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= 0.0924 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.201 3.977 -2.602 1.00 0.00 N ATOM 2 CA ALA A 1 -4.005 2.780 -2.220 1.00 0.00 C ATOM 3 C ALA A 1 -3.332 2.043 -1.060 1.00 0.00 C ATOM 4 O ALA A 1 -2.231 2.361 -0.672 1.00 0.00 O ATOM 5 CB ALA A 1 -4.032 1.901 -3.470 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.794 4.829 -2.536 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.389 4.069 -1.959 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.859 3.868 -3.578 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.009 3.046 -1.890 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.607 0.998 -3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.495 2.449 -4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.013 1.628 -3.745 1.00 0.00 H new ATOM 13 N CYS A 2 -3.991 1.058 -0.513 1.00 0.00 N ATOM 14 CA CYS A 2 -3.411 0.276 0.616 1.00 0.00 C ATOM 15 C CYS A 2 -3.785 -1.190 0.432 1.00 0.00 C ATOM 16 O CYS A 2 -4.752 -1.667 0.993 1.00 0.00 O ATOM 17 CB CYS A 2 -4.061 0.852 1.878 1.00 0.00 C ATOM 18 SG CYS A 2 -2.784 1.194 3.117 1.00 0.00 S ATOM 0 H CYS A 2 -4.921 0.758 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.324 0.339 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.601 1.767 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.790 0.147 2.278 1.00 0.00 H new ATOM 23 N ASP A 3 -3.043 -1.905 -0.365 1.00 0.00 N ATOM 24 CA ASP A 3 -3.388 -3.342 -0.593 1.00 0.00 C ATOM 25 C ASP A 3 -2.166 -4.229 -0.447 1.00 0.00 C ATOM 26 O ASP A 3 -2.100 -5.068 0.428 1.00 0.00 O ATOM 27 CB ASP A 3 -3.923 -3.402 -2.024 1.00 0.00 C ATOM 28 CG ASP A 3 -5.344 -2.838 -2.066 1.00 0.00 C ATOM 29 OD1 ASP A 3 -5.528 -1.715 -1.628 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.225 -3.539 -2.537 1.00 0.00 O ATOM 0 H ASP A 3 -2.221 -1.565 -0.865 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.116 -3.699 0.136 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.275 -2.831 -2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.919 -4.432 -2.381 1.00 0.00 H new ATOM 35 N CYS A 4 -1.207 -4.052 -1.299 1.00 0.00 N ATOM 36 CA CYS A 4 0.034 -4.882 -1.218 1.00 0.00 C ATOM 37 C CYS A 4 0.596 -4.800 0.212 1.00 0.00 C ATOM 38 O CYS A 4 0.000 -5.303 1.145 1.00 0.00 O ATOM 39 CB CYS A 4 1.010 -4.268 -2.233 1.00 0.00 C ATOM 40 SG CYS A 4 0.234 -4.139 -3.865 1.00 0.00 S ATOM 0 H CYS A 4 -1.221 -3.367 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.144 -5.934 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.323 -3.280 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.909 -4.882 -2.299 1.00 0.00 H new ATOM 45 N ARG A 5 1.718 -4.162 0.409 1.00 0.00 N ATOM 46 CA ARG A 5 2.259 -4.049 1.785 1.00 0.00 C ATOM 47 C ARG A 5 3.125 -2.796 1.888 1.00 0.00 C ATOM 48 O ARG A 5 2.670 -1.740 2.280 1.00 0.00 O ATOM 49 CB ARG A 5 3.079 -5.325 2.006 1.00 0.00 C ATOM 50 CG ARG A 5 2.148 -6.465 2.426 1.00 0.00 C ATOM 51 CD ARG A 5 2.952 -7.526 3.179 1.00 0.00 C ATOM 52 NE ARG A 5 1.972 -8.600 3.503 1.00 0.00 N ATOM 53 CZ ARG A 5 1.974 -9.715 2.821 1.00 0.00 C ATOM 54 NH1 ARG A 5 2.726 -10.712 3.201 1.00 0.00 N ATOM 55 NH2 ARG A 5 1.226 -9.830 1.758 1.00 0.00 N ATOM 0 H ARG A 5 2.277 -3.719 -0.320 1.00 0.00 H new ATOM 0 HA ARG A 5 1.480 -3.956 2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.609 -5.592 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.834 -5.156 2.774 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.348 -6.081 3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.676 -6.906 1.548 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.769 -7.909 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.398 -7.114 4.084 1.00 0.00 H new ATOM 0 HE ARG A 5 1.299 -8.465 4.258 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.312 -10.621 4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.727 -11.582 2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.640 -9.050 1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.227 -10.700 1.225 1.00 0.00 H new ATOM 69 N GLY A 6 4.363 -2.911 1.515 1.00 0.00 N ATOM 70 CA GLY A 6 5.281 -1.737 1.560 1.00 0.00 C ATOM 71 C GLY A 6 5.387 -1.129 0.156 1.00 0.00 C ATOM 72 O GLY A 6 6.284 -0.359 -0.126 1.00 0.00 O ATOM 0 H GLY A 6 4.787 -3.775 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.907 -0.994 2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.266 -2.043 1.913 1.00 0.00 H new ATOM 76 N ASP A 7 4.474 -1.464 -0.725 1.00 0.00 N ATOM 77 CA ASP A 7 4.524 -0.902 -2.110 1.00 0.00 C ATOM 78 C ASP A 7 3.219 -0.180 -2.423 1.00 0.00 C ATOM 79 O ASP A 7 3.210 0.974 -2.807 1.00 0.00 O ATOM 80 CB ASP A 7 4.704 -2.109 -3.034 1.00 0.00 C ATOM 81 CG ASP A 7 6.070 -2.751 -2.784 1.00 0.00 C ATOM 82 OD1 ASP A 7 7.067 -2.091 -3.029 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.095 -3.894 -2.354 1.00 0.00 O ATOM 0 H ASP A 7 3.698 -2.101 -0.544 1.00 0.00 H new ATOM 0 HA ASP A 7 5.331 -0.180 -2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.912 -2.836 -2.857 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.623 -1.797 -4.075 1.00 0.00 H new ATOM 88 N CYS A 8 2.114 -0.840 -2.229 1.00 0.00 N ATOM 89 CA CYS A 8 0.804 -0.184 -2.476 1.00 0.00 C ATOM 90 C CYS A 8 0.373 0.517 -1.187 1.00 0.00 C ATOM 91 O CYS A 8 -0.791 0.578 -0.857 1.00 0.00 O ATOM 92 CB CYS A 8 -0.162 -1.319 -2.823 1.00 0.00 C ATOM 93 SG CYS A 8 0.401 -2.175 -4.319 1.00 0.00 S ATOM 0 H CYS A 8 2.062 -1.807 -1.909 1.00 0.00 H new ATOM 0 HA CYS A 8 0.836 0.556 -3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.223 -2.022 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.165 -0.920 -2.978 1.00 0.00 H new ATOM 98 N PHE A 9 1.327 1.020 -0.448 1.00 0.00 N ATOM 99 CA PHE A 9 1.026 1.698 0.843 1.00 0.00 C ATOM 100 C PHE A 9 0.071 2.879 0.636 1.00 0.00 C ATOM 101 O PHE A 9 -0.087 3.373 -0.463 1.00 0.00 O ATOM 102 CB PHE A 9 2.383 2.198 1.356 1.00 0.00 C ATOM 103 CG PHE A 9 2.976 3.178 0.369 1.00 0.00 C ATOM 104 CD1 PHE A 9 2.534 4.507 0.348 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.968 2.759 -0.524 1.00 0.00 C ATOM 106 CE1 PHE A 9 3.080 5.413 -0.568 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.515 3.666 -1.440 1.00 0.00 C ATOM 108 CZ PHE A 9 4.072 4.993 -1.461 1.00 0.00 C ATOM 0 H PHE A 9 2.317 0.988 -0.691 1.00 0.00 H new ATOM 0 HA PHE A 9 0.538 1.023 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.261 2.676 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.061 1.356 1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.771 4.833 1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.312 1.735 -0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.736 6.437 -0.586 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.279 3.341 -2.131 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.496 5.693 -2.166 1.00 0.00 H new ATOM 118 N CYS A 10 -0.553 3.342 1.690 1.00 0.00 N ATOM 119 CA CYS A 10 -1.487 4.502 1.561 1.00 0.00 C ATOM 120 C CYS A 10 -1.145 5.583 2.596 1.00 0.00 C ATOM 121 O CYS A 10 -1.901 6.512 2.805 1.00 0.00 O ATOM 122 CB CYS A 10 -2.885 3.935 1.828 1.00 0.00 C ATOM 123 SG CYS A 10 -2.942 3.177 3.474 1.00 0.00 S ATOM 0 H CYS A 10 -0.456 2.967 2.634 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.419 4.967 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.628 4.729 1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.137 3.195 1.069 1.00 0.00 H new ATOM 128 N GLY A 11 -0.015 5.469 3.245 1.00 0.00 N ATOM 129 CA GLY A 11 0.371 6.489 4.263 1.00 0.00 C ATOM 130 C GLY A 11 0.841 5.788 5.540 1.00 0.00 C ATOM 131 O GLY A 11 1.085 4.594 5.482 1.00 0.00 O ATOM 132 OXT GLY A 11 0.948 6.458 6.555 1.00 0.00 O ATOM 0 H GLY A 11 0.657 4.713 3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.165 7.125 3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.477 7.137 4.483 1.00 0.00 H new TER 136 GLY A 11