USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 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 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 143 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -2.005 -3.160 9.497 1.00 0.00 N ATOM 8 CA SER A 128 -1.114 -3.591 8.384 1.00 0.00 C ATOM 9 C SER A 128 -0.585 -2.385 7.548 1.00 0.00 C ATOM 10 O SER A 128 -1.159 -1.290 7.553 1.00 0.00 O ATOM 11 CB SER A 128 -1.884 -4.609 7.502 1.00 0.00 C ATOM 12 OG SER A 128 -3.007 -4.023 6.850 1.00 0.00 O ATOM 0 HA SER A 128 -0.228 -4.068 8.803 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.208 -5.022 6.754 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.220 -5.441 8.121 1.00 0.00 H new ATOM 0 HG SER A 128 -3.459 -4.701 6.305 1.00 0.00 H new ATOM 18 N CYS A 129 0.514 -2.618 6.801 1.00 0.00 N ATOM 19 CA CYS A 129 1.124 -1.592 5.904 1.00 0.00 C ATOM 20 C CYS A 129 0.198 -1.134 4.729 1.00 0.00 C ATOM 21 O CYS A 129 0.097 0.074 4.492 1.00 0.00 O ATOM 22 CB CYS A 129 2.476 -2.126 5.384 1.00 0.00 C ATOM 23 SG CYS A 129 3.456 -0.763 4.731 1.00 0.00 S ATOM 0 H CYS A 129 1.006 -3.511 6.796 1.00 0.00 H new ATOM 0 HA CYS A 129 1.276 -0.690 6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.017 -2.622 6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.309 -2.872 4.607 1.00 0.00 H new ATOM 28 N ALA A 130 -0.477 -2.073 4.029 1.00 0.00 N ATOM 29 CA ALA A 130 -1.492 -1.749 2.998 1.00 0.00 C ATOM 30 C ALA A 130 -2.906 -1.936 3.611 1.00 0.00 C ATOM 31 O ALA A 130 -3.403 -3.061 3.735 1.00 0.00 O ATOM 32 CB ALA A 130 -1.264 -2.644 1.766 1.00 0.00 C ATOM 0 H ALA A 130 -0.335 -3.074 4.161 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.404 -0.713 2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.008 -2.410 1.004 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -0.266 -2.465 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -1.357 -3.691 2.055 1.00 0.00 H new ATOM 38 N THR A 131 -3.531 -0.812 4.008 1.00 0.00 N ATOM 39 CA THR A 131 -4.898 -0.796 4.606 1.00 0.00 C ATOM 40 C THR A 131 -5.733 0.398 4.040 1.00 0.00 C ATOM 41 O THR A 131 -6.816 0.153 3.499 1.00 0.00 O ATOM 42 CB THR A 131 -4.834 -0.900 6.165 1.00 0.00 C ATOM 43 OG1 THR A 131 -6.158 -1.027 6.672 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.149 0.244 6.938 1.00 0.00 C ATOM 0 H THR A 131 -3.111 0.114 3.928 1.00 0.00 H new ATOM 0 HA THR A 131 -5.447 -1.687 4.302 1.00 0.00 H new ATOM 0 HB THR A 131 -4.198 -1.769 6.333 1.00 0.00 H new ATOM 0 HG1 THR A 131 -6.129 -1.095 7.649 1.00 0.00 H new ATOM 0 HG21 THR A 131 -4.182 0.032 8.007 1.00 0.00 H new ATOM 0 HG22 THR A 131 -3.111 0.329 6.617 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.669 1.181 6.738 1.00 0.00 H new ATOM 52 N THR A 132 -5.257 1.659 4.142 1.00 0.00 N ATOM 53 CA THR A 132 -5.963 2.852 3.593 1.00 0.00 C ATOM 54 C THR A 132 -5.473 3.033 2.126 1.00 0.00 C ATOM 55 O THR A 132 -4.284 3.271 1.891 1.00 0.00 O ATOM 56 CB THR A 132 -5.682 4.098 4.485 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.043 3.828 5.838 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.463 5.354 4.060 1.00 0.00 C ATOM 0 H THR A 132 -4.376 1.884 4.604 1.00 0.00 H new ATOM 0 HA THR A 132 -7.045 2.723 3.594 1.00 0.00 H new ATOM 0 HB THR A 132 -4.616 4.294 4.372 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.860 4.618 6.389 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.215 6.180 4.727 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.195 5.621 3.038 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.533 5.153 4.113 1.00 0.00 H new ATOM 66 N VAL A 133 -6.404 2.918 1.157 1.00 0.00 N ATOM 67 CA VAL A 133 -6.074 2.895 -0.299 1.00 0.00 C ATOM 68 C VAL A 133 -5.698 4.315 -0.838 1.00 0.00 C ATOM 69 O VAL A 133 -6.553 5.126 -1.203 1.00 0.00 O ATOM 70 CB VAL A 133 -7.222 2.158 -1.077 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.624 2.819 -1.058 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.819 1.827 -2.532 1.00 0.00 C ATOM 0 H VAL A 133 -7.402 2.838 1.351 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.166 2.317 -0.472 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.339 1.244 -0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.322 2.209 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.974 2.900 -0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.563 3.813 -1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.644 1.318 -3.031 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.587 2.750 -3.064 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.942 1.180 -2.528 1.00 0.00 H new ATOM 82 N ASP A 134 -4.379 4.573 -0.867 1.00 0.00 N ATOM 83 CA ASP A 134 -3.776 5.837 -1.365 1.00 0.00 C ATOM 84 C ASP A 134 -2.301 5.519 -1.740 1.00 0.00 C ATOM 85 O ASP A 134 -1.574 4.853 -0.991 1.00 0.00 O ATOM 86 CB ASP A 134 -3.790 6.983 -0.311 1.00 0.00 C ATOM 87 CG ASP A 134 -5.140 7.684 -0.117 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.588 8.517 -0.904 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.779 7.276 1.024 1.00 0.00 O ATOM 0 H ASP A 134 -3.684 3.902 -0.541 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.364 6.188 -2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.471 6.575 0.648 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.051 7.730 -0.602 1.00 0.00 H new ATOM 95 N ALA A 135 -1.842 6.057 -2.886 1.00 0.00 N ATOM 96 CA ALA A 135 -0.429 5.907 -3.342 1.00 0.00 C ATOM 97 C ALA A 135 0.654 6.518 -2.392 1.00 0.00 C ATOM 98 O ALA A 135 1.704 5.894 -2.211 1.00 0.00 O ATOM 99 CB ALA A 135 -0.312 6.516 -4.753 1.00 0.00 C ATOM 0 H ALA A 135 -2.424 6.603 -3.521 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.213 4.839 -3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.714 6.418 -5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.983 5.991 -5.433 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.584 7.571 -4.718 1.00 0.00 H new ATOM 105 N LYS A 136 0.401 7.696 -1.776 1.00 0.00 N ATOM 106 CA LYS A 136 1.293 8.284 -0.734 1.00 0.00 C ATOM 107 C LYS A 136 1.311 7.522 0.636 1.00 0.00 C ATOM 108 O LYS A 136 2.328 7.585 1.333 1.00 0.00 O ATOM 109 CB LYS A 136 0.946 9.795 -0.571 1.00 0.00 C ATOM 110 CG LYS A 136 -0.451 10.201 -0.026 1.00 0.00 C ATOM 111 CD LYS A 136 -0.530 10.337 1.512 1.00 0.00 C ATOM 112 CE LYS A 136 -1.909 10.751 2.061 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.906 9.665 1.998 1.00 0.00 N ATOM 0 H LYS A 136 -0.419 8.267 -1.981 1.00 0.00 H new ATOM 0 HA LYS A 136 2.317 8.171 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.695 10.233 0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.066 10.266 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.740 11.151 -0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.182 9.460 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.249 9.384 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 136 0.208 11.071 1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -1.799 11.076 3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.277 11.607 1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.812 10.003 2.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.036 9.370 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.573 8.855 2.560 1.00 0.00 H new ATOM 126 N PHE A 137 0.223 6.813 1.017 1.00 0.00 N ATOM 127 CA PHE A 137 0.157 5.999 2.263 1.00 0.00 C ATOM 128 C PHE A 137 1.119 4.767 2.240 1.00 0.00 C ATOM 129 O PHE A 137 1.898 4.615 3.184 1.00 0.00 O ATOM 130 CB PHE A 137 -1.331 5.594 2.492 1.00 0.00 C ATOM 131 CG PHE A 137 -1.628 4.858 3.814 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.878 5.577 4.989 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.657 3.458 3.851 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.149 4.906 6.179 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.926 2.790 5.041 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.174 3.513 6.204 1.00 0.00 C ATOM 0 H PHE A 137 -0.638 6.786 0.471 1.00 0.00 H new ATOM 0 HA PHE A 137 0.509 6.597 3.103 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.944 6.495 2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.647 4.958 1.665 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.861 6.657 4.973 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.469 2.894 2.950 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.340 5.466 7.083 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.942 1.710 5.062 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.386 2.994 7.127 1.00 0.00 H new ATOM 146 N ARG A 138 1.060 3.908 1.199 1.00 0.00 N ATOM 147 CA ARG A 138 1.872 2.667 1.137 1.00 0.00 C ATOM 148 C ARG A 138 3.324 2.950 0.619 1.00 0.00 C ATOM 149 O ARG A 138 3.454 3.482 -0.491 1.00 0.00 O ATOM 150 CB ARG A 138 1.237 1.601 0.206 1.00 0.00 C ATOM 151 CG ARG A 138 -0.097 0.981 0.670 1.00 0.00 C ATOM 152 CD ARG A 138 -1.365 1.728 0.208 1.00 0.00 C ATOM 153 NE ARG A 138 -2.594 1.009 0.626 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.300 0.160 -0.147 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.986 -0.138 -1.406 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.369 -0.409 0.378 1.00 0.00 N ATOM 0 H ARG A 138 0.458 4.049 0.388 1.00 0.00 H new ATOM 0 HA ARG A 138 1.906 2.288 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.079 2.055 -0.772 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.958 0.795 0.071 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.147 -0.046 0.308 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.098 0.935 1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.370 2.735 0.626 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.353 1.833 -0.877 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.932 1.170 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.167 0.286 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.565 -0.790 -1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.637 -0.201 1.340 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -4.927 -1.057 -0.178 1.00 0.00 H new ATOM 169 N PRO A 139 4.427 2.567 1.331 1.00 0.00 N ATOM 170 CA PRO A 139 5.817 2.673 0.810 1.00 0.00 C ATOM 171 C PRO A 139 6.122 1.715 -0.383 1.00 0.00 C ATOM 172 O PRO A 139 5.437 0.702 -0.577 1.00 0.00 O ATOM 173 CB PRO A 139 6.681 2.339 2.047 1.00 0.00 C ATOM 174 CG PRO A 139 5.776 2.549 3.261 1.00 0.00 C ATOM 175 CD PRO A 139 4.391 2.165 2.748 1.00 0.00 C ATOM 0 HA PRO A 139 6.013 3.659 0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 139 7.044 1.312 2.004 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.557 2.985 2.097 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.080 1.924 4.100 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.803 3.582 3.607 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.204 1.097 2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.603 2.684 3.293 1.00 0.00 H new ATOM 183 N ASN A 140 7.177 2.030 -1.159 1.00 0.00 N ATOM 184 CA ASN A 140 7.584 1.216 -2.341 1.00 0.00 C ATOM 185 C ASN A 140 8.194 -0.149 -1.895 1.00 0.00 C ATOM 186 O ASN A 140 9.257 -0.207 -1.267 1.00 0.00 O ATOM 187 CB ASN A 140 8.523 2.031 -3.279 1.00 0.00 C ATOM 188 CG ASN A 140 9.882 2.529 -2.727 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.944 3.472 -1.938 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.986 1.919 -3.131 1.00 0.00 N ATOM 0 H ASN A 140 7.770 2.843 -0.995 1.00 0.00 H new ATOM 0 HA ASN A 140 6.696 0.977 -2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.728 1.416 -4.155 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.968 2.903 -3.625 1.00 0.00 H new ATOM 0 HD21 ASN A 140 11.895 2.230 -2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.927 1.138 -3.785 1.00 0.00 H new ATOM 197 N GLY A 141 7.458 -1.235 -2.193 1.00 0.00 N ATOM 198 CA GLY A 141 7.796 -2.600 -1.727 1.00 0.00 C ATOM 199 C GLY A 141 7.525 -2.845 -0.221 1.00 0.00 C ATOM 200 O GLY A 141 8.430 -3.308 0.481 1.00 0.00 O ATOM 0 H GLY A 141 6.613 -1.195 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.224 -3.322 -2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.850 -2.790 -1.930 1.00 0.00 H new ATOM 204 N CYS A 142 6.294 -2.565 0.258 1.00 0.00 N ATOM 205 CA CYS A 142 5.915 -2.765 1.685 1.00 0.00 C ATOM 206 C CYS A 142 5.190 -4.129 1.871 1.00 0.00 C ATOM 207 O CYS A 142 5.769 -5.032 2.481 1.00 0.00 O ATOM 208 CB CYS A 142 5.097 -1.554 2.187 1.00 0.00 C ATOM 209 SG CYS A 142 5.174 -1.469 3.987 1.00 0.00 S ATOM 0 H CYS A 142 5.539 -2.198 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 142 6.810 -2.815 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.489 -0.634 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.060 -1.644 1.862 1.00 0.00 H new ATOM 214 N THR A 143 3.958 -4.287 1.335 1.00 0.00 N ATOM 215 CA THR A 143 3.193 -5.563 1.398 1.00 0.00 C ATOM 216 C THR A 143 3.515 -6.348 0.091 1.00 0.00 C ATOM 217 O THR A 143 3.002 -6.025 -0.986 1.00 0.00 O ATOM 218 CB THR A 143 1.673 -5.262 1.584 1.00 0.00 C ATOM 219 OG1 THR A 143 1.471 -4.503 2.772 1.00 0.00 O ATOM 220 CG2 THR A 143 0.799 -6.522 1.715 1.00 0.00 C ATOM 0 H THR A 143 3.464 -3.539 0.848 1.00 0.00 H new ATOM 0 HA THR A 143 3.478 -6.176 2.253 1.00 0.00 H new ATOM 0 HB THR A 143 1.376 -4.724 0.684 1.00 0.00 H new ATOM 0 HG1 THR A 143 0.512 -4.452 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 143 -0.244 -6.230 1.841 1.00 0.00 H new ATOM 0 HG22 THR A 143 0.899 -7.130 0.816 1.00 0.00 H new ATOM 0 HG23 THR A 143 1.121 -7.100 2.581 1.00 0.00 H new ATOM 228 N ASP A 144 4.386 -7.367 0.211 1.00 0.00 N ATOM 229 CA ASP A 144 4.858 -8.174 -0.945 1.00 0.00 C ATOM 230 C ASP A 144 5.106 -9.634 -0.496 1.00 0.00 C ATOM 231 O ASP A 144 4.532 -10.594 -1.010 1.00 0.00 O ATOM 232 CB ASP A 144 6.083 -7.520 -1.654 1.00 0.00 C ATOM 233 CG ASP A 144 7.366 -7.300 -0.829 1.00 0.00 C ATOM 234 OD1 ASP A 144 8.320 -8.077 -0.844 1.00 0.00 O ATOM 235 OD2 ASP A 144 7.318 -6.150 -0.084 1.00 0.00 O ATOM 236 OXT ASP A 144 6.024 -9.747 0.522 1.00 0.00 O ATOM 0 H ASP A 144 4.784 -7.658 1.104 1.00 0.00 H new ATOM 0 HA ASP A 144 4.078 -8.197 -1.706 1.00 0.00 H new ATOM 0 HB2 ASP A 144 6.341 -8.139 -2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 144 5.766 -6.552 -2.042 1.00 0.00 H new