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+ 135:sc= 0.0425 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.675 -2.711 3.800 1.00 0.00 N ATOM 2 CA ALA A 1 7.478 -1.750 2.676 1.00 0.00 C ATOM 3 C ALA A 1 6.002 -1.356 2.574 1.00 0.00 C ATOM 4 O ALA A 1 5.121 -2.134 2.879 1.00 0.00 O ATOM 5 CB ALA A 1 7.921 -2.508 1.425 1.00 0.00 C ATOM 0 H1 ALA A 1 8.287 -3.491 3.487 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.121 -2.221 4.602 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.754 -3.092 4.097 1.00 0.00 H new ATOM 0 HA ALA A 1 8.044 -0.829 2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.806 -1.867 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.967 -2.799 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.307 -3.400 1.303 1.00 0.00 H new ATOM 13 N CYS A 2 5.727 -0.153 2.144 1.00 0.00 N ATOM 14 CA CYS A 2 4.318 0.295 2.016 1.00 0.00 C ATOM 15 C CYS A 2 4.138 1.102 0.740 1.00 0.00 C ATOM 16 O CYS A 2 4.440 2.278 0.676 1.00 0.00 O ATOM 17 CB CYS A 2 4.045 1.166 3.245 1.00 0.00 C ATOM 18 SG CYS A 2 2.571 2.208 2.977 1.00 0.00 S ATOM 0 H CYS A 2 6.426 0.540 1.875 1.00 0.00 H new ATOM 0 HA CYS A 2 3.629 -0.548 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.896 0.534 4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.910 1.796 3.451 1.00 0.00 H new ATOM 23 N ASP A 3 3.584 0.485 -0.243 1.00 0.00 N ATOM 24 CA ASP A 3 3.293 1.197 -1.507 1.00 0.00 C ATOM 25 C ASP A 3 1.789 1.394 -1.529 1.00 0.00 C ATOM 26 O ASP A 3 1.283 2.470 -1.275 1.00 0.00 O ATOM 27 CB ASP A 3 3.759 0.264 -2.630 1.00 0.00 C ATOM 28 CG ASP A 3 4.446 1.083 -3.726 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.742 1.610 -4.572 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.662 1.166 -3.702 1.00 0.00 O ATOM 0 H ASP A 3 3.314 -0.498 -0.230 1.00 0.00 H new ATOM 0 HA ASP A 3 3.787 2.163 -1.615 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.448 -0.482 -2.234 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.908 -0.276 -3.045 1.00 0.00 H new ATOM 35 N CYS A 4 1.073 0.347 -1.761 1.00 0.00 N ATOM 36 CA CYS A 4 -0.393 0.424 -1.730 1.00 0.00 C ATOM 37 C CYS A 4 -0.933 -0.910 -1.200 1.00 0.00 C ATOM 38 O CYS A 4 -1.933 -1.417 -1.668 1.00 0.00 O ATOM 39 CB CYS A 4 -0.809 0.700 -3.172 1.00 0.00 C ATOM 40 SG CYS A 4 -0.261 -0.641 -4.252 1.00 0.00 S ATOM 0 H CYS A 4 1.451 -0.576 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.786 1.204 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.892 0.804 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.379 1.644 -3.507 1.00 0.00 H new ATOM 45 N ARG A 5 -0.253 -1.507 -0.241 1.00 0.00 N ATOM 46 CA ARG A 5 -0.732 -2.826 0.283 1.00 0.00 C ATOM 47 C ARG A 5 -0.420 -3.041 1.768 1.00 0.00 C ATOM 48 O ARG A 5 -1.220 -3.600 2.493 1.00 0.00 O ATOM 49 CB ARG A 5 -0.036 -3.882 -0.582 1.00 0.00 C ATOM 50 CG ARG A 5 1.477 -3.831 -0.351 1.00 0.00 C ATOM 51 CD ARG A 5 2.162 -4.901 -1.204 1.00 0.00 C ATOM 52 NE ARG A 5 1.608 -6.196 -0.717 1.00 0.00 N ATOM 53 CZ ARG A 5 1.995 -6.682 0.431 1.00 0.00 C ATOM 54 NH1 ARG A 5 3.267 -6.820 0.687 1.00 0.00 N ATOM 55 NH2 ARG A 5 1.108 -7.032 1.323 1.00 0.00 N ATOM 0 H ARG A 5 0.596 -1.143 0.192 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.819 -2.883 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.417 -4.874 -0.337 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.258 -3.706 -1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.862 -2.844 -0.609 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.700 -3.994 0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.952 -4.755 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.245 -4.866 -1.086 1.00 0.00 H new ATOM 0 HE ARG A 5 0.926 -6.703 -1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.960 -6.548 -0.010 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.568 -7.200 1.584 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.114 -6.926 1.122 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.410 -7.412 2.220 1.00 0.00 H new ATOM 69 N GLY A 6 0.712 -2.614 2.234 1.00 0.00 N ATOM 70 CA GLY A 6 1.040 -2.820 3.681 1.00 0.00 C ATOM 71 C GLY A 6 0.167 -1.875 4.500 1.00 0.00 C ATOM 72 O GLY A 6 -0.986 -2.160 4.764 1.00 0.00 O ATOM 0 H GLY A 6 1.426 -2.133 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.857 -3.855 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.096 -2.620 3.865 1.00 0.00 H new ATOM 76 N ASP A 7 0.680 -0.735 4.865 1.00 0.00 N ATOM 77 CA ASP A 7 -0.157 0.242 5.618 1.00 0.00 C ATOM 78 C ASP A 7 -0.670 1.281 4.619 1.00 0.00 C ATOM 79 O ASP A 7 -0.889 2.433 4.936 1.00 0.00 O ATOM 80 CB ASP A 7 0.759 0.863 6.680 1.00 0.00 C ATOM 81 CG ASP A 7 1.901 1.633 6.017 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.668 2.757 5.605 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.990 1.090 5.947 1.00 0.00 O ATOM 0 H ASP A 7 1.637 -0.437 4.677 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.021 -0.208 6.107 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.183 1.533 7.319 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.164 0.081 7.322 1.00 0.00 H new ATOM 88 N CYS A 8 -0.863 0.844 3.401 1.00 0.00 N ATOM 89 CA CYS A 8 -1.365 1.719 2.317 1.00 0.00 C ATOM 90 C CYS A 8 -2.289 0.849 1.466 1.00 0.00 C ATOM 91 O CYS A 8 -2.347 -0.348 1.671 1.00 0.00 O ATOM 92 CB CYS A 8 -0.117 2.180 1.537 1.00 0.00 C ATOM 93 SG CYS A 8 1.296 1.082 1.874 1.00 0.00 S ATOM 0 H CYS A 8 -0.685 -0.118 3.111 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.918 2.596 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.332 2.186 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.136 3.203 1.817 1.00 0.00 H new ATOM 98 N PHE A 9 -3.044 1.397 0.553 1.00 0.00 N ATOM 99 CA PHE A 9 -3.962 0.507 -0.223 1.00 0.00 C ATOM 100 C PHE A 9 -3.996 0.826 -1.720 1.00 0.00 C ATOM 101 O PHE A 9 -4.165 1.955 -2.136 1.00 0.00 O ATOM 102 CB PHE A 9 -5.344 0.720 0.403 1.00 0.00 C ATOM 103 CG PHE A 9 -5.718 2.183 0.345 1.00 0.00 C ATOM 104 CD1 PHE A 9 -5.228 3.069 1.311 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.557 2.650 -0.673 1.00 0.00 C ATOM 106 CE1 PHE A 9 -5.576 4.423 1.259 1.00 0.00 C ATOM 107 CE2 PHE A 9 -6.905 4.005 -0.725 1.00 0.00 C ATOM 108 CZ PHE A 9 -6.415 4.892 0.241 1.00 0.00 C ATOM 0 H PHE A 9 -3.069 2.388 0.314 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.621 -0.527 -0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.088 0.125 -0.127 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.340 0.378 1.438 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.581 2.708 2.097 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.936 1.966 -1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.197 5.107 2.004 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.552 4.366 -1.511 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.684 5.937 0.201 1.00 0.00 H new ATOM 118 N CYS A 10 -3.851 -0.196 -2.523 1.00 0.00 N ATOM 119 CA CYS A 10 -3.886 -0.027 -4.012 1.00 0.00 C ATOM 120 C CYS A 10 -5.338 -0.007 -4.519 1.00 0.00 C ATOM 121 O CYS A 10 -5.589 -0.169 -5.698 1.00 0.00 O ATOM 122 CB CYS A 10 -3.178 -1.273 -4.559 1.00 0.00 C ATOM 123 SG CYS A 10 -1.765 -0.799 -5.583 1.00 0.00 S ATOM 0 H CYS A 10 -3.708 -1.156 -2.208 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.417 0.905 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.842 -1.900 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.877 -1.868 -5.147 1.00 0.00 H new ATOM 128 N GLY A 11 -6.294 0.186 -3.646 1.00 0.00 N ATOM 129 CA GLY A 11 -7.718 0.211 -4.091 1.00 0.00 C ATOM 130 C GLY A 11 -8.631 0.408 -2.879 1.00 0.00 C ATOM 131 O GLY A 11 -9.334 1.405 -2.848 1.00 0.00 O ATOM 132 OXT GLY A 11 -8.613 -0.441 -2.004 1.00 0.00 O ATOM 0 H GLY A 11 -6.149 0.327 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.871 1.017 -4.809 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.967 -0.721 -4.599 1.00 0.00 H new TER 136 GLY A 11