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= 0.106 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.921 -2.811 2.595 1.00 0.00 N ATOM 2 CA ALA A 1 -4.719 -1.683 2.029 1.00 0.00 C ATOM 3 C ALA A 1 -3.949 -0.998 0.897 1.00 0.00 C ATOM 4 O ALA A 1 -2.896 -1.443 0.495 1.00 0.00 O ATOM 5 CB ALA A 1 -4.923 -0.715 3.194 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.511 -3.666 2.638 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.095 -2.991 1.989 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.600 -2.563 3.553 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.665 -2.024 1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.503 0.144 2.856 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.458 -1.221 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.954 -0.377 3.560 1.00 0.00 H new ATOM 13 N CYS A 2 -4.473 0.082 0.386 1.00 0.00 N ATOM 14 CA CYS A 2 -3.791 0.823 -0.716 1.00 0.00 C ATOM 15 C CYS A 2 -3.960 2.318 -0.476 1.00 0.00 C ATOM 16 O CYS A 2 -4.802 2.959 -1.074 1.00 0.00 O ATOM 17 CB CYS A 2 -4.513 0.397 -1.995 1.00 0.00 C ATOM 18 SG CYS A 2 -3.642 -1.001 -2.743 1.00 0.00 S ATOM 0 H CYS A 2 -5.358 0.489 0.689 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.724 0.611 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.542 0.119 -1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.555 1.230 -2.696 1.00 0.00 H new ATOM 23 N ASP A 3 -3.183 2.880 0.404 1.00 0.00 N ATOM 24 CA ASP A 3 -3.337 4.341 0.682 1.00 0.00 C ATOM 25 C ASP A 3 -1.987 5.031 0.734 1.00 0.00 C ATOM 26 O ASP A 3 -1.677 5.863 -0.092 1.00 0.00 O ATOM 27 CB ASP A 3 -4.038 4.414 2.038 1.00 0.00 C ATOM 28 CG ASP A 3 -5.508 4.021 1.875 1.00 0.00 C ATOM 29 OD1 ASP A 3 -6.306 4.896 1.581 1.00 0.00 O ATOM 30 OD2 ASP A 3 -5.811 2.852 2.047 1.00 0.00 O ATOM 0 H ASP A 3 -2.457 2.403 0.938 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.905 4.845 -0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.549 3.747 2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.963 5.423 2.444 1.00 0.00 H new ATOM 35 N CYS A 4 -1.192 4.692 1.697 1.00 0.00 N ATOM 36 CA CYS A 4 0.162 5.315 1.815 1.00 0.00 C ATOM 37 C CYS A 4 0.887 5.198 0.462 1.00 0.00 C ATOM 38 O CYS A 4 0.495 5.819 -0.506 1.00 0.00 O ATOM 39 CB CYS A 4 0.886 4.519 2.909 1.00 0.00 C ATOM 40 SG CYS A 4 -0.120 4.463 4.416 1.00 0.00 S ATOM 0 H CYS A 4 -1.415 4.006 2.418 1.00 0.00 H new ATOM 0 HA CYS A 4 0.123 6.374 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.086 3.506 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.851 4.978 3.124 1.00 0.00 H new ATOM 45 N ARG A 5 1.920 4.403 0.363 1.00 0.00 N ATOM 46 CA ARG A 5 2.602 4.267 -0.950 1.00 0.00 C ATOM 47 C ARG A 5 3.283 2.907 -1.040 1.00 0.00 C ATOM 48 O ARG A 5 2.794 1.988 -1.665 1.00 0.00 O ATOM 49 CB ARG A 5 3.624 5.408 -1.001 1.00 0.00 C ATOM 50 CG ARG A 5 2.976 6.651 -1.616 1.00 0.00 C ATOM 51 CD ARG A 5 3.920 7.259 -2.656 1.00 0.00 C ATOM 52 NE ARG A 5 3.072 8.194 -3.442 1.00 0.00 N ATOM 53 CZ ARG A 5 2.601 7.826 -4.601 1.00 0.00 C ATOM 54 NH1 ARG A 5 3.405 7.705 -5.621 1.00 0.00 N ATOM 55 NH2 ARG A 5 1.328 7.575 -4.740 1.00 0.00 N ATOM 0 H ARG A 5 2.314 3.851 1.125 1.00 0.00 H new ATOM 0 HA ARG A 5 1.908 4.327 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.984 5.632 0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.490 5.108 -1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.027 6.386 -2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.756 7.382 -0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.748 7.783 -2.179 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.354 6.489 -3.293 1.00 0.00 H new ATOM 0 HE ARG A 5 2.859 9.122 -3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.401 7.898 -5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.038 7.417 -6.528 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.700 7.667 -3.942 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.961 7.287 -5.647 1.00 0.00 H new ATOM 69 N GLY A 6 4.406 2.784 -0.405 1.00 0.00 N ATOM 70 CA GLY A 6 5.151 1.495 -0.415 1.00 0.00 C ATOM 71 C GLY A 6 4.925 0.768 0.913 1.00 0.00 C ATOM 72 O GLY A 6 5.568 -0.222 1.198 1.00 0.00 O ATOM 0 H GLY A 6 4.850 3.531 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.814 0.874 -1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.215 1.678 -0.566 1.00 0.00 H new ATOM 76 N ASP A 7 4.014 1.243 1.729 1.00 0.00 N ATOM 77 CA ASP A 7 3.761 0.563 3.035 1.00 0.00 C ATOM 78 C ASP A 7 2.313 0.094 3.119 1.00 0.00 C ATOM 79 O ASP A 7 2.040 -1.050 3.425 1.00 0.00 O ATOM 80 CB ASP A 7 4.062 1.616 4.102 1.00 0.00 C ATOM 81 CG ASP A 7 5.565 1.628 4.385 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.068 0.617 4.848 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.188 2.647 4.135 1.00 0.00 O ATOM 0 H ASP A 7 3.440 2.066 1.547 1.00 0.00 H new ATOM 0 HA ASP A 7 4.381 -0.325 3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.736 2.599 3.762 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.509 1.394 5.015 1.00 0.00 H new ATOM 88 N CYS A 8 1.386 0.951 2.822 1.00 0.00 N ATOM 89 CA CYS A 8 -0.038 0.532 2.850 1.00 0.00 C ATOM 90 C CYS A 8 -0.378 -0.075 1.490 1.00 0.00 C ATOM 91 O CYS A 8 -1.349 0.284 0.863 1.00 0.00 O ATOM 92 CB CYS A 8 -0.830 1.815 3.096 1.00 0.00 C ATOM 93 SG CYS A 8 -0.415 2.486 4.729 1.00 0.00 S ATOM 0 H CYS A 8 1.550 1.923 2.561 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.261 -0.210 3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.602 2.548 2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.899 1.611 3.037 1.00 0.00 H new ATOM 98 N PHE A 9 0.451 -0.974 1.028 1.00 0.00 N ATOM 99 CA PHE A 9 0.238 -1.606 -0.308 1.00 0.00 C ATOM 100 C PHE A 9 -0.759 -2.772 -0.220 1.00 0.00 C ATOM 101 O PHE A 9 -1.072 -3.251 0.852 1.00 0.00 O ATOM 102 CB PHE A 9 1.626 -2.099 -0.749 1.00 0.00 C ATOM 103 CG PHE A 9 2.104 -3.240 0.127 1.00 0.00 C ATOM 104 CD1 PHE A 9 1.788 -4.561 -0.209 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.878 -2.976 1.263 1.00 0.00 C ATOM 106 CE1 PHE A 9 2.244 -5.616 0.588 1.00 0.00 C ATOM 107 CE2 PHE A 9 3.332 -4.032 2.062 1.00 0.00 C ATOM 108 CZ PHE A 9 3.016 -5.352 1.725 1.00 0.00 C ATOM 0 H PHE A 9 1.278 -1.302 1.527 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.188 -0.901 -1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.586 -2.426 -1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.340 -1.276 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.191 -4.766 -1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.125 -1.957 1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.000 -6.635 0.326 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.927 -3.827 2.940 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.367 -6.166 2.341 1.00 0.00 H new ATOM 118 N CYS A 10 -1.268 -3.221 -1.342 1.00 0.00 N ATOM 119 CA CYS A 10 -2.250 -4.349 -1.323 1.00 0.00 C ATOM 120 C CYS A 10 -1.574 -5.658 -1.720 1.00 0.00 C ATOM 121 O CYS A 10 -2.051 -6.735 -1.425 1.00 0.00 O ATOM 122 CB CYS A 10 -3.319 -3.980 -2.355 1.00 0.00 C ATOM 123 SG CYS A 10 -4.328 -2.613 -1.737 1.00 0.00 S ATOM 0 H CYS A 10 -1.046 -2.856 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.672 -4.493 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.846 -3.698 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.950 -4.844 -2.562 1.00 0.00 H new ATOM 128 N GLY A 11 -0.469 -5.564 -2.389 1.00 0.00 N ATOM 129 CA GLY A 11 0.260 -6.789 -2.822 1.00 0.00 C ATOM 130 C GLY A 11 1.429 -6.392 -3.723 1.00 0.00 C ATOM 131 O GLY A 11 1.562 -6.981 -4.782 1.00 0.00 O ATOM 132 OXT GLY A 11 2.171 -5.502 -3.339 1.00 0.00 O ATOM 0 H GLY A 11 -0.030 -4.684 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.626 -7.334 -1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.415 -7.457 -3.357 1.00 0.00 H new TER 136 GLY A 11