USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=6 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 -112:sc= -18.7! USER MOD Set 1.2: A 8 CYS SG : rot 100:sc= -17.1! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 117:sc= -22.3! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -148:sc= -17.9! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.210 -1.554 -0.198 1.00 72.13 N ATOM 2 CA ALA A 1 1.721 -0.312 -0.785 1.00 31.43 C ATOM 3 C ALA A 1 0.954 -0.580 -2.075 1.00 55.51 C ATOM 4 O ALA A 1 1.497 -0.445 -3.172 1.00 31.11 O ATOM 5 CB ALA A 1 2.878 0.640 -1.044 1.00 44.32 C ATOM 0 H1 ALA A 1 2.728 -1.343 0.679 1.00 72.13 H new ATOM 0 H2 ALA A 1 1.405 -2.177 0.017 1.00 72.13 H new ATOM 0 H3 ALA A 1 2.846 -2.029 -0.870 1.00 72.13 H new ATOM 0 HA ALA A 1 1.036 0.152 -0.076 1.00 31.43 H new ATOM 0 HB1 ALA A 1 2.499 1.563 -1.482 1.00 44.32 H new ATOM 0 HB2 ALA A 1 3.382 0.865 -0.104 1.00 44.32 H new ATOM 0 HB3 ALA A 1 3.584 0.175 -1.732 1.00 44.32 H new ATOM 11 N CYS A 2 -0.312 -0.959 -1.937 1.00 74.24 N ATOM 12 CA CYS A 2 -1.155 -1.247 -3.092 1.00 0.32 C ATOM 13 C CYS A 2 -2.334 -0.280 -3.159 1.00 20.21 C ATOM 14 O CYS A 2 -2.982 -0.004 -2.150 1.00 74.34 O ATOM 15 CB CYS A 2 -1.665 -2.688 -3.031 1.00 15.32 C ATOM 16 SG CYS A 2 -1.198 -3.704 -4.469 1.00 1.42 S ATOM 0 H CYS A 2 -0.777 -1.074 -1.037 1.00 74.24 H new ATOM 0 HA CYS A 2 -0.552 -1.120 -3.991 1.00 0.32 H new ATOM 0 HB2 CYS A 2 -1.281 -3.160 -2.126 1.00 15.32 H new ATOM 0 HB3 CYS A 2 -2.752 -2.674 -2.947 1.00 15.32 H new ATOM 0 HG CYS A 2 -2.261 -3.993 -5.160 1.00 1.42 H new ATOM 21 N GLY A 3 -2.606 0.231 -4.356 1.00 2.21 N ATOM 22 CA GLY A 3 -3.706 1.161 -4.533 1.00 21.20 C ATOM 23 C GLY A 3 -5.059 0.484 -4.431 1.00 4.52 C ATOM 24 O GLY A 3 -6.093 1.140 -4.301 1.00 2.30 O ATOM 0 H GLY A 3 -2.084 0.018 -5.206 1.00 2.21 H new ATOM 0 HA2 GLY A 3 -3.638 1.947 -3.780 1.00 21.20 H new ATOM 0 HA3 GLY A 3 -3.617 1.644 -5.506 1.00 21.20 H new HETATM 28 N DBB A 4 -5.061 -0.833 -4.490 1.00 63.12 N HETATM 29 CA DBB A 4 -6.323 -1.550 -4.406 1.00 61.22 C HETATM 30 C DBB A 4 -7.251 -1.307 -5.609 1.00 74.55 C HETATM 31 O DBB A 4 -8.453 -1.148 -5.400 1.00 31.20 O HETATM 32 CB DBB A 4 -6.017 -3.050 -4.217 1.00 42.22 C HETATM 33 CG DBB A 4 -7.303 -3.798 -3.905 1.00 43.44 C HETATM 0 HG3 DBB A 4 -7.742 -3.400 -2.990 1.00 43.44 H new HETATM 0 HG2 DBB A 4 -8.006 -3.673 -4.729 1.00 43.44 H new HETATM 0 HG1 DBB A 4 -7.084 -4.858 -3.772 1.00 43.44 H new HETATM 0 HB3 DBB A 4 -5.559 -3.455 -5.120 1.00 42.22 H new HETATM 0 HB2 DBB A 4 -5.300 -3.186 -3.407 1.00 42.22 H new HETATM 0 HA DBB A 4 -6.877 -1.166 -3.549 1.00 61.22 H new ATOM 40 N GLY A 5 -6.712 -1.231 -6.823 1.00 12.45 N ATOM 41 CA GLY A 5 -7.536 -0.948 -7.984 1.00 25.33 C ATOM 42 C GLY A 5 -7.992 -2.209 -8.691 1.00 13.12 C ATOM 43 O GLY A 5 -8.303 -3.212 -8.048 1.00 2.34 O ATOM 0 H GLY A 5 -5.720 -1.360 -7.023 1.00 12.45 H new ATOM 0 HA2 GLY A 5 -8.409 -0.372 -7.675 1.00 25.33 H new ATOM 0 HA3 GLY A 5 -6.975 -0.326 -8.682 1.00 25.33 H new ATOM 47 N ASP A 6 -8.035 -2.159 -10.018 1.00 13.55 N ATOM 48 CA ASP A 6 -8.458 -3.305 -10.813 1.00 34.31 C ATOM 49 C ASP A 6 -7.352 -4.352 -10.889 1.00 25.24 C ATOM 50 O ASP A 6 -6.173 -4.017 -11.000 1.00 20.43 O ATOM 51 CB ASP A 6 -8.852 -2.858 -12.222 1.00 31.53 C ATOM 52 CG ASP A 6 -10.325 -2.517 -12.330 1.00 72.13 C ATOM 53 OD1 ASP A 6 -10.646 -1.327 -12.531 1.00 5.52 O ATOM 54 OD2 ASP A 6 -11.158 -3.440 -12.216 1.00 22.52 O ATOM 0 H ASP A 6 -7.782 -1.336 -10.566 1.00 13.55 H new ATOM 0 HA ASP A 6 -9.325 -3.753 -10.327 1.00 34.31 H new ATOM 0 HB2 ASP A 6 -8.259 -1.988 -12.503 1.00 31.53 H new ATOM 0 HB3 ASP A 6 -8.612 -3.650 -12.932 1.00 31.53 H new ATOM 59 N GLY A 7 -7.740 -5.622 -10.827 1.00 22.55 N ATOM 60 CA GLY A 7 -6.768 -6.699 -10.888 1.00 55.12 C ATOM 61 C GLY A 7 -5.792 -6.666 -9.729 1.00 50.13 C ATOM 62 O GLY A 7 -4.734 -7.294 -9.781 1.00 32.22 O ATOM 0 H GLY A 7 -8.710 -5.925 -10.736 1.00 22.55 H new ATOM 0 HA2 GLY A 7 -7.290 -7.656 -10.892 1.00 55.12 H new ATOM 0 HA3 GLY A 7 -6.216 -6.633 -11.826 1.00 55.12 H new ATOM 66 N CYS A 8 -6.145 -5.930 -8.681 1.00 13.02 N ATOM 67 CA CYS A 8 -5.292 -5.815 -7.504 1.00 51.13 C ATOM 68 C CYS A 8 -5.192 -7.150 -6.772 1.00 61.13 C ATOM 69 O CYS A 8 -6.097 -7.981 -6.848 1.00 43.33 O ATOM 70 CB CYS A 8 -5.834 -4.742 -6.558 1.00 52.54 C ATOM 71 SG CYS A 8 -4.552 -3.902 -5.573 1.00 71.33 S ATOM 0 H CYS A 8 -7.017 -5.404 -8.623 1.00 13.02 H new ATOM 0 HA CYS A 8 -4.295 -5.527 -7.836 1.00 51.13 H new ATOM 0 HB2 CYS A 8 -6.374 -3.997 -7.142 1.00 52.54 H new ATOM 0 HB3 CYS A 8 -6.555 -5.200 -5.881 1.00 52.54 H new ATOM 0 HG CYS A 8 -4.270 -2.755 -6.115 1.00 71.33 H new ATOM 76 N ALA A 9 -4.085 -7.348 -6.063 1.00 74.34 N ATOM 77 CA ALA A 9 -3.868 -8.581 -5.316 1.00 5.51 C ATOM 78 C ALA A 9 -4.329 -8.434 -3.870 1.00 21.31 C ATOM 79 O ALA A 9 -4.146 -7.385 -3.252 1.00 24.44 O ATOM 80 CB ALA A 9 -2.399 -8.976 -5.366 1.00 50.40 C ATOM 0 H ALA A 9 -3.325 -6.671 -5.990 1.00 74.34 H new ATOM 0 HA ALA A 9 -4.461 -9.369 -5.781 1.00 5.51 H new ATOM 0 HB1 ALA A 9 -2.251 -9.898 -4.804 1.00 50.40 H new ATOM 0 HB2 ALA A 9 -2.099 -9.130 -6.402 1.00 50.40 H new ATOM 0 HB3 ALA A 9 -1.794 -8.183 -4.927 1.00 50.40 H new ATOM 86 N LYS A 10 -4.929 -9.492 -3.335 1.00 73.24 N ATOM 87 CA LYS A 10 -5.417 -9.483 -1.961 1.00 51.24 C ATOM 88 C LYS A 10 -4.491 -10.281 -1.050 1.00 30.52 C ATOM 89 O LYS A 10 -3.745 -11.153 -1.498 1.00 3.44 O ATOM 90 CB LYS A 10 -6.834 -10.058 -1.897 1.00 62.35 C ATOM 91 CG LYS A 10 -6.904 -11.540 -2.223 1.00 64.22 C ATOM 92 CD LYS A 10 -8.341 -12.013 -2.365 1.00 3.21 C ATOM 93 CE LYS A 10 -8.932 -12.408 -1.021 1.00 34.52 C ATOM 94 NZ LYS A 10 -10.057 -13.373 -1.172 1.00 23.30 N ATOM 0 H LYS A 10 -5.089 -10.368 -3.833 1.00 73.24 H new ATOM 0 HA LYS A 10 -5.436 -8.449 -1.615 1.00 51.24 H new ATOM 0 HB2 LYS A 10 -7.239 -9.895 -0.898 1.00 62.35 H new ATOM 0 HB3 LYS A 10 -7.471 -9.511 -2.592 1.00 62.35 H new ATOM 0 HG2 LYS A 10 -6.363 -11.736 -3.149 1.00 64.22 H new ATOM 0 HG3 LYS A 10 -6.408 -12.110 -1.437 1.00 64.22 H new ATOM 0 HD2 LYS A 10 -8.944 -11.221 -2.810 1.00 3.21 H new ATOM 0 HD3 LYS A 10 -8.380 -12.864 -3.045 1.00 3.21 H new ATOM 0 HE2 LYS A 10 -8.155 -12.851 -0.398 1.00 34.52 H new ATOM 0 HE3 LYS A 10 -9.285 -11.516 -0.503 1.00 34.52 H new ATOM 0 HZ1 LYS A 10 -10.433 -13.618 -0.234 1.00 23.30 H new ATOM 0 HZ2 LYS A 10 -10.810 -12.941 -1.745 1.00 23.30 H new ATOM 0 HZ3 LYS A 10 -9.714 -14.235 -1.643 1.00 23.30 H new HETATM 108 N DBB A 11 -4.540 -9.985 0.234 1.00 21.25 N HETATM 109 CA DBB A 11 -3.683 -10.701 1.166 1.00 32.22 C HETATM 110 C DBB A 11 -2.191 -10.354 1.023 1.00 4.21 C HETATM 111 O DBB A 11 -1.886 -9.236 0.606 1.00 65.11 O HETATM 112 CB DBB A 11 -4.194 -10.436 2.597 1.00 55.03 C HETATM 113 CG DBB A 11 -3.463 -11.340 3.576 1.00 74.25 C HETATM 0 HG3 DBB A 11 -3.645 -12.382 3.314 1.00 74.25 H new HETATM 0 HG2 DBB A 11 -2.393 -11.136 3.530 1.00 74.25 H new HETATM 0 HG1 DBB A 11 -3.826 -11.151 4.586 1.00 74.25 H new HETATM 0 HB3 DBB A 11 -4.035 -9.391 2.863 1.00 55.03 H new HETATM 0 HB2 DBB A 11 -5.267 -10.618 2.650 1.00 55.03 H new HETATM 0 HA DBB A 11 -3.742 -11.764 0.934 1.00 32.22 H new ATOM 120 N CYS A 12 -1.290 -11.255 1.401 1.00 11.12 N ATOM 121 CA CYS A 12 0.140 -10.977 1.347 1.00 11.22 C ATOM 122 C CYS A 12 0.612 -10.832 -0.097 1.00 13.32 C ATOM 123 O CYS A 12 1.103 -11.786 -0.699 1.00 1.11 O ATOM 124 CB CYS A 12 0.924 -12.092 2.042 1.00 41.31 C ATOM 125 SG CYS A 12 2.719 -11.793 2.133 1.00 71.12 S ATOM 0 H CYS A 12 -1.526 -12.185 1.748 1.00 11.12 H new ATOM 0 HA CYS A 12 0.322 -10.036 1.866 1.00 11.22 H new ATOM 0 HB2 CYS A 12 0.536 -12.219 3.053 1.00 41.31 H new ATOM 0 HB3 CYS A 12 0.749 -13.029 1.513 1.00 41.31 H new ATOM 0 HG CYS A 12 3.081 -11.700 3.378 1.00 71.12 H new ATOM 130 N ALA A 13 0.459 -9.631 -0.646 1.00 33.13 N ATOM 131 CA ALA A 13 0.871 -9.360 -2.017 1.00 53.03 C ATOM 132 C ALA A 13 0.791 -7.870 -2.330 1.00 54.32 C ATOM 133 O ALA A 13 1.641 -7.351 -3.052 1.00 51.53 O ATOM 134 CB ALA A 13 0.013 -10.153 -2.992 1.00 42.25 C ATOM 0 H ALA A 13 0.053 -8.831 -0.162 1.00 33.13 H new ATOM 0 HA ALA A 13 1.910 -9.672 -2.127 1.00 53.03 H new ATOM 0 HB1 ALA A 13 0.332 -9.941 -4.013 1.00 42.25 H new ATOM 0 HB2 ALA A 13 0.124 -11.219 -2.791 1.00 42.25 H new ATOM 0 HB3 ALA A 13 -1.032 -9.868 -2.872 1.00 42.25 H new ATOM 140 N ALA A 14 -0.218 -7.214 -1.789 1.00 14.22 N ATOM 141 CA ALA A 14 -0.438 -5.792 -1.982 1.00 14.22 C ATOM 142 C ALA A 14 -1.510 -5.320 -0.901 1.00 2.04 C ATOM 143 O ALA A 14 -1.187 -4.574 0.024 1.00 51.55 O ATOM 144 CB ALA A 14 -0.944 -5.449 -3.334 1.00 70.12 C ATOM 0 H ALA A 14 -0.918 -7.659 -1.195 1.00 14.22 H new ATOM 0 HA ALA A 14 0.522 -5.288 -1.871 1.00 14.22 H new ATOM 0 HB1 ALA A 14 -1.085 -4.371 -3.407 1.00 70.12 H new ATOM 0 HB2 ALA A 14 -0.223 -5.772 -4.085 1.00 70.12 H new ATOM 0 HB3 ALA A 14 -1.896 -5.952 -3.505 1.00 70.12 H new ATOM 149 N SER A 15 -2.751 -5.762 -1.074 1.00 54.43 N ATOM 150 CA SER A 15 -3.831 -5.383 -0.170 1.00 50.44 C ATOM 151 C SER A 15 -3.384 -5.489 1.284 1.00 31.04 C ATOM 152 O SER A 15 -3.683 -4.619 2.103 1.00 31.44 O ATOM 153 CB SER A 15 -5.056 -6.268 -0.406 1.00 31.35 C ATOM 154 OG SER A 15 -6.171 -5.804 0.335 1.00 11.34 O ATOM 0 H SER A 15 -3.034 -6.383 -1.832 1.00 54.43 H new ATOM 0 HA SER A 15 -4.097 -4.346 -0.375 1.00 50.44 H new ATOM 0 HB2 SER A 15 -5.301 -6.280 -1.468 1.00 31.35 H new ATOM 0 HB3 SER A 15 -4.827 -7.295 -0.120 1.00 31.35 H new ATOM 0 HG SER A 15 -6.941 -6.386 0.166 1.00 11.34 H new ATOM 160 N CYS A 16 -2.666 -6.562 1.599 1.00 3.31 N ATOM 161 CA CYS A 16 -2.177 -6.785 2.954 1.00 3.33 C ATOM 162 C CYS A 16 -0.652 -6.744 2.996 1.00 62.32 C ATOM 163 O CYS A 16 0.018 -7.307 2.130 1.00 50.40 O ATOM 164 CB CYS A 16 -2.677 -8.130 3.485 1.00 41.25 C ATOM 165 SG CYS A 16 -4.464 -8.400 3.258 1.00 32.05 S ATOM 0 H CYS A 16 -2.410 -7.291 0.933 1.00 3.31 H new ATOM 0 HA CYS A 16 -2.562 -5.986 3.588 1.00 3.33 H new ATOM 0 HB2 CYS A 16 -2.133 -8.931 2.985 1.00 41.25 H new ATOM 0 HB3 CYS A 16 -2.442 -8.200 4.547 1.00 41.25 H new ATOM 0 HG CYS A 16 -4.921 -9.127 4.234 1.00 32.05 H new ATOM 170 N ALA A 17 -0.111 -6.076 4.009 1.00 45.53 N ATOM 171 CA ALA A 17 1.334 -5.964 4.165 1.00 43.51 C ATOM 172 C ALA A 17 1.996 -7.338 4.157 1.00 55.43 C ATOM 173 O ALA A 17 3.179 -7.444 3.838 1.00 22.12 O ATOM 174 CB ALA A 17 1.670 -5.222 5.450 1.00 3.31 C ATOM 0 H ALA A 17 -0.651 -5.604 4.734 1.00 45.53 H new ATOM 0 HA ALA A 17 1.723 -5.398 3.319 1.00 43.51 H new ATOM 0 HB1 ALA A 17 2.752 -5.146 5.554 1.00 3.31 H new ATOM 0 HB2 ALA A 17 1.237 -4.222 5.417 1.00 3.31 H new ATOM 0 HB3 ALA A 17 1.261 -5.766 6.302 1.00 3.31 H new ATOM 180 N ALA A 18 1.230 -8.355 4.504 1.00 41.03 N ATOM 181 CA ALA A 18 1.701 -9.728 4.544 1.00 12.33 C ATOM 182 C ALA A 18 2.592 -9.892 5.855 1.00 12.13 C ATOM 183 O ALA A 18 2.281 -10.697 6.733 1.00 61.43 O ATOM 184 CB ALA A 18 2.515 -10.109 3.364 1.00 23.51 C ATOM 0 H ALA A 18 0.251 -8.250 4.769 1.00 41.03 H new ATOM 0 HA ALA A 18 0.828 -10.381 4.544 1.00 12.33 H new ATOM 0 HB1 ALA A 18 2.833 -11.147 3.461 1.00 23.51 H new ATOM 0 HB2 ALA A 18 1.919 -9.995 2.459 1.00 23.51 H new ATOM 0 HB3 ALA A 18 3.392 -9.465 3.304 1.00 23.51 H new ATOM 189 N SER A 19 3.680 -9.131 5.924 1.00 74.14 N ATOM 190 CA SER A 19 4.593 -9.204 7.058 1.00 41.31 C ATOM 191 C SER A 19 3.997 -8.513 8.281 1.00 42.34 C ATOM 192 O SER A 19 3.745 -7.309 8.264 1.00 73.12 O ATOM 193 CB SER A 19 5.936 -8.564 6.700 1.00 11.32 C ATOM 194 OG SER A 19 6.896 -8.789 7.718 1.00 34.02 O ATOM 0 H SER A 19 3.950 -8.457 5.208 1.00 74.14 H new ATOM 0 HA SER A 19 4.752 -10.255 7.298 1.00 41.31 H new ATOM 0 HB2 SER A 19 6.298 -8.974 5.757 1.00 11.32 H new ATOM 0 HB3 SER A 19 5.804 -7.492 6.551 1.00 11.32 H new ATOM 0 HG SER A 19 7.746 -8.372 7.464 1.00 34.02 H new TER 200 SER A 19