.024 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.939 3.672 0.800 1.00 0.00 H new ATOM 0 HG LEU A 185 5.639 6.279 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.707 7.209 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.509 5.949 2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.247 5.570 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.943 7.187 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.579 5.557 0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.707 5.887 -1.245 1.00 0.00 H new