USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=8 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 -43:sc= -21.1! USER MOD Set 1.2: A 8 CYS SG : rot 34:sc= -17.9! USER MOD Single : A 1 ALA N :NH3+ 166:sc= -0.0222 (180deg=-0.226) USER MOD Single : A 10 LYS NZ :NH3+ 156:sc= -0.116 (180deg=-0.569) USER MOD Single : A 12 CYS SG : rot 124:sc= -23.5! USER MOD Single : A 15 SER OG : rot 80:sc= 0.139 USER MOD Single : A 16 CYS SG : rot -158:sc= -18! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.159 1.443 -1.101 1.00 14.55 N ATOM 2 CA ALA A 1 -0.802 0.437 -0.667 1.00 72.44 C ATOM 3 C ALA A 1 -1.173 -0.498 -1.814 1.00 43.11 C ATOM 4 O ALA A 1 -2.275 -1.045 -1.852 1.00 14.45 O ATOM 5 CB ALA A 1 -2.048 1.104 -0.104 1.00 72.12 C ATOM 0 H1 ALA A 1 0.216 2.199 -0.389 1.00 14.55 H new ATOM 0 H2 ALA A 1 1.095 1.003 -1.215 1.00 14.55 H new ATOM 0 H3 ALA A 1 -0.147 1.846 -2.010 1.00 14.55 H new ATOM 0 HA ALA A 1 -0.337 -0.159 0.118 1.00 72.44 H new ATOM 0 HB1 ALA A 1 -2.757 0.340 0.216 1.00 72.12 H new ATOM 0 HB2 ALA A 1 -1.774 1.725 0.749 1.00 72.12 H new ATOM 0 HB3 ALA A 1 -2.507 1.725 -0.873 1.00 72.12 H new ATOM 11 N CYS A 2 -0.245 -0.677 -2.749 1.00 12.33 N ATOM 12 CA CYS A 2 -0.474 -1.544 -3.898 1.00 31.12 C ATOM 13 C CYS A 2 -1.540 -0.957 -4.819 1.00 21.03 C ATOM 14 O CYS A 2 -2.004 -1.616 -5.748 1.00 45.04 O ATOM 15 CB CYS A 2 -0.898 -2.939 -3.434 1.00 25.21 C ATOM 16 SG CYS A 2 -0.723 -4.231 -4.707 1.00 1.24 S ATOM 0 H CYS A 2 0.673 -0.233 -2.733 1.00 12.33 H new ATOM 0 HA CYS A 2 0.460 -1.621 -4.455 1.00 31.12 H new ATOM 0 HB2 CYS A 2 -0.303 -3.218 -2.564 1.00 25.21 H new ATOM 0 HB3 CYS A 2 -1.938 -2.902 -3.110 1.00 25.21 H new ATOM 0 HG CYS A 2 -1.147 -3.776 -5.848 1.00 1.24 H new ATOM 21 N GLY A 3 -1.924 0.288 -4.553 1.00 22.14 N ATOM 22 CA GLY A 3 -2.932 0.943 -5.366 1.00 4.34 C ATOM 23 C GLY A 3 -4.335 0.470 -5.043 1.00 22.51 C ATOM 24 O GLY A 3 -5.244 1.270 -4.822 1.00 34.43 O ATOM 0 H GLY A 3 -1.555 0.854 -3.789 1.00 22.14 H new ATOM 0 HA2 GLY A 3 -2.872 2.021 -5.215 1.00 4.34 H new ATOM 0 HA3 GLY A 3 -2.722 0.756 -6.419 1.00 4.34 H new HETATM 28 N DBB A 4 -4.520 -0.836 -5.016 1.00 14.05 N HETATM 29 CA DBB A 4 -5.843 -1.364 -4.720 1.00 42.31 C HETATM 30 C DBB A 4 -6.920 -0.931 -5.731 1.00 44.30 C HETATM 31 O DBB A 4 -7.925 -0.362 -5.309 1.00 13.33 O HETATM 32 CB DBB A 4 -5.741 -2.899 -4.620 1.00 62.23 C HETATM 33 CG DBB A 4 -7.051 -3.465 -4.097 1.00 51.42 C HETATM 0 HG3 DBB A 4 -7.258 -3.051 -3.110 1.00 51.42 H new HETATM 0 HG2 DBB A 4 -7.860 -3.200 -4.778 1.00 51.42 H new HETATM 0 HG1 DBB A 4 -6.976 -4.550 -4.027 1.00 51.42 H new HETATM 0 HB3 DBB A 4 -5.515 -3.323 -5.598 1.00 62.23 H new HETATM 0 HB2 DBB A 4 -4.923 -3.177 -3.956 1.00 62.23 H new HETATM 0 HA DBB A 4 -6.173 -0.944 -3.770 1.00 42.31 H new ATOM 40 N GLY A 5 -6.699 -1.144 -7.025 1.00 22.23 N ATOM 41 CA GLY A 5 -7.656 -0.706 -8.023 1.00 15.50 C ATOM 42 C GLY A 5 -8.192 -1.853 -8.856 1.00 42.14 C ATOM 43 O GLY A 5 -8.916 -2.711 -8.351 1.00 62.03 O ATOM 0 H GLY A 5 -5.874 -1.612 -7.399 1.00 22.23 H new ATOM 0 HA2 GLY A 5 -8.486 -0.201 -7.529 1.00 15.50 H new ATOM 0 HA3 GLY A 5 -7.183 0.025 -8.679 1.00 15.50 H new ATOM 47 N ASP A 6 -7.837 -1.868 -10.136 1.00 51.15 N ATOM 48 CA ASP A 6 -8.287 -2.918 -11.042 1.00 72.34 C ATOM 49 C ASP A 6 -7.302 -4.083 -11.056 1.00 71.02 C ATOM 50 O ASP A 6 -6.089 -3.883 -11.082 1.00 44.42 O ATOM 51 CB ASP A 6 -8.459 -2.362 -12.457 1.00 22.51 C ATOM 52 CG ASP A 6 -9.745 -1.576 -12.618 1.00 31.31 C ATOM 53 OD1 ASP A 6 -10.730 -2.148 -13.131 1.00 31.14 O ATOM 54 OD2 ASP A 6 -9.767 -0.390 -12.230 1.00 50.44 O ATOM 0 H ASP A 6 -7.239 -1.165 -10.570 1.00 51.15 H new ATOM 0 HA ASP A 6 -9.250 -3.284 -10.685 1.00 72.34 H new ATOM 0 HB2 ASP A 6 -7.612 -1.720 -12.697 1.00 22.51 H new ATOM 0 HB3 ASP A 6 -8.448 -3.185 -13.171 1.00 22.51 H new ATOM 59 N GLY A 7 -7.834 -5.302 -11.038 1.00 3.34 N ATOM 60 CA GLY A 7 -6.987 -6.480 -11.047 1.00 73.51 C ATOM 61 C GLY A 7 -5.981 -6.481 -9.913 1.00 74.12 C ATOM 62 O GLY A 7 -4.799 -6.753 -10.122 1.00 62.34 O ATOM 0 H GLY A 7 -8.836 -5.494 -11.017 1.00 3.34 H new ATOM 0 HA2 GLY A 7 -7.610 -7.372 -10.977 1.00 73.51 H new ATOM 0 HA3 GLY A 7 -6.457 -6.535 -11.998 1.00 73.51 H new ATOM 66 N CYS A 8 -6.450 -6.174 -8.708 1.00 52.04 N ATOM 67 CA CYS A 8 -5.584 -6.138 -7.537 1.00 3.35 C ATOM 68 C CYS A 8 -5.643 -7.459 -6.775 1.00 14.42 C ATOM 69 O CYS A 8 -6.565 -8.253 -6.961 1.00 2.14 O ATOM 70 CB CYS A 8 -5.986 -4.986 -6.614 1.00 15.41 C ATOM 71 SG CYS A 8 -4.638 -3.815 -6.254 1.00 50.33 S ATOM 0 H CYS A 8 -7.426 -5.947 -8.518 1.00 52.04 H new ATOM 0 HA CYS A 8 -4.561 -5.981 -7.878 1.00 3.35 H new ATOM 0 HB2 CYS A 8 -6.813 -4.442 -7.069 1.00 15.41 H new ATOM 0 HB3 CYS A 8 -6.354 -5.399 -5.675 1.00 15.41 H new ATOM 0 HG CYS A 8 -3.865 -3.710 -7.294 1.00 50.33 H new ATOM 76 N ALA A 9 -4.654 -7.686 -5.917 1.00 13.43 N ATOM 77 CA ALA A 9 -4.595 -8.908 -5.125 1.00 72.11 C ATOM 78 C ALA A 9 -5.077 -8.663 -3.699 1.00 44.31 C ATOM 79 O ALA A 9 -5.635 -7.609 -3.394 1.00 13.21 O ATOM 80 CB ALA A 9 -3.179 -9.464 -5.118 1.00 20.23 C ATOM 0 H ALA A 9 -3.883 -7.039 -5.753 1.00 13.43 H new ATOM 0 HA ALA A 9 -5.259 -9.641 -5.583 1.00 72.11 H new ATOM 0 HB1 ALA A 9 -3.149 -10.377 -4.523 1.00 20.23 H new ATOM 0 HB2 ALA A 9 -2.871 -9.687 -6.139 1.00 20.23 H new ATOM 0 HB3 ALA A 9 -2.501 -8.727 -4.687 1.00 20.23 H new ATOM 86 N LYS A 10 -4.857 -9.642 -2.829 1.00 33.42 N ATOM 87 CA LYS A 10 -5.268 -9.533 -1.434 1.00 20.50 C ATOM 88 C LYS A 10 -4.310 -10.295 -0.524 1.00 4.44 C ATOM 89 O LYS A 10 -3.533 -11.139 -0.972 1.00 1.52 O ATOM 90 CB LYS A 10 -6.691 -10.069 -1.256 1.00 65.14 C ATOM 91 CG LYS A 10 -6.873 -11.490 -1.760 1.00 64.41 C ATOM 92 CD LYS A 10 -8.099 -12.146 -1.148 1.00 20.21 C ATOM 93 CE LYS A 10 -9.347 -11.876 -1.975 1.00 2.14 C ATOM 94 NZ LYS A 10 -9.267 -12.506 -3.322 1.00 3.53 N ATOM 0 H LYS A 10 -4.396 -10.521 -3.065 1.00 33.42 H new ATOM 0 HA LYS A 10 -5.246 -8.479 -1.156 1.00 20.50 H new ATOM 0 HB2 LYS A 10 -6.955 -10.031 -0.199 1.00 65.14 H new ATOM 0 HB3 LYS A 10 -7.385 -9.414 -1.782 1.00 65.14 H new ATOM 0 HG2 LYS A 10 -6.967 -11.483 -2.846 1.00 64.41 H new ATOM 0 HG3 LYS A 10 -5.987 -12.078 -1.521 1.00 64.41 H new ATOM 0 HD2 LYS A 10 -7.938 -13.221 -1.071 1.00 20.21 H new ATOM 0 HD3 LYS A 10 -8.245 -11.773 -0.134 1.00 20.21 H new ATOM 0 HE2 LYS A 10 -10.222 -12.257 -1.447 1.00 2.14 H new ATOM 0 HE3 LYS A 10 -9.484 -10.800 -2.085 1.00 2.14 H new ATOM 0 HZ1 LYS A 10 -10.227 -12.661 -3.690 1.00 3.53 H new ATOM 0 HZ2 LYS A 10 -8.745 -11.880 -3.968 1.00 3.53 H new ATOM 0 HZ3 LYS A 10 -8.773 -13.418 -3.250 1.00 3.53 H new HETATM 108 N DBB A 11 -4.365 -9.997 0.760 1.00 1.21 N HETATM 109 CA DBB A 11 -3.479 -10.678 1.690 1.00 1.25 C HETATM 110 C DBB A 11 -1.988 -10.378 1.454 1.00 61.23 C HETATM 111 O DBB A 11 -1.672 -9.261 1.043 1.00 62.34 O HETATM 112 CB DBB A 11 -3.911 -10.315 3.126 1.00 52.35 C HETATM 113 CG DBB A 11 -3.152 -11.178 4.121 1.00 54.44 C HETATM 0 HG3 DBB A 11 -3.371 -12.229 3.932 1.00 54.44 H new HETATM 0 HG2 DBB A 11 -2.082 -11.005 4.011 1.00 54.44 H new HETATM 0 HG1 DBB A 11 -3.459 -10.920 5.135 1.00 54.44 H new HETATM 0 HB3 DBB A 11 -3.715 -9.261 3.320 1.00 52.35 H new HETATM 0 HB2 DBB A 11 -4.984 -10.466 3.243 1.00 52.35 H new HETATM 0 HA DBB A 11 -3.574 -11.751 1.526 1.00 1.25 H new ATOM 120 N CYS A 12 -1.097 -11.319 1.748 1.00 2.23 N ATOM 121 CA CYS A 12 0.335 -11.089 1.603 1.00 44.41 C ATOM 122 C CYS A 12 0.732 -11.042 0.130 1.00 1.42 C ATOM 123 O CYS A 12 1.330 -11.982 -0.392 1.00 43.44 O ATOM 124 CB CYS A 12 1.125 -12.185 2.320 1.00 31.24 C ATOM 125 SG CYS A 12 2.931 -11.953 2.274 1.00 41.32 S ATOM 0 H CYS A 12 -1.342 -12.249 2.088 1.00 2.23 H new ATOM 0 HA CYS A 12 0.570 -10.126 2.056 1.00 44.41 H new ATOM 0 HB2 CYS A 12 0.802 -12.229 3.360 1.00 31.24 H new ATOM 0 HB3 CYS A 12 0.882 -13.147 1.869 1.00 31.24 H new ATOM 0 HG CYS A 12 3.398 -11.941 3.487 1.00 41.32 H new ATOM 130 N ALA A 13 0.395 -9.940 -0.533 1.00 33.40 N ATOM 131 CA ALA A 13 0.717 -9.769 -1.944 1.00 63.41 C ATOM 132 C ALA A 13 0.725 -8.294 -2.331 1.00 34.33 C ATOM 133 O ALA A 13 1.565 -7.875 -3.126 1.00 74.43 O ATOM 134 CB ALA A 13 -0.271 -10.539 -2.808 1.00 42.44 C ATOM 0 H ALA A 13 -0.101 -9.153 -0.115 1.00 33.40 H new ATOM 0 HA ALA A 13 1.718 -10.167 -2.114 1.00 63.41 H new ATOM 0 HB1 ALA A 13 -0.018 -10.402 -3.859 1.00 42.44 H new ATOM 0 HB2 ALA A 13 -0.224 -11.599 -2.558 1.00 42.44 H new ATOM 0 HB3 ALA A 13 -1.280 -10.168 -2.626 1.00 42.44 H new ATOM 140 N ALA A 14 -0.201 -7.540 -1.769 1.00 2.21 N ATOM 141 CA ALA A 14 -0.331 -6.117 -2.024 1.00 45.44 C ATOM 142 C ALA A 14 -1.271 -5.508 -0.891 1.00 31.41 C ATOM 143 O ALA A 14 -0.828 -4.711 -0.064 1.00 55.45 O ATOM 144 CB ALA A 14 -0.920 -5.804 -3.350 1.00 65.32 C ATOM 0 H ALA A 14 -0.893 -7.903 -1.114 1.00 2.21 H new ATOM 0 HA ALA A 14 0.670 -5.685 -2.017 1.00 45.44 H new ATOM 0 HB1 ALA A 14 -0.987 -4.723 -3.472 1.00 65.32 H new ATOM 0 HB2 ALA A 14 -0.289 -6.219 -4.136 1.00 65.32 H new ATOM 0 HB3 ALA A 14 -1.917 -6.239 -3.417 1.00 65.32 H new ATOM 149 N SER A 15 -2.542 -5.897 -0.913 1.00 21.54 N ATOM 150 CA SER A 15 -3.512 -5.395 0.053 1.00 2.23 C ATOM 151 C SER A 15 -2.938 -5.427 1.467 1.00 60.34 C ATOM 152 O SER A 15 -3.019 -4.445 2.205 1.00 63.02 O ATOM 153 CB SER A 15 -4.798 -6.221 -0.006 1.00 61.43 C ATOM 154 OG SER A 15 -5.395 -6.144 -1.289 1.00 51.30 O ATOM 0 H SER A 15 -2.924 -6.558 -1.589 1.00 21.54 H new ATOM 0 HA SER A 15 -3.741 -4.361 -0.204 1.00 2.23 H new ATOM 0 HB2 SER A 15 -4.577 -7.261 0.234 1.00 61.43 H new ATOM 0 HB3 SER A 15 -5.499 -5.862 0.747 1.00 61.43 H new ATOM 0 HG SER A 15 -4.933 -6.753 -1.902 1.00 51.30 H new ATOM 160 N CYS A 16 -2.358 -6.564 1.837 1.00 72.11 N ATOM 161 CA CYS A 16 -1.771 -6.727 3.161 1.00 25.50 C ATOM 162 C CYS A 16 -0.247 -6.740 3.082 1.00 4.31 C ATOM 163 O CYS A 16 0.332 -7.295 2.149 1.00 43.12 O ATOM 164 CB CYS A 16 -2.269 -8.022 3.807 1.00 11.41 C ATOM 165 SG CYS A 16 -4.075 -8.248 3.721 1.00 64.24 S ATOM 0 H CYS A 16 -2.282 -7.386 1.238 1.00 72.11 H new ATOM 0 HA CYS A 16 -2.079 -5.880 3.774 1.00 25.50 H new ATOM 0 HB2 CYS A 16 -1.784 -8.868 3.320 1.00 11.41 H new ATOM 0 HB3 CYS A 16 -1.961 -8.036 4.852 1.00 11.41 H new ATOM 0 HG CYS A 16 -4.453 -9.075 4.649 1.00 64.24 H new ATOM 170 N ALA A 17 0.396 -6.124 4.069 1.00 44.44 N ATOM 171 CA ALA A 17 1.852 -6.065 4.112 1.00 22.45 C ATOM 172 C ALA A 17 2.455 -7.464 4.192 1.00 3.31 C ATOM 173 O ALA A 17 3.642 -7.634 3.916 1.00 43.30 O ATOM 174 CB ALA A 17 2.311 -5.223 5.293 1.00 3.50 C ATOM 0 H ALA A 17 -0.068 -5.659 4.849 1.00 44.44 H new ATOM 0 HA ALA A 17 2.200 -5.599 3.190 1.00 22.45 H new ATOM 0 HB1 ALA A 17 3.400 -5.187 5.313 1.00 3.50 H new ATOM 0 HB2 ALA A 17 1.917 -4.212 5.194 1.00 3.50 H new ATOM 0 HB3 ALA A 17 1.945 -5.666 6.219 1.00 3.50 H new ATOM 180 N ALA A 18 1.638 -8.431 4.565 1.00 43.34 N ATOM 181 CA ALA A 18 2.050 -9.817 4.687 1.00 71.50 C ATOM 182 C ALA A 18 2.894 -9.952 6.032 1.00 15.22 C ATOM 183 O ALA A 18 2.506 -10.674 6.951 1.00 41.03 O ATOM 184 CB ALA A 18 2.883 -10.290 3.553 1.00 33.24 C ATOM 0 H ALA A 18 0.657 -8.274 4.795 1.00 43.34 H new ATOM 0 HA ALA A 18 1.150 -10.432 4.691 1.00 71.50 H new ATOM 0 HB1 ALA A 18 3.154 -11.334 3.711 1.00 33.24 H new ATOM 0 HB2 ALA A 18 2.319 -10.198 2.625 1.00 33.24 H new ATOM 0 HB3 ALA A 18 3.788 -9.686 3.489 1.00 33.24 H new ATOM 189 N SER A 19 4.029 -9.262 6.083 1.00 14.15 N ATOM 190 CA SER A 19 4.906 -9.318 7.247 1.00 35.52 C ATOM 191 C SER A 19 5.042 -7.942 7.892 1.00 63.43 C ATOM 192 O SER A 19 4.987 -6.919 7.211 1.00 21.33 O ATOM 193 CB SER A 19 6.285 -9.846 6.848 1.00 73.44 C ATOM 194 OG SER A 19 7.099 -10.059 7.988 1.00 62.15 O ATOM 0 H SER A 19 4.363 -8.658 5.332 1.00 14.15 H new ATOM 0 HA SER A 19 4.461 -9.998 7.974 1.00 35.52 H new ATOM 0 HB2 SER A 19 6.175 -10.780 6.296 1.00 73.44 H new ATOM 0 HB3 SER A 19 6.770 -9.136 6.178 1.00 73.44 H new ATOM 0 HG SER A 19 7.974 -10.398 7.706 1.00 62.15 H new TER 200 SER A 19