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= -3.58! 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=-1.5!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.494 -0.146 1.350 1.00 0.00 N ATOM 32 CA CYS A 173 -1.532 0.590 0.569 1.00 0.00 C ATOM 33 C CYS A 173 -2.993 0.539 1.137 1.00 0.00 C ATOM 34 O CYS A 173 -3.696 1.552 1.090 1.00 0.00 O ATOM 35 CB CYS A 173 -1.370 0.197 -0.896 1.00 0.00 C ATOM 36 SG CYS A 173 -0.552 1.490 -1.820 1.00 0.00 S ATOM 0 HA CYS A 173 -1.354 1.660 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.794 -0.726 -0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.348 -0.004 -1.333 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.427 1.124 -3.061 1.00 0.00 H new ATOM 41 N SER A 174 -3.413 -0.595 1.727 1.00 0.00 N ATOM 42 CA SER A 174 -4.668 -0.676 2.541 1.00 0.00 C ATOM 43 C SER A 174 -4.787 0.236 3.815 1.00 0.00 C ATOM 44 O SER A 174 -5.847 0.290 4.444 1.00 0.00 O ATOM 45 CB SER A 174 -4.863 -2.154 2.942 1.00 0.00 C ATOM 46 OG SER A 174 -3.746 -2.682 3.670 1.00 0.00 O ATOM 0 H SER A 174 -2.908 -1.479 1.662 1.00 0.00 H new ATOM 0 HA SER A 174 -5.449 -0.279 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.763 -2.246 3.549 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.022 -2.752 2.044 1.00 0.00 H new ATOM 0 HG SER A 174 -3.919 -3.618 3.901 1.00 0.00 H new ATOM 52 N THR A 175 -3.712 0.942 4.181 1.00 0.00 N ATOM 53 CA THR A 175 -3.672 1.913 5.311 1.00 0.00 C ATOM 54 C THR A 175 -3.334 3.391 4.872 1.00 0.00 C ATOM 55 O THR A 175 -3.618 4.319 5.631 1.00 0.00 O ATOM 56 CB THR A 175 -2.726 1.393 6.435 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.369 1.415 6.013 1.00 0.00 O ATOM 58 CG2 THR A 175 -3.038 -0.034 6.928 1.00 0.00 C ATOM 0 H THR A 175 -2.818 0.862 3.697 1.00 0.00 H new ATOM 0 HA THR A 175 -4.684 1.975 5.712 1.00 0.00 H new ATOM 0 HB THR A 175 -2.899 2.078 7.265 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.796 1.086 6.737 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.330 -0.312 7.709 1.00 0.00 H new ATOM 0 HG22 THR A 175 -4.051 -0.067 7.328 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.953 -0.733 6.096 1.00 0.00 H new ATOM 66 N CYS A 176 -2.736 3.636 3.678 1.00 0.00 N ATOM 67 CA CYS A 176 -2.504 5.000 3.126 1.00 0.00 C ATOM 68 C CYS A 176 -3.818 5.781 2.762 1.00 0.00 C ATOM 69 O CYS A 176 -3.865 7.006 2.881 1.00 0.00 O ATOM 70 CB CYS A 176 -1.532 4.748 1.949 1.00 0.00 C ATOM 71 SG CYS A 176 0.049 4.172 2.589 1.00 0.00 S ATOM 0 H CYS A 176 -2.399 2.892 3.067 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.076 5.685 3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.952 4.008 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.392 5.665 1.376 1.00 0.00 H new ATOM 76 N GLU A 177 -4.863 5.064 2.305 1.00 0.00 N ATOM 77 CA GLU A 177 -6.246 5.569 2.098 1.00 0.00 C ATOM 78 C GLU A 177 -6.468 6.858 1.256 1.00 0.00 C ATOM 79 O GLU A 177 -7.227 7.766 1.603 1.00 0.00 O ATOM 80 CB GLU A 177 -7.004 5.522 3.473 1.00 0.00 C ATOM 81 CG GLU A 177 -8.012 4.354 3.637 1.00 0.00 C ATOM 82 CD GLU A 177 -7.395 2.958 3.615 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.050 2.384 2.586 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.263 2.427 4.858 1.00 0.00 O ATOM 0 H GLU A 177 -4.770 4.079 2.059 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.704 4.880 1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.267 5.458 4.273 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.539 6.462 3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.545 4.484 4.579 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.753 4.419 2.840 1.00 0.00 H new ATOM 92 N GLY A 178 -5.826 6.870 0.085 1.00 0.00 N ATOM 93 CA GLY A 178 -5.877 8.034 -0.821 1.00 0.00 C ATOM 94 C GLY A 178 -4.737 9.072 -0.722 1.00 0.00 C ATOM 95 O GLY A 178 -4.767 10.065 -1.450 1.00 0.00 O ATOM 0 H GLY A 178 -5.265 6.092 -0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.903 7.661 -1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.819 8.553 -0.647 1.00 0.00 H new ATOM 99 N ASN A 179 -3.722 8.848 0.134 1.00 0.00 N ATOM 100 CA ASN A 179 -2.537 9.715 0.211 1.00 0.00 C ATOM 101 C ASN A 179 -1.554 9.158 -0.803 1.00 0.00 C ATOM 102 O ASN A 179 -0.912 8.120 -0.605 1.00 0.00 O ATOM 103 CB ASN A 179 -1.904 9.622 1.613 1.00 0.00 C ATOM 104 CG ASN A 179 -0.985 10.788 1.943 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.174 10.830 1.550 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.479 11.775 2.637 1.00 0.00 N ATOM 0 H ASN A 179 -3.703 8.065 0.787 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.795 10.756 0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.698 9.573 2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.339 8.693 1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.900 12.586 2.854 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.445 11.736 2.963 1.00 0.00 H new ATOM 113 N LEU A 180 -1.431 9.874 -1.896 1.00 0.00 N ATOM 114 CA LEU A 180 -0.640 9.374 -3.013 1.00 0.00 C ATOM 115 C LEU A 180 0.893 9.154 -2.810 1.00 0.00 C ATOM 116 O LEU A 180 1.497 8.320 -3.476 1.00 0.00 O ATOM 117 CB LEU A 180 -1.045 10.296 -4.172 1.00 0.00 C ATOM 118 CG LEU A 180 -2.245 9.873 -5.028 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.687 11.012 -5.960 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.998 8.597 -5.852 1.00 0.00 C ATOM 0 H LEU A 180 -1.857 10.789 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.869 8.324 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.258 11.282 -3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.184 10.406 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.041 9.645 -4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.539 10.685 -6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.972 11.880 -5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.864 11.281 -6.622 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.890 8.360 -6.432 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.158 8.757 -6.528 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.771 7.769 -5.181 1.00 0.00 H new ATOM 132 N ALA A 181 1.474 9.876 -1.854 1.00 0.00 N ATOM 133 CA ALA A 181 2.834 9.617 -1.337 1.00 0.00 C ATOM 134 C ALA A 181 2.916 8.287 -0.503 1.00 0.00 C ATOM 135 O ALA A 181 3.733 7.430 -0.826 1.00 0.00 O ATOM 136 CB ALA A 181 3.253 10.864 -0.551 1.00 0.00 C ATOM 0 H ALA A 181 1.016 10.669 -1.405 1.00 0.00 H new ATOM 0 HA ALA A 181 3.535 9.449 -2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.255 10.720 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.249 11.730 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.553 11.030 0.268 1.00 0.00 H new ATOM 142 N CYS A 182 2.047 8.085 0.515 1.00 0.00 N ATOM 143 CA CYS A 182 1.912 6.789 1.258 1.00 0.00 C ATOM 144 C CYS A 182 1.673 5.537 0.361 1.00 0.00 C ATOM 145 O CYS A 182 2.354 4.513 0.458 1.00 0.00 O ATOM 146 CB CYS A 182 0.873 7.061 2.339 1.00 0.00 C ATOM 147 SG CYS A 182 0.813 5.734 3.554 1.00 0.00 S ATOM 0 H CYS A 182 1.415 8.811 0.852 1.00 0.00 H new ATOM 0 HA CYS A 182 2.854 6.487 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.105 8.002 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.108 7.178 1.879 1.00 0.00 H new ATOM 152 N LEU A 183 0.708 5.690 -0.533 1.00 0.00 N ATOM 153 CA LEU A 183 0.403 4.751 -1.620 1.00 0.00 C ATOM 154 C LEU A 183 1.540 4.494 -2.678 1.00 0.00 C ATOM 155 O LEU A 183 1.614 3.402 -3.238 1.00 0.00 O ATOM 156 CB LEU A 183 -0.812 5.441 -2.271 1.00 0.00 C ATOM 157 CG LEU A 183 -2.187 5.415 -1.604 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.189 6.171 -2.490 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.722 3.983 -1.413 1.00 0.00 C ATOM 0 H LEU A 183 0.088 6.500 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 183 0.248 3.744 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.546 6.489 -2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.931 5.006 -3.264 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.077 5.879 -0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.173 6.157 -2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.860 7.203 -2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.246 5.690 -3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.701 4.021 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.811 3.495 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.033 3.418 -0.785 1.00 0.00 H new ATOM 171 N SER A 184 2.382 5.497 -2.977 1.00 0.00 N ATOM 172 CA SER A 184 3.589 5.321 -3.849 1.00 0.00 C ATOM 173 C SER A 184 4.771 4.524 -3.190 1.00 0.00 C ATOM 174 O SER A 184 5.537 3.876 -3.908 1.00 0.00 O ATOM 175 CB SER A 184 4.066 6.695 -4.366 1.00 0.00 C ATOM 176 OG SER A 184 5.144 6.548 -5.296 1.00 0.00 O ATOM 0 H SER A 184 2.260 6.449 -2.632 1.00 0.00 H new ATOM 0 HA SER A 184 3.268 4.696 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.236 7.215 -4.845 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.387 7.312 -3.527 1.00 0.00 H new ATOM 0 HG SER A 184 5.428 7.432 -5.610 1.00 0.00 H new ATOM 182 N LEU A 185 4.962 4.617 -1.863 1.00 0.00 N ATOM 183 CA LEU A 185 5.934 3.758 -1.112 1.00 0.00 C ATOM 184 C LEU A 185 5.521 2.266 -0.921 1.00 0.00 C ATOM 185 O LEU A 185 6.376 1.385 -0.780 1.00 0.00 O ATOM 186 CB LEU A 185 6.221 4.390 0.286 1.00 0.00 C ATOM 187 CG LEU A 185 6.539 5.900 0.407 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.690 6.301 1.882 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.799 6.305 -0.374 1.00 0.00 C ATOM 0 H LEU A 185 4.459 5.279 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 185 6.823 3.732 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.353 4.191 0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.061 3.847 0.720 1.00 0.00 H new ATOM 0 HG LEU A 185 5.697 6.433 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.913 7.366 1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.761 6.091 2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.502 5.731 2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.974 7.374 -0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.657 5.752 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.661 6.077 -1.431 1.00 0.00 H new