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= -0.333 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 -0.523 -0.453 1.430 1.00 0.00 N ATOM 32 CA CYS A 173 -1.497 0.450 0.741 1.00 0.00 C ATOM 33 C CYS A 173 -2.923 0.571 1.390 1.00 0.00 C ATOM 34 O CYS A 173 -3.514 1.655 1.346 1.00 0.00 O ATOM 35 CB CYS A 173 -1.470 0.035 -0.736 1.00 0.00 C ATOM 36 SG CYS A 173 -0.487 1.085 -1.806 1.00 0.00 S ATOM 0 HA CYS A 173 -1.186 1.488 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.089 -0.984 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.493 0.018 -1.111 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.540 0.634 -3.024 1.00 0.00 H new ATOM 41 N SER A 174 -3.431 -0.494 2.042 1.00 0.00 N ATOM 42 CA SER A 174 -4.656 -0.427 2.904 1.00 0.00 C ATOM 43 C SER A 174 -4.686 0.598 4.088 1.00 0.00 C ATOM 44 O SER A 174 -5.740 0.852 4.672 1.00 0.00 O ATOM 45 CB SER A 174 -4.927 -1.848 3.445 1.00 0.00 C ATOM 46 OG SER A 174 -3.895 -2.308 4.326 1.00 0.00 O ATOM 0 H SER A 174 -3.016 -1.425 1.995 1.00 0.00 H new ATOM 0 HA SER A 174 -5.431 -0.040 2.242 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.881 -1.856 3.973 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.020 -2.540 2.608 1.00 0.00 H new ATOM 0 HG SER A 174 -4.113 -3.210 4.643 1.00 0.00 H new ATOM 52 N THR A 175 -3.524 1.146 4.446 1.00 0.00 N ATOM 53 CA THR A 175 -3.366 2.185 5.504 1.00 0.00 C ATOM 54 C THR A 175 -3.123 3.638 4.949 1.00 0.00 C ATOM 55 O THR A 175 -3.361 4.610 5.667 1.00 0.00 O ATOM 56 CB THR A 175 -2.271 1.720 6.511 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.968 1.766 5.931 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.493 0.295 7.060 1.00 0.00 C ATOM 0 H THR A 175 -2.640 0.885 4.009 1.00 0.00 H new ATOM 0 HA THR A 175 -4.316 2.276 6.030 1.00 0.00 H new ATOM 0 HB THR A 175 -2.350 2.424 7.339 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.306 1.470 6.590 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.691 0.043 7.754 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.450 0.250 7.580 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.495 -0.417 6.234 1.00 0.00 H new ATOM 66 N CYS A 176 -2.655 3.799 3.691 1.00 0.00 N ATOM 67 CA CYS A 176 -2.511 5.107 3.013 1.00 0.00 C ATOM 68 C CYS A 176 -3.886 5.721 2.576 1.00 0.00 C ATOM 69 O CYS A 176 -4.113 6.918 2.758 1.00 0.00 O ATOM 70 CB CYS A 176 -1.515 4.780 1.878 1.00 0.00 C ATOM 71 SG CYS A 176 0.047 4.232 2.595 1.00 0.00 S ATOM 0 H CYS A 176 -2.363 3.013 3.110 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.135 5.910 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.924 4.003 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.354 5.660 1.255 1.00 0.00 H new ATOM 76 N GLU A 177 -4.779 4.901 1.987 1.00 0.00 N ATOM 77 CA GLU A 177 -6.200 5.236 1.679 1.00 0.00 C ATOM 78 C GLU A 177 -6.507 6.554 0.908 1.00 0.00 C ATOM 79 O GLU A 177 -7.400 7.337 1.244 1.00 0.00 O ATOM 80 CB GLU A 177 -7.068 5.046 2.966 1.00 0.00 C ATOM 81 CG GLU A 177 -7.125 3.624 3.588 1.00 0.00 C ATOM 82 CD GLU A 177 -7.765 2.549 2.712 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.160 1.912 1.855 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.088 2.380 2.979 1.00 0.00 O ATOM 0 H GLU A 177 -4.531 3.954 1.700 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.488 4.517 0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.696 5.732 3.727 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.088 5.352 2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.110 3.312 3.832 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.676 3.679 4.527 1.00 0.00 H new ATOM 92 N GLY A 178 -5.773 6.731 -0.190 1.00 0.00 N ATOM 93 CA GLY A 178 -5.864 7.949 -1.017 1.00 0.00 C ATOM 94 C GLY A 178 -4.756 9.013 -0.860 1.00 0.00 C ATOM 95 O GLY A 178 -4.791 10.021 -1.567 1.00 0.00 O ATOM 0 H GLY A 178 -5.102 6.045 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.887 7.642 -2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.820 8.427 -0.804 1.00 0.00 H new ATOM 99 N ASN A 179 -3.761 8.801 0.023 1.00 0.00 N ATOM 100 CA ASN A 179 -2.592 9.690 0.139 1.00 0.00 C ATOM 101 C ASN A 179 -1.575 9.141 -0.845 1.00 0.00 C ATOM 102 O ASN A 179 -0.944 8.099 -0.637 1.00 0.00 O ATOM 103 CB ASN A 179 -1.997 9.606 1.557 1.00 0.00 C ATOM 104 CG ASN A 179 -1.099 10.783 1.901 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.071 10.832 1.542 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.629 11.776 2.556 1.00 0.00 N ATOM 0 H ASN A 179 -3.746 8.014 0.671 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.860 10.728 -0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.809 9.553 2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.426 8.682 1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.069 12.601 2.773 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.604 11.729 2.852 1.00 0.00 H new ATOM 113 N LEU A 180 -1.405 9.871 -1.922 1.00 0.00 N ATOM 114 CA LEU A 180 -0.598 9.370 -3.024 1.00 0.00 C ATOM 115 C LEU A 180 0.932 9.146 -2.804 1.00 0.00 C ATOM 116 O LEU A 180 1.543 8.326 -3.482 1.00 0.00 O ATOM 117 CB LEU A 180 -0.981 10.290 -4.188 1.00 0.00 C ATOM 118 CG LEU A 180 -2.188 9.895 -5.048 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.560 11.022 -6.024 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.991 8.583 -5.831 1.00 0.00 C ATOM 0 H LEU A 180 -1.804 10.799 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.827 8.320 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.171 11.283 -3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.116 10.376 -4.845 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.002 9.726 -4.343 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.419 10.717 -6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.811 11.922 -5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.715 11.228 -6.681 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.886 8.370 -6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.136 8.683 -6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.811 7.766 -5.132 1.00 0.00 H new ATOM 132 N ALA A 181 1.504 9.855 -1.834 1.00 0.00 N ATOM 133 CA ALA A 181 2.863 9.587 -1.314 1.00 0.00 C ATOM 134 C ALA A 181 2.939 8.294 -0.434 1.00 0.00 C ATOM 135 O ALA A 181 3.802 7.455 -0.678 1.00 0.00 O ATOM 136 CB ALA A 181 3.325 10.816 -0.540 1.00 0.00 C ATOM 0 H ALA A 181 1.042 10.641 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 181 3.528 9.397 -2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.326 10.643 -0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.341 11.680 -1.205 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.638 11.006 0.285 1.00 0.00 H new ATOM 142 N CYS A 182 2.034 8.116 0.556 1.00 0.00 N ATOM 143 CA CYS A 182 1.881 6.834 1.314 1.00 0.00 C ATOM 144 C CYS A 182 1.661 5.584 0.406 1.00 0.00 C ATOM 145 O CYS A 182 2.308 4.542 0.536 1.00 0.00 O ATOM 146 CB CYS A 182 0.810 7.120 2.359 1.00 0.00 C ATOM 147 SG CYS A 182 0.734 5.811 3.587 1.00 0.00 S ATOM 0 H CYS A 182 1.389 8.847 0.857 1.00 0.00 H new ATOM 0 HA CYS A 182 2.802 6.532 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.021 8.070 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.160 7.222 1.871 1.00 0.00 H new ATOM 152 N LEU A 183 0.754 5.760 -0.547 1.00 0.00 N ATOM 153 CA LEU A 183 0.501 4.832 -1.651 1.00 0.00 C ATOM 154 C LEU A 183 1.681 4.569 -2.643 1.00 0.00 C ATOM 155 O LEU A 183 1.821 3.453 -3.142 1.00 0.00 O ATOM 156 CB LEU A 183 -0.723 5.457 -2.326 1.00 0.00 C ATOM 157 CG LEU A 183 -2.099 5.336 -1.674 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.127 6.017 -2.587 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.521 3.865 -1.473 1.00 0.00 C ATOM 0 H LEU A 183 0.151 6.582 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 183 0.353 3.818 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.516 6.520 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.798 5.026 -3.324 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.052 5.809 -0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.118 5.942 -2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.864 7.067 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.131 5.526 -3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.505 3.829 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.559 3.362 -2.439 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.797 3.363 -0.831 1.00 0.00 H new ATOM 171 N SER A 184 2.505 5.589 -2.919 1.00 0.00 N ATOM 172 CA SER A 184 3.788 5.414 -3.670 1.00 0.00 C ATOM 173 C SER A 184 4.901 4.613 -2.895 1.00 0.00 C ATOM 174 O SER A 184 5.829 4.109 -3.532 1.00 0.00 O ATOM 175 CB SER A 184 4.306 6.792 -4.132 1.00 0.00 C ATOM 176 OG SER A 184 5.458 6.648 -4.967 1.00 0.00 O ATOM 0 H SER A 184 2.319 6.552 -2.639 1.00 0.00 H new ATOM 0 HA SER A 184 3.558 4.790 -4.534 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.521 7.317 -4.676 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.555 7.402 -3.263 1.00 0.00 H new ATOM 0 HG SER A 184 5.769 7.533 -5.250 1.00 0.00 H new ATOM 182 N LEU A 185 4.847 4.540 -1.550 1.00 0.00 N ATOM 183 CA LEU A 185 5.719 3.631 -0.744 1.00 0.00 C ATOM 184 C LEU A 185 5.255 2.151 -0.823 1.00 0.00 C ATOM 185 O LEU A 185 6.080 1.244 -0.976 1.00 0.00 O ATOM 186 CB LEU A 185 5.820 4.126 0.730 1.00 0.00 C ATOM 187 CG LEU A 185 6.215 5.599 0.983 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.092 5.944 2.476 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.638 5.922 0.498 1.00 0.00 C ATOM 0 H LEU A 185 4.207 5.100 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 185 6.718 3.665 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.854 3.954 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.545 3.494 1.244 1.00 0.00 H new ATOM 0 HG LEU A 185 5.521 6.209 0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.374 6.985 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.062 5.794 2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.752 5.298 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.863 6.969 0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.354 5.289 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.708 5.737 -0.574 1.00 0.00 H new