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 -6.907 1.829 -5.273 1.00 0.00 N ATOM 2 CA ALA A 1 -6.957 1.192 -3.926 1.00 0.00 C ATOM 3 C ALA A 1 -5.564 1.178 -3.294 1.00 0.00 C ATOM 4 O ALA A 1 -4.608 0.711 -3.883 1.00 0.00 O ATOM 5 CB ALA A 1 -7.447 -0.234 -4.179 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.859 1.832 -5.691 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.566 2.807 -5.182 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.261 1.293 -5.887 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.610 1.731 -3.239 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.511 -0.770 -3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.432 -0.203 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.748 -0.747 -4.840 1.00 0.00 H new ATOM 13 N CYS A 2 -5.443 1.686 -2.096 1.00 0.00 N ATOM 14 CA CYS A 2 -4.114 1.707 -1.421 1.00 0.00 C ATOM 15 C CYS A 2 -4.259 1.274 0.028 1.00 0.00 C ATOM 16 O CYS A 2 -4.440 2.076 0.927 1.00 0.00 O ATOM 17 CB CYS A 2 -3.636 3.165 -1.535 1.00 0.00 C ATOM 18 SG CYS A 2 -2.322 3.568 -0.326 1.00 0.00 S ATOM 0 H CYS A 2 -6.209 2.088 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.398 1.020 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.264 3.344 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.483 3.835 -1.383 1.00 0.00 H new ATOM 23 N ASP A 3 -4.123 0.004 0.263 1.00 0.00 N ATOM 24 CA ASP A 3 -4.205 -0.488 1.658 1.00 0.00 C ATOM 25 C ASP A 3 -2.769 -0.561 2.151 1.00 0.00 C ATOM 26 O ASP A 3 -2.427 -0.022 3.180 1.00 0.00 O ATOM 27 CB ASP A 3 -4.862 -1.891 1.615 1.00 0.00 C ATOM 28 CG ASP A 3 -4.205 -2.790 0.561 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.470 -2.588 -0.612 1.00 0.00 O ATOM 30 OD2 ASP A 3 -3.472 -3.689 0.948 1.00 0.00 O ATOM 0 H ASP A 3 -3.960 -0.711 -0.446 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.795 0.148 2.318 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.782 -2.361 2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.925 -1.789 1.396 1.00 0.00 H new ATOM 35 N CYS A 4 -1.914 -1.161 1.376 1.00 0.00 N ATOM 36 CA CYS A 4 -0.472 -1.202 1.717 1.00 0.00 C ATOM 37 C CYS A 4 0.336 -1.692 0.507 1.00 0.00 C ATOM 38 O CYS A 4 1.209 -2.523 0.636 1.00 0.00 O ATOM 39 CB CYS A 4 -0.381 -2.120 2.926 1.00 0.00 C ATOM 40 SG CYS A 4 -0.842 -3.804 2.471 1.00 0.00 S ATOM 0 H CYS A 4 -2.160 -1.633 0.506 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.051 -0.227 1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.634 -2.109 3.324 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.038 -1.757 3.717 1.00 0.00 H new ATOM 45 N ARG A 5 0.017 -1.234 -0.685 1.00 0.00 N ATOM 46 CA ARG A 5 0.758 -1.738 -1.889 1.00 0.00 C ATOM 47 C ARG A 5 0.825 -0.704 -3.013 1.00 0.00 C ATOM 48 O ARG A 5 1.826 -0.576 -3.688 1.00 0.00 O ATOM 49 CB ARG A 5 -0.033 -2.965 -2.355 1.00 0.00 C ATOM 50 CG ARG A 5 0.236 -4.136 -1.412 1.00 0.00 C ATOM 51 CD ARG A 5 0.019 -5.455 -2.158 1.00 0.00 C ATOM 52 NE ARG A 5 -1.410 -5.436 -2.586 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.363 -5.490 -1.694 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.276 -6.323 -0.693 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.406 -4.712 -1.807 1.00 0.00 N ATOM 0 H ARG A 5 -0.711 -0.545 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 5 1.793 -1.965 -1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.099 -2.738 -2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.254 -3.231 -3.372 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.257 -4.084 -1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.427 -4.081 -0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.686 -5.535 -3.017 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.225 -6.310 -1.514 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.644 -5.381 -3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.463 -6.933 -0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.021 -6.364 0.003 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.476 -4.063 -2.591 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.151 -4.753 -1.111 1.00 0.00 H new ATOM 69 N GLY A 6 -0.229 0.025 -3.227 1.00 0.00 N ATOM 70 CA GLY A 6 -0.228 1.046 -4.323 1.00 0.00 C ATOM 71 C GLY A 6 0.680 2.203 -3.905 1.00 0.00 C ATOM 72 O GLY A 6 1.878 2.155 -4.093 1.00 0.00 O ATOM 0 H GLY A 6 -1.096 -0.037 -2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.127 0.603 -5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.240 1.406 -4.507 1.00 0.00 H new ATOM 76 N ASP A 7 0.129 3.230 -3.314 1.00 0.00 N ATOM 77 CA ASP A 7 0.980 4.366 -2.853 1.00 0.00 C ATOM 78 C ASP A 7 1.207 4.194 -1.347 1.00 0.00 C ATOM 79 O ASP A 7 1.374 5.144 -0.605 1.00 0.00 O ATOM 80 CB ASP A 7 0.198 5.647 -3.166 1.00 0.00 C ATOM 81 CG ASP A 7 -1.146 5.636 -2.438 1.00 0.00 C ATOM 82 OD1 ASP A 7 -1.191 6.105 -1.312 1.00 0.00 O ATOM 83 OD2 ASP A 7 -2.110 5.174 -3.024 1.00 0.00 O ATOM 0 H ASP A 7 -0.869 3.331 -3.131 1.00 0.00 H new ATOM 0 HA ASP A 7 1.953 4.406 -3.343 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.777 6.519 -2.862 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.037 5.730 -4.241 1.00 0.00 H new ATOM 88 N CYS A 8 1.235 2.958 -0.919 1.00 0.00 N ATOM 89 CA CYS A 8 1.475 2.618 0.512 1.00 0.00 C ATOM 90 C CYS A 8 2.296 1.323 0.534 1.00 0.00 C ATOM 91 O CYS A 8 2.475 0.698 -0.494 1.00 0.00 O ATOM 92 CB CYS A 8 0.086 2.443 1.170 1.00 0.00 C ATOM 93 SG CYS A 8 -1.174 1.918 -0.048 1.00 0.00 S ATOM 0 H CYS A 8 1.097 2.148 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 8 2.025 3.384 1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.151 1.704 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.221 3.383 1.630 1.00 0.00 H new ATOM 98 N PHE A 9 2.846 0.924 1.653 1.00 0.00 N ATOM 99 CA PHE A 9 3.687 -0.324 1.638 1.00 0.00 C ATOM 100 C PHE A 9 3.416 -1.242 2.840 1.00 0.00 C ATOM 101 O PHE A 9 3.675 -0.899 3.978 1.00 0.00 O ATOM 102 CB PHE A 9 5.138 0.174 1.656 1.00 0.00 C ATOM 103 CG PHE A 9 5.402 1.019 2.886 1.00 0.00 C ATOM 104 CD1 PHE A 9 4.987 2.355 2.922 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.057 0.461 3.992 1.00 0.00 C ATOM 106 CE1 PHE A 9 5.243 3.138 4.054 1.00 0.00 C ATOM 107 CE2 PHE A 9 6.312 1.245 5.124 1.00 0.00 C ATOM 108 CZ PHE A 9 5.896 2.580 5.159 1.00 0.00 C ATOM 0 H PHE A 9 2.757 1.390 2.556 1.00 0.00 H new ATOM 0 HA PHE A 9 3.457 -0.930 0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.819 -0.677 1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.338 0.759 0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.469 2.782 2.076 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.365 -0.574 3.971 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.936 4.173 4.075 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.830 0.819 5.970 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.079 3.180 6.038 1.00 0.00 H new ATOM 118 N CYS A 10 2.917 -2.428 2.574 1.00 0.00 N ATOM 119 CA CYS A 10 2.631 -3.395 3.681 1.00 0.00 C ATOM 120 C CYS A 10 3.933 -3.806 4.374 1.00 0.00 C ATOM 121 O CYS A 10 3.934 -4.268 5.496 1.00 0.00 O ATOM 122 CB CYS A 10 2.015 -4.622 2.987 1.00 0.00 C ATOM 123 SG CYS A 10 0.353 -4.941 3.632 1.00 0.00 S ATOM 0 H CYS A 10 2.696 -2.767 1.638 1.00 0.00 H new ATOM 0 HA CYS A 10 1.974 -2.964 4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.969 -4.455 1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.648 -5.495 3.147 1.00 0.00 H new ATOM 128 N GLY A 11 5.039 -3.603 3.725 1.00 0.00 N ATOM 129 CA GLY A 11 6.356 -3.950 4.344 1.00 0.00 C ATOM 130 C GLY A 11 6.519 -5.469 4.369 1.00 0.00 C ATOM 131 O GLY A 11 7.442 -5.936 5.014 1.00 0.00 O ATOM 132 OXT GLY A 11 5.718 -6.137 3.739 1.00 0.00 O ATOM 0 H GLY A 11 5.095 -3.209 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.168 -3.495 3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.411 -3.550 5.357 1.00 0.00 H new TER 136 GLY A 11