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 61:sc= -4.27! 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=-1.4!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.603 -0.117 1.391 1.00 0.00 N ATOM 32 CA CYS A 173 -1.620 0.673 0.638 1.00 0.00 C ATOM 33 C CYS A 173 -3.062 0.735 1.251 1.00 0.00 C ATOM 34 O CYS A 173 -3.699 1.792 1.189 1.00 0.00 O ATOM 35 CB CYS A 173 -1.529 0.252 -0.828 1.00 0.00 C ATOM 36 SG CYS A 173 -0.678 1.503 -1.779 1.00 0.00 S ATOM 0 HA CYS A 173 -1.374 1.731 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.001 -0.698 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.529 0.096 -1.232 1.00 0.00 H new ATOM 0 HG CYS A 173 0.529 1.651 -1.320 1.00 0.00 H new ATOM 41 N SER A 174 -3.546 -0.354 1.878 1.00 0.00 N ATOM 42 CA SER A 174 -4.786 -0.329 2.720 1.00 0.00 C ATOM 43 C SER A 174 -4.860 0.739 3.866 1.00 0.00 C ATOM 44 O SER A 174 -5.935 1.233 4.209 1.00 0.00 O ATOM 45 CB SER A 174 -5.019 -1.758 3.267 1.00 0.00 C ATOM 46 OG SER A 174 -3.951 -2.198 4.117 1.00 0.00 O ATOM 0 H SER A 174 -3.104 -1.272 1.825 1.00 0.00 H new ATOM 0 HA SER A 174 -5.586 -0.000 2.056 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.956 -1.783 3.823 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.125 -2.451 2.432 1.00 0.00 H new ATOM 0 HG SER A 174 -4.142 -3.103 4.440 1.00 0.00 H new ATOM 52 N THR A 175 -3.698 1.089 4.418 1.00 0.00 N ATOM 53 CA THR A 175 -3.533 2.118 5.485 1.00 0.00 C ATOM 54 C THR A 175 -3.189 3.556 4.952 1.00 0.00 C ATOM 55 O THR A 175 -3.460 4.540 5.642 1.00 0.00 O ATOM 56 CB THR A 175 -2.524 1.576 6.543 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.190 1.563 6.041 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.850 0.152 7.043 1.00 0.00 C ATOM 0 H THR A 175 -2.814 0.663 4.139 1.00 0.00 H new ATOM 0 HA THR A 175 -4.499 2.275 5.966 1.00 0.00 H new ATOM 0 HB THR A 175 -2.616 2.268 7.380 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.584 1.219 6.731 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.104 -0.156 7.776 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.837 0.146 7.505 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.839 -0.541 6.201 1.00 0.00 H new ATOM 66 N CYS A 176 -2.590 3.696 3.747 1.00 0.00 N ATOM 67 CA CYS A 176 -2.416 4.996 3.058 1.00 0.00 C ATOM 68 C CYS A 176 -3.783 5.603 2.584 1.00 0.00 C ATOM 69 O CYS A 176 -4.006 6.805 2.726 1.00 0.00 O ATOM 70 CB CYS A 176 -1.427 4.669 1.924 1.00 0.00 C ATOM 71 SG CYS A 176 0.138 4.090 2.607 1.00 0.00 S ATOM 0 H CYS A 176 -2.212 2.907 3.223 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.027 5.785 3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.851 3.906 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.259 5.555 1.312 1.00 0.00 H new ATOM 76 N GLU A 177 -4.674 4.760 2.018 1.00 0.00 N ATOM 77 CA GLU A 177 -6.102 5.062 1.725 1.00 0.00 C ATOM 78 C GLU A 177 -6.488 6.392 1.020 1.00 0.00 C ATOM 79 O GLU A 177 -7.444 7.090 1.366 1.00 0.00 O ATOM 80 CB GLU A 177 -6.933 4.727 2.994 1.00 0.00 C ATOM 81 CG GLU A 177 -6.794 5.643 4.241 1.00 0.00 C ATOM 82 CD GLU A 177 -7.597 5.163 5.444 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.711 5.580 5.739 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.938 4.212 6.160 1.00 0.00 O ATOM 0 H GLU A 177 -4.414 3.814 1.740 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.364 4.411 0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.985 4.717 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.676 3.713 3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.742 5.707 4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.116 6.651 3.979 1.00 0.00 H new ATOM 92 N GLY A 178 -5.742 6.665 -0.045 1.00 0.00 N ATOM 93 CA GLY A 178 -5.872 7.922 -0.803 1.00 0.00 C ATOM 94 C GLY A 178 -4.739 8.960 -0.656 1.00 0.00 C ATOM 95 O GLY A 178 -4.757 9.966 -1.365 1.00 0.00 O ATOM 0 H GLY A 178 -5.032 6.031 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.963 7.670 -1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.806 8.399 -0.507 1.00 0.00 H new ATOM 99 N ASN A 179 -3.741 8.729 0.221 1.00 0.00 N ATOM 100 CA ASN A 179 -2.561 9.607 0.333 1.00 0.00 C ATOM 101 C ASN A 179 -1.559 9.102 -0.693 1.00 0.00 C ATOM 102 O ASN A 179 -0.893 8.074 -0.521 1.00 0.00 O ATOM 103 CB ASN A 179 -1.931 9.485 1.734 1.00 0.00 C ATOM 104 CG ASN A 179 -1.036 10.658 2.100 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.120 10.736 1.704 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.546 11.615 2.823 1.00 0.00 N ATOM 0 H ASN A 179 -3.730 7.938 0.864 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.838 10.648 0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.726 9.399 2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.349 8.565 1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.982 12.431 3.060 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.509 11.548 3.152 1.00 0.00 H new ATOM 113 N LEU A 180 -1.438 9.852 -1.764 1.00 0.00 N ATOM 114 CA LEU A 180 -0.636 9.398 -2.894 1.00 0.00 C ATOM 115 C LEU A 180 0.899 9.185 -2.704 1.00 0.00 C ATOM 116 O LEU A 180 1.512 8.385 -3.403 1.00 0.00 O ATOM 117 CB LEU A 180 -1.045 10.351 -4.028 1.00 0.00 C ATOM 118 CG LEU A 180 -2.214 9.912 -4.918 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.679 11.055 -5.831 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.904 8.666 -5.769 1.00 0.00 C ATOM 0 H LEU A 180 -1.874 10.766 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.856 8.351 -3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.299 11.314 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.176 10.512 -4.665 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.016 9.643 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.509 10.712 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.005 11.898 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.854 11.368 -6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.775 8.412 -6.373 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.057 8.873 -6.423 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.661 7.829 -5.114 1.00 0.00 H new ATOM 132 N ALA A 181 1.467 9.875 -1.720 1.00 0.00 N ATOM 133 CA ALA A 181 2.831 9.615 -1.217 1.00 0.00 C ATOM 134 C ALA A 181 2.933 8.269 -0.416 1.00 0.00 C ATOM 135 O ALA A 181 3.771 7.434 -0.748 1.00 0.00 O ATOM 136 CB ALA A 181 3.234 10.839 -0.392 1.00 0.00 C ATOM 0 H ALA A 181 0.996 10.641 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 181 3.526 9.477 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.239 10.696 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.216 11.726 -1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.534 10.968 0.433 1.00 0.00 H new ATOM 142 N CYS A 182 2.061 8.034 0.590 1.00 0.00 N ATOM 143 CA CYS A 182 1.947 6.727 1.310 1.00 0.00 C ATOM 144 C CYS A 182 1.703 5.492 0.387 1.00 0.00 C ATOM 145 O CYS A 182 2.389 4.469 0.454 1.00 0.00 O ATOM 146 CB CYS A 182 0.917 6.983 2.406 1.00 0.00 C ATOM 147 SG CYS A 182 0.874 5.643 3.604 1.00 0.00 S ATOM 0 H CYS A 182 1.411 8.741 0.933 1.00 0.00 H new ATOM 0 HA CYS A 182 2.892 6.414 1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.151 7.918 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.069 7.102 1.958 1.00 0.00 H new ATOM 152 N LEU A 183 0.727 5.656 -0.498 1.00 0.00 N ATOM 153 CA LEU A 183 0.412 4.733 -1.598 1.00 0.00 C ATOM 154 C LEU A 183 1.552 4.492 -2.655 1.00 0.00 C ATOM 155 O LEU A 183 1.650 3.398 -3.209 1.00 0.00 O ATOM 156 CB LEU A 183 -0.793 5.445 -2.250 1.00 0.00 C ATOM 157 CG LEU A 183 -2.180 5.422 -1.603 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.150 6.214 -2.498 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.749 4.002 -1.452 1.00 0.00 C ATOM 0 H LEU A 183 0.106 6.464 -0.474 1.00 0.00 H new ATOM 0 HA LEU A 183 0.241 3.723 -1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.516 6.492 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.903 5.029 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.077 5.855 -0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.144 6.208 -2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.801 7.242 -2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.193 5.753 -3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.734 4.052 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.835 3.538 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.083 3.408 -0.827 1.00 0.00 H new ATOM 171 N SER A 184 2.373 5.514 -2.957 1.00 0.00 N ATOM 172 CA SER A 184 3.592 5.355 -3.813 1.00 0.00 C ATOM 173 C SER A 184 4.763 4.548 -3.146 1.00 0.00 C ATOM 174 O SER A 184 5.555 3.934 -3.864 1.00 0.00 O ATOM 175 CB SER A 184 4.071 6.739 -4.302 1.00 0.00 C ATOM 176 OG SER A 184 5.167 6.610 -5.212 1.00 0.00 O ATOM 0 H SER A 184 2.225 6.467 -2.626 1.00 0.00 H new ATOM 0 HA SER A 184 3.289 4.743 -4.663 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.248 7.261 -4.790 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.372 7.346 -3.448 1.00 0.00 H new ATOM 0 HG SER A 184 5.452 7.499 -5.509 1.00 0.00 H new ATOM 182 N LEU A 185 4.912 4.591 -1.809 1.00 0.00 N ATOM 183 CA LEU A 185 5.861 3.702 -1.064 1.00 0.00 C ATOM 184 C LEU A 185 5.441 2.207 -0.978 1.00 0.00 C ATOM 185 O LEU A 185 6.296 1.318 -0.918 1.00 0.00 O ATOM 186 CB LEU A 185 6.104 4.265 0.369 1.00 0.00 C ATOM 187 CG LEU A 185 6.490 5.754 0.526 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.546 6.149 2.010 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.828 6.095 -0.148 1.00 0.00 C ATOM 0 H LEU A 185 4.391 5.230 -1.209 1.00 0.00 H new ATOM 0 HA LEU A 185 6.779 3.710 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.197 4.096 0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.892 3.669 0.829 1.00 0.00 H new ATOM 0 HG LEU A 185 5.712 6.327 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.819 7.201 2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.569 5.989 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.289 5.538 2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.048 7.153 -0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.623 5.496 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.764 5.878 -1.214 1.00 0.00 H new