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+ -123:sc= 0.113 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.835 2.915 3.074 1.00 0.00 N ATOM 2 CA ALA A 1 4.761 2.218 2.134 1.00 0.00 C ATOM 3 C ALA A 1 4.043 1.901 0.820 1.00 0.00 C ATOM 4 O ALA A 1 2.938 2.335 0.588 1.00 0.00 O ATOM 5 CB ALA A 1 5.159 0.928 2.851 1.00 0.00 C ATOM 0 H1 ALA A 1 4.246 3.829 3.352 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.920 3.075 2.605 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.692 2.327 3.920 1.00 0.00 H new ATOM 0 HA ALA A 1 5.628 2.829 1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.842 0.358 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.651 1.172 3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.268 0.333 3.051 1.00 0.00 H new ATOM 13 N CYS A 2 4.671 1.140 -0.033 1.00 0.00 N ATOM 14 CA CYS A 2 4.047 0.765 -1.334 1.00 0.00 C ATOM 15 C CYS A 2 4.415 -0.680 -1.654 1.00 0.00 C ATOM 16 O CYS A 2 5.344 -0.938 -2.395 1.00 0.00 O ATOM 17 CB CYS A 2 4.657 1.719 -2.362 1.00 0.00 C ATOM 18 SG CYS A 2 3.531 3.107 -2.644 1.00 0.00 S ATOM 0 H CYS A 2 5.604 0.756 0.118 1.00 0.00 H new ATOM 0 HA CYS A 2 2.960 0.839 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.620 2.085 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.842 1.192 -3.298 1.00 0.00 H new ATOM 23 N ASP A 3 3.712 -1.625 -1.099 1.00 0.00 N ATOM 24 CA ASP A 3 4.063 -3.051 -1.381 1.00 0.00 C ATOM 25 C ASP A 3 2.816 -3.869 -1.650 1.00 0.00 C ATOM 26 O ASP A 3 2.636 -4.405 -2.724 1.00 0.00 O ATOM 27 CB ASP A 3 4.771 -3.548 -0.119 1.00 0.00 C ATOM 28 CG ASP A 3 6.218 -3.051 -0.114 1.00 0.00 C ATOM 29 OD1 ASP A 3 6.949 -3.408 -1.023 1.00 0.00 O ATOM 30 OD2 ASP A 3 6.570 -2.322 0.799 1.00 0.00 O ATOM 0 H ASP A 3 2.921 -1.480 -0.471 1.00 0.00 H new ATOM 0 HA ASP A 3 4.693 -3.145 -2.266 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.249 -3.189 0.768 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.750 -4.637 -0.083 1.00 0.00 H new ATOM 35 N CYS A 4 1.966 -3.965 -0.683 1.00 0.00 N ATOM 36 CA CYS A 4 0.703 -4.740 -0.859 1.00 0.00 C ATOM 37 C CYS A 4 -0.021 -4.240 -2.120 1.00 0.00 C ATOM 38 O CYS A 4 0.487 -4.368 -3.216 1.00 0.00 O ATOM 39 CB CYS A 4 -0.114 -4.465 0.409 1.00 0.00 C ATOM 40 SG CYS A 4 0.834 -4.962 1.872 1.00 0.00 S ATOM 0 H CYS A 4 2.085 -3.538 0.236 1.00 0.00 H new ATOM 0 HA CYS A 4 0.867 -5.810 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.364 -3.406 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.056 -5.013 0.372 1.00 0.00 H new ATOM 45 N ARG A 5 -1.183 -3.656 -1.998 1.00 0.00 N ATOM 46 CA ARG A 5 -1.858 -3.153 -3.228 1.00 0.00 C ATOM 47 C ARG A 5 -2.809 -2.016 -2.883 1.00 0.00 C ATOM 48 O ARG A 5 -2.848 -0.993 -3.537 1.00 0.00 O ATOM 49 CB ARG A 5 -2.608 -4.354 -3.820 1.00 0.00 C ATOM 50 CG ARG A 5 -3.531 -4.977 -2.767 1.00 0.00 C ATOM 51 CD ARG A 5 -3.925 -6.392 -3.204 1.00 0.00 C ATOM 52 NE ARG A 5 -5.413 -6.376 -3.272 1.00 0.00 N ATOM 53 CZ ARG A 5 -6.115 -7.018 -2.379 1.00 0.00 C ATOM 54 NH1 ARG A 5 -5.879 -8.281 -2.146 1.00 0.00 N ATOM 55 NH2 ARG A 5 -7.054 -6.398 -1.718 1.00 0.00 N ATOM 0 H ARG A 5 -1.684 -3.508 -1.122 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.145 -2.750 -3.947 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.193 -4.037 -4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.895 -5.098 -4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.027 -5.011 -1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.422 -4.363 -2.641 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.489 -6.642 -4.171 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.571 -7.138 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.884 -5.863 -4.017 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.145 -8.766 -2.662 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.428 -8.782 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.239 -5.412 -1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.603 -6.900 -1.020 1.00 0.00 H new ATOM 69 N GLY A 6 -3.569 -2.204 -1.856 1.00 0.00 N ATOM 70 CA GLY A 6 -4.534 -1.159 -1.413 1.00 0.00 C ATOM 71 C GLY A 6 -4.428 -0.998 0.105 1.00 0.00 C ATOM 72 O GLY A 6 -5.148 -0.223 0.703 1.00 0.00 O ATOM 0 H GLY A 6 -3.568 -3.052 -1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.318 -0.212 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.549 -1.441 -1.692 1.00 0.00 H new ATOM 76 N ASP A 7 -3.526 -1.715 0.733 1.00 0.00 N ATOM 77 CA ASP A 7 -3.371 -1.592 2.208 1.00 0.00 C ATOM 78 C ASP A 7 -2.018 -0.976 2.534 1.00 0.00 C ATOM 79 O ASP A 7 -1.896 -0.130 3.399 1.00 0.00 O ATOM 80 CB ASP A 7 -3.466 -3.021 2.747 1.00 0.00 C ATOM 81 CG ASP A 7 -4.937 -3.409 2.900 1.00 0.00 C ATOM 82 OD1 ASP A 7 -5.614 -2.784 3.699 1.00 0.00 O ATOM 83 OD2 ASP A 7 -5.362 -4.325 2.215 1.00 0.00 O ATOM 0 H ASP A 7 -2.894 -2.378 0.284 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.130 -0.949 2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.965 -3.711 2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.957 -3.093 3.708 1.00 0.00 H new ATOM 88 N CYS A 8 -1.009 -1.374 1.824 1.00 0.00 N ATOM 89 CA CYS A 8 0.337 -0.797 2.052 1.00 0.00 C ATOM 90 C CYS A 8 0.543 0.324 1.038 1.00 0.00 C ATOM 91 O CYS A 8 1.597 0.480 0.462 1.00 0.00 O ATOM 92 CB CYS A 8 1.312 -1.949 1.817 1.00 0.00 C ATOM 93 SG CYS A 8 0.964 -3.284 2.996 1.00 0.00 S ATOM 0 H CYS A 8 -1.058 -2.080 1.089 1.00 0.00 H new ATOM 0 HA CYS A 8 0.475 -0.378 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.217 -2.317 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.338 -1.602 1.937 1.00 0.00 H new ATOM 98 N PHE A 9 -0.494 1.084 0.809 1.00 0.00 N ATOM 99 CA PHE A 9 -0.432 2.197 -0.179 1.00 0.00 C ATOM 100 C PHE A 9 0.477 3.324 0.324 1.00 0.00 C ATOM 101 O PHE A 9 0.893 3.334 1.466 1.00 0.00 O ATOM 102 CB PHE A 9 -1.875 2.701 -0.311 1.00 0.00 C ATOM 103 CG PHE A 9 -2.416 3.107 1.045 1.00 0.00 C ATOM 104 CD1 PHE A 9 -1.957 4.275 1.667 1.00 0.00 C ATOM 105 CD2 PHE A 9 -3.381 2.315 1.677 1.00 0.00 C ATOM 106 CE1 PHE A 9 -2.462 4.649 2.918 1.00 0.00 C ATOM 107 CE2 PHE A 9 -3.886 2.690 2.928 1.00 0.00 C ATOM 108 CZ PHE A 9 -3.426 3.856 3.548 1.00 0.00 C ATOM 0 H PHE A 9 -1.396 0.978 1.273 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.022 1.864 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.910 3.550 -0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.502 1.920 -0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.212 4.888 1.181 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.737 1.414 1.200 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.107 5.550 3.396 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.631 2.078 3.414 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.815 4.144 4.513 1.00 0.00 H new ATOM 118 N CYS A 10 0.781 4.278 -0.520 1.00 0.00 N ATOM 119 CA CYS A 10 1.655 5.410 -0.087 1.00 0.00 C ATOM 120 C CYS A 10 0.825 6.674 0.150 1.00 0.00 C ATOM 121 O CYS A 10 1.329 7.685 0.598 1.00 0.00 O ATOM 122 CB CYS A 10 2.635 5.628 -1.241 1.00 0.00 C ATOM 123 SG CYS A 10 3.960 4.401 -1.154 1.00 0.00 S ATOM 0 H CYS A 10 0.462 4.322 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 10 2.167 5.188 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.113 5.547 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.053 6.633 -1.191 1.00 0.00 H new ATOM 128 N GLY A 11 -0.442 6.622 -0.149 1.00 0.00 N ATOM 129 CA GLY A 11 -1.313 7.815 0.054 1.00 0.00 C ATOM 130 C GLY A 11 -2.746 7.361 0.337 1.00 0.00 C ATOM 131 O GLY A 11 -2.991 6.888 1.434 1.00 0.00 O ATOM 132 OXT GLY A 11 -3.574 7.494 -0.549 1.00 0.00 O ATOM 0 H GLY A 11 -0.915 5.801 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.939 8.414 0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.290 8.450 -0.832 1.00 0.00 H new TER 136 GLY A 11