USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 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 Set 1.1: A 1 ASP N :NH3+ -169:sc= 0.865 (180deg=-0.0665) USER MOD Set 1.2: A 5 SER OG : rot -130:sc= -4.42! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.406 3.333 5.302 1.00 0.00 N ATOM 2 CA ASP A 1 -1.249 3.473 4.435 1.00 0.00 C ATOM 3 C ASP A 1 -1.701 3.977 3.066 1.00 0.00 C ATOM 4 O ASP A 1 -2.898 4.110 2.813 1.00 0.00 O ATOM 5 CB ASP A 1 -0.544 2.131 4.235 1.00 0.00 C ATOM 6 CG ASP A 1 -0.455 1.254 5.487 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.206 1.830 6.567 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.638 0.027 5.334 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.090 3.172 6.280 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.977 4.201 5.261 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.980 2.525 4.987 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.560 4.175 4.904 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.067 1.575 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.465 2.319 3.869 1.00 0.00 H new ATOM 13 N ARG A 2 -0.721 4.248 2.216 1.00 0.00 N ATOM 14 CA ARG A 2 -1.004 4.735 0.877 1.00 0.00 C ATOM 15 C ARG A 2 -0.666 3.663 -0.162 1.00 0.00 C ATOM 16 O ARG A 2 -1.560 2.999 -0.686 1.00 0.00 O ATOM 17 CB ARG A 2 -0.201 6.002 0.570 1.00 0.00 C ATOM 18 CG ARG A 2 -0.444 6.471 -0.866 1.00 0.00 C ATOM 19 CD ARG A 2 0.841 6.386 -1.694 1.00 0.00 C ATOM 20 NE ARG A 2 1.895 7.222 -1.080 1.00 0.00 N ATOM 21 CZ ARG A 2 2.942 7.723 -1.751 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.079 7.475 -3.058 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.850 8.472 -1.110 1.00 0.00 N ATOM 0 H ARG A 2 0.271 4.139 2.429 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.067 4.970 0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.481 6.792 1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.861 5.808 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.219 5.858 -1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.810 7.498 -0.860 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.176 5.351 -1.755 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.649 6.719 -2.714 1.00 0.00 H new ATOM 0 HE ARG A 2 1.821 7.430 -0.084 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.387 6.905 -3.544 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.875 7.856 -3.569 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.744 8.660 -0.113 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.647 8.854 -1.619 1.00 0.00 H new ATOM 37 N LEU A 3 0.624 3.527 -0.427 1.00 0.00 N ATOM 38 CA LEU A 3 1.090 2.546 -1.392 1.00 0.00 C ATOM 39 C LEU A 3 1.042 1.153 -0.763 1.00 0.00 C ATOM 40 O LEU A 3 0.800 0.163 -1.453 1.00 0.00 O ATOM 41 CB LEU A 3 2.472 2.933 -1.925 1.00 0.00 C ATOM 42 CG LEU A 3 3.491 1.796 -2.033 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.954 1.341 -0.647 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.932 0.637 -2.860 1.00 0.00 C ATOM 0 H LEU A 3 1.362 4.080 0.010 1.00 0.00 H new ATOM 0 HA LEU A 3 0.432 2.526 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.347 3.378 -2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.886 3.706 -1.277 1.00 0.00 H new ATOM 0 HG LEU A 3 4.369 2.172 -2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.677 0.533 -0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.418 2.178 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.096 0.988 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.675 -0.158 -2.922 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.029 0.253 -2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.693 0.988 -3.864 1.00 0.00 H new ATOM 56 N TYR A 4 1.274 1.120 0.541 1.00 0.00 N ATOM 57 CA TYR A 4 1.259 -0.136 1.272 1.00 0.00 C ATOM 58 C TYR A 4 -0.163 -0.502 1.706 1.00 0.00 C ATOM 59 O TYR A 4 -0.393 -1.588 2.233 1.00 0.00 O ATOM 60 CB TYR A 4 2.117 0.089 2.519 1.00 0.00 C ATOM 61 CG TYR A 4 3.364 0.942 2.269 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.269 2.319 2.266 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.582 0.333 2.047 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.442 3.121 2.031 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.754 1.135 1.811 1.00 0.00 C ATOM 66 CZ TYR A 4 5.627 2.489 1.816 1.00 0.00 C ATOM 67 OH TYR A 4 6.734 3.247 1.594 1.00 0.00 O ATOM 0 H TYR A 4 1.473 1.943 1.110 1.00 0.00 H new ATOM 0 HA TYR A 4 1.634 -0.946 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.508 0.569 3.285 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.424 -0.879 2.916 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.315 2.795 2.440 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.656 -0.744 2.050 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.382 4.199 2.026 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.713 0.671 1.634 1.00 0.00 H new ATOM 0 HH TYR A 4 7.509 2.663 1.457 1.00 0.00 H new ATOM 77 N SER A 5 -1.076 0.426 1.467 1.00 0.00 N ATOM 78 CA SER A 5 -2.469 0.216 1.826 1.00 0.00 C ATOM 79 C SER A 5 -3.186 -0.556 0.717 1.00 0.00 C ATOM 80 O SER A 5 -4.381 -0.827 0.815 1.00 0.00 O ATOM 81 CB SER A 5 -3.177 1.546 2.088 1.00 0.00 C ATOM 82 OG SER A 5 -3.250 1.848 3.479 1.00 0.00 O ATOM 0 H SER A 5 -0.879 1.326 1.029 1.00 0.00 H new ATOM 0 HA SER A 5 -2.499 -0.369 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.648 2.346 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.184 1.509 1.672 1.00 0.00 H new ATOM 0 HG SER A 5 -4.171 2.087 3.714 1.00 0.00 H new ATOM 88 N PHE A 6 -2.423 -0.891 -0.314 1.00 0.00 N ATOM 89 CA PHE A 6 -2.970 -1.627 -1.441 1.00 0.00 C ATOM 90 C PHE A 6 -2.982 -3.130 -1.160 1.00 0.00 C ATOM 91 O PHE A 6 -2.358 -3.906 -1.882 1.00 0.00 O ATOM 92 CB PHE A 6 -2.057 -1.351 -2.640 1.00 0.00 C ATOM 93 CG PHE A 6 -0.597 -1.751 -2.417 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.224 -2.332 -1.246 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.325 -1.522 -3.388 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.131 -2.703 -1.038 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.681 -1.893 -3.181 1.00 0.00 C ATOM 98 CZ PHE A 6 2.055 -2.475 -2.009 1.00 0.00 C ATOM 0 H PHE A 6 -1.431 -0.666 -0.392 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.996 -1.312 -1.629 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.441 -1.888 -3.507 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.099 -0.288 -2.878 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.958 -2.511 -0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.028 -1.058 -4.317 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.427 -3.166 -0.109 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.414 -1.713 -3.953 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.086 -2.756 -1.850 1.00 0.00 H new ATOM 108 N GLY A 7 -3.698 -3.498 -0.109 1.00 0.00 N ATOM 109 CA GLY A 7 -3.800 -4.894 0.277 1.00 0.00 C ATOM 110 C GLY A 7 -2.482 -5.397 0.870 1.00 0.00 C ATOM 111 O GLY A 7 -2.457 -5.910 1.988 1.00 0.00 O ATOM 0 H GLY A 7 -4.214 -2.852 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.601 -5.016 1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.066 -5.497 -0.592 1.00 0.00 H new ATOM 115 N LEU A 8 -1.420 -5.231 0.097 1.00 0.00 N ATOM 116 CA LEU A 8 -0.101 -5.660 0.534 1.00 0.00 C ATOM 117 C LEU A 8 0.462 -4.639 1.523 1.00 0.00 C ATOM 118 O LEU A 8 -0.293 -3.918 2.173 1.00 0.00 O ATOM 119 CB LEU A 8 0.805 -5.914 -0.673 1.00 0.00 C ATOM 120 CG LEU A 8 0.103 -6.364 -1.956 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.257 -5.318 -3.061 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.602 -7.741 -2.397 1.00 0.00 C ATOM 0 H LEU A 8 -1.445 -4.805 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.165 -6.611 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.357 -4.999 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.538 -6.672 -0.399 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.963 -6.458 -1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.251 -5.663 -3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.183 -4.376 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.315 -5.169 -3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.088 -8.039 -3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.675 -7.697 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.399 -8.470 -1.613 1.00 0.00 H new HETATM 134 N NH2 A 9 1.783 -4.609 1.605 1.00 0.00 N TER 137 NH2 A 9