USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 92 hydrogens (12 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 NoAdj-H: A 4 DBB H : A 4 DBB N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 11 DBB H1 : A 11 DBB N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 11 DBB H : A 11 DBB N : A 10 LYS C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -170:sc= 0 (180deg=-0.105) USER MOD Single : A 2 CYS SG : rot 100:sc= -23! USER MOD Single : A 8 CYS SG : rot 93:sc= -18.1! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot -60:sc= -20.6! USER MOD Single : A 15 SER OG : rot 59:sc= 0.929 USER MOD Single : A 16 CYS SG : rot -160:sc= -17.7! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.434 0.932 -4.102 1.00 61.44 N ATOM 2 CA ALA A 1 2.219 0.193 -5.084 1.00 4.25 C ATOM 3 C ALA A 1 1.348 -0.793 -5.854 1.00 23.21 C ATOM 4 O ALA A 1 1.509 -0.967 -7.062 1.00 52.24 O ATOM 5 CB ALA A 1 3.367 -0.535 -4.401 1.00 25.25 C ATOM 0 H1 ALA A 1 2.006 1.708 -3.713 1.00 61.44 H new ATOM 0 H2 ALA A 1 0.585 1.323 -4.559 1.00 61.44 H new ATOM 0 H3 ALA A 1 1.149 0.293 -3.333 1.00 61.44 H new ATOM 0 HA ALA A 1 2.629 0.908 -5.797 1.00 4.25 H new ATOM 0 HB1 ALA A 1 3.945 -1.083 -5.146 1.00 25.25 H new ATOM 0 HB2 ALA A 1 4.011 0.189 -3.902 1.00 25.25 H new ATOM 0 HB3 ALA A 1 2.968 -1.234 -3.665 1.00 25.25 H new ATOM 11 N CYS A 2 0.426 -1.438 -5.147 1.00 61.23 N ATOM 12 CA CYS A 2 -0.470 -2.409 -5.764 1.00 12.42 C ATOM 13 C CYS A 2 -1.626 -1.708 -6.472 1.00 33.11 C ATOM 14 O CYS A 2 -2.193 -2.235 -7.428 1.00 34.10 O ATOM 15 CB CYS A 2 -1.014 -3.374 -4.709 1.00 21.21 C ATOM 16 SG CYS A 2 -1.197 -5.089 -5.295 1.00 33.31 S ATOM 0 H CYS A 2 0.280 -1.306 -4.146 1.00 61.23 H new ATOM 0 HA CYS A 2 0.098 -2.973 -6.504 1.00 12.42 H new ATOM 0 HB2 CYS A 2 -0.348 -3.365 -3.846 1.00 21.21 H new ATOM 0 HB3 CYS A 2 -1.984 -3.013 -4.367 1.00 21.21 H new ATOM 0 HG CYS A 2 -0.186 -5.797 -4.886 1.00 33.31 H new ATOM 21 N GLY A 3 -1.970 -0.515 -5.995 1.00 30.52 N ATOM 22 CA GLY A 3 -3.056 0.238 -6.594 1.00 11.15 C ATOM 23 C GLY A 3 -4.297 0.257 -5.724 1.00 34.23 C ATOM 24 O GLY A 3 -4.946 1.290 -5.558 1.00 0.41 O ATOM 0 H GLY A 3 -1.516 -0.057 -5.205 1.00 30.52 H new ATOM 0 HA2 GLY A 3 -2.728 1.261 -6.776 1.00 11.15 H new ATOM 0 HA3 GLY A 3 -3.302 -0.194 -7.564 1.00 11.15 H new HETATM 28 N DBB A 4 -4.637 -0.888 -5.163 1.00 52.24 N HETATM 29 CA DBB A 4 -5.821 -0.947 -4.321 1.00 72.53 C HETATM 30 C DBB A 4 -7.072 -0.330 -4.972 1.00 32.14 C HETATM 31 O DBB A 4 -7.743 0.465 -4.315 1.00 22.15 O HETATM 32 CB DBB A 4 -6.056 -2.417 -3.919 1.00 30.44 C HETATM 33 CG DBB A 4 -7.149 -2.489 -2.865 1.00 23.25 C HETATM 0 HG3 DBB A 4 -6.846 -1.918 -1.987 1.00 23.25 H new HETATM 0 HG2 DBB A 4 -8.072 -2.072 -3.269 1.00 23.25 H new HETATM 0 HG1 DBB A 4 -7.314 -3.529 -2.582 1.00 23.25 H new HETATM 0 HB3 DBB A 4 -6.341 -3.003 -4.793 1.00 30.44 H new HETATM 0 HB2 DBB A 4 -5.134 -2.850 -3.531 1.00 30.44 H new HETATM 0 HA DBB A 4 -5.641 -0.336 -3.436 1.00 72.53 H new HETATM 0 H1 DBB A 4 -3.753 -1.269 -4.827 1.00 52.24 H new ATOM 40 N GLY A 5 -7.352 -0.642 -6.234 1.00 24.04 N ATOM 41 CA GLY A 5 -8.488 -0.045 -6.911 1.00 64.02 C ATOM 42 C GLY A 5 -8.734 -0.654 -8.277 1.00 62.41 C ATOM 43 O GLY A 5 -8.319 -0.101 -9.295 1.00 43.33 O ATOM 0 H GLY A 5 -6.812 -1.297 -6.799 1.00 24.04 H new ATOM 0 HA2 GLY A 5 -9.379 -0.168 -6.296 1.00 64.02 H new ATOM 0 HA3 GLY A 5 -8.321 1.027 -7.019 1.00 64.02 H new ATOM 47 N ASP A 6 -9.409 -1.798 -8.300 1.00 33.12 N ATOM 48 CA ASP A 6 -9.710 -2.484 -9.551 1.00 43.02 C ATOM 49 C ASP A 6 -8.427 -2.886 -10.272 1.00 42.53 C ATOM 50 O ASP A 6 -8.120 -2.372 -11.347 1.00 41.31 O ATOM 51 CB ASP A 6 -10.560 -1.591 -10.456 1.00 2.41 C ATOM 52 CG ASP A 6 -12.046 -1.797 -10.241 1.00 53.24 C ATOM 53 OD1 ASP A 6 -12.509 -2.951 -10.362 1.00 52.42 O ATOM 54 OD2 ASP A 6 -12.747 -0.805 -9.952 1.00 2.51 O ATOM 0 H ASP A 6 -9.758 -2.270 -7.466 1.00 33.12 H new ATOM 0 HA ASP A 6 -10.272 -3.388 -9.315 1.00 43.02 H new ATOM 0 HB2 ASP A 6 -10.310 -0.547 -10.269 1.00 2.41 H new ATOM 0 HB3 ASP A 6 -10.315 -1.796 -11.498 1.00 2.41 H new ATOM 59 N GLY A 7 -7.680 -3.807 -9.672 1.00 22.31 N ATOM 60 CA GLY A 7 -6.438 -4.261 -10.270 1.00 71.15 C ATOM 61 C GLY A 7 -5.343 -4.471 -9.244 1.00 64.32 C ATOM 62 O GLY A 7 -4.177 -4.163 -9.497 1.00 34.13 O ATOM 0 H GLY A 7 -7.913 -4.247 -8.782 1.00 22.31 H new ATOM 0 HA2 GLY A 7 -6.615 -5.195 -10.804 1.00 71.15 H new ATOM 0 HA3 GLY A 7 -6.105 -3.531 -11.008 1.00 71.15 H new ATOM 66 N CYS A 8 -5.716 -4.996 -8.082 1.00 3.02 N ATOM 67 CA CYS A 8 -4.757 -5.245 -7.012 1.00 33.31 C ATOM 68 C CYS A 8 -4.954 -6.637 -6.418 1.00 74.34 C ATOM 69 O CYS A 8 -6.084 -7.082 -6.215 1.00 64.44 O ATOM 70 CB CYS A 8 -4.898 -4.187 -5.916 1.00 21.00 C ATOM 71 SG CYS A 8 -6.622 -3.752 -5.519 1.00 42.14 S ATOM 0 H CYS A 8 -6.676 -5.257 -7.857 1.00 3.02 H new ATOM 0 HA CYS A 8 -3.755 -5.188 -7.436 1.00 33.31 H new ATOM 0 HB2 CYS A 8 -4.408 -4.549 -5.012 1.00 21.00 H new ATOM 0 HB3 CYS A 8 -4.369 -3.286 -6.226 1.00 21.00 H new ATOM 0 HG CYS A 8 -7.040 -4.490 -4.534 1.00 42.14 H new ATOM 76 N ALA A 9 -3.847 -7.319 -6.142 1.00 54.15 N ATOM 77 CA ALA A 9 -3.898 -8.659 -5.570 1.00 40.44 C ATOM 78 C ALA A 9 -4.466 -8.630 -4.156 1.00 33.44 C ATOM 79 O ALA A 9 -4.866 -7.578 -3.657 1.00 30.24 O ATOM 80 CB ALA A 9 -2.512 -9.286 -5.572 1.00 3.20 C ATOM 0 H ALA A 9 -2.904 -6.966 -6.305 1.00 54.15 H new ATOM 0 HA ALA A 9 -4.560 -9.266 -6.187 1.00 40.44 H new ATOM 0 HB1 ALA A 9 -2.565 -10.286 -5.142 1.00 3.20 H new ATOM 0 HB2 ALA A 9 -2.143 -9.350 -6.596 1.00 3.20 H new ATOM 0 HB3 ALA A 9 -1.834 -8.672 -4.980 1.00 3.20 H new ATOM 86 N LYS A 10 -4.500 -9.793 -3.513 1.00 73.14 N ATOM 87 CA LYS A 10 -5.019 -9.903 -2.155 1.00 52.42 C ATOM 88 C LYS A 10 -4.029 -10.630 -1.251 1.00 42.23 C ATOM 89 O LYS A 10 -3.161 -11.370 -1.715 1.00 43.21 O ATOM 90 CB LYS A 10 -6.360 -10.640 -2.158 1.00 12.15 C ATOM 91 CG LYS A 10 -6.234 -12.132 -2.413 1.00 4.13 C ATOM 92 CD LYS A 10 -7.587 -12.821 -2.375 1.00 13.02 C ATOM 93 CE LYS A 10 -7.510 -14.233 -2.936 1.00 10.43 C ATOM 94 NZ LYS A 10 -8.554 -15.119 -2.352 1.00 31.42 N ATOM 0 H LYS A 10 -4.174 -10.673 -3.912 1.00 73.14 H new ATOM 0 HA LYS A 10 -5.166 -8.895 -1.766 1.00 52.42 H new ATOM 0 HB2 LYS A 10 -6.853 -10.484 -1.198 1.00 12.15 H new ATOM 0 HB3 LYS A 10 -7.004 -10.203 -2.921 1.00 12.15 H new ATOM 0 HG2 LYS A 10 -5.768 -12.298 -3.384 1.00 4.13 H new ATOM 0 HG3 LYS A 10 -5.578 -12.576 -1.664 1.00 4.13 H new ATOM 0 HD2 LYS A 10 -7.950 -12.856 -1.348 1.00 13.02 H new ATOM 0 HD3 LYS A 10 -8.309 -12.239 -2.948 1.00 13.02 H new ATOM 0 HE2 LYS A 10 -7.626 -14.200 -4.019 1.00 10.43 H new ATOM 0 HE3 LYS A 10 -6.524 -14.651 -2.733 1.00 10.43 H new ATOM 0 HZ1 LYS A 10 -8.468 -16.072 -2.760 1.00 31.42 H new ATOM 0 HZ2 LYS A 10 -8.428 -15.171 -1.321 1.00 31.42 H new ATOM 0 HZ3 LYS A 10 -9.496 -14.734 -2.567 1.00 31.42 H new HETATM 108 N DBB A 11 -4.160 -10.420 0.044 1.00 4.12 N HETATM 109 CA DBB A 11 -3.249 -11.075 0.970 1.00 75.33 C HETATM 110 C DBB A 11 -1.878 -10.385 1.079 1.00 71.12 C HETATM 111 O DBB A 11 -1.795 -9.194 0.779 1.00 52.33 O HETATM 112 CB DBB A 11 -3.945 -11.179 2.342 1.00 11.11 C HETATM 113 CG DBB A 11 -3.115 -12.051 3.270 1.00 13.11 C HETATM 0 HG3 DBB A 11 -3.013 -13.047 2.839 1.00 13.11 H new HETATM 0 HG2 DBB A 11 -2.127 -11.609 3.398 1.00 13.11 H new HETATM 0 HG1 DBB A 11 -3.608 -12.123 4.239 1.00 13.11 H new HETATM 0 HB3 DBB A 11 -4.069 -10.186 2.774 1.00 11.11 H new HETATM 0 HB2 DBB A 11 -4.942 -11.603 2.224 1.00 11.11 H new HETATM 0 HA DBB A 11 -3.026 -12.069 0.582 1.00 75.33 H new ATOM 120 N CYS A 12 -0.848 -11.088 1.539 1.00 55.12 N ATOM 121 CA CYS A 12 0.467 -10.487 1.722 1.00 22.21 C ATOM 122 C CYS A 12 1.155 -10.265 0.379 1.00 45.55 C ATOM 123 O CYS A 12 1.915 -11.112 -0.089 1.00 62.12 O ATOM 124 CB CYS A 12 1.337 -11.377 2.612 1.00 5.42 C ATOM 125 SG CYS A 12 2.856 -10.569 3.213 1.00 52.21 S ATOM 0 H CYS A 12 -0.899 -12.075 1.792 1.00 55.12 H new ATOM 0 HA CYS A 12 0.333 -9.520 2.206 1.00 22.21 H new ATOM 0 HB2 CYS A 12 0.748 -11.702 3.469 1.00 5.42 H new ATOM 0 HB3 CYS A 12 1.611 -12.273 2.055 1.00 5.42 H new ATOM 0 HG CYS A 12 3.583 -10.203 2.199 1.00 52.21 H new ATOM 130 N ALA A 13 0.884 -9.118 -0.237 1.00 34.25 N ATOM 131 CA ALA A 13 1.478 -8.783 -1.524 1.00 51.35 C ATOM 132 C ALA A 13 1.005 -7.416 -2.008 1.00 1.11 C ATOM 133 O ALA A 13 1.768 -6.699 -2.653 1.00 43.55 O ATOM 134 CB ALA A 13 1.146 -9.853 -2.554 1.00 14.31 C ATOM 0 H ALA A 13 0.256 -8.406 0.136 1.00 34.25 H new ATOM 0 HA ALA A 13 2.560 -8.740 -1.396 1.00 51.35 H new ATOM 0 HB1 ALA A 13 1.596 -9.589 -3.511 1.00 14.31 H new ATOM 0 HB2 ALA A 13 1.539 -10.813 -2.220 1.00 14.31 H new ATOM 0 HB3 ALA A 13 0.064 -9.924 -2.669 1.00 14.31 H new ATOM 140 N ALA A 14 -0.232 -7.082 -1.692 1.00 41.23 N ATOM 141 CA ALA A 14 -0.836 -5.817 -2.070 1.00 42.22 C ATOM 142 C ALA A 14 -1.891 -5.431 -0.940 1.00 60.01 C ATOM 143 O ALA A 14 -1.650 -4.535 -0.131 1.00 51.02 O ATOM 144 CB ALA A 14 -1.534 -5.862 -3.379 1.00 15.24 C ATOM 0 H ALA A 14 -0.854 -7.689 -1.159 1.00 41.23 H new ATOM 0 HA ALA A 14 -0.037 -5.082 -2.168 1.00 42.22 H new ATOM 0 HB1 ALA A 14 -1.961 -4.883 -3.597 1.00 15.24 H new ATOM 0 HB2 ALA A 14 -0.824 -6.131 -4.161 1.00 15.24 H new ATOM 0 HB3 ALA A 14 -2.330 -6.605 -3.341 1.00 15.24 H new ATOM 149 N SER A 15 -3.031 -6.114 -0.945 1.00 31.20 N ATOM 150 CA SER A 15 -4.090 -5.841 0.020 1.00 70.23 C ATOM 151 C SER A 15 -3.559 -5.925 1.448 1.00 72.55 C ATOM 152 O SER A 15 -3.418 -4.911 2.131 1.00 43.12 O ATOM 153 CB SER A 15 -5.245 -6.827 -0.166 1.00 61.22 C ATOM 154 OG SER A 15 -5.855 -6.665 -1.435 1.00 65.31 O ATOM 0 H SER A 15 -3.245 -6.860 -1.606 1.00 31.20 H new ATOM 0 HA SER A 15 -4.454 -4.829 -0.154 1.00 70.23 H new ATOM 0 HB2 SER A 15 -4.876 -7.848 -0.064 1.00 61.22 H new ATOM 0 HB3 SER A 15 -5.986 -6.676 0.619 1.00 61.22 H new ATOM 0 HG SER A 15 -5.188 -6.807 -2.139 1.00 65.31 H new ATOM 160 N CYS A 16 -3.267 -7.143 1.892 1.00 3.03 N ATOM 161 CA CYS A 16 -2.752 -7.363 3.238 1.00 2.34 C ATOM 162 C CYS A 16 -1.243 -7.138 3.287 1.00 13.22 C ATOM 163 O CYS A 16 -0.552 -7.277 2.279 1.00 43.12 O ATOM 164 CB CYS A 16 -3.083 -8.781 3.708 1.00 5.44 C ATOM 165 SG CYS A 16 -4.736 -9.362 3.211 1.00 21.03 S ATOM 0 H CYS A 16 -3.378 -7.993 1.339 1.00 3.03 H new ATOM 0 HA CYS A 16 -3.230 -6.646 3.905 1.00 2.34 H new ATOM 0 HB2 CYS A 16 -2.334 -9.467 3.313 1.00 5.44 H new ATOM 0 HB3 CYS A 16 -3.008 -8.819 4.795 1.00 5.44 H new ATOM 0 HG CYS A 16 -5.096 -10.352 3.974 1.00 21.03 H new ATOM 170 N ALA A 17 -0.740 -6.790 4.467 1.00 14.41 N ATOM 171 CA ALA A 17 0.685 -6.548 4.648 1.00 5.35 C ATOM 172 C ALA A 17 1.394 -7.798 5.158 1.00 30.20 C ATOM 173 O ALA A 17 2.623 -7.821 5.222 1.00 15.02 O ATOM 174 CB ALA A 17 0.906 -5.386 5.606 1.00 21.44 C ATOM 0 H ALA A 17 -1.299 -6.670 5.312 1.00 14.41 H new ATOM 0 HA ALA A 17 1.110 -6.291 3.678 1.00 5.35 H new ATOM 0 HB1 ALA A 17 1.975 -5.217 5.732 1.00 21.44 H new ATOM 0 HB2 ALA A 17 0.441 -4.487 5.201 1.00 21.44 H new ATOM 0 HB3 ALA A 17 0.460 -5.621 6.572 1.00 21.44 H new ATOM 180 N ALA A 18 0.618 -8.806 5.509 1.00 73.04 N ATOM 181 CA ALA A 18 1.130 -10.069 6.009 1.00 2.44 C ATOM 182 C ALA A 18 1.613 -9.831 7.509 1.00 3.52 C ATOM 183 O ALA A 18 1.052 -10.392 8.450 1.00 54.22 O ATOM 184 CB ALA A 18 2.269 -10.600 5.221 1.00 44.22 C ATOM 0 H ALA A 18 -0.400 -8.771 5.454 1.00 73.04 H new ATOM 0 HA ALA A 18 0.330 -10.806 5.936 1.00 2.44 H new ATOM 0 HB1 ALA A 18 2.600 -11.545 5.651 1.00 44.22 H new ATOM 0 HB2 ALA A 18 1.954 -10.761 4.190 1.00 44.22 H new ATOM 0 HB3 ALA A 18 3.091 -9.884 5.242 1.00 44.22 H new ATOM 189 N SER A 19 2.654 -9.019 7.668 1.00 60.01 N ATOM 190 CA SER A 19 3.210 -8.738 8.986 1.00 24.22 C ATOM 191 C SER A 19 2.131 -8.220 9.932 1.00 44.51 C ATOM 192 O SER A 19 1.707 -8.920 10.849 1.00 20.41 O ATOM 193 CB SER A 19 4.344 -7.716 8.878 1.00 73.34 C ATOM 194 OG SER A 19 3.833 -6.403 8.723 1.00 24.32 O ATOM 0 H SER A 19 3.129 -8.544 6.900 1.00 60.01 H new ATOM 0 HA SER A 19 3.607 -9.669 9.391 1.00 24.22 H new ATOM 0 HB2 SER A 19 4.968 -7.764 9.771 1.00 73.34 H new ATOM 0 HB3 SER A 19 4.982 -7.964 8.030 1.00 73.34 H new ATOM 0 HG SER A 19 4.577 -5.768 8.658 1.00 24.32 H new TER 200 SER A 19