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 Set 1.1: A 15 SER OG : rot 180:sc= 0.509 USER MOD Set 1.2: A 16 CYS SG : rot 28:sc= -16.7! USER MOD Set 2.1: A 2 CYS SG : rot -57:sc= -29.9! USER MOD Set 2.2: A 8 CYS SG : rot -16:sc= -28.3! USER MOD Single : A 1 ALA N :NH3+ -128:sc= 0.104 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 161:sc= -24.6! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.037 0.659 -3.360 1.00 43.55 N ATOM 2 CA ALA A 1 2.013 -0.107 -2.662 1.00 21.11 C ATOM 3 C ALA A 1 1.055 -0.769 -3.647 1.00 24.12 C ATOM 4 O ALA A 1 1.201 -0.626 -4.861 1.00 73.22 O ATOM 5 CB ALA A 1 1.248 0.789 -1.700 1.00 14.13 C ATOM 0 H1 ALA A 1 3.977 0.375 -3.018 1.00 43.55 H new ATOM 0 H2 ALA A 1 2.971 0.477 -4.382 1.00 43.55 H new ATOM 0 H3 ALA A 1 2.895 1.673 -3.179 1.00 43.55 H new ATOM 0 HA ALA A 1 2.508 -0.894 -2.093 1.00 21.11 H new ATOM 0 HB1 ALA A 1 0.486 0.204 -1.185 1.00 14.13 H new ATOM 0 HB2 ALA A 1 1.938 1.210 -0.969 1.00 14.13 H new ATOM 0 HB3 ALA A 1 0.771 1.596 -2.256 1.00 14.13 H new ATOM 11 N CYS A 2 0.077 -1.494 -3.116 1.00 74.53 N ATOM 12 CA CYS A 2 -0.905 -2.180 -3.948 1.00 61.11 C ATOM 13 C CYS A 2 -1.872 -1.184 -4.581 1.00 13.10 C ATOM 14 O CYS A 2 -2.168 -1.261 -5.773 1.00 5.32 O ATOM 15 CB CYS A 2 -1.681 -3.205 -3.118 1.00 51.43 C ATOM 16 SG CYS A 2 -2.588 -4.433 -4.112 1.00 50.20 S ATOM 0 H CYS A 2 -0.057 -1.622 -2.113 1.00 74.53 H new ATOM 0 HA CYS A 2 -0.371 -2.698 -4.745 1.00 61.11 H new ATOM 0 HB2 CYS A 2 -0.985 -3.727 -2.462 1.00 51.43 H new ATOM 0 HB3 CYS A 2 -2.388 -2.678 -2.478 1.00 51.43 H new ATOM 0 HG CYS A 2 -3.413 -3.822 -4.910 1.00 50.20 H new ATOM 21 N GLY A 3 -2.363 -0.248 -3.773 1.00 65.42 N ATOM 22 CA GLY A 3 -3.291 0.750 -4.271 1.00 60.53 C ATOM 23 C GLY A 3 -4.729 0.273 -4.234 1.00 74.12 C ATOM 24 O GLY A 3 -5.665 1.049 -4.433 1.00 61.41 O ATOM 0 H GLY A 3 -2.134 -0.164 -2.783 1.00 65.42 H new ATOM 0 HA2 GLY A 3 -3.197 1.658 -3.676 1.00 60.53 H new ATOM 0 HA3 GLY A 3 -3.024 1.011 -5.295 1.00 60.53 H new HETATM 28 N DBB A 4 -4.916 -1.008 -3.981 1.00 3.13 N HETATM 29 CA DBB A 4 -6.269 -1.538 -3.937 1.00 21.24 C HETATM 30 C DBB A 4 -7.100 -1.211 -5.190 1.00 35.22 C HETATM 31 O DBB A 4 -8.255 -0.814 -5.040 1.00 72.21 O HETATM 32 CB DBB A 4 -6.186 -3.058 -3.689 1.00 72.14 C HETATM 33 CG DBB A 4 -7.577 -3.607 -3.418 1.00 72.42 C HETATM 0 HG3 DBB A 4 -7.996 -3.119 -2.538 1.00 72.42 H new HETATM 0 HG2 DBB A 4 -8.218 -3.415 -4.279 1.00 72.42 H new HETATM 0 HG1 DBB A 4 -7.516 -4.681 -3.243 1.00 72.42 H new HETATM 0 HB3 DBB A 4 -5.750 -3.555 -4.556 1.00 72.14 H new HETATM 0 HB2 DBB A 4 -5.532 -3.263 -2.842 1.00 72.14 H new HETATM 0 HA DBB A 4 -6.800 -1.050 -3.120 1.00 21.24 H new HETATM 0 H1 DBB A 4 -4.280 -1.168 -3.200 1.00 3.13 H new ATOM 40 N GLY A 5 -6.523 -1.324 -6.382 1.00 52.44 N ATOM 41 CA GLY A 5 -7.245 -0.975 -7.592 1.00 12.31 C ATOM 42 C GLY A 5 -7.893 -2.178 -8.248 1.00 11.02 C ATOM 43 O GLY A 5 -8.343 -3.099 -7.565 1.00 43.51 O ATOM 0 H GLY A 5 -5.568 -1.651 -6.532 1.00 52.44 H new ATOM 0 HA2 GLY A 5 -8.012 -0.238 -7.354 1.00 12.31 H new ATOM 0 HA3 GLY A 5 -6.560 -0.505 -8.298 1.00 12.31 H new ATOM 47 N ASP A 6 -7.943 -2.171 -9.575 1.00 43.33 N ATOM 48 CA ASP A 6 -8.541 -3.270 -10.324 1.00 12.20 C ATOM 49 C ASP A 6 -7.633 -4.495 -10.310 1.00 22.21 C ATOM 50 O ASP A 6 -6.416 -4.380 -10.454 1.00 74.52 O ATOM 51 CB ASP A 6 -8.818 -2.841 -11.766 1.00 33.51 C ATOM 52 CG ASP A 6 -9.552 -3.908 -12.556 1.00 4.32 C ATOM 53 OD1 ASP A 6 -10.747 -4.138 -12.275 1.00 24.00 O ATOM 54 OD2 ASP A 6 -8.931 -4.511 -13.455 1.00 63.24 O ATOM 0 H ASP A 6 -7.576 -1.416 -10.155 1.00 43.33 H new ATOM 0 HA ASP A 6 -9.483 -3.534 -9.844 1.00 12.20 H new ATOM 0 HB2 ASP A 6 -9.408 -1.925 -11.763 1.00 33.51 H new ATOM 0 HB3 ASP A 6 -7.875 -2.611 -12.261 1.00 33.51 H new ATOM 59 N GLY A 7 -8.233 -5.669 -10.134 1.00 2.44 N ATOM 60 CA GLY A 7 -7.463 -6.898 -10.102 1.00 63.35 C ATOM 61 C GLY A 7 -6.386 -6.881 -9.035 1.00 72.34 C ATOM 62 O GLY A 7 -5.404 -7.619 -9.122 1.00 33.34 O ATOM 0 H GLY A 7 -9.239 -5.790 -10.013 1.00 2.44 H new ATOM 0 HA2 GLY A 7 -8.134 -7.739 -9.923 1.00 63.35 H new ATOM 0 HA3 GLY A 7 -7.002 -7.060 -11.076 1.00 63.35 H new ATOM 66 N CYS A 8 -6.569 -6.036 -8.027 1.00 4.14 N ATOM 67 CA CYS A 8 -5.605 -5.923 -6.939 1.00 23.33 C ATOM 68 C CYS A 8 -5.360 -7.281 -6.286 1.00 15.33 C ATOM 69 O CYS A 8 -6.299 -8.031 -6.021 1.00 21.42 O ATOM 70 CB CYS A 8 -6.100 -4.923 -5.892 1.00 62.21 C ATOM 71 SG CYS A 8 -4.768 -4.108 -4.954 1.00 41.11 S ATOM 0 H CYS A 8 -7.376 -5.419 -7.941 1.00 4.14 H new ATOM 0 HA CYS A 8 -4.664 -5.565 -7.357 1.00 23.33 H new ATOM 0 HB2 CYS A 8 -6.699 -4.160 -6.389 1.00 62.21 H new ATOM 0 HB3 CYS A 8 -6.758 -5.440 -5.193 1.00 62.21 H new ATOM 0 HG CYS A 8 -3.661 -4.773 -5.106 1.00 41.11 H new ATOM 76 N ALA A 9 -4.093 -7.588 -6.029 1.00 33.13 N ATOM 77 CA ALA A 9 -3.725 -8.853 -5.405 1.00 34.01 C ATOM 78 C ALA A 9 -4.310 -8.963 -4.001 1.00 4.14 C ATOM 79 O ALA A 9 -4.789 -7.979 -3.437 1.00 51.34 O ATOM 80 CB ALA A 9 -2.212 -9.000 -5.362 1.00 4.32 C ATOM 0 H ALA A 9 -3.304 -6.978 -6.243 1.00 33.13 H new ATOM 0 HA ALA A 9 -4.140 -9.661 -6.007 1.00 34.01 H new ATOM 0 HB1 ALA A 9 -1.952 -9.949 -4.893 1.00 4.32 H new ATOM 0 HB2 ALA A 9 -1.815 -8.975 -6.377 1.00 4.32 H new ATOM 0 HB3 ALA A 9 -1.783 -8.181 -4.785 1.00 4.32 H new ATOM 86 N LYS A 10 -4.267 -10.167 -3.440 1.00 11.32 N ATOM 87 CA LYS A 10 -4.791 -10.406 -2.101 1.00 35.35 C ATOM 88 C LYS A 10 -3.698 -10.927 -1.173 1.00 71.12 C ATOM 89 O LYS A 10 -2.769 -11.613 -1.599 1.00 64.32 O ATOM 90 CB LYS A 10 -5.948 -11.407 -2.155 1.00 12.11 C ATOM 91 CG LYS A 10 -7.079 -10.980 -3.075 1.00 64.33 C ATOM 92 CD LYS A 10 -8.339 -10.649 -2.294 1.00 0.30 C ATOM 93 CE LYS A 10 -9.473 -10.231 -3.217 1.00 75.51 C ATOM 94 NZ LYS A 10 -10.055 -8.919 -2.823 1.00 11.43 N ATOM 0 H LYS A 10 -3.874 -10.993 -3.893 1.00 11.32 H new ATOM 0 HA LYS A 10 -5.156 -9.458 -1.707 1.00 35.35 H new ATOM 0 HB2 LYS A 10 -5.567 -12.373 -2.486 1.00 12.11 H new ATOM 0 HB3 LYS A 10 -6.343 -11.548 -1.149 1.00 12.11 H new ATOM 0 HG2 LYS A 10 -6.769 -10.110 -3.654 1.00 64.33 H new ATOM 0 HG3 LYS A 10 -7.290 -11.778 -3.787 1.00 64.33 H new ATOM 0 HD2 LYS A 10 -8.645 -11.517 -1.710 1.00 0.30 H new ATOM 0 HD3 LYS A 10 -8.130 -9.847 -1.587 1.00 0.30 H new ATOM 0 HE2 LYS A 10 -9.104 -10.172 -4.241 1.00 75.51 H new ATOM 0 HE3 LYS A 10 -10.252 -10.993 -3.202 1.00 75.51 H new ATOM 0 HZ1 LYS A 10 -10.825 -8.670 -3.477 1.00 11.43 H new ATOM 0 HZ2 LYS A 10 -10.430 -8.982 -1.855 1.00 11.43 H new ATOM 0 HZ3 LYS A 10 -9.318 -8.187 -2.861 1.00 11.43 H new HETATM 108 N DBB A 11 -3.810 -10.601 0.100 1.00 62.40 N HETATM 109 CA DBB A 11 -2.803 -11.058 1.045 1.00 15.33 C HETATM 110 C DBB A 11 -1.456 -10.325 0.914 1.00 55.34 C HETATM 111 O DBB A 11 -1.464 -9.136 0.594 1.00 52.51 O HETATM 112 CB DBB A 11 -3.383 -10.932 2.469 1.00 41.42 C HETATM 113 CG DBB A 11 -2.448 -11.603 3.462 1.00 42.55 C HETATM 0 HG3 DBB A 11 -2.342 -12.657 3.207 1.00 42.55 H new HETATM 0 HG2 DBB A 11 -1.471 -11.121 3.425 1.00 42.55 H new HETATM 0 HG1 DBB A 11 -2.859 -11.513 4.467 1.00 42.55 H new HETATM 0 HB3 DBB A 11 -3.512 -9.881 2.728 1.00 41.42 H new HETATM 0 HB2 DBB A 11 -4.369 -11.394 2.513 1.00 41.42 H new HETATM 0 HA DBB A 11 -2.572 -12.099 0.820 1.00 15.33 H new ATOM 120 N CYS A 12 -0.342 -10.990 1.197 1.00 4.43 N ATOM 121 CA CYS A 12 0.966 -10.347 1.149 1.00 41.20 C ATOM 122 C CYS A 12 1.245 -9.785 -0.242 1.00 53.40 C ATOM 123 O CYS A 12 2.101 -8.918 -0.412 1.00 43.41 O ATOM 124 CB CYS A 12 2.061 -11.342 1.538 1.00 44.23 C ATOM 125 SG CYS A 12 3.691 -10.580 1.822 1.00 3.44 S ATOM 0 H CYS A 12 -0.318 -11.975 1.462 1.00 4.43 H new ATOM 0 HA CYS A 12 0.964 -9.522 1.861 1.00 41.20 H new ATOM 0 HB2 CYS A 12 1.755 -11.867 2.443 1.00 44.23 H new ATOM 0 HB3 CYS A 12 2.154 -12.090 0.751 1.00 44.23 H new ATOM 0 HG CYS A 12 4.433 -11.389 2.519 1.00 3.44 H new ATOM 130 N ALA A 13 0.515 -10.285 -1.233 1.00 54.25 N ATOM 131 CA ALA A 13 0.681 -9.831 -2.609 1.00 20.43 C ATOM 132 C ALA A 13 0.312 -8.359 -2.750 1.00 14.32 C ATOM 133 O ALA A 13 0.923 -7.649 -3.548 1.00 32.21 O ATOM 134 CB ALA A 13 -0.160 -10.681 -3.550 1.00 20.00 C ATOM 0 H ALA A 13 -0.197 -11.005 -1.109 1.00 54.25 H new ATOM 0 HA ALA A 13 1.731 -9.942 -2.878 1.00 20.43 H new ATOM 0 HB1 ALA A 13 -0.027 -10.331 -4.574 1.00 20.00 H new ATOM 0 HB2 ALA A 13 0.154 -11.722 -3.479 1.00 20.00 H new ATOM 0 HB3 ALA A 13 -1.211 -10.599 -3.273 1.00 20.00 H new ATOM 140 N ALA A 14 -0.672 -7.928 -1.982 1.00 63.22 N ATOM 141 CA ALA A 14 -1.144 -6.556 -1.989 1.00 53.40 C ATOM 142 C ALA A 14 -2.402 -6.475 -1.014 1.00 31.22 C ATOM 143 O ALA A 14 -2.954 -7.499 -0.610 1.00 3.33 O ATOM 144 CB ALA A 14 -1.552 -6.077 -3.333 1.00 14.40 C ATOM 0 H ALA A 14 -1.172 -8.529 -1.327 1.00 63.22 H new ATOM 0 HA ALA A 14 -0.321 -5.919 -1.667 1.00 53.40 H new ATOM 0 HB1 ALA A 14 -1.894 -5.044 -3.263 1.00 14.40 H new ATOM 0 HB2 ALA A 14 -0.702 -6.133 -4.013 1.00 14.40 H new ATOM 0 HB3 ALA A 14 -2.361 -6.702 -3.712 1.00 14.40 H new ATOM 149 N SER A 15 -2.792 -5.255 -0.659 1.00 44.11 N ATOM 150 CA SER A 15 -3.913 -5.044 0.249 1.00 21.11 C ATOM 151 C SER A 15 -3.500 -5.312 1.693 1.00 20.02 C ATOM 152 O SER A 15 -3.735 -4.492 2.581 1.00 12.30 O ATOM 153 CB SER A 15 -5.085 -5.950 -0.135 1.00 4.14 C ATOM 154 OG SER A 15 -5.259 -6.988 0.814 1.00 23.01 O ATOM 0 H SER A 15 -2.348 -4.397 -0.987 1.00 44.11 H new ATOM 0 HA SER A 15 -4.225 -4.003 0.166 1.00 21.11 H new ATOM 0 HB2 SER A 15 -5.998 -5.359 -0.204 1.00 4.14 H new ATOM 0 HB3 SER A 15 -4.909 -6.380 -1.121 1.00 4.14 H new ATOM 0 HG SER A 15 -6.015 -7.552 0.547 1.00 23.01 H new ATOM 160 N CYS A 16 -2.883 -6.467 1.921 1.00 43.50 N ATOM 161 CA CYS A 16 -2.437 -6.845 3.256 1.00 25.32 C ATOM 162 C CYS A 16 -0.989 -6.422 3.486 1.00 4.03 C ATOM 163 O CYS A 16 -0.300 -5.998 2.558 1.00 31.45 O ATOM 164 CB CYS A 16 -2.575 -8.356 3.454 1.00 72.14 C ATOM 165 SG CYS A 16 -4.221 -9.013 3.031 1.00 31.15 S ATOM 0 H CYS A 16 -2.681 -7.157 1.198 1.00 43.50 H new ATOM 0 HA CYS A 16 -3.067 -6.331 3.981 1.00 25.32 H new ATOM 0 HB2 CYS A 16 -1.826 -8.862 2.845 1.00 72.14 H new ATOM 0 HB3 CYS A 16 -2.355 -8.597 4.494 1.00 72.14 H new ATOM 0 HG CYS A 16 -4.767 -8.263 2.120 1.00 31.15 H new ATOM 170 N ALA A 17 -0.534 -6.540 4.729 1.00 22.34 N ATOM 171 CA ALA A 17 0.832 -6.173 5.081 1.00 10.55 C ATOM 172 C ALA A 17 1.779 -7.357 4.919 1.00 34.14 C ATOM 173 O ALA A 17 2.995 -7.180 4.978 1.00 53.32 O ATOM 174 CB ALA A 17 0.885 -5.643 6.507 1.00 63.11 C ATOM 0 H ALA A 17 -1.092 -6.887 5.509 1.00 22.34 H new ATOM 0 HA ALA A 17 1.157 -5.387 4.400 1.00 10.55 H new ATOM 0 HB1 ALA A 17 1.911 -5.373 6.757 1.00 63.11 H new ATOM 0 HB2 ALA A 17 0.247 -4.763 6.592 1.00 63.11 H new ATOM 0 HB3 ALA A 17 0.535 -6.413 7.195 1.00 63.11 H new ATOM 180 N ALA A 18 1.213 -8.533 4.721 1.00 13.43 N ATOM 181 CA ALA A 18 1.968 -9.760 4.543 1.00 0.44 C ATOM 182 C ALA A 18 2.549 -10.177 5.967 1.00 21.32 C ATOM 183 O ALA A 18 2.154 -11.195 6.536 1.00 2.12 O ATOM 184 CB ALA A 18 3.096 -9.627 3.589 1.00 64.12 C ATOM 0 H ALA A 18 0.202 -8.665 4.679 1.00 13.43 H new ATOM 0 HA ALA A 18 1.294 -10.510 4.128 1.00 0.44 H new ATOM 0 HB1 ALA A 18 3.616 -10.581 3.505 1.00 64.12 H new ATOM 0 HB2 ALA A 18 2.713 -9.335 2.611 1.00 64.12 H new ATOM 0 HB3 ALA A 18 3.789 -8.867 3.949 1.00 64.12 H new ATOM 189 N SER A 19 3.483 -9.380 6.476 1.00 41.01 N ATOM 190 CA SER A 19 4.114 -9.664 7.759 1.00 4.13 C ATOM 191 C SER A 19 3.102 -9.563 8.897 1.00 65.14 C ATOM 192 O SER A 19 2.772 -8.469 9.352 1.00 65.14 O ATOM 193 CB SER A 19 5.274 -8.697 8.006 1.00 21.11 C ATOM 194 OG SER A 19 6.157 -8.666 6.898 1.00 31.11 O ATOM 0 H SER A 19 3.819 -8.532 6.019 1.00 41.01 H new ATOM 0 HA SER A 19 4.500 -10.683 7.728 1.00 4.13 H new ATOM 0 HB2 SER A 19 4.884 -7.696 8.192 1.00 21.11 H new ATOM 0 HB3 SER A 19 5.819 -8.998 8.901 1.00 21.11 H new ATOM 0 HG SER A 19 6.888 -8.040 7.080 1.00 31.11 H new TER 200 SER A 19