USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 H1 : A 4 DBB N : A 3 GLY C :(H bumps) 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 Set 1.1: A 2 CYS SG : rot -129:sc= -21.6! USER MOD Set 1.2: A 8 CYS SG : rot -90:sc= -19.5! USER MOD Single : A 1 ALA N :NH3+ 169:sc= 0 (180deg=-0.154) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 28:sc= -20.3! USER MOD Single : A 15 SER OG : rot 66:sc= 0.736 USER MOD Single : A 16 CYS SG : rot -147:sc= -17.9! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.328 0.140 0.136 1.00 74.04 N ATOM 2 CA ALA A 1 0.396 0.540 -1.064 1.00 62.13 C ATOM 3 C ALA A 1 -0.086 -0.240 -2.283 1.00 13.04 C ATOM 4 O ALA A 1 0.704 -0.596 -3.158 1.00 14.14 O ATOM 5 CB ALA A 1 1.892 0.343 -0.868 1.00 1.03 C ATOM 0 H1 ALA A 1 0.139 0.543 0.974 1.00 74.04 H new ATOM 0 H2 ALA A 1 -1.306 0.489 0.084 1.00 74.04 H new ATOM 0 H3 ALA A 1 -0.334 -0.897 0.208 1.00 74.04 H new ATOM 0 HA ALA A 1 0.199 1.597 -1.241 1.00 62.13 H new ATOM 0 HB1 ALA A 1 2.420 0.646 -1.772 1.00 1.03 H new ATOM 0 HB2 ALA A 1 2.232 0.950 -0.029 1.00 1.03 H new ATOM 0 HB3 ALA A 1 2.097 -0.708 -0.663 1.00 1.03 H new ATOM 11 N CYS A 2 -1.388 -0.503 -2.333 1.00 62.42 N ATOM 12 CA CYS A 2 -1.976 -1.242 -3.444 1.00 33.45 C ATOM 13 C CYS A 2 -3.114 -0.451 -4.081 1.00 54.24 C ATOM 14 O CYS A 2 -3.884 0.215 -3.391 1.00 55.30 O ATOM 15 CB CYS A 2 -2.492 -2.601 -2.963 1.00 44.44 C ATOM 16 SG CYS A 2 -2.826 -3.786 -4.306 1.00 3.03 S ATOM 0 H CYS A 2 -2.055 -0.215 -1.617 1.00 62.42 H new ATOM 0 HA CYS A 2 -1.201 -1.399 -4.194 1.00 33.45 H new ATOM 0 HB2 CYS A 2 -1.760 -3.036 -2.283 1.00 44.44 H new ATOM 0 HB3 CYS A 2 -3.407 -2.449 -2.391 1.00 44.44 H new ATOM 0 HG CYS A 2 -4.023 -4.273 -4.167 1.00 3.03 H new ATOM 21 N GLY A 3 -3.214 -0.530 -5.405 1.00 44.40 N ATOM 22 CA GLY A 3 -4.260 0.184 -6.114 1.00 62.42 C ATOM 23 C GLY A 3 -5.648 -0.229 -5.667 1.00 72.14 C ATOM 24 O GLY A 3 -6.628 0.483 -5.888 1.00 75.21 O ATOM 0 H GLY A 3 -2.589 -1.076 -5.999 1.00 44.40 H new ATOM 0 HA2 GLY A 3 -4.135 1.255 -5.957 1.00 62.42 H new ATOM 0 HA3 GLY A 3 -4.158 0.004 -7.184 1.00 62.42 H new HETATM 28 N DBB A 4 -5.742 -1.384 -5.037 1.00 44.21 N HETATM 29 CA DBB A 4 -7.043 -1.848 -4.585 1.00 74.24 C HETATM 30 C DBB A 4 -8.025 -2.144 -5.734 1.00 22.45 C HETATM 31 O DBB A 4 -9.232 -2.082 -5.504 1.00 2.11 O HETATM 32 CB DBB A 4 -6.832 -3.082 -3.685 1.00 34.11 C HETATM 33 CG DBB A 4 -8.146 -3.459 -3.020 1.00 10.13 C HETATM 0 HG3 DBB A 4 -8.499 -2.625 -2.414 1.00 10.13 H new HETATM 0 HG2 DBB A 4 -8.887 -3.691 -3.785 1.00 10.13 H new HETATM 0 HG1 DBB A 4 -7.995 -4.331 -2.384 1.00 10.13 H new HETATM 0 HB3 DBB A 4 -6.460 -3.918 -4.278 1.00 34.11 H new HETATM 0 HB2 DBB A 4 -6.078 -2.868 -2.928 1.00 34.11 H new HETATM 0 HA DBB A 4 -7.514 -1.044 -4.020 1.00 74.24 H new ATOM 40 N GLY A 5 -7.531 -2.408 -6.940 1.00 3.05 N ATOM 41 CA GLY A 5 -8.413 -2.640 -8.068 1.00 41.42 C ATOM 42 C GLY A 5 -7.668 -2.680 -9.388 1.00 0.43 C ATOM 43 O GLY A 5 -6.665 -1.988 -9.563 1.00 43.11 O ATOM 0 H GLY A 5 -6.536 -2.465 -7.155 1.00 3.05 H new ATOM 0 HA2 GLY A 5 -8.942 -3.582 -7.924 1.00 41.42 H new ATOM 0 HA3 GLY A 5 -9.167 -1.854 -8.104 1.00 41.42 H new ATOM 47 N ASP A 6 -8.158 -3.492 -10.317 1.00 61.24 N ATOM 48 CA ASP A 6 -7.531 -3.620 -11.628 1.00 74.50 C ATOM 49 C ASP A 6 -6.037 -3.893 -11.491 1.00 44.55 C ATOM 50 O ASP A 6 -5.214 -3.218 -12.109 1.00 24.01 O ATOM 51 CB ASP A 6 -7.758 -2.352 -12.452 1.00 14.12 C ATOM 52 CG ASP A 6 -7.698 -2.612 -13.944 1.00 74.31 C ATOM 53 OD1 ASP A 6 -8.627 -2.182 -14.660 1.00 14.24 O ATOM 54 OD2 ASP A 6 -6.722 -3.246 -14.397 1.00 12.43 O ATOM 0 H ASP A 6 -8.987 -4.072 -10.187 1.00 61.24 H new ATOM 0 HA ASP A 6 -7.990 -4.464 -12.142 1.00 74.50 H new ATOM 0 HB2 ASP A 6 -8.729 -1.927 -12.199 1.00 14.12 H new ATOM 0 HB3 ASP A 6 -7.006 -1.609 -12.185 1.00 14.12 H new ATOM 59 N GLY A 7 -5.693 -4.886 -10.677 1.00 2.42 N ATOM 60 CA GLY A 7 -4.297 -5.228 -10.473 1.00 34.51 C ATOM 61 C GLY A 7 -3.975 -5.505 -9.018 1.00 0.43 C ATOM 62 O GLY A 7 -2.867 -5.930 -8.689 1.00 50.04 O ATOM 0 H GLY A 7 -6.356 -5.460 -10.155 1.00 2.42 H new ATOM 0 HA2 GLY A 7 -4.050 -6.106 -11.070 1.00 34.51 H new ATOM 0 HA3 GLY A 7 -3.670 -4.412 -10.832 1.00 34.51 H new ATOM 66 N CYS A 8 -4.944 -5.261 -8.142 1.00 73.10 N ATOM 67 CA CYS A 8 -4.759 -5.484 -6.713 1.00 45.23 C ATOM 68 C CYS A 8 -5.110 -6.920 -6.336 1.00 71.14 C ATOM 69 O CYS A 8 -6.098 -7.474 -6.817 1.00 33.54 O ATOM 70 CB CYS A 8 -5.619 -4.508 -5.908 1.00 21.33 C ATOM 71 SG CYS A 8 -5.604 -4.812 -4.112 1.00 20.34 S ATOM 0 H CYS A 8 -5.866 -4.908 -8.397 1.00 73.10 H new ATOM 0 HA CYS A 8 -3.709 -5.312 -6.477 1.00 45.23 H new ATOM 0 HB2 CYS A 8 -5.271 -3.493 -6.097 1.00 21.33 H new ATOM 0 HB3 CYS A 8 -6.647 -4.565 -6.267 1.00 21.33 H new ATOM 0 HG CYS A 8 -6.564 -5.632 -3.803 1.00 20.34 H new ATOM 76 N ALA A 9 -4.294 -7.516 -5.474 1.00 21.25 N ATOM 77 CA ALA A 9 -4.519 -8.886 -5.030 1.00 75.32 C ATOM 78 C ALA A 9 -4.753 -8.945 -3.524 1.00 41.34 C ATOM 79 O ALA A 9 -4.519 -7.969 -2.811 1.00 22.12 O ATOM 80 CB ALA A 9 -3.341 -9.767 -5.418 1.00 72.32 C ATOM 0 H ALA A 9 -3.470 -7.071 -5.069 1.00 21.25 H new ATOM 0 HA ALA A 9 -5.416 -9.259 -5.525 1.00 75.32 H new ATOM 0 HB1 ALA A 9 -3.523 -10.787 -5.080 1.00 72.32 H new ATOM 0 HB2 ALA A 9 -3.222 -9.759 -6.501 1.00 72.32 H new ATOM 0 HB3 ALA A 9 -2.433 -9.387 -4.951 1.00 72.32 H new ATOM 86 N LYS A 10 -5.216 -10.095 -3.046 1.00 53.44 N ATOM 87 CA LYS A 10 -5.481 -10.281 -1.625 1.00 34.51 C ATOM 88 C LYS A 10 -4.302 -10.960 -0.936 1.00 4.31 C ATOM 89 O LYS A 10 -3.561 -11.732 -1.545 1.00 22.53 O ATOM 90 CB LYS A 10 -6.749 -11.115 -1.427 1.00 34.22 C ATOM 91 CG LYS A 10 -7.979 -10.519 -2.089 1.00 52.22 C ATOM 92 CD LYS A 10 -8.786 -9.678 -1.114 1.00 24.13 C ATOM 93 CE LYS A 10 -10.236 -9.552 -1.553 1.00 73.41 C ATOM 94 NZ LYS A 10 -10.887 -8.342 -0.979 1.00 42.02 N ATOM 0 H LYS A 10 -5.415 -10.912 -3.623 1.00 53.44 H new ATOM 0 HA LYS A 10 -5.625 -9.298 -1.176 1.00 34.51 H new ATOM 0 HB2 LYS A 10 -6.581 -12.116 -1.825 1.00 34.22 H new ATOM 0 HB3 LYS A 10 -6.939 -11.225 -0.359 1.00 34.22 H new ATOM 0 HG2 LYS A 10 -7.675 -9.904 -2.936 1.00 52.22 H new ATOM 0 HG3 LYS A 10 -8.604 -11.320 -2.484 1.00 52.22 H new ATOM 0 HD2 LYS A 10 -8.743 -10.128 -0.122 1.00 24.13 H new ATOM 0 HD3 LYS A 10 -8.342 -8.686 -1.034 1.00 24.13 H new ATOM 0 HE2 LYS A 10 -10.283 -9.508 -2.641 1.00 73.41 H new ATOM 0 HE3 LYS A 10 -10.787 -10.441 -1.246 1.00 73.41 H new ATOM 0 HZ1 LYS A 10 -11.874 -8.293 -1.302 1.00 42.02 H new ATOM 0 HZ2 LYS A 10 -10.865 -8.395 0.059 1.00 42.02 H new ATOM 0 HZ3 LYS A 10 -10.377 -7.492 -1.293 1.00 42.02 H new HETATM 108 N DBB A 11 -4.127 -10.671 0.339 1.00 22.21 N HETATM 109 CA DBB A 11 -3.020 -11.276 1.063 1.00 14.05 C HETATM 110 C DBB A 11 -1.665 -10.595 0.800 1.00 15.13 C HETATM 111 O DBB A 11 -1.661 -9.425 0.416 1.00 74.25 O HETATM 112 CB DBB A 11 -3.371 -11.284 2.565 1.00 21.12 C HETATM 113 CG DBB A 11 -2.341 -12.104 3.325 1.00 71.10 C HETATM 0 HG3 DBB A 11 -2.340 -13.127 2.948 1.00 71.10 H new HETATM 0 HG2 DBB A 11 -1.353 -11.665 3.187 1.00 71.10 H new HETATM 0 HG1 DBB A 11 -2.591 -12.109 4.386 1.00 71.10 H new HETATM 0 HB3 DBB A 11 -3.394 -10.264 2.949 1.00 21.12 H new HETATM 0 HB2 DBB A 11 -4.366 -11.703 2.714 1.00 21.12 H new HETATM 0 HA DBB A 11 -2.891 -12.295 0.699 1.00 14.05 H new ATOM 120 N CYS A 12 -0.553 -11.279 1.045 1.00 20.13 N ATOM 121 CA CYS A 12 0.766 -10.682 0.873 1.00 70.31 C ATOM 122 C CYS A 12 1.035 -10.373 -0.597 1.00 22.20 C ATOM 123 O CYS A 12 1.570 -11.205 -1.329 1.00 20.40 O ATOM 124 CB CYS A 12 1.847 -11.619 1.415 1.00 64.11 C ATOM 125 SG CYS A 12 3.457 -10.813 1.695 1.00 70.20 S ATOM 0 H CYS A 12 -0.539 -12.248 1.364 1.00 20.13 H new ATOM 0 HA CYS A 12 0.791 -9.747 1.433 1.00 70.31 H new ATOM 0 HB2 CYS A 12 1.501 -12.051 2.354 1.00 64.11 H new ATOM 0 HB3 CYS A 12 1.982 -12.444 0.715 1.00 64.11 H new ATOM 0 HG CYS A 12 3.272 -9.552 1.952 1.00 70.20 H new ATOM 130 N ALA A 13 0.661 -9.171 -1.021 1.00 52.32 N ATOM 131 CA ALA A 13 0.864 -8.750 -2.402 1.00 73.41 C ATOM 132 C ALA A 13 0.373 -7.323 -2.619 1.00 45.21 C ATOM 133 O ALA A 13 0.968 -6.585 -3.404 1.00 63.41 O ATOM 134 CB ALA A 13 0.156 -9.704 -3.353 1.00 50.13 C ATOM 0 H ALA A 13 0.216 -8.471 -0.428 1.00 52.32 H new ATOM 0 HA ALA A 13 1.934 -8.773 -2.610 1.00 73.41 H new ATOM 0 HB1 ALA A 13 0.316 -9.378 -4.381 1.00 50.13 H new ATOM 0 HB2 ALA A 13 0.557 -10.710 -3.225 1.00 50.13 H new ATOM 0 HB3 ALA A 13 -0.912 -9.709 -3.136 1.00 50.13 H new ATOM 140 N ALA A 14 -0.691 -6.961 -1.929 1.00 14.12 N ATOM 141 CA ALA A 14 -1.284 -5.638 -2.015 1.00 23.24 C ATOM 142 C ALA A 14 -2.219 -5.446 -0.738 1.00 63.45 C ATOM 143 O ALA A 14 -1.941 -4.618 0.129 1.00 41.04 O ATOM 144 CB ALA A 14 -2.099 -5.433 -3.237 1.00 41.24 C ATOM 0 H ALA A 14 -1.175 -7.585 -1.284 1.00 14.12 H new ATOM 0 HA ALA A 14 -0.473 -4.911 -2.055 1.00 23.24 H new ATOM 0 HB1 ALA A 14 -2.511 -4.424 -3.235 1.00 41.24 H new ATOM 0 HB2 ALA A 14 -1.473 -5.567 -4.119 1.00 41.24 H new ATOM 0 HB3 ALA A 14 -2.914 -6.157 -3.257 1.00 41.24 H new ATOM 149 N SER A 15 -3.305 -6.211 -0.688 1.00 1.25 N ATOM 150 CA SER A 15 -4.256 -6.115 0.414 1.00 51.15 C ATOM 151 C SER A 15 -3.547 -6.252 1.757 1.00 10.45 C ATOM 152 O SER A 15 -3.815 -5.498 2.694 1.00 50.13 O ATOM 153 CB SER A 15 -5.333 -7.193 0.280 1.00 31.43 C ATOM 154 OG SER A 15 -6.065 -7.037 -0.923 1.00 32.11 O ATOM 0 H SER A 15 -3.548 -6.903 -1.397 1.00 1.25 H new ATOM 0 HA SER A 15 -4.727 -5.133 0.371 1.00 51.15 H new ATOM 0 HB2 SER A 15 -4.869 -8.179 0.302 1.00 31.43 H new ATOM 0 HB3 SER A 15 -6.012 -7.141 1.131 1.00 31.43 H new ATOM 0 HG SER A 15 -5.476 -7.203 -1.688 1.00 32.11 H new ATOM 160 N CYS A 16 -2.640 -7.219 1.845 1.00 34.02 N ATOM 161 CA CYS A 16 -1.892 -7.457 3.073 1.00 24.02 C ATOM 162 C CYS A 16 -0.395 -7.265 2.844 1.00 72.22 C ATOM 163 O CYS A 16 0.088 -7.362 1.716 1.00 55.50 O ATOM 164 CB CYS A 16 -2.162 -8.870 3.594 1.00 1.24 C ATOM 165 SG CYS A 16 -3.903 -9.390 3.464 1.00 22.10 S ATOM 0 H CYS A 16 -2.405 -7.851 1.080 1.00 34.02 H new ATOM 0 HA CYS A 16 -2.224 -6.733 3.817 1.00 24.02 H new ATOM 0 HB2 CYS A 16 -1.541 -9.575 3.041 1.00 1.24 H new ATOM 0 HB3 CYS A 16 -1.854 -8.926 4.638 1.00 1.24 H new ATOM 0 HG CYS A 16 -4.196 -10.177 4.456 1.00 22.10 H new ATOM 170 N ALA A 17 0.333 -6.994 3.922 1.00 50.42 N ATOM 171 CA ALA A 17 1.774 -6.791 3.839 1.00 40.30 C ATOM 172 C ALA A 17 2.528 -8.089 4.105 1.00 35.34 C ATOM 173 O ALA A 17 3.745 -8.136 3.933 1.00 51.23 O ATOM 174 CB ALA A 17 2.212 -5.713 4.820 1.00 65.14 C ATOM 0 H ALA A 17 -0.051 -6.910 4.863 1.00 50.42 H new ATOM 0 HA ALA A 17 2.012 -6.465 2.827 1.00 40.30 H new ATOM 0 HB1 ALA A 17 3.290 -5.572 4.748 1.00 65.14 H new ATOM 0 HB2 ALA A 17 1.706 -4.777 4.582 1.00 65.14 H new ATOM 0 HB3 ALA A 17 1.953 -6.017 5.834 1.00 65.14 H new ATOM 180 N ALA A 18 1.801 -9.111 4.518 1.00 51.23 N ATOM 181 CA ALA A 18 2.360 -10.418 4.812 1.00 50.11 C ATOM 182 C ALA A 18 3.124 -10.311 6.206 1.00 24.21 C ATOM 183 O ALA A 18 2.723 -10.925 7.195 1.00 55.23 O ATOM 184 CB ALA A 18 3.313 -10.900 3.782 1.00 43.42 C ATOM 0 H ALA A 18 0.793 -9.056 4.661 1.00 51.23 H new ATOM 0 HA ALA A 18 1.539 -11.134 4.836 1.00 50.11 H new ATOM 0 HB1 ALA A 18 3.691 -11.882 4.067 1.00 43.42 H new ATOM 0 HB2 ALA A 18 2.804 -10.972 2.821 1.00 43.42 H new ATOM 0 HB3 ALA A 18 4.145 -10.201 3.701 1.00 43.42 H new ATOM 189 N SER A 19 4.212 -9.548 6.221 1.00 5.00 N ATOM 190 CA SER A 19 5.017 -9.387 7.427 1.00 71.14 C ATOM 191 C SER A 19 4.301 -8.503 8.443 1.00 4.32 C ATOM 192 O SER A 19 3.905 -8.964 9.512 1.00 24.41 O ATOM 193 CB SER A 19 6.380 -8.785 7.079 1.00 14.43 C ATOM 194 OG SER A 19 7.115 -8.478 8.251 1.00 42.10 O ATOM 0 H SER A 19 4.557 -9.031 5.412 1.00 5.00 H new ATOM 0 HA SER A 19 5.166 -10.372 7.870 1.00 71.14 H new ATOM 0 HB2 SER A 19 6.945 -9.486 6.465 1.00 14.43 H new ATOM 0 HB3 SER A 19 6.241 -7.881 6.486 1.00 14.43 H new ATOM 0 HG SER A 19 7.983 -8.096 8.002 1.00 42.10 H new TER 200 SER A 19