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= -4.52! 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=-1.3!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.569 -0.121 1.321 1.00 0.00 N ATOM 32 CA CYS A 173 -1.576 0.688 0.577 1.00 0.00 C ATOM 33 C CYS A 173 -3.023 0.684 1.182 1.00 0.00 C ATOM 34 O CYS A 173 -3.683 1.729 1.176 1.00 0.00 O ATOM 35 CB CYS A 173 -1.469 0.301 -0.897 1.00 0.00 C ATOM 36 SG CYS A 173 -0.557 1.536 -1.809 1.00 0.00 S ATOM 0 HA CYS A 173 -1.341 1.747 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.974 -0.666 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.466 0.190 -1.322 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.478 1.183 -3.058 1.00 0.00 H new ATOM 41 N SER A 174 -3.482 -0.445 1.762 1.00 0.00 N ATOM 42 CA SER A 174 -4.718 -0.482 2.606 1.00 0.00 C ATOM 43 C SER A 174 -4.796 0.495 3.830 1.00 0.00 C ATOM 44 O SER A 174 -5.880 0.752 4.354 1.00 0.00 O ATOM 45 CB SER A 174 -4.929 -1.935 3.085 1.00 0.00 C ATOM 46 OG SER A 174 -3.883 -2.389 3.952 1.00 0.00 O ATOM 0 H SER A 174 -3.021 -1.350 1.667 1.00 0.00 H new ATOM 0 HA SER A 174 -5.511 -0.119 1.952 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.884 -2.006 3.606 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.989 -2.594 2.219 1.00 0.00 H new ATOM 0 HG SER A 174 -4.064 -3.312 4.228 1.00 0.00 H new ATOM 52 N THR A 175 -3.643 1.000 4.279 1.00 0.00 N ATOM 53 CA THR A 175 -3.520 1.992 5.384 1.00 0.00 C ATOM 54 C THR A 175 -3.178 3.455 4.908 1.00 0.00 C ATOM 55 O THR A 175 -3.402 4.402 5.663 1.00 0.00 O ATOM 56 CB THR A 175 -2.532 1.446 6.458 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.187 1.439 5.985 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.862 0.021 6.948 1.00 0.00 C ATOM 0 H THR A 175 -2.741 0.733 3.884 1.00 0.00 H new ATOM 0 HA THR A 175 -4.505 2.105 5.838 1.00 0.00 H new ATOM 0 HB THR A 175 -2.645 2.134 7.295 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.596 1.092 6.685 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.129 -0.286 7.693 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.857 0.010 7.392 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.834 -0.669 6.105 1.00 0.00 H new ATOM 66 N CYS A 176 -2.639 3.660 3.682 1.00 0.00 N ATOM 67 CA CYS A 176 -2.445 4.999 3.069 1.00 0.00 C ATOM 68 C CYS A 176 -3.804 5.692 2.697 1.00 0.00 C ATOM 69 O CYS A 176 -3.973 6.891 2.919 1.00 0.00 O ATOM 70 CB CYS A 176 -1.492 4.713 1.887 1.00 0.00 C ATOM 71 SG CYS A 176 0.084 4.107 2.523 1.00 0.00 S ATOM 0 H CYS A 176 -2.324 2.895 3.085 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.011 5.737 3.743 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.935 3.975 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.337 5.620 1.303 1.00 0.00 H new ATOM 76 N GLU A 177 -4.750 4.924 2.117 1.00 0.00 N ATOM 77 CA GLU A 177 -6.173 5.311 1.898 1.00 0.00 C ATOM 78 C GLU A 177 -6.468 6.645 1.154 1.00 0.00 C ATOM 79 O GLU A 177 -7.298 7.467 1.554 1.00 0.00 O ATOM 80 CB GLU A 177 -6.961 5.147 3.236 1.00 0.00 C ATOM 81 CG GLU A 177 -7.044 3.704 3.801 1.00 0.00 C ATOM 82 CD GLU A 177 -7.746 3.596 5.149 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.960 3.485 5.282 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.875 3.633 6.193 1.00 0.00 O ATOM 0 H GLU A 177 -4.545 3.985 1.775 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.543 4.610 1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.498 5.785 3.989 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.975 5.516 3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.567 3.074 3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.034 3.306 3.898 1.00 0.00 H new ATOM 92 N GLY A 178 -5.801 6.799 0.009 1.00 0.00 N ATOM 93 CA GLY A 178 -5.897 8.032 -0.798 1.00 0.00 C ATOM 94 C GLY A 178 -4.753 9.062 -0.674 1.00 0.00 C ATOM 95 O GLY A 178 -4.785 10.075 -1.374 1.00 0.00 O ATOM 0 H GLY A 178 -5.186 6.088 -0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.975 7.742 -1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.829 8.533 -0.536 1.00 0.00 H new ATOM 99 N ASN A 179 -3.733 8.816 0.171 1.00 0.00 N ATOM 100 CA ASN A 179 -2.542 9.677 0.257 1.00 0.00 C ATOM 101 C ASN A 179 -1.570 9.135 -0.774 1.00 0.00 C ATOM 102 O ASN A 179 -0.943 8.083 -0.604 1.00 0.00 O ATOM 103 CB ASN A 179 -1.889 9.557 1.649 1.00 0.00 C ATOM 104 CG ASN A 179 -0.987 10.731 1.992 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.162 10.806 1.575 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.485 11.690 2.719 1.00 0.00 N ATOM 0 H ASN A 179 -3.713 8.020 0.808 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.803 10.722 0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.671 9.476 2.404 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.308 8.636 1.692 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.918 12.507 2.943 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.442 11.624 3.064 1.00 0.00 H new ATOM 113 N LEU A 180 -1.432 9.877 -1.849 1.00 0.00 N ATOM 114 CA LEU A 180 -0.638 9.396 -2.971 1.00 0.00 C ATOM 115 C LEU A 180 0.890 9.162 -2.753 1.00 0.00 C ATOM 116 O LEU A 180 1.479 8.299 -3.395 1.00 0.00 O ATOM 117 CB LEU A 180 -1.027 10.343 -4.117 1.00 0.00 C ATOM 118 CG LEU A 180 -2.215 9.934 -4.995 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.635 11.076 -5.932 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.961 8.660 -5.823 1.00 0.00 C ATOM 0 H LEU A 180 -1.848 10.800 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.874 8.354 -3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.246 11.320 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.157 10.466 -4.762 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.023 9.712 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.480 10.755 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.924 11.945 -5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.800 11.341 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.844 8.432 -6.419 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.109 8.819 -6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.750 7.827 -5.153 1.00 0.00 H new ATOM 132 N ALA A 181 1.480 9.890 -1.807 1.00 0.00 N ATOM 133 CA ALA A 181 2.843 9.623 -1.295 1.00 0.00 C ATOM 134 C ALA A 181 2.959 8.288 -0.472 1.00 0.00 C ATOM 135 O ALA A 181 3.869 7.502 -0.726 1.00 0.00 O ATOM 136 CB ALA A 181 3.255 10.855 -0.484 1.00 0.00 C ATOM 0 H ALA A 181 1.030 10.691 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 181 3.525 9.463 -2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.258 10.708 -0.083 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.247 11.734 -1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.553 11.001 0.337 1.00 0.00 H new ATOM 142 N CYS A 182 2.035 8.031 0.480 1.00 0.00 N ATOM 143 CA CYS A 182 1.919 6.728 1.208 1.00 0.00 C ATOM 144 C CYS A 182 1.626 5.498 0.300 1.00 0.00 C ATOM 145 O CYS A 182 2.241 4.435 0.397 1.00 0.00 O ATOM 146 CB CYS A 182 0.916 6.991 2.326 1.00 0.00 C ATOM 147 SG CYS A 182 0.873 5.642 3.514 1.00 0.00 S ATOM 0 H CYS A 182 1.341 8.719 0.773 1.00 0.00 H new ATOM 0 HA CYS A 182 2.875 6.414 1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.176 7.918 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.077 7.131 1.898 1.00 0.00 H new ATOM 152 N LEU A 183 0.669 5.682 -0.593 1.00 0.00 N ATOM 153 CA LEU A 183 0.350 4.743 -1.676 1.00 0.00 C ATOM 154 C LEU A 183 1.508 4.474 -2.711 1.00 0.00 C ATOM 155 O LEU A 183 1.633 3.361 -3.218 1.00 0.00 O ATOM 156 CB LEU A 183 -0.859 5.446 -2.325 1.00 0.00 C ATOM 157 CG LEU A 183 -2.241 5.425 -1.667 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.221 6.222 -2.545 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.801 4.001 -1.509 1.00 0.00 C ATOM 0 H LEU A 183 0.071 6.508 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 183 0.167 3.734 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.585 6.493 -2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.976 5.021 -3.322 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.132 5.861 -0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.210 6.214 -2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.872 7.251 -2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.276 5.767 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.782 4.046 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.891 3.535 -2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.127 3.412 -0.888 1.00 0.00 H new ATOM 171 N SER A 184 2.325 5.490 -3.035 1.00 0.00 N ATOM 172 CA SER A 184 3.568 5.323 -3.853 1.00 0.00 C ATOM 173 C SER A 184 4.711 4.491 -3.169 1.00 0.00 C ATOM 174 O SER A 184 5.452 3.793 -3.864 1.00 0.00 O ATOM 175 CB SER A 184 4.112 6.721 -4.220 1.00 0.00 C ATOM 176 OG SER A 184 5.196 6.625 -5.148 1.00 0.00 O ATOM 0 H SER A 184 2.155 6.453 -2.745 1.00 0.00 H new ATOM 0 HA SER A 184 3.273 4.748 -4.731 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.313 7.324 -4.651 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.446 7.233 -3.318 1.00 0.00 H new ATOM 0 HG SER A 184 5.521 7.524 -5.365 1.00 0.00 H new ATOM 182 N LEU A 185 4.905 4.631 -1.845 1.00 0.00 N ATOM 183 CA LEU A 185 5.864 3.791 -1.059 1.00 0.00 C ATOM 184 C LEU A 185 5.448 2.317 -0.771 1.00 0.00 C ATOM 185 O LEU A 185 6.314 1.489 -0.477 1.00 0.00 O ATOM 186 CB LEU A 185 6.373 4.603 0.171 1.00 0.00 C ATOM 187 CG LEU A 185 5.347 5.211 1.147 1.00 0.00 C ATOM 188 CD1 LEU A 185 4.784 4.211 2.165 1.00 0.00 C ATOM 189 CD2 LEU A 185 5.930 6.414 1.907 1.00 0.00 C ATOM 0 H LEU A 185 4.411 5.322 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 185 6.712 3.593 -1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 185 7.027 3.949 0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.990 5.418 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 185 4.523 5.532 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 185 4.070 4.717 2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 185 4.284 3.398 1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 185 5.598 3.806 2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 185 5.177 6.815 2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 185 6.801 6.095 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 185 6.226 7.185 1.196 1.00 0.00 H new