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= -3.77! 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 104:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.506 -0.193 1.299 1.00 0.00 N ATOM 32 CA CYS A 173 -1.537 0.597 0.567 1.00 0.00 C ATOM 33 C CYS A 173 -2.991 0.567 1.155 1.00 0.00 C ATOM 34 O CYS A 173 -3.654 1.608 1.154 1.00 0.00 O ATOM 35 CB CYS A 173 -1.402 0.252 -0.915 1.00 0.00 C ATOM 36 SG CYS A 173 -0.545 1.538 -1.813 1.00 0.00 S ATOM 0 HA CYS A 173 -1.336 1.659 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.863 -0.689 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.392 0.104 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.451 1.203 -3.066 1.00 0.00 H new ATOM 41 N SER A 174 -3.452 -0.566 1.724 1.00 0.00 N ATOM 42 CA SER A 174 -4.707 -0.613 2.540 1.00 0.00 C ATOM 43 C SER A 174 -4.792 0.284 3.826 1.00 0.00 C ATOM 44 O SER A 174 -5.831 0.326 4.491 1.00 0.00 O ATOM 45 CB SER A 174 -4.970 -2.084 2.929 1.00 0.00 C ATOM 46 OG SER A 174 -3.937 -2.639 3.752 1.00 0.00 O ATOM 0 H SER A 174 -2.981 -1.467 1.640 1.00 0.00 H new ATOM 0 HA SER A 174 -5.466 -0.180 1.889 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.922 -2.150 3.456 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.066 -2.682 2.023 1.00 0.00 H new ATOM 0 HG SER A 174 -4.156 -3.569 3.969 1.00 0.00 H new ATOM 52 N THR A 175 -3.701 0.967 4.182 1.00 0.00 N ATOM 53 CA THR A 175 -3.625 1.926 5.319 1.00 0.00 C ATOM 54 C THR A 175 -3.300 3.407 4.883 1.00 0.00 C ATOM 55 O THR A 175 -3.582 4.330 5.649 1.00 0.00 O ATOM 56 CB THR A 175 -2.641 1.396 6.404 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.294 1.446 5.946 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.919 -0.044 6.873 1.00 0.00 C ATOM 0 H THR A 175 -2.816 0.875 3.683 1.00 0.00 H new ATOM 0 HA THR A 175 -4.623 1.984 5.754 1.00 0.00 H new ATOM 0 HB THR A 175 -2.800 2.062 7.252 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.697 1.109 6.647 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.186 -0.329 7.628 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.920 -0.101 7.300 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.848 -0.723 6.024 1.00 0.00 H new ATOM 66 N CYS A 176 -2.714 3.656 3.685 1.00 0.00 N ATOM 67 CA CYS A 176 -2.494 5.020 3.133 1.00 0.00 C ATOM 68 C CYS A 176 -3.816 5.789 2.771 1.00 0.00 C ATOM 69 O CYS A 176 -3.877 7.012 2.905 1.00 0.00 O ATOM 70 CB CYS A 176 -1.523 4.769 1.955 1.00 0.00 C ATOM 71 SG CYS A 176 0.062 4.201 2.596 1.00 0.00 S ATOM 0 H CYS A 176 -2.379 2.914 3.071 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.070 5.712 3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.941 4.025 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.388 5.685 1.379 1.00 0.00 H new ATOM 76 N GLU A 177 -4.853 5.066 2.302 1.00 0.00 N ATOM 77 CA GLU A 177 -6.239 5.563 2.091 1.00 0.00 C ATOM 78 C GLU A 177 -6.464 6.849 1.244 1.00 0.00 C ATOM 79 O GLU A 177 -7.220 7.760 1.591 1.00 0.00 O ATOM 80 CB GLU A 177 -7.001 5.522 3.464 1.00 0.00 C ATOM 81 CG GLU A 177 -8.029 4.371 3.620 1.00 0.00 C ATOM 82 CD GLU A 177 -7.435 2.966 3.615 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.144 2.353 2.592 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.257 2.473 4.870 1.00 0.00 O ATOM 0 H GLU A 177 -4.751 4.083 2.049 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.691 4.866 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.267 5.442 4.266 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.520 6.471 3.601 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.573 4.515 4.553 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.757 4.443 2.812 1.00 0.00 H new ATOM 92 N GLY A 178 -5.828 6.859 0.069 1.00 0.00 N ATOM 93 CA GLY A 178 -5.886 8.023 -0.839 1.00 0.00 C ATOM 94 C GLY A 178 -4.748 9.062 -0.749 1.00 0.00 C ATOM 95 O GLY A 178 -4.774 10.046 -1.488 1.00 0.00 O ATOM 0 H GLY A 178 -5.268 6.081 -0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.918 7.649 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.828 8.541 -0.660 1.00 0.00 H new ATOM 99 N ASN A 179 -3.735 8.847 0.111 1.00 0.00 N ATOM 100 CA ASN A 179 -2.552 9.717 0.189 1.00 0.00 C ATOM 101 C ASN A 179 -1.561 9.164 -0.820 1.00 0.00 C ATOM 102 O ASN A 179 -0.907 8.134 -0.614 1.00 0.00 O ATOM 103 CB ASN A 179 -1.924 9.633 1.593 1.00 0.00 C ATOM 104 CG ASN A 179 -1.017 10.810 1.913 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.138 10.864 1.511 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.520 11.797 2.600 1.00 0.00 N ATOM 0 H ASN A 179 -3.716 8.067 0.768 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.815 10.756 -0.010 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.719 9.582 2.337 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.352 8.709 1.674 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.951 12.618 2.804 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.483 11.748 2.933 1.00 0.00 H new ATOM 113 N LEU A 180 -1.440 9.874 -1.918 1.00 0.00 N ATOM 114 CA LEU A 180 -0.642 9.373 -3.030 1.00 0.00 C ATOM 115 C LEU A 180 0.892 9.168 -2.824 1.00 0.00 C ATOM 116 O LEU A 180 1.502 8.338 -3.492 1.00 0.00 O ATOM 117 CB LEU A 180 -1.060 10.273 -4.202 1.00 0.00 C ATOM 118 CG LEU A 180 -2.231 9.778 -5.058 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.762 10.887 -5.977 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.890 8.531 -5.895 1.00 0.00 C ATOM 0 H LEU A 180 -1.873 10.785 -2.071 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.857 8.319 -3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.319 11.254 -3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.196 10.411 -4.852 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.008 9.492 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.592 10.502 -6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.106 11.726 -5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.965 11.221 -6.642 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.762 8.234 -6.477 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.065 8.760 -6.569 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.601 7.716 -5.232 1.00 0.00 H new ATOM 132 N ALA A 181 1.462 9.893 -1.866 1.00 0.00 N ATOM 133 CA ALA A 181 2.822 9.649 -1.340 1.00 0.00 C ATOM 134 C ALA A 181 2.912 8.318 -0.507 1.00 0.00 C ATOM 135 O ALA A 181 3.738 7.467 -0.827 1.00 0.00 O ATOM 136 CB ALA A 181 3.209 10.896 -0.539 1.00 0.00 C ATOM 0 H ALA A 181 0.993 10.681 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 181 3.533 9.494 -2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.210 10.767 -0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.195 11.768 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.498 11.042 0.274 1.00 0.00 H new ATOM 142 N CYS A 182 2.040 8.111 0.507 1.00 0.00 N ATOM 143 CA CYS A 182 1.912 6.817 1.252 1.00 0.00 C ATOM 144 C CYS A 182 1.677 5.564 0.356 1.00 0.00 C ATOM 145 O CYS A 182 2.370 4.547 0.446 1.00 0.00 O ATOM 146 CB CYS A 182 0.875 7.090 2.336 1.00 0.00 C ATOM 147 SG CYS A 182 0.822 5.768 3.555 1.00 0.00 S ATOM 0 H CYS A 182 1.400 8.832 0.839 1.00 0.00 H new ATOM 0 HA CYS A 182 2.855 6.516 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.106 8.033 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.108 7.203 1.879 1.00 0.00 H new ATOM 152 N LEU A 183 0.703 5.708 -0.532 1.00 0.00 N ATOM 153 CA LEU A 183 0.401 4.766 -1.617 1.00 0.00 C ATOM 154 C LEU A 183 1.534 4.514 -2.681 1.00 0.00 C ATOM 155 O LEU A 183 1.593 3.433 -3.265 1.00 0.00 O ATOM 156 CB LEU A 183 -0.816 5.449 -2.272 1.00 0.00 C ATOM 157 CG LEU A 183 -2.191 5.436 -1.603 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.185 6.198 -2.493 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.741 4.013 -1.402 1.00 0.00 C ATOM 0 H LEU A 183 0.075 6.511 -0.522 1.00 0.00 H new ATOM 0 HA LEU A 183 0.253 3.760 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.548 6.494 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.939 5.002 -3.258 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.075 5.900 -0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.169 6.195 -2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.846 7.226 -2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.245 5.714 -3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.719 4.065 -0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.836 3.520 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.058 3.445 -0.771 1.00 0.00 H new ATOM 171 N SER A 184 2.384 5.516 -2.964 1.00 0.00 N ATOM 172 CA SER A 184 3.599 5.343 -3.830 1.00 0.00 C ATOM 173 C SER A 184 4.751 4.509 -3.164 1.00 0.00 C ATOM 174 O SER A 184 5.451 3.770 -3.859 1.00 0.00 O ATOM 175 CB SER A 184 4.131 6.714 -4.311 1.00 0.00 C ATOM 176 OG SER A 184 3.202 7.369 -5.174 1.00 0.00 O ATOM 0 H SER A 184 2.265 6.465 -2.611 1.00 0.00 H new ATOM 0 HA SER A 184 3.265 4.759 -4.687 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.335 7.348 -3.448 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.077 6.574 -4.834 1.00 0.00 H new ATOM 0 HG SER A 184 2.749 8.086 -4.683 1.00 0.00 H new ATOM 182 N LEU A 185 4.968 4.642 -1.841 1.00 0.00 N ATOM 183 CA LEU A 185 5.923 3.774 -1.078 1.00 0.00 C ATOM 184 C LEU A 185 5.507 2.283 -0.901 1.00 0.00 C ATOM 185 O LEU A 185 6.360 1.397 -0.788 1.00 0.00 O ATOM 186 CB LEU A 185 6.193 4.400 0.326 1.00 0.00 C ATOM 187 CG LEU A 185 6.539 5.904 0.452 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.672 6.307 1.929 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.821 6.280 -0.306 1.00 0.00 C ATOM 0 H LEU A 185 4.499 5.341 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 185 6.820 3.746 -1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.308 4.219 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.012 3.840 0.778 1.00 0.00 H new ATOM 0 HG LEU A 185 5.715 6.452 -0.004 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.915 7.367 1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.730 6.117 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.465 5.722 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.017 7.345 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.660 5.709 0.092 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.698 6.053 -1.365 1.00 0.00 H new