USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, 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 9 THR OG1 : rot 180:sc= -0.509 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.112 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= 0.304 (180deg=0.213) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.668 6.292 -3.775 1.00 0.00 N ATOM 77 CA CYS A 7 2.958 4.984 -3.864 1.00 0.00 C ATOM 78 C CYS A 7 1.966 4.998 -5.031 1.00 0.00 C ATOM 79 O CYS A 7 1.729 6.020 -5.644 1.00 0.00 O ATOM 80 CB CYS A 7 2.219 4.845 -2.532 1.00 0.00 C ATOM 81 SG CYS A 7 3.416 4.618 -1.191 1.00 0.00 S ATOM 0 HA CYS A 7 3.641 4.153 -4.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.614 5.733 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.536 3.996 -2.571 1.00 0.00 H new ATOM 86 N ALA A 8 1.386 3.872 -5.344 1.00 0.00 N ATOM 87 CA ALA A 8 0.413 3.826 -6.473 1.00 0.00 C ATOM 88 C ALA A 8 -0.949 4.369 -6.024 1.00 0.00 C ATOM 89 O ALA A 8 -1.082 4.924 -4.952 1.00 0.00 O ATOM 90 CB ALA A 8 0.309 2.348 -6.852 1.00 0.00 C ATOM 0 H ALA A 8 1.543 2.983 -4.868 1.00 0.00 H new ATOM 0 HA ALA A 8 0.732 4.438 -7.317 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.391 2.233 -7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.290 1.980 -7.153 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.045 1.776 -5.994 1.00 0.00 H new ATOM 96 N THR A 9 -1.953 4.218 -6.843 1.00 0.00 N ATOM 97 CA THR A 9 -3.312 4.731 -6.482 1.00 0.00 C ATOM 98 C THR A 9 -3.625 4.481 -5.000 1.00 0.00 C ATOM 99 O THR A 9 -3.223 5.238 -4.138 1.00 0.00 O ATOM 100 CB THR A 9 -4.285 3.960 -7.384 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.584 3.998 -6.809 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.832 2.503 -7.524 1.00 0.00 C ATOM 0 H THR A 9 -1.894 3.759 -7.752 1.00 0.00 H new ATOM 0 HA THR A 9 -3.387 5.809 -6.628 1.00 0.00 H new ATOM 0 HB THR A 9 -4.302 4.422 -8.371 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.210 3.508 -7.382 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.530 1.965 -8.166 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.836 2.473 -7.965 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.808 2.033 -6.541 1.00 0.00 H new ATOM 110 N GLY A 10 -4.348 3.437 -4.690 1.00 0.00 N ATOM 111 CA GLY A 10 -4.684 3.159 -3.264 1.00 0.00 C ATOM 112 C GLY A 10 -3.609 2.260 -2.654 1.00 0.00 C ATOM 113 O GLY A 10 -3.897 1.206 -2.126 1.00 0.00 O ATOM 0 H GLY A 10 -4.720 2.766 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.752 4.093 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.659 2.676 -3.196 1.00 0.00 H new ATOM 117 N PHE A 11 -2.373 2.674 -2.725 1.00 0.00 N ATOM 118 CA PHE A 11 -1.266 1.877 -2.172 1.00 0.00 C ATOM 119 C PHE A 11 -0.903 2.415 -0.784 1.00 0.00 C ATOM 120 O PHE A 11 -0.520 3.559 -0.635 1.00 0.00 O ATOM 121 CB PHE A 11 -0.144 2.164 -3.156 1.00 0.00 C ATOM 122 CG PHE A 11 0.054 1.018 -4.131 1.00 0.00 C ATOM 123 CD1 PHE A 11 -0.991 0.614 -4.973 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.299 0.382 -4.223 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.788 -0.418 -5.900 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.498 -0.653 -5.144 1.00 0.00 C ATOM 127 CZ PHE A 11 0.454 -1.052 -5.983 1.00 0.00 C ATOM 0 H PHE A 11 -2.088 3.554 -3.156 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.485 0.815 -2.057 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.369 3.077 -3.708 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.782 2.341 -2.610 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.954 1.098 -4.908 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.109 0.692 -3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.594 -0.723 -6.551 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.458 -1.143 -5.206 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.607 -1.850 -6.695 1.00 0.00 H new ATOM 137 N MET A 12 -1.027 1.611 0.234 1.00 0.00 N ATOM 138 CA MET A 12 -0.698 2.092 1.605 1.00 0.00 C ATOM 139 C MET A 12 0.702 1.627 2.010 1.00 0.00 C ATOM 140 O MET A 12 1.021 0.456 1.952 1.00 0.00 O ATOM 141 CB MET A 12 -1.759 1.462 2.508 1.00 0.00 C ATOM 142 CG MET A 12 -1.415 1.736 3.973 1.00 0.00 C ATOM 143 SD MET A 12 -2.338 3.181 4.550 1.00 0.00 S ATOM 144 CE MET A 12 -3.657 2.279 5.398 1.00 0.00 C ATOM 0 H MET A 12 -1.342 0.642 0.177 1.00 0.00 H new ATOM 0 HA MET A 12 -0.698 3.180 1.673 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.741 1.871 2.272 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.810 0.388 2.331 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.660 0.867 4.584 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.344 1.909 4.080 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.357 2.988 5.839 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.183 1.646 4.683 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.226 1.658 6.184 1.00 0.00 H new ATOM 154 N ARG A 13 1.539 2.538 2.422 1.00 0.00 N ATOM 155 CA ARG A 13 2.918 2.152 2.832 1.00 0.00 C ATOM 156 C ARG A 13 2.863 1.011 3.850 1.00 0.00 C ATOM 157 O ARG A 13 2.278 1.138 4.908 1.00 0.00 O ATOM 158 CB ARG A 13 3.510 3.411 3.463 1.00 0.00 C ATOM 159 CG ARG A 13 4.095 4.299 2.366 1.00 0.00 C ATOM 160 CD ARG A 13 5.619 4.320 2.488 1.00 0.00 C ATOM 161 NE ARG A 13 6.022 5.669 2.010 1.00 0.00 N ATOM 162 CZ ARG A 13 7.280 5.936 1.785 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.206 5.088 2.148 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.614 7.052 1.198 1.00 0.00 N ATOM 0 H ARG A 13 1.328 3.533 2.493 1.00 0.00 H new ATOM 0 HA ARG A 13 3.518 1.799 1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.740 3.952 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.285 3.142 4.181 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.803 3.924 1.385 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.698 5.311 2.452 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.935 4.155 3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.075 3.535 1.885 1.00 0.00 H new ATOM 0 HE ARG A 13 5.314 6.387 1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.946 4.215 2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.188 5.299 1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.893 7.715 0.915 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.597 7.261 1.022 1.00 0.00 H new ATOM 178 N THR A 14 3.464 -0.103 3.538 1.00 0.00 N ATOM 179 CA THR A 14 3.441 -1.251 4.485 1.00 0.00 C ATOM 180 C THR A 14 4.635 -1.177 5.439 1.00 0.00 C ATOM 181 O THR A 14 5.702 -0.718 5.079 1.00 0.00 O ATOM 182 CB THR A 14 3.536 -2.495 3.601 1.00 0.00 C ATOM 183 OG1 THR A 14 4.166 -2.154 2.375 1.00 0.00 O ATOM 184 CG2 THR A 14 2.131 -3.032 3.324 1.00 0.00 C ATOM 0 H THR A 14 3.970 -0.268 2.668 1.00 0.00 H new ATOM 0 HA THR A 14 2.543 -1.257 5.103 1.00 0.00 H new ATOM 0 HB THR A 14 4.122 -3.261 4.109 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.229 -2.950 1.807 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.198 -3.919 2.694 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.649 -3.292 4.266 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.544 -2.268 2.814 1.00 0.00 H new ATOM 192 N ALA A 15 4.459 -1.623 6.654 1.00 0.00 N ATOM 193 CA ALA A 15 5.576 -1.580 7.641 1.00 0.00 C ATOM 194 C ALA A 15 6.886 -2.024 6.985 1.00 0.00 C ATOM 195 O ALA A 15 7.960 -1.649 7.410 1.00 0.00 O ATOM 196 CB ALA A 15 5.168 -2.560 8.742 1.00 0.00 C ATOM 0 H ALA A 15 3.586 -2.017 7.006 1.00 0.00 H new ATOM 0 HA ALA A 15 5.744 -0.575 8.029 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.941 -2.587 9.510 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.226 -2.237 9.186 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.046 -3.556 8.316 1.00 0.00 H new ATOM 202 N ASP A 16 6.810 -2.815 5.951 1.00 0.00 N ATOM 203 CA ASP A 16 8.056 -3.272 5.275 1.00 0.00 C ATOM 204 C ASP A 16 8.719 -2.093 4.557 1.00 0.00 C ATOM 205 O ASP A 16 9.819 -2.198 4.053 1.00 0.00 O ATOM 206 CB ASP A 16 7.600 -4.328 4.267 1.00 0.00 C ATOM 207 CG ASP A 16 7.901 -5.724 4.818 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.029 -6.165 4.674 1.00 0.00 O ATOM 209 OD2 ASP A 16 6.998 -6.327 5.373 1.00 0.00 O ATOM 0 H ASP A 16 5.941 -3.164 5.546 1.00 0.00 H new ATOM 0 HA ASP A 16 8.787 -3.674 5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.532 -4.224 4.074 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.112 -4.183 3.316 1.00 0.00 H new ATOM 214 N GLY A 17 8.053 -0.971 4.509 1.00 0.00 N ATOM 215 CA GLY A 17 8.640 0.215 3.826 1.00 0.00 C ATOM 216 C GLY A 17 8.335 0.137 2.333 1.00 0.00 C ATOM 217 O GLY A 17 9.202 0.321 1.501 1.00 0.00 O ATOM 0 H GLY A 17 7.128 -0.825 4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.228 1.132 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.717 0.246 3.988 1.00 0.00 H new ATOM 221 N ARG A 18 7.110 -0.142 1.984 1.00 0.00 N ATOM 222 CA ARG A 18 6.756 -0.237 0.540 1.00 0.00 C ATOM 223 C ARG A 18 5.301 0.176 0.310 1.00 0.00 C ATOM 224 O ARG A 18 4.496 0.190 1.219 1.00 0.00 O ATOM 225 CB ARG A 18 6.951 -1.710 0.186 1.00 0.00 C ATOM 226 CG ARG A 18 8.446 -2.025 0.112 1.00 0.00 C ATOM 227 CD ARG A 18 9.075 -1.249 -1.046 1.00 0.00 C ATOM 228 NE ARG A 18 9.552 -2.293 -1.993 1.00 0.00 N ATOM 229 CZ ARG A 18 9.523 -2.071 -3.278 1.00 0.00 C ATOM 230 NH1 ARG A 18 8.393 -1.791 -3.867 1.00 0.00 N ATOM 231 NH2 ARG A 18 10.624 -2.131 -3.975 1.00 0.00 N ATOM 0 H ARG A 18 6.341 -0.308 2.633 1.00 0.00 H new ATOM 0 HA ARG A 18 7.369 0.423 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.472 -2.341 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.474 -1.931 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.932 -1.756 1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.596 -3.095 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.349 -0.588 -1.519 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.898 -0.623 -0.701 1.00 0.00 H new ATOM 0 HE ARG A 18 9.902 -3.183 -1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.532 -1.746 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.371 -1.617 -4.872 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.507 -2.352 -3.515 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.602 -1.957 -4.980 1.00 0.00 H new ATOM 245 N CYS A 19 4.963 0.507 -0.905 1.00 0.00 N ATOM 246 CA CYS A 19 3.569 0.916 -1.218 1.00 0.00 C ATOM 247 C CYS A 19 2.740 -0.312 -1.606 1.00 0.00 C ATOM 248 O CYS A 19 3.025 -0.981 -2.580 1.00 0.00 O ATOM 249 CB CYS A 19 3.728 1.861 -2.406 1.00 0.00 C ATOM 250 SG CYS A 19 4.742 3.277 -1.916 1.00 0.00 S ATOM 0 H CYS A 19 5.601 0.511 -1.701 1.00 0.00 H new ATOM 0 HA CYS A 19 3.056 1.385 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.194 1.338 -3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.750 2.201 -2.748 1.00 0.00 H new ATOM 255 N LYS A 20 1.717 -0.616 -0.855 1.00 0.00 N ATOM 256 CA LYS A 20 0.875 -1.802 -1.187 1.00 0.00 C ATOM 257 C LYS A 20 -0.588 -1.380 -1.357 1.00 0.00 C ATOM 258 O LYS A 20 -1.135 -0.696 -0.518 1.00 0.00 O ATOM 259 CB LYS A 20 1.031 -2.742 0.010 1.00 0.00 C ATOM 260 CG LYS A 20 0.290 -4.051 -0.266 1.00 0.00 C ATOM 261 CD LYS A 20 -1.121 -3.970 0.320 1.00 0.00 C ATOM 262 CE LYS A 20 -1.876 -5.266 0.020 1.00 0.00 C ATOM 263 NZ LYS A 20 -3.174 -5.131 0.738 1.00 0.00 N ATOM 0 H LYS A 20 1.427 -0.096 -0.027 1.00 0.00 H new ATOM 0 HA LYS A 20 1.176 -2.278 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.087 -2.942 0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.635 -2.271 0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.240 -4.234 -1.339 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.831 -4.888 0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.070 -3.808 1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.654 -3.120 -0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.029 -5.395 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.320 -6.136 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.645 -6.057 0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.002 -4.784 1.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.783 -4.457 0.231 1.00 0.00 H new ATOM 277 N PRO A 21 -1.175 -1.806 -2.442 1.00 0.00 N ATOM 278 CA PRO A 21 -2.586 -1.460 -2.725 1.00 0.00 C ATOM 279 C PRO A 21 -3.547 -2.207 -1.808 1.00 0.00 C ATOM 280 O PRO A 21 -3.387 -3.377 -1.520 1.00 0.00 O ATOM 281 CB PRO A 21 -2.777 -1.833 -4.187 1.00 0.00 C ATOM 282 CG PRO A 21 -1.703 -2.830 -4.494 1.00 0.00 C ATOM 283 CD PRO A 21 -0.592 -2.647 -3.489 1.00 0.00 C ATOM 0 HA PRO A 21 -2.800 -0.407 -2.542 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.766 -2.258 -4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.693 -0.956 -4.829 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.099 -3.844 -4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.328 -2.685 -5.507 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.258 -3.604 -3.088 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.277 -2.170 -3.942 1.00 0.00 H new ATOM 291 N THR A 22 -4.543 -1.510 -1.342 1.00 0.00 N ATOM 292 CA THR A 22 -5.544 -2.120 -0.426 1.00 0.00 C ATOM 293 C THR A 22 -6.409 -3.133 -1.182 1.00 0.00 C ATOM 294 O THR A 22 -6.951 -4.054 -0.604 1.00 0.00 O ATOM 295 CB THR A 22 -6.388 -0.936 0.058 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.288 -0.551 -0.973 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.476 0.247 0.404 1.00 0.00 C ATOM 0 H THR A 22 -4.708 -0.528 -1.561 1.00 0.00 H new ATOM 0 HA THR A 22 -5.083 -2.662 0.400 1.00 0.00 H new ATOM 0 HB THR A 22 -6.947 -1.230 0.947 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.831 0.205 -0.667 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.082 1.085 0.747 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.783 -0.046 1.192 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.914 0.544 -0.481 1.00 0.00 H new