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+ -125:sc= 0.0692 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.728 4.524 2.025 1.00 0.00 N ATOM 2 CA ALA A 1 3.807 3.527 1.768 1.00 0.00 C ATOM 3 C ALA A 1 3.342 2.493 0.738 1.00 0.00 C ATOM 4 O ALA A 1 2.358 2.683 0.061 1.00 0.00 O ATOM 5 CB ALA A 1 4.061 2.859 3.119 1.00 0.00 C ATOM 0 H1 ALA A 1 3.095 5.483 1.860 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.929 4.344 1.384 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.406 4.441 3.011 1.00 0.00 H new ATOM 0 HA ALA A 1 4.708 3.991 1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.845 2.110 3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.373 3.611 3.844 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.146 2.379 3.466 1.00 0.00 H new ATOM 13 N CYS A 2 4.045 1.399 0.631 1.00 0.00 N ATOM 14 CA CYS A 2 3.661 0.329 -0.334 1.00 0.00 C ATOM 15 C CYS A 2 3.920 -1.026 0.319 1.00 0.00 C ATOM 16 O CYS A 2 4.955 -1.631 0.119 1.00 0.00 O ATOM 17 CB CYS A 2 4.571 0.535 -1.548 1.00 0.00 C ATOM 18 SG CYS A 2 3.597 0.387 -3.068 1.00 0.00 S ATOM 0 H CYS A 2 4.881 1.198 1.179 1.00 0.00 H new ATOM 0 HA CYS A 2 2.611 0.366 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.042 1.517 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.373 -0.204 -1.544 1.00 0.00 H new ATOM 23 N ASP A 3 3.003 -1.499 1.114 1.00 0.00 N ATOM 24 CA ASP A 3 3.232 -2.812 1.793 1.00 0.00 C ATOM 25 C ASP A 3 2.010 -3.704 1.692 1.00 0.00 C ATOM 26 O ASP A 3 2.058 -4.766 1.106 1.00 0.00 O ATOM 27 CB ASP A 3 3.522 -2.460 3.253 1.00 0.00 C ATOM 28 CG ASP A 3 5.004 -2.117 3.412 1.00 0.00 C ATOM 29 OD1 ASP A 3 5.823 -2.990 3.177 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.295 -0.987 3.767 1.00 0.00 O ATOM 0 H ASP A 3 2.115 -1.044 1.324 1.00 0.00 H new ATOM 0 HA ASP A 3 4.050 -3.365 1.331 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.907 -1.615 3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.261 -3.298 3.899 1.00 0.00 H new ATOM 35 N CYS A 4 0.927 -3.285 2.261 1.00 0.00 N ATOM 36 CA CYS A 4 -0.319 -4.109 2.196 1.00 0.00 C ATOM 37 C CYS A 4 -0.630 -4.416 0.721 1.00 0.00 C ATOM 38 O CYS A 4 0.112 -5.116 0.062 1.00 0.00 O ATOM 39 CB CYS A 4 -1.430 -3.255 2.831 1.00 0.00 C ATOM 40 SG CYS A 4 -0.914 -2.621 4.447 1.00 0.00 S ATOM 0 H CYS A 4 0.840 -2.407 2.772 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.224 -5.059 2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.677 -2.423 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.335 -3.853 2.942 1.00 0.00 H new ATOM 45 N ARG A 5 -1.696 -3.890 0.181 1.00 0.00 N ATOM 46 CA ARG A 5 -1.991 -4.155 -1.249 1.00 0.00 C ATOM 47 C ARG A 5 -2.829 -3.012 -1.818 1.00 0.00 C ATOM 48 O ARG A 5 -2.311 -2.032 -2.315 1.00 0.00 O ATOM 49 CB ARG A 5 -2.757 -5.482 -1.265 1.00 0.00 C ATOM 50 CG ARG A 5 -1.775 -6.638 -1.466 1.00 0.00 C ATOM 51 CD ARG A 5 -2.491 -7.806 -2.150 1.00 0.00 C ATOM 52 NE ARG A 5 -1.624 -8.167 -3.306 1.00 0.00 N ATOM 53 CZ ARG A 5 -0.910 -9.258 -3.270 1.00 0.00 C ATOM 54 NH1 ARG A 5 -1.489 -10.413 -3.084 1.00 0.00 N ATOM 55 NH2 ARG A 5 0.385 -9.195 -3.421 1.00 0.00 N ATOM 0 H ARG A 5 -2.367 -3.294 0.666 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.093 -4.219 -1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.300 -5.611 -0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.497 -5.477 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.931 -6.310 -2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.372 -6.958 -0.505 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.611 -8.648 -1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.489 -7.518 -2.480 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.589 -7.561 -4.126 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.501 -10.463 -2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.929 -11.265 -3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.838 -8.293 -3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.944 -10.048 -3.393 1.00 0.00 H new ATOM 69 N GLY A 6 -4.120 -3.130 -1.725 1.00 0.00 N ATOM 70 CA GLY A 6 -5.021 -2.057 -2.235 1.00 0.00 C ATOM 71 C GLY A 6 -5.355 -1.102 -1.086 1.00 0.00 C ATOM 72 O GLY A 6 -6.406 -0.493 -1.061 1.00 0.00 O ATOM 0 H GLY A 6 -4.598 -3.932 -1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.538 -1.514 -3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.934 -2.493 -2.641 1.00 0.00 H new ATOM 76 N ASP A 7 -4.465 -0.966 -0.135 1.00 0.00 N ATOM 77 CA ASP A 7 -4.728 -0.048 1.013 1.00 0.00 C ATOM 78 C ASP A 7 -3.456 0.714 1.374 1.00 0.00 C ATOM 79 O ASP A 7 -3.456 1.926 1.473 1.00 0.00 O ATOM 80 CB ASP A 7 -5.166 -0.956 2.163 1.00 0.00 C ATOM 81 CG ASP A 7 -6.642 -1.318 1.993 1.00 0.00 C ATOM 82 OD1 ASP A 7 -7.471 -0.446 2.194 1.00 0.00 O ATOM 83 OD2 ASP A 7 -6.918 -2.459 1.665 1.00 0.00 O ATOM 0 H ASP A 7 -3.568 -1.451 -0.105 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.489 0.698 0.782 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.558 -1.861 2.178 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.012 -0.452 3.117 1.00 0.00 H new ATOM 88 N CYS A 8 -2.365 0.022 1.534 1.00 0.00 N ATOM 89 CA CYS A 8 -1.089 0.719 1.841 1.00 0.00 C ATOM 90 C CYS A 8 -0.397 1.048 0.518 1.00 0.00 C ATOM 91 O CYS A 8 0.808 1.021 0.408 1.00 0.00 O ATOM 92 CB CYS A 8 -0.259 -0.277 2.651 1.00 0.00 C ATOM 93 SG CYS A 8 -1.072 -0.617 4.234 1.00 0.00 S ATOM 0 H CYS A 8 -2.302 -0.994 1.466 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.229 1.646 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.137 -1.203 2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.739 0.125 2.824 1.00 0.00 H new ATOM 98 N PHE A 9 -1.177 1.329 -0.492 1.00 0.00 N ATOM 99 CA PHE A 9 -0.617 1.633 -1.840 1.00 0.00 C ATOM 100 C PHE A 9 0.369 2.805 -1.781 1.00 0.00 C ATOM 101 O PHE A 9 0.380 3.574 -0.840 1.00 0.00 O ATOM 102 CB PHE A 9 -1.831 1.998 -2.704 1.00 0.00 C ATOM 103 CG PHE A 9 -2.585 3.152 -2.081 1.00 0.00 C ATOM 104 CD1 PHE A 9 -2.068 4.450 -2.156 1.00 0.00 C ATOM 105 CD2 PHE A 9 -3.803 2.922 -1.432 1.00 0.00 C ATOM 106 CE1 PHE A 9 -2.768 5.518 -1.582 1.00 0.00 C ATOM 107 CE2 PHE A 9 -4.503 3.990 -0.858 1.00 0.00 C ATOM 108 CZ PHE A 9 -3.986 5.287 -0.933 1.00 0.00 C ATOM 0 H PHE A 9 -2.195 1.361 -0.438 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.062 0.786 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.504 2.267 -3.709 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.489 1.135 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.128 4.628 -2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.203 1.921 -1.374 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.368 6.520 -1.640 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.443 3.812 -0.357 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.527 6.110 -0.490 1.00 0.00 H new ATOM 118 N CYS A 10 1.193 2.944 -2.788 1.00 0.00 N ATOM 119 CA CYS A 10 2.184 4.061 -2.810 1.00 0.00 C ATOM 120 C CYS A 10 2.104 4.809 -4.145 1.00 0.00 C ATOM 121 O CYS A 10 3.048 4.834 -4.912 1.00 0.00 O ATOM 122 CB CYS A 10 3.553 3.389 -2.650 1.00 0.00 C ATOM 123 SG CYS A 10 3.809 2.179 -3.976 1.00 0.00 S ATOM 0 H CYS A 10 1.222 2.328 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 10 1.999 4.792 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.342 4.141 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.614 2.896 -1.680 1.00 0.00 H new ATOM 128 N GLY A 11 0.983 5.416 -4.427 1.00 0.00 N ATOM 129 CA GLY A 11 0.837 6.160 -5.711 1.00 0.00 C ATOM 130 C GLY A 11 -0.254 7.223 -5.566 1.00 0.00 C ATOM 131 O GLY A 11 -1.010 7.142 -4.612 1.00 0.00 O ATOM 132 OXT GLY A 11 -0.315 8.101 -6.411 1.00 0.00 O ATOM 0 H GLY A 11 0.161 5.429 -3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.783 6.630 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.583 5.470 -6.516 1.00 0.00 H new TER 136 GLY A 11