USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 1 ALA N :NH3+ 130:sc= 0.0342 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.489 -0.472 4.169 1.00 0.00 N ATOM 2 CA ALA A 1 7.361 -0.205 2.706 1.00 0.00 C ATOM 3 C ALA A 1 5.894 0.033 2.338 1.00 0.00 C ATOM 4 O ALA A 1 4.996 -0.512 2.948 1.00 0.00 O ATOM 5 CB ALA A 1 7.890 -1.466 2.026 1.00 0.00 C ATOM 0 H1 ALA A 1 8.055 -1.332 4.317 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.958 0.334 4.629 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.544 -0.604 4.582 1.00 0.00 H new ATOM 0 HA ALA A 1 7.912 0.684 2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.829 -1.349 0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.928 -1.627 2.316 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.290 -2.323 2.332 1.00 0.00 H new ATOM 13 N CYS A 2 5.646 0.834 1.339 1.00 0.00 N ATOM 14 CA CYS A 2 4.238 1.108 0.931 1.00 0.00 C ATOM 15 C CYS A 2 4.120 1.050 -0.585 1.00 0.00 C ATOM 16 O CYS A 2 4.246 2.050 -1.271 1.00 0.00 O ATOM 17 CB CYS A 2 3.927 2.515 1.475 1.00 0.00 C ATOM 18 SG CYS A 2 2.487 3.278 0.640 1.00 0.00 S ATOM 0 H CYS A 2 6.358 1.312 0.786 1.00 0.00 H new ATOM 0 HA CYS A 2 3.533 0.375 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.733 2.454 2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.800 3.154 1.345 1.00 0.00 H new ATOM 23 N ASP A 3 3.829 -0.113 -1.104 1.00 0.00 N ATOM 24 CA ASP A 3 3.659 -0.228 -2.568 1.00 0.00 C ATOM 25 C ASP A 3 2.165 -0.091 -2.810 1.00 0.00 C ATOM 26 O ASP A 3 1.724 0.712 -3.600 1.00 0.00 O ATOM 27 CB ASP A 3 4.183 -1.628 -2.971 1.00 0.00 C ATOM 28 CG ASP A 3 3.580 -2.726 -2.082 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.887 -2.746 -0.901 1.00 0.00 O ATOM 30 OD2 ASP A 3 2.840 -3.541 -2.607 1.00 0.00 O ATOM 0 H ASP A 3 3.704 -0.977 -0.577 1.00 0.00 H new ATOM 0 HA ASP A 3 4.198 0.521 -3.149 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.936 -1.825 -4.014 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.270 -1.649 -2.892 1.00 0.00 H new ATOM 35 N CYS A 4 1.384 -0.821 -2.075 1.00 0.00 N ATOM 36 CA CYS A 4 -0.090 -0.688 -2.171 1.00 0.00 C ATOM 37 C CYS A 4 -0.750 -1.421 -0.985 1.00 0.00 C ATOM 38 O CYS A 4 -1.737 -2.106 -1.153 1.00 0.00 O ATOM 39 CB CYS A 4 -0.452 -1.269 -3.523 1.00 0.00 C ATOM 40 SG CYS A 4 -0.157 -3.049 -3.548 1.00 0.00 S ATOM 0 H CYS A 4 1.709 -1.515 -1.401 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.445 0.341 -2.107 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.500 -1.065 -3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.138 -0.786 -4.302 1.00 0.00 H new ATOM 45 N ARG A 5 -0.188 -1.334 0.197 1.00 0.00 N ATOM 46 CA ARG A 5 -0.785 -2.089 1.349 1.00 0.00 C ATOM 47 C ARG A 5 -0.587 -1.378 2.694 1.00 0.00 C ATOM 48 O ARG A 5 -1.459 -1.389 3.539 1.00 0.00 O ATOM 49 CB ARG A 5 -0.048 -3.432 1.362 1.00 0.00 C ATOM 50 CG ARG A 5 -0.676 -4.381 0.336 1.00 0.00 C ATOM 51 CD ARG A 5 -0.838 -5.773 0.954 1.00 0.00 C ATOM 52 NE ARG A 5 0.516 -6.384 0.884 1.00 0.00 N ATOM 53 CZ ARG A 5 1.382 -6.177 1.839 1.00 0.00 C ATOM 54 NH1 ARG A 5 1.099 -6.531 3.063 1.00 0.00 N ATOM 55 NH2 ARG A 5 2.522 -5.600 1.574 1.00 0.00 N ATOM 0 H ARG A 5 0.643 -0.784 0.414 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.863 -2.185 1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.007 -3.280 1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.097 -3.874 2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.646 -3.998 0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.048 -4.438 -0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.190 -5.709 1.984 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.568 -6.367 0.404 1.00 0.00 H new ATOM 0 HE ARG A 5 0.769 -6.967 0.086 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.202 -6.969 3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.775 -6.370 3.810 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.737 -5.310 0.620 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.198 -5.439 2.321 1.00 0.00 H new ATOM 69 N GLY A 6 0.540 -0.768 2.900 1.00 0.00 N ATOM 70 CA GLY A 6 0.791 -0.073 4.204 1.00 0.00 C ATOM 71 C GLY A 6 -0.070 1.191 4.246 1.00 0.00 C ATOM 72 O GLY A 6 -1.230 1.148 4.610 1.00 0.00 O ATOM 0 H GLY A 6 1.304 -0.716 2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.543 -0.729 5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.846 0.182 4.302 1.00 0.00 H new ATOM 76 N ASP A 7 0.471 2.310 3.844 1.00 0.00 N ATOM 77 CA ASP A 7 -0.341 3.561 3.824 1.00 0.00 C ATOM 78 C ASP A 7 -0.815 3.786 2.388 1.00 0.00 C ATOM 79 O ASP A 7 -1.025 4.895 1.939 1.00 0.00 O ATOM 80 CB ASP A 7 0.591 4.685 4.296 1.00 0.00 C ATOM 81 CG ASP A 7 1.809 4.776 3.378 1.00 0.00 C ATOM 82 OD1 ASP A 7 2.789 4.109 3.661 1.00 0.00 O ATOM 83 OD2 ASP A 7 1.743 5.518 2.412 1.00 0.00 O ATOM 0 H ASP A 7 1.436 2.412 3.530 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.219 3.518 4.469 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.056 5.635 4.299 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.911 4.496 5.321 1.00 0.00 H new ATOM 88 N CYS A 8 -0.997 2.700 1.677 1.00 0.00 N ATOM 89 CA CYS A 8 -1.478 2.749 0.269 1.00 0.00 C ATOM 90 C CYS A 8 -2.386 1.527 0.064 1.00 0.00 C ATOM 91 O CYS A 8 -2.409 0.641 0.893 1.00 0.00 O ATOM 92 CB CYS A 8 -0.222 2.702 -0.628 1.00 0.00 C ATOM 93 SG CYS A 8 1.149 1.814 0.201 1.00 0.00 S ATOM 0 H CYS A 8 -0.826 1.758 2.028 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.048 3.646 0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.462 2.208 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.093 3.717 -0.872 1.00 0.00 H new ATOM 98 N PHE A 9 -3.162 1.470 -0.986 1.00 0.00 N ATOM 99 CA PHE A 9 -4.075 0.288 -1.146 1.00 0.00 C ATOM 100 C PHE A 9 -4.089 -0.245 -2.583 1.00 0.00 C ATOM 101 O PHE A 9 -4.478 0.440 -3.513 1.00 0.00 O ATOM 102 CB PHE A 9 -5.469 0.789 -0.741 1.00 0.00 C ATOM 103 CG PHE A 9 -5.871 1.978 -1.590 1.00 0.00 C ATOM 104 CD1 PHE A 9 -5.395 3.256 -1.277 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.732 1.801 -2.681 1.00 0.00 C ATOM 106 CE1 PHE A 9 -5.774 4.356 -2.057 1.00 0.00 C ATOM 107 CE2 PHE A 9 -7.112 2.901 -3.460 1.00 0.00 C ATOM 108 CZ PHE A 9 -6.635 4.179 -3.147 1.00 0.00 C ATOM 0 H PHE A 9 -3.208 2.170 -1.727 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.739 -0.545 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.198 -0.012 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.470 1.069 0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.735 3.394 -0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.103 0.816 -2.921 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.402 5.341 -1.818 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.773 2.763 -4.303 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.931 5.028 -3.746 1.00 0.00 H new ATOM 118 N CYS A 10 -3.666 -1.476 -2.762 1.00 0.00 N ATOM 119 CA CYS A 10 -3.640 -2.073 -4.132 1.00 0.00 C ATOM 120 C CYS A 10 -5.059 -2.132 -4.711 1.00 0.00 C ATOM 121 O CYS A 10 -5.247 -2.230 -5.906 1.00 0.00 O ATOM 122 CB CYS A 10 -3.112 -3.502 -3.928 1.00 0.00 C ATOM 123 SG CYS A 10 -1.558 -3.728 -4.824 1.00 0.00 S ATOM 0 H CYS A 10 -3.338 -2.091 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.027 -1.491 -4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.959 -3.693 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.850 -4.224 -4.278 1.00 0.00 H new ATOM 128 N GLY A 11 -6.047 -2.037 -3.879 1.00 0.00 N ATOM 129 CA GLY A 11 -7.458 -2.055 -4.376 1.00 0.00 C ATOM 130 C GLY A 11 -8.059 -3.444 -4.161 1.00 0.00 C ATOM 131 O GLY A 11 -7.639 -4.109 -3.231 1.00 0.00 O ATOM 132 OXT GLY A 11 -8.930 -3.818 -4.931 1.00 0.00 O ATOM 0 H GLY A 11 -5.947 -1.947 -2.868 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.049 -1.306 -3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.485 -1.796 -5.434 1.00 0.00 H new TER 136 GLY A 11