USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 1 SER N :NH3+ -132:sc= 0.185 (180deg=0.0281) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0572 USER MOD Single : A 7 GLN : amide:sc= -0.109 K(o=-0.11,f=-0.8) USER MOD Single : A 9 MET CE :methyl -167:sc= -0.811 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.342 0.527 -5.094 1.00 0.00 N ATOM 2 CA SER A 1 4.564 1.995 -5.231 1.00 0.00 C ATOM 3 C SER A 1 5.347 2.527 -4.027 1.00 0.00 C ATOM 4 O SER A 1 5.826 1.771 -3.204 1.00 0.00 O ATOM 5 CB SER A 1 3.164 2.606 -5.274 1.00 0.00 C ATOM 6 OG SER A 1 2.424 2.161 -4.145 1.00 0.00 O ATOM 0 H1 SER A 1 4.595 0.053 -5.985 1.00 0.00 H new ATOM 0 H2 SER A 1 4.935 0.157 -4.324 1.00 0.00 H new ATOM 0 H3 SER A 1 3.341 0.346 -4.878 1.00 0.00 H new ATOM 0 HA SER A 1 5.143 2.243 -6.120 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.229 3.694 -5.275 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.656 2.316 -6.194 1.00 0.00 H new ATOM 0 HG SER A 1 1.526 2.552 -4.168 1.00 0.00 H new ATOM 14 N VAL A 2 5.479 3.823 -3.919 1.00 0.00 N ATOM 15 CA VAL A 2 6.232 4.405 -2.768 1.00 0.00 C ATOM 16 C VAL A 2 5.583 3.987 -1.443 1.00 0.00 C ATOM 17 O VAL A 2 6.261 3.701 -0.475 1.00 0.00 O ATOM 18 CB VAL A 2 6.148 5.923 -2.960 1.00 0.00 C ATOM 19 CG1 VAL A 2 4.685 6.371 -2.931 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.917 6.621 -1.836 1.00 0.00 C ATOM 0 H VAL A 2 5.099 4.503 -4.577 1.00 0.00 H new ATOM 0 HA VAL A 2 7.265 4.060 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 2 6.585 6.188 -3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.632 7.451 -3.068 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.137 5.876 -3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.242 6.105 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.858 7.701 -1.971 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.480 6.351 -0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.961 6.309 -1.861 1.00 0.00 H new ATOM 30 N ALA A 3 4.279 3.949 -1.395 1.00 0.00 N ATOM 31 CA ALA A 3 3.589 3.547 -0.134 1.00 0.00 C ATOM 32 C ALA A 3 3.892 2.080 0.189 1.00 0.00 C ATOM 33 O ALA A 3 3.773 1.647 1.319 1.00 0.00 O ATOM 34 CB ALA A 3 2.099 3.736 -0.416 1.00 0.00 C ATOM 0 H ALA A 3 3.661 4.179 -2.173 1.00 0.00 H new ATOM 0 HA ALA A 3 3.918 4.137 0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.524 3.460 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.905 4.780 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.804 3.104 -1.253 1.00 0.00 H new ATOM 40 N GLY A 4 4.286 1.315 -0.794 1.00 0.00 N ATOM 41 CA GLY A 4 4.599 -0.122 -0.544 1.00 0.00 C ATOM 42 C GLY A 4 5.792 -0.221 0.405 1.00 0.00 C ATOM 43 O GLY A 4 5.842 -1.079 1.265 1.00 0.00 O ATOM 0 H GLY A 4 4.405 1.623 -1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.734 -0.625 -0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.824 -0.626 -1.484 1.00 0.00 H new ATOM 47 N ARG A 5 6.750 0.653 0.259 1.00 0.00 N ATOM 48 CA ARG A 5 7.938 0.611 1.159 1.00 0.00 C ATOM 49 C ARG A 5 7.692 1.466 2.407 1.00 0.00 C ATOM 50 O ARG A 5 8.526 1.535 3.289 1.00 0.00 O ATOM 51 CB ARG A 5 9.088 1.186 0.333 1.00 0.00 C ATOM 52 CG ARG A 5 9.728 0.071 -0.496 1.00 0.00 C ATOM 53 CD ARG A 5 11.213 0.380 -0.708 1.00 0.00 C ATOM 54 NE ARG A 5 11.878 -0.014 0.569 1.00 0.00 N ATOM 55 CZ ARG A 5 13.152 0.232 0.761 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.865 0.827 -0.160 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.715 -0.121 1.885 1.00 0.00 N ATOM 0 H ARG A 5 6.762 1.393 -0.443 1.00 0.00 H new ATOM 0 HA ARG A 5 8.153 -0.400 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.720 1.975 -0.322 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.831 1.638 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.614 -0.886 0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.223 -0.017 -1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.616 -0.181 -1.552 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.369 1.437 -0.924 1.00 0.00 H new ATOM 0 HE ARG A 5 11.337 -0.478 1.298 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.431 1.106 -1.040 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.855 1.013 0.002 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.164 -0.585 2.607 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.705 0.067 2.041 1.00 0.00 H new ATOM 71 N ALA A 6 6.554 2.112 2.495 1.00 0.00 N ATOM 72 CA ALA A 6 6.260 2.951 3.697 1.00 0.00 C ATOM 73 C ALA A 6 6.480 2.122 4.964 1.00 0.00 C ATOM 74 O ALA A 6 6.919 2.622 5.982 1.00 0.00 O ATOM 75 CB ALA A 6 4.789 3.344 3.558 1.00 0.00 C ATOM 0 H ALA A 6 5.819 2.094 1.788 1.00 0.00 H new ATOM 0 HA ALA A 6 6.904 3.828 3.766 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.496 3.963 4.406 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.648 3.904 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.173 2.445 3.536 1.00 0.00 H new ATOM 81 N GLN A 7 6.194 0.851 4.894 1.00 0.00 N ATOM 82 CA GLN A 7 6.397 -0.035 6.074 1.00 0.00 C ATOM 83 C GLN A 7 7.517 -1.041 5.778 1.00 0.00 C ATOM 84 O GLN A 7 8.092 -1.624 6.676 1.00 0.00 O ATOM 85 CB GLN A 7 5.060 -0.753 6.277 1.00 0.00 C ATOM 86 CG GLN A 7 4.670 -1.502 4.998 1.00 0.00 C ATOM 87 CD GLN A 7 3.580 -0.722 4.261 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.520 -0.476 4.801 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.796 -0.319 3.038 1.00 0.00 N ATOM 0 H GLN A 7 5.826 0.386 4.064 1.00 0.00 H new ATOM 0 HA GLN A 7 6.689 0.519 6.966 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.136 -1.452 7.110 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.286 -0.031 6.537 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.542 -1.624 4.355 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.313 -2.502 5.244 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.685 -0.525 2.583 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.075 0.201 2.538 1.00 0.00 H new ATOM 98 N GLY A 8 7.831 -1.246 4.523 1.00 0.00 N ATOM 99 CA GLY A 8 8.914 -2.206 4.166 1.00 0.00 C ATOM 100 C GLY A 8 8.302 -3.464 3.546 1.00 0.00 C ATOM 101 O GLY A 8 8.847 -4.546 3.651 1.00 0.00 O ATOM 0 H GLY A 8 7.381 -0.788 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.607 -1.743 3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.488 -2.469 5.054 1.00 0.00 H new ATOM 105 N MET A 9 7.174 -3.330 2.899 1.00 0.00 N ATOM 106 CA MET A 9 6.525 -4.520 2.267 1.00 0.00 C ATOM 107 C MET A 9 5.308 -4.084 1.445 1.00 0.00 C ATOM 108 O MET A 9 4.608 -3.161 1.808 1.00 0.00 O ATOM 109 CB MET A 9 6.093 -5.414 3.434 1.00 0.00 C ATOM 110 CG MET A 9 5.147 -4.644 4.357 1.00 0.00 C ATOM 111 SD MET A 9 4.427 -5.781 5.568 1.00 0.00 S ATOM 112 CE MET A 9 3.957 -4.539 6.797 1.00 0.00 C ATOM 0 H MET A 9 6.673 -2.449 2.780 1.00 0.00 H new ATOM 0 HA MET A 9 7.199 -5.041 1.587 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.598 -6.308 3.055 1.00 0.00 H new ATOM 0 HB3 MET A 9 6.968 -5.747 3.992 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.688 -3.847 4.867 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.358 -4.170 3.773 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.701 -5.033 7.734 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.791 -3.857 6.963 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.096 -3.977 6.436 1.00 0.00 H new HETATM 122 N NH2 A 10 5.025 -4.719 0.341 1.00 0.00 N TER 125 NH2 A 10