USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 Set 1.1: A 128 SER OG : rot -6:sc= 0.417 USER MOD Set 1.2: A 131 THR OG1 : rot 180:sc= 0.388 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -3.341 -3.681 7.099 1.00 0.00 C HETATM 2 O ACE A 127 -2.153 -3.424 7.312 1.00 0.00 O HETATM 3 CH3 ACE A 127 -4.398 -3.399 8.167 1.00 0.00 C HETATM 0 H1 ACE A 127 -5.132 -2.694 7.776 1.00 0.00 H new HETATM 0 H2 ACE A 127 -4.897 -4.329 8.439 1.00 0.00 H new HETATM 0 H3 ACE A 127 -3.920 -2.972 9.049 1.00 0.00 H new ATOM 7 N SER A 128 -3.802 -4.206 5.954 1.00 0.00 N ATOM 8 CA SER A 128 -2.918 -4.541 4.804 1.00 0.00 C ATOM 9 C SER A 128 -2.655 -3.316 3.872 1.00 0.00 C ATOM 10 O SER A 128 -3.349 -2.294 3.927 1.00 0.00 O ATOM 11 CB SER A 128 -3.546 -5.738 4.042 1.00 0.00 C ATOM 12 OG SER A 128 -4.774 -5.394 3.406 1.00 0.00 O ATOM 0 H SER A 128 -4.787 -4.413 5.790 1.00 0.00 H new ATOM 0 HA SER A 128 -1.934 -4.823 5.178 1.00 0.00 H new ATOM 0 HB2 SER A 128 -2.841 -6.099 3.293 1.00 0.00 H new ATOM 0 HB3 SER A 128 -3.718 -6.558 4.739 1.00 0.00 H new ATOM 0 HG SER A 128 -5.029 -4.482 3.658 1.00 0.00 H new ATOM 18 N CYS A 129 -1.640 -3.450 2.995 1.00 0.00 N ATOM 19 CA CYS A 129 -1.268 -2.395 2.009 1.00 0.00 C ATOM 20 C CYS A 129 -2.381 -2.041 0.971 1.00 0.00 C ATOM 21 O CYS A 129 -2.600 -0.851 0.728 1.00 0.00 O ATOM 22 CB CYS A 129 0.035 -2.817 1.302 1.00 0.00 C ATOM 23 SG CYS A 129 0.674 -1.429 0.347 1.00 0.00 S ATOM 0 H CYS A 129 -1.054 -4.283 2.944 1.00 0.00 H new ATOM 0 HA CYS A 129 -1.126 -1.473 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 129 0.773 -3.138 2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -0.153 -3.668 0.647 1.00 0.00 H new ATOM 28 N ALA A 130 -3.081 -3.035 0.382 1.00 0.00 N ATOM 29 CA ALA A 130 -4.232 -2.788 -0.523 1.00 0.00 C ATOM 30 C ALA A 130 -5.551 -2.849 0.299 1.00 0.00 C ATOM 31 O ALA A 130 -6.143 -3.916 0.496 1.00 0.00 O ATOM 32 CB ALA A 130 -4.200 -3.824 -1.661 1.00 0.00 C ATOM 0 H ALA A 130 -2.869 -4.024 0.517 1.00 0.00 H new ATOM 0 HA ALA A 130 -4.173 -1.797 -0.973 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -5.041 -3.653 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -3.267 -3.726 -2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -4.269 -4.828 -1.241 1.00 0.00 H new ATOM 38 N THR A 131 -5.976 -1.674 0.796 1.00 0.00 N ATOM 39 CA THR A 131 -7.218 -1.513 1.605 1.00 0.00 C ATOM 40 C THR A 131 -7.838 -0.141 1.186 1.00 0.00 C ATOM 41 O THR A 131 -8.870 -0.126 0.510 1.00 0.00 O ATOM 42 CB THR A 131 -6.923 -1.672 3.134 1.00 0.00 C ATOM 43 OG1 THR A 131 -6.358 -2.952 3.397 1.00 0.00 O ATOM 44 CG2 THR A 131 -8.172 -1.550 4.024 1.00 0.00 C ATOM 0 H THR A 131 -5.472 -0.799 0.652 1.00 0.00 H new ATOM 0 HA THR A 131 -7.950 -2.296 1.410 1.00 0.00 H new ATOM 0 HB THR A 131 -6.239 -0.858 3.376 1.00 0.00 H new ATOM 0 HG1 THR A 131 -6.177 -3.039 4.356 1.00 0.00 H new ATOM 0 HG21 THR A 131 -7.887 -1.671 5.069 1.00 0.00 H new ATOM 0 HG22 THR A 131 -8.625 -0.569 3.883 1.00 0.00 H new ATOM 0 HG23 THR A 131 -8.890 -2.324 3.751 1.00 0.00 H new ATOM 52 N THR A 132 -7.207 0.988 1.574 1.00 0.00 N ATOM 53 CA THR A 132 -7.628 2.359 1.167 1.00 0.00 C ATOM 54 C THR A 132 -6.908 2.724 -0.173 1.00 0.00 C ATOM 55 O THR A 132 -5.772 2.305 -0.430 1.00 0.00 O ATOM 56 CB THR A 132 -7.297 3.350 2.331 1.00 0.00 C ATOM 57 OG1 THR A 132 -7.930 2.919 3.534 1.00 0.00 O ATOM 58 CG2 THR A 132 -7.763 4.799 2.096 1.00 0.00 C ATOM 0 H THR A 132 -6.387 0.981 2.181 1.00 0.00 H new ATOM 0 HA THR A 132 -8.701 2.418 0.986 1.00 0.00 H new ATOM 0 HB THR A 132 -6.209 3.344 2.391 1.00 0.00 H new ATOM 0 HG1 THR A 132 -7.716 3.544 4.258 1.00 0.00 H new ATOM 0 HG21 THR A 132 -7.490 5.413 2.955 1.00 0.00 H new ATOM 0 HG22 THR A 132 -7.284 5.195 1.200 1.00 0.00 H new ATOM 0 HG23 THR A 132 -8.845 4.817 1.966 1.00 0.00 H new ATOM 66 N VAL A 133 -7.577 3.528 -1.022 1.00 0.00 N ATOM 67 CA VAL A 133 -7.020 3.971 -2.336 1.00 0.00 C ATOM 68 C VAL A 133 -6.029 5.168 -2.126 1.00 0.00 C ATOM 69 O VAL A 133 -6.404 6.342 -2.192 1.00 0.00 O ATOM 70 CB VAL A 133 -8.196 4.229 -3.344 1.00 0.00 C ATOM 71 CG1 VAL A 133 -9.222 5.327 -2.962 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.681 4.471 -4.780 1.00 0.00 C ATOM 0 H VAL A 133 -8.510 3.891 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 133 -6.414 3.190 -2.795 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.756 3.296 -3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.980 5.404 -3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -9.698 5.067 -2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.710 6.284 -2.859 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.527 4.645 -5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.026 5.342 -4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.126 3.596 -5.120 1.00 0.00 H new ATOM 82 N ASP A 134 -4.752 4.831 -1.859 1.00 0.00 N ATOM 83 CA ASP A 134 -3.665 5.816 -1.619 1.00 0.00 C ATOM 84 C ASP A 134 -2.327 5.021 -1.593 1.00 0.00 C ATOM 85 O ASP A 134 -1.909 4.494 -0.556 1.00 0.00 O ATOM 86 CB ASP A 134 -3.868 6.704 -0.347 1.00 0.00 C ATOM 87 CG ASP A 134 -4.225 6.056 1.007 1.00 0.00 C ATOM 88 OD1 ASP A 134 -4.248 4.844 1.215 1.00 0.00 O ATOM 89 OD2 ASP A 134 -4.509 6.999 1.960 1.00 0.00 O ATOM 0 H ASP A 134 -4.438 3.862 -1.802 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.663 6.548 -2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -2.949 7.272 -0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -4.654 7.423 -0.578 1.00 0.00 H new ATOM 95 N ALA A 135 -1.654 4.946 -2.757 1.00 0.00 N ATOM 96 CA ALA A 135 -0.338 4.255 -2.895 1.00 0.00 C ATOM 97 C ALA A 135 0.872 5.000 -2.247 1.00 0.00 C ATOM 98 O ALA A 135 1.748 4.338 -1.683 1.00 0.00 O ATOM 99 CB ALA A 135 -0.078 4.010 -4.394 1.00 0.00 C ATOM 0 H ALA A 135 -1.995 5.356 -3.627 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.412 3.321 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.880 3.505 -4.519 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.873 3.387 -4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.057 4.964 -4.920 1.00 0.00 H new ATOM 105 N LYS A 136 0.915 6.350 -2.308 1.00 0.00 N ATOM 106 CA LYS A 136 1.917 7.183 -1.579 1.00 0.00 C ATOM 107 C LYS A 136 1.863 7.099 -0.013 1.00 0.00 C ATOM 108 O LYS A 136 2.889 7.331 0.632 1.00 0.00 O ATOM 109 CB LYS A 136 1.806 8.657 -2.076 1.00 0.00 C ATOM 110 CG LYS A 136 0.608 9.545 -1.642 1.00 0.00 C ATOM 111 CD LYS A 136 -0.775 9.150 -2.202 1.00 0.00 C ATOM 112 CE LYS A 136 -1.882 10.147 -1.817 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.185 9.749 -2.378 1.00 0.00 N ATOM 0 H LYS A 136 0.259 6.900 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 136 2.894 6.763 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.716 9.171 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.809 8.631 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.552 9.535 -0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.817 10.572 -1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.716 9.082 -3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.041 8.159 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -1.956 10.209 -0.731 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -1.618 11.142 -2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.909 10.442 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.120 9.714 -3.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.447 8.810 -2.015 1.00 0.00 H new ATOM 126 N PHE A 137 0.696 6.763 0.581 1.00 0.00 N ATOM 127 CA PHE A 137 0.529 6.552 2.047 1.00 0.00 C ATOM 128 C PHE A 137 1.420 5.397 2.616 1.00 0.00 C ATOM 129 O PHE A 137 2.151 5.636 3.582 1.00 0.00 O ATOM 130 CB PHE A 137 -0.997 6.344 2.278 1.00 0.00 C ATOM 131 CG PHE A 137 -1.484 6.238 3.736 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.290 7.291 4.636 1.00 0.00 C ATOM 133 CD2 PHE A 137 -2.193 5.105 4.153 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.766 7.197 5.942 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.670 5.012 5.458 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.454 6.057 6.352 1.00 0.00 C ATOM 0 H PHE A 137 -0.168 6.628 0.056 1.00 0.00 H new ATOM 0 HA PHE A 137 0.883 7.418 2.607 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.525 7.172 1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.296 5.435 1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.769 8.181 4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -2.371 4.298 3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.602 8.008 6.636 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -3.207 4.130 5.776 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.820 5.984 7.365 1.00 0.00 H new ATOM 146 N ARG A 138 1.381 4.188 2.017 1.00 0.00 N ATOM 147 CA ARG A 138 2.264 3.057 2.413 1.00 0.00 C ATOM 148 C ARG A 138 3.668 3.125 1.700 1.00 0.00 C ATOM 149 O ARG A 138 3.774 3.764 0.645 1.00 0.00 O ATOM 150 CB ARG A 138 1.577 1.700 2.093 1.00 0.00 C ATOM 151 CG ARG A 138 0.386 1.321 3.002 1.00 0.00 C ATOM 152 CD ARG A 138 -0.980 1.742 2.441 1.00 0.00 C ATOM 153 NE ARG A 138 -2.061 1.366 3.381 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.371 1.431 3.091 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.846 1.821 1.913 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.232 1.089 4.028 1.00 0.00 N ATOM 0 H ARG A 138 0.745 3.964 1.252 1.00 0.00 H new ATOM 0 HA ARG A 138 2.432 3.138 3.487 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.229 1.725 1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.326 0.910 2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.388 0.242 3.157 1.00 0.00 H new ATOM 0 HG3 ARG A 138 0.525 1.783 3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -0.995 2.819 2.271 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.147 1.265 1.475 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.793 1.036 4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.204 2.092 1.168 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.853 1.849 1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -3.897 0.786 4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.234 1.128 3.839 1.00 0.00 H new ATOM 169 N PRO A 139 4.761 2.468 2.208 1.00 0.00 N ATOM 170 CA PRO A 139 6.114 2.502 1.579 1.00 0.00 C ATOM 171 C PRO A 139 6.233 2.005 0.106 1.00 0.00 C ATOM 172 O PRO A 139 5.363 1.288 -0.401 1.00 0.00 O ATOM 173 CB PRO A 139 6.939 1.595 2.520 1.00 0.00 C ATOM 174 CG PRO A 139 6.240 1.658 3.874 1.00 0.00 C ATOM 175 CD PRO A 139 4.764 1.755 3.504 1.00 0.00 C ATOM 0 HA PRO A 139 6.444 3.536 1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.975 0.572 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.969 1.943 2.595 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.447 0.772 4.475 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.566 2.520 4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.310 0.768 3.417 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.199 2.300 4.260 1.00 0.00 H new ATOM 183 N ASN A 140 7.354 2.365 -0.556 1.00 0.00 N ATOM 184 CA ASN A 140 7.676 1.885 -1.928 1.00 0.00 C ATOM 185 C ASN A 140 8.163 0.408 -1.823 1.00 0.00 C ATOM 186 O ASN A 140 9.248 0.122 -1.304 1.00 0.00 O ATOM 187 CB ASN A 140 8.727 2.837 -2.562 1.00 0.00 C ATOM 188 CG ASN A 140 8.991 2.593 -4.062 1.00 0.00 C ATOM 189 OD1 ASN A 140 8.170 2.926 -4.917 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.130 2.015 -4.412 1.00 0.00 N ATOM 0 H ASN A 140 8.058 2.990 -0.164 1.00 0.00 H new ATOM 0 HA ASN A 140 6.805 1.899 -2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.394 3.866 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.667 2.733 -2.019 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.333 1.842 -5.397 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.804 1.742 -3.697 1.00 0.00 H new ATOM 197 N GLY A 141 7.297 -0.509 -2.281 1.00 0.00 N ATOM 198 CA GLY A 141 7.449 -1.961 -2.032 1.00 0.00 C ATOM 199 C GLY A 141 6.902 -2.363 -0.639 1.00 0.00 C ATOM 200 O GLY A 141 7.654 -2.889 0.187 1.00 0.00 O ATOM 0 H GLY A 141 6.473 -0.272 -2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.922 -2.520 -2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.502 -2.234 -2.102 1.00 0.00 H new ATOM 204 N CYS A 142 5.597 -2.119 -0.397 1.00 0.00 N ATOM 205 CA CYS A 142 4.944 -2.387 0.907 1.00 0.00 C ATOM 206 C CYS A 142 4.521 -3.872 1.096 1.00 0.00 C ATOM 207 O CYS A 142 4.175 -4.572 0.137 1.00 0.00 O ATOM 208 CB CYS A 142 3.704 -1.474 0.994 1.00 0.00 C ATOM 209 SG CYS A 142 2.507 -1.880 -0.297 1.00 0.00 S ATOM 0 H CYS A 142 4.965 -1.731 -1.097 1.00 0.00 H new ATOM 0 HA CYS A 142 5.663 -2.181 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 142 3.238 -1.581 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.008 -0.432 0.898 1.00 0.00 H new ATOM 214 N THR A 143 4.520 -4.322 2.365 1.00 0.00 N ATOM 215 CA THR A 143 4.079 -5.693 2.745 1.00 0.00 C ATOM 216 C THR A 143 2.533 -5.704 2.974 1.00 0.00 C ATOM 217 O THR A 143 1.995 -4.897 3.741 1.00 0.00 O ATOM 218 CB THR A 143 4.905 -6.205 3.967 1.00 0.00 C ATOM 219 OG1 THR A 143 4.568 -7.568 4.207 1.00 0.00 O ATOM 220 CG2 THR A 143 4.737 -5.446 5.301 1.00 0.00 C ATOM 0 H THR A 143 4.822 -3.755 3.157 1.00 0.00 H new ATOM 0 HA THR A 143 4.276 -6.396 1.936 1.00 0.00 H new ATOM 0 HB THR A 143 5.941 -6.042 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 143 5.082 -7.902 4.972 1.00 0.00 H new ATOM 0 HG21 THR A 143 5.366 -5.906 6.063 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.031 -4.405 5.167 1.00 0.00 H new ATOM 0 HG23 THR A 143 3.694 -5.490 5.616 1.00 0.00 H new ATOM 228 N ASP A 144 1.839 -6.637 2.296 1.00 0.00 N ATOM 229 CA ASP A 144 0.362 -6.772 2.379 1.00 0.00 C ATOM 230 C ASP A 144 -0.003 -7.708 3.559 1.00 0.00 C ATOM 231 O ASP A 144 -0.540 -7.303 4.589 1.00 0.00 O ATOM 232 CB ASP A 144 -0.167 -7.243 0.995 1.00 0.00 C ATOM 233 CG ASP A 144 -1.698 -7.255 0.882 1.00 0.00 C ATOM 234 OD1 ASP A 144 -2.388 -8.245 1.120 1.00 0.00 O ATOM 235 OD2 ASP A 144 -2.199 -6.039 0.495 1.00 0.00 O ATOM 236 OXT ASP A 144 0.338 -9.021 3.335 1.00 0.00 O ATOM 0 H ASP A 144 2.278 -7.318 1.677 1.00 0.00 H new ATOM 0 HA ASP A 144 -0.126 -5.821 2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 144 0.239 -6.591 0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.209 -8.246 0.796 1.00 0.00 H new TER 243 ASP A 144