USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.224 -1.201 3.631 1.00 0.00 N ATOM 2 CA ALA A 1 7.777 -0.766 2.276 1.00 0.00 C ATOM 3 C ALA A 1 6.255 -0.604 2.248 1.00 0.00 C ATOM 4 O ALA A 1 5.519 -1.552 2.438 1.00 0.00 O ATOM 5 CB ALA A 1 8.214 -1.888 1.334 1.00 0.00 C ATOM 0 H1 ALA A 1 9.259 -1.308 3.638 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.945 -0.488 4.334 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.781 -2.112 3.867 1.00 0.00 H new ATOM 0 HA ALA A 1 8.204 0.195 1.990 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.920 -1.642 0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.297 -2.002 1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.737 -2.821 1.634 1.00 0.00 H new ATOM 13 N CYS A 2 5.781 0.588 2.001 1.00 0.00 N ATOM 14 CA CYS A 2 4.316 0.818 1.945 1.00 0.00 C ATOM 15 C CYS A 2 3.983 1.745 0.788 1.00 0.00 C ATOM 16 O CYS A 2 4.115 2.950 0.872 1.00 0.00 O ATOM 17 CB CYS A 2 3.932 1.468 3.281 1.00 0.00 C ATOM 18 SG CYS A 2 2.353 2.372 3.124 1.00 0.00 S ATOM 0 H CYS A 2 6.354 1.416 1.835 1.00 0.00 H new ATOM 0 HA CYS A 2 3.768 -0.111 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.844 0.703 4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.719 2.152 3.599 1.00 0.00 H new ATOM 23 N ASP A 3 3.493 1.184 -0.257 1.00 0.00 N ATOM 24 CA ASP A 3 3.066 1.999 -1.415 1.00 0.00 C ATOM 25 C ASP A 3 1.550 1.984 -1.392 1.00 0.00 C ATOM 26 O ASP A 3 0.908 2.937 -0.994 1.00 0.00 O ATOM 27 CB ASP A 3 3.615 1.281 -2.650 1.00 0.00 C ATOM 28 CG ASP A 3 5.118 1.541 -2.767 1.00 0.00 C ATOM 29 OD1 ASP A 3 5.482 2.644 -3.141 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.880 0.632 -2.480 1.00 0.00 O ATOM 0 H ASP A 3 3.365 0.178 -0.368 1.00 0.00 H new ATOM 0 HA ASP A 3 3.419 3.030 -1.406 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.425 0.210 -2.575 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.104 1.633 -3.546 1.00 0.00 H new ATOM 35 N CYS A 4 0.983 0.881 -1.749 1.00 0.00 N ATOM 36 CA CYS A 4 -0.478 0.740 -1.691 1.00 0.00 C ATOM 37 C CYS A 4 -0.808 -0.701 -1.277 1.00 0.00 C ATOM 38 O CYS A 4 -1.726 -1.309 -1.785 1.00 0.00 O ATOM 39 CB CYS A 4 -0.968 1.083 -3.095 1.00 0.00 C ATOM 40 SG CYS A 4 -0.262 -0.056 -4.307 1.00 0.00 S ATOM 0 H CYS A 4 1.482 0.057 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.962 1.392 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.056 1.032 -3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.689 2.107 -3.344 1.00 0.00 H new ATOM 45 N ARG A 5 -0.038 -1.263 -0.367 1.00 0.00 N ATOM 46 CA ARG A 5 -0.309 -2.676 0.053 1.00 0.00 C ATOM 47 C ARG A 5 0.092 -2.967 1.506 1.00 0.00 C ATOM 48 O ARG A 5 -0.579 -3.711 2.193 1.00 0.00 O ATOM 49 CB ARG A 5 0.484 -3.551 -0.922 1.00 0.00 C ATOM 50 CG ARG A 5 1.980 -3.243 -0.808 1.00 0.00 C ATOM 51 CD ARG A 5 2.781 -4.315 -1.554 1.00 0.00 C ATOM 52 NE ARG A 5 3.675 -4.916 -0.524 1.00 0.00 N ATOM 53 CZ ARG A 5 3.278 -5.955 0.160 1.00 0.00 C ATOM 54 NH1 ARG A 5 2.274 -5.848 0.986 1.00 0.00 N ATOM 55 NH2 ARG A 5 3.887 -7.100 0.017 1.00 0.00 N ATOM 0 H ARG A 5 0.752 -0.811 0.094 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.379 -2.879 0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.304 -4.604 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.145 -3.372 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.192 -2.259 -1.226 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.278 -3.215 0.240 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.123 -5.066 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.357 -3.880 -2.371 1.00 0.00 H new ATOM 0 HE ARG A 5 4.597 -4.515 -0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.799 -4.952 1.098 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.964 -6.660 1.520 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.672 -7.183 -0.629 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.578 -7.912 0.551 1.00 0.00 H new ATOM 69 N GLY A 6 1.155 -2.399 1.987 1.00 0.00 N ATOM 70 CA GLY A 6 1.563 -2.672 3.404 1.00 0.00 C ATOM 71 C GLY A 6 0.585 -1.947 4.324 1.00 0.00 C ATOM 72 O GLY A 6 -0.504 -2.422 4.578 1.00 0.00 O ATOM 0 H GLY A 6 1.761 -1.761 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.552 -3.743 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.581 -2.325 3.581 1.00 0.00 H new ATOM 76 N ASP A 7 0.937 -0.778 4.781 1.00 0.00 N ATOM 77 CA ASP A 7 -0.009 -0.002 5.633 1.00 0.00 C ATOM 78 C ASP A 7 -0.692 1.029 4.733 1.00 0.00 C ATOM 79 O ASP A 7 -1.051 2.114 5.145 1.00 0.00 O ATOM 80 CB ASP A 7 0.840 0.661 6.726 1.00 0.00 C ATOM 81 CG ASP A 7 1.805 1.673 6.110 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.369 2.772 5.812 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.967 1.334 5.953 1.00 0.00 O ATOM 0 H ASP A 7 1.834 -0.327 4.603 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.782 -0.613 6.100 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.192 1.159 7.447 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.399 -0.099 7.272 1.00 0.00 H new ATOM 88 N CYS A 8 -0.862 0.661 3.490 1.00 0.00 N ATOM 89 CA CYS A 8 -1.507 1.536 2.485 1.00 0.00 C ATOM 90 C CYS A 8 -2.333 0.613 1.590 1.00 0.00 C ATOM 91 O CYS A 8 -2.227 -0.593 1.707 1.00 0.00 O ATOM 92 CB CYS A 8 -0.351 2.207 1.715 1.00 0.00 C ATOM 93 SG CYS A 8 1.190 1.250 1.898 1.00 0.00 S ATOM 0 H CYS A 8 -0.567 -0.244 3.125 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.160 2.306 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.610 2.289 0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.201 3.221 2.086 1.00 0.00 H new ATOM 98 N PHE A 9 -3.176 1.119 0.732 1.00 0.00 N ATOM 99 CA PHE A 9 -3.989 0.172 -0.094 1.00 0.00 C ATOM 100 C PHE A 9 -4.109 0.595 -1.560 1.00 0.00 C ATOM 101 O PHE A 9 -4.467 1.711 -1.881 1.00 0.00 O ATOM 102 CB PHE A 9 -5.368 0.146 0.571 1.00 0.00 C ATOM 103 CG PHE A 9 -5.944 1.542 0.621 1.00 0.00 C ATOM 104 CD1 PHE A 9 -5.543 2.428 1.627 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.879 1.947 -0.338 1.00 0.00 C ATOM 106 CE1 PHE A 9 -6.077 3.720 1.674 1.00 0.00 C ATOM 107 CE2 PHE A 9 -7.413 3.240 -0.290 1.00 0.00 C ATOM 108 CZ PHE A 9 -7.013 4.126 0.716 1.00 0.00 C ATOM 0 H PHE A 9 -3.337 2.113 0.567 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.511 -0.807 -0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.036 -0.512 0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.287 -0.259 1.580 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.821 2.114 2.367 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.188 1.263 -1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.767 4.404 2.450 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.134 3.554 -1.030 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.426 5.123 0.753 1.00 0.00 H new ATOM 118 N CYS A 10 -3.829 -0.326 -2.444 1.00 0.00 N ATOM 119 CA CYS A 10 -3.938 -0.051 -3.913 1.00 0.00 C ATOM 120 C CYS A 10 -5.390 -0.234 -4.382 1.00 0.00 C ATOM 121 O CYS A 10 -5.647 -0.453 -5.549 1.00 0.00 O ATOM 122 CB CYS A 10 -3.056 -1.120 -4.574 1.00 0.00 C ATOM 123 SG CYS A 10 -1.783 -0.343 -5.597 1.00 0.00 S ATOM 0 H CYS A 10 -3.525 -1.271 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.635 0.966 -4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.588 -1.739 -3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.671 -1.780 -5.186 1.00 0.00 H new ATOM 128 N GLY A 11 -6.340 -0.150 -3.485 1.00 0.00 N ATOM 129 CA GLY A 11 -7.768 -0.321 -3.886 1.00 0.00 C ATOM 130 C GLY A 11 -8.095 -1.811 -3.992 1.00 0.00 C ATOM 131 O GLY A 11 -9.078 -2.137 -4.638 1.00 0.00 O ATOM 132 OXT GLY A 11 -7.358 -2.602 -3.427 1.00 0.00 O ATOM 0 H GLY A 11 -6.188 0.030 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.421 0.154 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.949 0.171 -4.842 1.00 0.00 H new TER 136 GLY A 11