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+ -112:sc= 0.0988 (180deg=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.981 -2.483 -0.566 1.00 0.00 N ATOM 2 CA ALA A 1 5.380 -1.055 -0.408 1.00 0.00 C ATOM 3 C ALA A 1 4.223 -0.251 0.190 1.00 0.00 C ATOM 4 O ALA A 1 3.237 -0.801 0.624 1.00 0.00 O ATOM 5 CB ALA A 1 5.698 -0.573 -1.823 1.00 0.00 C ATOM 0 H1 ALA A 1 5.527 -3.071 0.095 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.966 -2.584 -0.362 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.171 -2.791 -1.541 1.00 0.00 H new ATOM 0 HA ALA A 1 6.231 -0.933 0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.001 0.474 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.508 -1.173 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.812 -0.676 -2.450 1.00 0.00 H new ATOM 13 N CYS A 2 4.339 1.046 0.213 1.00 0.00 N ATOM 14 CA CYS A 2 3.253 1.898 0.770 1.00 0.00 C ATOM 15 C CYS A 2 3.124 3.142 -0.100 1.00 0.00 C ATOM 16 O CYS A 2 3.684 4.180 0.199 1.00 0.00 O ATOM 17 CB CYS A 2 3.705 2.261 2.186 1.00 0.00 C ATOM 18 SG CYS A 2 3.122 0.998 3.346 1.00 0.00 S ATOM 0 H CYS A 2 5.150 1.558 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 2 2.283 1.401 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.792 2.333 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.311 3.238 2.466 1.00 0.00 H new ATOM 23 N ASP A 3 2.417 3.041 -1.189 1.00 0.00 N ATOM 24 CA ASP A 3 2.290 4.227 -2.093 1.00 0.00 C ATOM 25 C ASP A 3 0.835 4.584 -2.340 1.00 0.00 C ATOM 26 O ASP A 3 0.391 5.667 -2.017 1.00 0.00 O ATOM 27 CB ASP A 3 2.975 3.809 -3.395 1.00 0.00 C ATOM 28 CG ASP A 3 4.473 4.106 -3.300 1.00 0.00 C ATOM 29 OD1 ASP A 3 4.824 5.273 -3.252 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.244 3.160 -3.279 1.00 0.00 O ATOM 0 H ASP A 3 1.925 2.201 -1.494 1.00 0.00 H new ATOM 0 HA ASP A 3 2.745 5.115 -1.655 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.815 2.747 -3.578 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.539 4.347 -4.237 1.00 0.00 H new ATOM 35 N CYS A 4 0.097 3.687 -2.912 1.00 0.00 N ATOM 36 CA CYS A 4 -1.346 3.965 -3.182 1.00 0.00 C ATOM 37 C CYS A 4 -2.031 4.371 -1.867 1.00 0.00 C ATOM 38 O CYS A 4 -1.805 5.450 -1.353 1.00 0.00 O ATOM 39 CB CYS A 4 -1.920 2.651 -3.723 1.00 0.00 C ATOM 40 SG CYS A 4 -1.036 2.155 -5.224 1.00 0.00 S ATOM 0 H CYS A 4 0.424 2.767 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.498 4.777 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.835 1.870 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.981 2.771 -3.940 1.00 0.00 H new ATOM 45 N ARG A 5 -2.847 3.523 -1.301 1.00 0.00 N ATOM 46 CA ARG A 5 -3.498 3.883 -0.014 1.00 0.00 C ATOM 47 C ARG A 5 -3.837 2.612 0.750 1.00 0.00 C ATOM 48 O ARG A 5 -3.162 2.223 1.681 1.00 0.00 O ATOM 49 CB ARG A 5 -4.763 4.656 -0.395 1.00 0.00 C ATOM 50 CG ARG A 5 -4.436 6.147 -0.502 1.00 0.00 C ATOM 51 CD ARG A 5 -5.707 6.967 -0.266 1.00 0.00 C ATOM 52 NE ARG A 5 -5.394 8.322 -0.799 1.00 0.00 N ATOM 53 CZ ARG A 5 -5.184 9.313 0.023 1.00 0.00 C ATOM 54 NH1 ARG A 5 -6.129 9.698 0.836 1.00 0.00 N ATOM 55 NH2 ARG A 5 -4.029 9.920 0.032 1.00 0.00 N ATOM 0 H ARG A 5 -3.088 2.604 -1.672 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.856 4.485 0.629 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.154 4.289 -1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.539 4.496 0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.675 6.417 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.024 6.370 -1.486 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.562 6.528 -0.781 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.960 7.008 0.794 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.344 8.475 -1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.032 9.224 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.965 10.473 1.479 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.290 9.620 -0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.865 10.695 0.675 1.00 0.00 H new ATOM 69 N GLY A 6 -4.877 1.961 0.332 1.00 0.00 N ATOM 70 CA GLY A 6 -5.299 0.687 0.981 1.00 0.00 C ATOM 71 C GLY A 6 -5.165 -0.444 -0.040 1.00 0.00 C ATOM 72 O GLY A 6 -5.803 -1.471 0.074 1.00 0.00 O ATOM 0 H GLY A 6 -5.466 2.259 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.680 0.484 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.329 0.762 1.330 1.00 0.00 H new ATOM 76 N ASP A 7 -4.332 -0.262 -1.038 1.00 0.00 N ATOM 77 CA ASP A 7 -4.156 -1.326 -2.069 1.00 0.00 C ATOM 78 C ASP A 7 -2.677 -1.658 -2.225 1.00 0.00 C ATOM 79 O ASP A 7 -2.288 -2.810 -2.230 1.00 0.00 O ATOM 80 CB ASP A 7 -4.728 -0.736 -3.360 1.00 0.00 C ATOM 81 CG ASP A 7 -6.255 -0.703 -3.270 1.00 0.00 C ATOM 82 OD1 ASP A 7 -6.770 0.162 -2.581 1.00 0.00 O ATOM 83 OD2 ASP A 7 -6.884 -1.545 -3.890 1.00 0.00 O ATOM 0 H ASP A 7 -3.769 0.577 -1.180 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.661 -2.254 -1.800 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.340 0.271 -3.516 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.416 -1.334 -4.216 1.00 0.00 H new ATOM 88 N CYS A 8 -1.845 -0.662 -2.310 1.00 0.00 N ATOM 89 CA CYS A 8 -0.387 -0.930 -2.412 1.00 0.00 C ATOM 90 C CYS A 8 0.200 -0.928 -0.997 1.00 0.00 C ATOM 91 O CYS A 8 1.360 -0.644 -0.790 1.00 0.00 O ATOM 92 CB CYS A 8 0.190 0.218 -3.243 1.00 0.00 C ATOM 93 SG CYS A 8 -0.559 0.219 -4.892 1.00 0.00 S ATOM 0 H CYS A 8 -2.110 0.323 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.159 -1.890 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.000 1.170 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.272 0.112 -3.325 1.00 0.00 H new ATOM 98 N PHE A 9 -0.623 -1.221 -0.019 1.00 0.00 N ATOM 99 CA PHE A 9 -0.171 -1.224 1.403 1.00 0.00 C ATOM 100 C PHE A 9 1.132 -2.013 1.572 1.00 0.00 C ATOM 101 O PHE A 9 1.616 -2.637 0.648 1.00 0.00 O ATOM 102 CB PHE A 9 -1.306 -1.883 2.197 1.00 0.00 C ATOM 103 CG PHE A 9 -1.662 -3.227 1.599 1.00 0.00 C ATOM 104 CD1 PHE A 9 -0.852 -4.342 1.844 1.00 0.00 C ATOM 105 CD2 PHE A 9 -2.808 -3.358 0.808 1.00 0.00 C ATOM 106 CE1 PHE A 9 -1.187 -5.585 1.296 1.00 0.00 C ATOM 107 CE2 PHE A 9 -3.144 -4.601 0.261 1.00 0.00 C ATOM 108 CZ PHE A 9 -2.334 -5.715 0.505 1.00 0.00 C ATOM 0 H PHE A 9 -1.605 -1.462 -0.152 1.00 0.00 H new ATOM 0 HA PHE A 9 0.036 -0.212 1.752 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.004 -2.010 3.237 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.182 -1.235 2.196 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.032 -4.243 2.456 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.434 -2.499 0.619 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.560 -6.444 1.484 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.029 -4.701 -0.350 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.594 -6.675 0.083 1.00 0.00 H new ATOM 118 N CYS A 10 1.706 -1.980 2.749 1.00 0.00 N ATOM 119 CA CYS A 10 2.984 -2.715 2.980 1.00 0.00 C ATOM 120 C CYS A 10 2.710 -4.116 3.518 1.00 0.00 C ATOM 121 O CYS A 10 3.517 -5.015 3.389 1.00 0.00 O ATOM 122 CB CYS A 10 3.740 -1.889 4.024 1.00 0.00 C ATOM 123 SG CYS A 10 4.519 -0.459 3.237 1.00 0.00 S ATOM 0 H CYS A 10 1.344 -1.476 3.558 1.00 0.00 H new ATOM 0 HA CYS A 10 3.552 -2.834 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.054 -1.557 4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.497 -2.505 4.508 1.00 0.00 H new ATOM 128 N GLY A 11 1.575 -4.304 4.114 1.00 0.00 N ATOM 129 CA GLY A 11 1.224 -5.644 4.669 1.00 0.00 C ATOM 130 C GLY A 11 2.281 -6.069 5.691 1.00 0.00 C ATOM 131 O GLY A 11 2.687 -7.218 5.652 1.00 0.00 O ATOM 132 OXT GLY A 11 2.665 -5.237 6.497 1.00 0.00 O ATOM 0 H GLY A 11 0.864 -3.584 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.242 -5.608 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.165 -6.378 3.865 1.00 0.00 H new TER 136 GLY A 11