USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 128 SER OG : rot 105:sc= 0.00634 USER MOD Single : A 131 THR OG1 : rot 180:sc= 0 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ -146:sc= 0.0625 (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 ----------------------------------------------------------------- ATOM 7 N SER A 128 -2.235 -3.901 8.998 1.00 0.00 N ATOM 8 CA SER A 128 -1.372 -4.217 7.827 1.00 0.00 C ATOM 9 C SER A 128 -0.833 -2.931 7.131 1.00 0.00 C ATOM 10 O SER A 128 -1.415 -1.845 7.241 1.00 0.00 O ATOM 11 CB SER A 128 -2.177 -5.104 6.842 1.00 0.00 C ATOM 12 OG SER A 128 -3.300 -4.422 6.288 1.00 0.00 O ATOM 0 HA SER A 128 -0.492 -4.761 8.172 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.522 -5.433 6.036 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.519 -6.000 7.361 1.00 0.00 H new ATOM 0 HG SER A 128 -3.105 -4.169 5.361 1.00 0.00 H new ATOM 18 N CYS A 129 0.279 -3.078 6.381 1.00 0.00 N ATOM 19 CA CYS A 129 0.885 -1.960 5.600 1.00 0.00 C ATOM 20 C CYS A 129 -0.036 -1.423 4.457 1.00 0.00 C ATOM 21 O CYS A 129 -0.223 -0.205 4.370 1.00 0.00 O ATOM 22 CB CYS A 129 2.266 -2.395 5.065 1.00 0.00 C ATOM 23 SG CYS A 129 3.202 -0.927 4.599 1.00 0.00 S ATOM 0 H CYS A 129 0.783 -3.961 6.295 1.00 0.00 H new ATOM 0 HA CYS A 129 1.008 -1.117 6.280 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.804 -2.959 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.146 -3.054 4.205 1.00 0.00 H new ATOM 28 N ALA A 130 -0.624 -2.312 3.625 1.00 0.00 N ATOM 29 CA ALA A 130 -1.650 -1.930 2.626 1.00 0.00 C ATOM 30 C ALA A 130 -3.059 -2.137 3.248 1.00 0.00 C ATOM 31 O ALA A 130 -3.605 -3.246 3.249 1.00 0.00 O ATOM 32 CB ALA A 130 -1.442 -2.761 1.347 1.00 0.00 C ATOM 0 H ALA A 130 -0.403 -3.308 3.626 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.560 -0.879 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.194 -2.485 0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -0.448 -2.566 0.944 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -1.537 -3.821 1.582 1.00 0.00 H new ATOM 38 N THR A 131 -3.616 -1.042 3.796 1.00 0.00 N ATOM 39 CA THR A 131 -4.969 -1.024 4.425 1.00 0.00 C ATOM 40 C THR A 131 -5.809 0.162 3.849 1.00 0.00 C ATOM 41 O THR A 131 -6.902 -0.087 3.332 1.00 0.00 O ATOM 42 CB THR A 131 -4.863 -1.102 5.982 1.00 0.00 C ATOM 43 OG1 THR A 131 -6.173 -1.221 6.526 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.159 0.055 6.717 1.00 0.00 C ATOM 0 H THR A 131 -3.147 -0.137 3.820 1.00 0.00 H new ATOM 0 HA THR A 131 -5.531 -1.919 4.160 1.00 0.00 H new ATOM 0 HB THR A 131 -4.222 -1.968 6.148 1.00 0.00 H new ATOM 0 HG1 THR A 131 -6.118 -1.272 7.503 1.00 0.00 H new ATOM 0 HG21 THR A 131 -4.163 -0.139 7.790 1.00 0.00 H new ATOM 0 HG22 THR A 131 -3.130 0.136 6.367 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.685 0.988 6.515 1.00 0.00 H new ATOM 52 N THR A 132 -5.318 1.421 3.912 1.00 0.00 N ATOM 53 CA THR A 132 -5.990 2.597 3.294 1.00 0.00 C ATOM 54 C THR A 132 -5.400 2.735 1.859 1.00 0.00 C ATOM 55 O THR A 132 -4.197 2.962 1.696 1.00 0.00 O ATOM 56 CB THR A 132 -5.767 3.867 4.170 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.230 3.636 5.497 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.503 5.114 3.651 1.00 0.00 C ATOM 0 H THR A 132 -4.448 1.654 4.390 1.00 0.00 H new ATOM 0 HA THR A 132 -7.071 2.471 3.232 1.00 0.00 H new ATOM 0 HB THR A 132 -4.694 4.055 4.133 1.00 0.00 H new ATOM 0 HG1 THR A 132 -6.084 4.439 6.039 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.300 5.957 4.311 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.155 5.349 2.645 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.575 4.920 3.628 1.00 0.00 H new ATOM 66 N VAL A 133 -6.263 2.593 0.833 1.00 0.00 N ATOM 67 CA VAL A 133 -5.838 2.561 -0.598 1.00 0.00 C ATOM 68 C VAL A 133 -5.514 3.999 -1.126 1.00 0.00 C ATOM 69 O VAL A 133 -6.389 4.741 -1.580 1.00 0.00 O ATOM 70 CB VAL A 133 -6.899 1.756 -1.433 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.339 2.328 -1.485 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.411 1.453 -2.866 1.00 0.00 C ATOM 0 H VAL A 133 -7.270 2.497 0.962 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.895 2.025 -0.711 1.00 0.00 H new ATOM 0 HB VAL A 133 -6.983 0.836 -0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.967 1.677 -2.093 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.745 2.384 -0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.319 3.326 -1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.179 0.896 -3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.211 2.389 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.497 0.860 -2.822 1.00 0.00 H new ATOM 82 N ASP A 134 -4.221 4.361 -1.041 1.00 0.00 N ATOM 83 CA ASP A 134 -3.684 5.673 -1.488 1.00 0.00 C ATOM 84 C ASP A 134 -2.169 5.470 -1.771 1.00 0.00 C ATOM 85 O ASP A 134 -1.439 4.901 -0.952 1.00 0.00 O ATOM 86 CB ASP A 134 -3.860 6.796 -0.422 1.00 0.00 C ATOM 87 CG ASP A 134 -5.280 7.352 -0.262 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.968 7.175 0.742 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.688 8.062 -1.362 1.00 0.00 O ATOM 0 H ASP A 134 -3.504 3.746 -0.655 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.235 5.995 -2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.531 6.409 0.543 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.195 7.621 -0.678 1.00 0.00 H new ATOM 95 N ALA A 135 -1.684 5.984 -2.917 1.00 0.00 N ATOM 96 CA ALA A 135 -0.248 5.867 -3.315 1.00 0.00 C ATOM 97 C ALA A 135 0.793 6.497 -2.333 1.00 0.00 C ATOM 98 O ALA A 135 1.831 5.874 -2.089 1.00 0.00 O ATOM 99 CB ALA A 135 -0.091 6.467 -4.726 1.00 0.00 C ATOM 0 H ALA A 135 -2.259 6.488 -3.592 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.012 4.803 -3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.950 6.393 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.720 5.918 -5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.392 7.515 -4.711 1.00 0.00 H new ATOM 105 N LYS A 136 0.517 7.689 -1.759 1.00 0.00 N ATOM 106 CA LYS A 136 1.360 8.294 -0.686 1.00 0.00 C ATOM 107 C LYS A 136 1.313 7.552 0.696 1.00 0.00 C ATOM 108 O LYS A 136 2.309 7.599 1.424 1.00 0.00 O ATOM 109 CB LYS A 136 1.038 9.811 -0.536 1.00 0.00 C ATOM 110 CG LYS A 136 -0.342 10.266 0.007 1.00 0.00 C ATOM 111 CD LYS A 136 -1.492 10.264 -1.022 1.00 0.00 C ATOM 112 CE LYS A 136 -2.812 10.799 -0.437 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.878 10.825 -1.452 1.00 0.00 N ATOM 0 H LYS A 136 -0.287 8.260 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 136 2.391 8.171 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.799 10.240 0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.165 10.267 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.619 9.616 0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.240 11.273 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.207 10.872 -1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.646 9.249 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -3.120 10.174 0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.657 11.804 -0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.502 11.639 -1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.454 10.908 -2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -4.432 9.946 -1.397 1.00 0.00 H new ATOM 126 N PHE A 137 0.200 6.868 1.048 1.00 0.00 N ATOM 127 CA PHE A 137 0.093 6.040 2.283 1.00 0.00 C ATOM 128 C PHE A 137 1.046 4.799 2.267 1.00 0.00 C ATOM 129 O PHE A 137 1.820 4.643 3.216 1.00 0.00 O ATOM 130 CB PHE A 137 -1.405 5.651 2.476 1.00 0.00 C ATOM 131 CG PHE A 137 -1.738 4.884 3.773 1.00 0.00 C ATOM 132 CD1 PHE A 137 -2.058 5.578 4.945 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.734 3.483 3.788 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.366 4.881 6.112 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.040 2.790 4.955 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.357 3.488 6.116 1.00 0.00 C ATOM 0 H PHE A 137 -0.652 6.871 0.487 1.00 0.00 H new ATOM 0 HA PHE A 137 0.428 6.624 3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -2.003 6.562 2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.715 5.042 1.627 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -2.066 6.658 4.945 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.492 2.937 2.888 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.612 5.421 7.014 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.031 1.710 4.960 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.596 2.949 7.021 1.00 0.00 H new ATOM 146 N ARG A 138 0.986 3.935 1.229 1.00 0.00 N ATOM 147 CA ARG A 138 1.790 2.688 1.176 1.00 0.00 C ATOM 148 C ARG A 138 3.239 2.958 0.641 1.00 0.00 C ATOM 149 O ARG A 138 3.360 3.485 -0.472 1.00 0.00 O ATOM 150 CB ARG A 138 1.150 1.608 0.265 1.00 0.00 C ATOM 151 CG ARG A 138 -0.211 1.027 0.711 1.00 0.00 C ATOM 152 CD ARG A 138 -1.478 1.760 0.222 1.00 0.00 C ATOM 153 NE ARG A 138 -1.679 1.715 -1.249 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.384 0.778 -1.911 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.993 -0.251 -1.324 1.00 0.00 N ATOM 156 NH2 ARG A 138 -2.474 0.886 -3.224 1.00 0.00 N ATOM 0 H ARG A 138 0.389 4.077 0.414 1.00 0.00 H new ATOM 0 HA ARG A 138 1.825 2.325 2.203 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.026 2.035 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.856 0.783 0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.266 -0.007 0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.230 1.007 1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -2.349 1.322 0.710 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.426 2.802 0.538 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.248 2.455 -1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.941 -0.364 -0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.511 -0.925 -1.887 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -2.017 1.661 -3.704 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -3.000 0.194 -3.758 1.00 0.00 H new ATOM 169 N PRO A 139 4.347 2.567 1.341 1.00 0.00 N ATOM 170 CA PRO A 139 5.732 2.665 0.802 1.00 0.00 C ATOM 171 C PRO A 139 6.016 1.711 -0.400 1.00 0.00 C ATOM 172 O PRO A 139 5.312 0.713 -0.603 1.00 0.00 O ATOM 173 CB PRO A 139 6.608 2.326 2.029 1.00 0.00 C ATOM 174 CG PRO A 139 5.720 2.547 3.252 1.00 0.00 C ATOM 175 CD PRO A 139 4.322 2.177 2.763 1.00 0.00 C ATOM 0 HA PRO A 139 5.931 3.649 0.378 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.961 1.296 1.984 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.491 2.964 2.067 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.029 1.921 4.089 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.763 3.581 3.595 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.122 1.113 2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.548 2.712 3.314 1.00 0.00 H new ATOM 183 N ASN A 140 7.073 2.015 -1.179 1.00 0.00 N ATOM 184 CA ASN A 140 7.443 1.224 -2.389 1.00 0.00 C ATOM 185 C ASN A 140 8.067 -0.141 -1.972 1.00 0.00 C ATOM 186 O ASN A 140 9.160 -0.200 -1.399 1.00 0.00 O ATOM 187 CB ASN A 140 8.424 2.027 -3.289 1.00 0.00 C ATOM 188 CG ASN A 140 7.810 3.251 -4.001 1.00 0.00 C ATOM 189 OD1 ASN A 140 7.049 3.116 -4.959 1.00 0.00 O ATOM 190 ND2 ASN A 140 8.124 4.458 -3.554 1.00 0.00 N ATOM 0 H ASN A 140 7.693 2.804 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 140 6.539 1.028 -2.965 1.00 0.00 H new ATOM 0 HB2 ASN A 140 9.260 2.365 -2.677 1.00 0.00 H new ATOM 0 HB3 ASN A 140 8.833 1.355 -4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 140 7.734 5.286 -4.004 1.00 0.00 H new ATOM 0 HD22 ASN A 140 8.756 4.559 -2.759 1.00 0.00 H new ATOM 197 N GLY A 141 7.317 -1.225 -2.243 1.00 0.00 N ATOM 198 CA GLY A 141 7.671 -2.593 -1.795 1.00 0.00 C ATOM 199 C GLY A 141 7.465 -2.848 -0.280 1.00 0.00 C ATOM 200 O GLY A 141 8.376 -3.371 0.369 1.00 0.00 O ATOM 0 H GLY A 141 6.449 -1.182 -2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.073 -3.311 -2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.715 -2.784 -2.044 1.00 0.00 H new ATOM 204 N CYS A 142 6.279 -2.507 0.267 1.00 0.00 N ATOM 205 CA CYS A 142 5.975 -2.675 1.715 1.00 0.00 C ATOM 206 C CYS A 142 5.379 -4.083 1.994 1.00 0.00 C ATOM 207 O CYS A 142 6.062 -4.914 2.600 1.00 0.00 O ATOM 208 CB CYS A 142 5.069 -1.516 2.181 1.00 0.00 C ATOM 209 SG CYS A 142 5.026 -1.461 3.982 1.00 0.00 S ATOM 0 H CYS A 142 5.508 -2.111 -0.271 1.00 0.00 H new ATOM 0 HA CYS A 142 6.892 -2.625 2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.442 -0.570 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.061 -1.649 1.788 1.00 0.00 H new ATOM 214 N THR A 143 4.139 -4.359 1.535 1.00 0.00 N ATOM 215 CA THR A 143 3.506 -5.707 1.638 1.00 0.00 C ATOM 216 C THR A 143 4.146 -6.769 0.673 1.00 0.00 C ATOM 217 O THR A 143 4.360 -7.906 1.102 1.00 0.00 O ATOM 218 CB THR A 143 1.957 -5.565 1.496 1.00 0.00 C ATOM 219 OG1 THR A 143 1.351 -6.817 1.800 1.00 0.00 O ATOM 220 CG2 THR A 143 1.418 -5.113 0.122 1.00 0.00 C ATOM 0 H THR A 143 3.545 -3.663 1.084 1.00 0.00 H new ATOM 0 HA THR A 143 3.711 -6.114 2.628 1.00 0.00 H new ATOM 0 HB THR A 143 1.700 -4.764 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 143 0.378 -6.739 1.715 1.00 0.00 H new ATOM 0 HG21 THR A 143 0.330 -5.055 0.159 1.00 0.00 H new ATOM 0 HG22 THR A 143 1.826 -4.132 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 143 1.717 -5.832 -0.641 1.00 0.00 H new ATOM 228 N ASP A 144 4.462 -6.406 -0.591 1.00 0.00 N ATOM 229 CA ASP A 144 5.129 -7.304 -1.568 1.00 0.00 C ATOM 230 C ASP A 144 6.663 -7.308 -1.343 1.00 0.00 C ATOM 231 O ASP A 144 7.353 -6.289 -1.263 1.00 0.00 O ATOM 232 CB ASP A 144 4.743 -6.910 -3.024 1.00 0.00 C ATOM 233 CG ASP A 144 5.153 -5.505 -3.518 1.00 0.00 C ATOM 234 OD1 ASP A 144 6.183 -5.288 -4.156 1.00 0.00 O ATOM 235 OD2 ASP A 144 4.246 -4.539 -3.161 1.00 0.00 O ATOM 236 OXT ASP A 144 7.166 -8.580 -1.242 1.00 0.00 O ATOM 0 H ASP A 144 4.262 -5.479 -0.966 1.00 0.00 H new ATOM 0 HA ASP A 144 4.780 -8.325 -1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 144 5.183 -7.645 -3.698 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.661 -6.997 -3.120 1.00 0.00 H new