USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 93 hydrogens (17 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 6 IAS H2 : A 6 IAS N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 IAS H : A 6 IAS N : A 5 GLY 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 -93:sc= -23.7! USER MOD Set 1.2: A 8 CYS SG : rot 80:sc= -17.1! USER MOD Single : A 1 ALA N :NH3+ -111:sc= 0.0483 (180deg=0) USER MOD Single : A 6 IAS OXT : rot 174:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot -55:sc= -23.7! USER MOD Single : A 15 SER OG : rot 96:sc= 1.18 USER MOD Single : A 16 CYS SG : rot -158:sc= -17.3! USER MOD Single : A 19 SER OG : rot 180:sc= 0.0131 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.059 0.408 2.601 1.00 53.11 N ATOM 2 CA ALA A 1 2.183 0.160 1.170 1.00 72.10 C ATOM 3 C ALA A 1 3.520 -0.495 0.840 1.00 32.34 C ATOM 4 O ALA A 1 4.514 -0.286 1.537 1.00 73.24 O ATOM 5 CB ALA A 1 2.023 1.458 0.393 1.00 5.52 C ATOM 0 H1 ALA A 1 1.333 -0.221 3.001 1.00 53.11 H new ATOM 0 H2 ALA A 1 2.971 0.223 3.066 1.00 53.11 H new ATOM 0 H3 ALA A 1 1.784 1.398 2.759 1.00 53.11 H new ATOM 0 HA ALA A 1 1.389 -0.527 0.876 1.00 72.10 H new ATOM 0 HB1 ALA A 1 2.118 1.257 -0.674 1.00 5.52 H new ATOM 0 HB2 ALA A 1 1.041 1.885 0.596 1.00 5.52 H new ATOM 0 HB3 ALA A 1 2.795 2.163 0.700 1.00 5.52 H new ATOM 11 N CYS A 2 3.538 -1.289 -0.225 1.00 35.52 N ATOM 12 CA CYS A 2 4.752 -1.977 -0.647 1.00 0.24 C ATOM 13 C CYS A 2 5.494 -1.169 -1.707 1.00 41.42 C ATOM 14 O CYS A 2 4.896 -0.364 -2.420 1.00 45.24 O ATOM 15 CB CYS A 2 4.414 -3.366 -1.192 1.00 52.41 C ATOM 16 SG CYS A 2 5.722 -4.606 -0.931 1.00 43.12 S ATOM 0 H CYS A 2 2.724 -1.472 -0.812 1.00 35.52 H new ATOM 0 HA CYS A 2 5.400 -2.084 0.223 1.00 0.24 H new ATOM 0 HB2 CYS A 2 3.496 -3.717 -0.719 1.00 52.41 H new ATOM 0 HB3 CYS A 2 4.212 -3.286 -2.260 1.00 52.41 H new ATOM 0 HG CYS A 2 6.501 -4.641 -1.971 1.00 43.12 H new ATOM 21 N GLY A 3 6.802 -1.390 -1.805 1.00 14.23 N ATOM 22 CA GLY A 3 7.604 -0.675 -2.780 1.00 61.21 C ATOM 23 C GLY A 3 7.728 -1.426 -4.091 1.00 21.31 C ATOM 24 O GLY A 3 8.056 -0.851 -5.129 1.00 4.42 O ATOM 0 H GLY A 3 7.320 -2.051 -1.226 1.00 14.23 H new ATOM 0 HA2 GLY A 3 7.159 0.303 -2.965 1.00 61.21 H new ATOM 0 HA3 GLY A 3 8.598 -0.500 -2.370 1.00 61.21 H new HETATM 28 N DBB A 4 7.468 -2.719 -4.052 1.00 54.33 N HETATM 29 CA DBB A 4 7.573 -3.506 -5.271 1.00 2.44 C HETATM 30 C DBB A 4 8.955 -3.419 -5.943 1.00 52.41 C HETATM 31 O DBB A 4 9.011 -3.085 -7.126 1.00 22.30 O HETATM 32 CB DBB A 4 7.192 -4.963 -4.941 1.00 13.01 C HETATM 33 CG DBB A 4 7.077 -5.764 -6.228 1.00 10.24 C HETATM 0 HG3 DBB A 4 6.308 -5.324 -6.863 1.00 10.24 H new HETATM 0 HG2 DBB A 4 8.033 -5.750 -6.752 1.00 10.24 H new HETATM 0 HG1 DBB A 4 6.808 -6.794 -5.993 1.00 10.24 H new HETATM 0 HB3 DBB A 4 7.945 -5.408 -4.290 1.00 13.01 H new HETATM 0 HB2 DBB A 4 6.247 -4.989 -4.399 1.00 13.01 H new HETATM 0 HA DBB A 4 6.883 -3.091 -6.005 1.00 2.44 H new ATOM 40 N GLY A 5 10.036 -3.659 -5.207 1.00 72.21 N ATOM 41 CA GLY A 5 11.364 -3.537 -5.778 1.00 44.22 C ATOM 42 C GLY A 5 11.575 -4.463 -6.959 1.00 63.04 C ATOM 43 O GLY A 5 11.127 -4.243 -8.081 1.00 32.31 O ATOM 0 H GLY A 5 10.015 -3.936 -4.225 1.00 72.21 H new ATOM 0 HA2 GLY A 5 11.527 -2.507 -6.095 1.00 44.22 H new ATOM 0 HA3 GLY A 5 12.107 -3.756 -5.011 1.00 44.22 H new HETATM 47 N IAS A 6 12.298 -5.571 -6.727 1.00 34.32 N HETATM 48 CA IAS A 6 12.468 -6.571 -7.767 1.00 74.35 C HETATM 49 C IAS A 6 11.270 -7.492 -7.919 1.00 3.21 C HETATM 50 O IAS A 6 10.626 -7.931 -7.001 1.00 21.24 O HETATM 51 CB IAS A 6 13.765 -7.388 -7.619 1.00 55.11 C HETATM 52 CG IAS A 6 13.919 -8.036 -6.250 1.00 10.45 C HETATM 53 OD1 IAS A 6 14.783 -7.666 -5.455 1.00 34.51 O HETATM 54 OXT IAS A 6 11.091 -7.867 -9.195 1.00 14.33 O HETATM 0 HXT IAS A 6 10.375 -8.534 -9.243 1.00 14.33 H new HETATM 0 HB3 IAS A 6 13.786 -8.164 -8.384 1.00 55.11 H new HETATM 0 HB2 IAS A 6 14.619 -6.736 -7.802 1.00 55.11 H new HETATM 0 HA IAS A 6 12.550 -5.992 -8.687 1.00 74.35 H new ATOM 60 N GLY A 7 13.066 -9.021 -5.985 1.00 2.01 N ATOM 61 CA GLY A 7 13.115 -9.724 -4.716 1.00 43.31 C ATOM 62 C GLY A 7 11.964 -9.353 -3.803 1.00 54.00 C ATOM 63 O GLY A 7 11.806 -9.928 -2.725 1.00 52.35 O ATOM 0 HA2 GLY A 7 13.098 -10.798 -4.899 1.00 43.31 H new ATOM 0 HA3 GLY A 7 14.058 -9.500 -4.216 1.00 43.31 H new ATOM 67 N CYS A 8 11.157 -8.389 -4.233 1.00 13.42 N ATOM 68 CA CYS A 8 10.014 -7.939 -3.446 1.00 65.31 C ATOM 69 C CYS A 8 9.139 -9.120 -3.035 1.00 3.23 C ATOM 70 O CYS A 8 9.222 -10.200 -3.618 1.00 52.15 O ATOM 71 CB CYS A 8 9.186 -6.929 -4.242 1.00 70.12 C ATOM 72 SG CYS A 8 8.200 -5.798 -3.209 1.00 73.05 S ATOM 0 H CYS A 8 11.273 -7.904 -5.123 1.00 13.42 H new ATOM 0 HA CYS A 8 10.392 -7.458 -2.544 1.00 65.31 H new ATOM 0 HB2 CYS A 8 9.855 -6.341 -4.869 1.00 70.12 H new ATOM 0 HB3 CYS A 8 8.516 -7.470 -4.910 1.00 70.12 H new ATOM 0 HG CYS A 8 8.962 -4.846 -2.758 1.00 73.05 H new ATOM 77 N ALA A 9 8.301 -8.905 -2.026 1.00 4.32 N ATOM 78 CA ALA A 9 7.409 -9.949 -1.538 1.00 24.03 C ATOM 79 C ALA A 9 6.544 -10.503 -2.665 1.00 10.25 C ATOM 80 O ALA A 9 6.359 -9.855 -3.695 1.00 71.11 O ATOM 81 CB ALA A 9 6.536 -9.414 -0.413 1.00 13.31 C ATOM 0 H ALA A 9 8.221 -8.017 -1.531 1.00 4.32 H new ATOM 0 HA ALA A 9 8.021 -10.764 -1.151 1.00 24.03 H new ATOM 0 HB1 ALA A 9 5.875 -10.205 -0.058 1.00 13.31 H new ATOM 0 HB2 ALA A 9 7.168 -9.074 0.408 1.00 13.31 H new ATOM 0 HB3 ALA A 9 5.939 -8.580 -0.781 1.00 13.31 H new ATOM 87 N LYS A 10 6.016 -11.705 -2.463 1.00 20.25 N ATOM 88 CA LYS A 10 5.169 -12.347 -3.461 1.00 22.11 C ATOM 89 C LYS A 10 3.738 -12.485 -2.953 1.00 34.04 C ATOM 90 O LYS A 10 3.438 -12.200 -1.792 1.00 65.25 O ATOM 91 CB LYS A 10 5.728 -13.725 -3.824 1.00 12.14 C ATOM 92 CG LYS A 10 6.259 -14.499 -2.630 1.00 31.51 C ATOM 93 CD LYS A 10 5.144 -14.877 -1.669 1.00 11.51 C ATOM 94 CE LYS A 10 5.490 -16.129 -0.878 1.00 13.44 C ATOM 95 NZ LYS A 10 4.483 -16.410 0.183 1.00 72.43 N ATOM 0 H LYS A 10 6.160 -12.255 -1.616 1.00 20.25 H new ATOM 0 HA LYS A 10 5.160 -11.719 -4.352 1.00 22.11 H new ATOM 0 HB2 LYS A 10 4.945 -14.310 -4.307 1.00 12.14 H new ATOM 0 HB3 LYS A 10 6.529 -13.602 -4.553 1.00 12.14 H new ATOM 0 HG2 LYS A 10 6.764 -15.401 -2.976 1.00 31.51 H new ATOM 0 HG3 LYS A 10 7.003 -13.898 -2.107 1.00 31.51 H new ATOM 0 HD2 LYS A 10 4.959 -14.051 -0.982 1.00 11.51 H new ATOM 0 HD3 LYS A 10 4.222 -15.041 -2.226 1.00 11.51 H new ATOM 0 HE2 LYS A 10 5.552 -16.981 -1.555 1.00 13.44 H new ATOM 0 HE3 LYS A 10 6.474 -16.011 -0.423 1.00 13.44 H new ATOM 0 HZ1 LYS A 10 4.754 -17.271 0.700 1.00 72.43 H new ATOM 0 HZ2 LYS A 10 4.442 -15.608 0.844 1.00 72.43 H new ATOM 0 HZ3 LYS A 10 3.549 -16.548 -0.253 1.00 72.43 H new HETATM 109 N DBB A 11 2.850 -12.925 -3.823 1.00 51.01 N HETATM 110 CA DBB A 11 1.463 -13.079 -3.414 1.00 22.12 C HETATM 111 C DBB A 11 0.860 -11.809 -2.787 1.00 64.03 C HETATM 112 O DBB A 11 1.242 -10.713 -3.199 1.00 63.33 O HETATM 113 CB DBB A 11 0.648 -13.554 -4.633 1.00 54.14 C HETATM 114 CG DBB A 11 -0.755 -13.936 -4.191 1.00 75.23 C HETATM 0 HG3 DBB A 11 -0.699 -14.740 -3.457 1.00 75.23 H new HETATM 0 HG2 DBB A 11 -1.244 -13.070 -3.744 1.00 75.23 H new HETATM 0 HG1 DBB A 11 -1.330 -14.272 -5.054 1.00 75.23 H new HETATM 0 HB3 DBB A 11 0.602 -12.764 -5.382 1.00 54.14 H new HETATM 0 HB2 DBB A 11 1.138 -14.408 -5.100 1.00 54.14 H new HETATM 0 HA DBB A 11 1.423 -13.824 -2.619 1.00 22.12 H new HETATM 0 H1 DBB A 11 3.346 -13.707 -4.250 1.00 51.01 H new ATOM 121 N CYS A 12 -0.083 -11.944 -1.862 1.00 33.34 N ATOM 122 CA CYS A 12 -0.740 -10.788 -1.263 1.00 64.13 C ATOM 123 C CYS A 12 0.158 -10.134 -0.217 1.00 43.12 C ATOM 124 O CYS A 12 -0.208 -10.031 0.953 1.00 0.21 O ATOM 125 CB CYS A 12 -2.067 -11.203 -0.625 1.00 2.52 C ATOM 126 SG CYS A 12 -3.098 -9.804 -0.078 1.00 43.41 S ATOM 0 H CYS A 12 -0.410 -12.844 -1.510 1.00 33.34 H new ATOM 0 HA CYS A 12 -0.936 -10.063 -2.053 1.00 64.13 H new ATOM 0 HB2 CYS A 12 -2.632 -11.799 -1.342 1.00 2.52 H new ATOM 0 HB3 CYS A 12 -1.861 -11.846 0.231 1.00 2.52 H new ATOM 0 HG CYS A 12 -2.413 -9.050 0.730 1.00 43.41 H new ATOM 131 N ALA A 13 1.336 -9.693 -0.648 1.00 72.43 N ATOM 132 CA ALA A 13 2.285 -9.047 0.249 1.00 20.25 C ATOM 133 C ALA A 13 2.749 -7.708 -0.313 1.00 53.03 C ATOM 134 O ALA A 13 2.957 -6.764 0.448 1.00 33.33 O ATOM 135 CB ALA A 13 3.478 -9.958 0.501 1.00 52.14 C ATOM 0 H ALA A 13 1.655 -9.772 -1.614 1.00 72.43 H new ATOM 0 HA ALA A 13 1.780 -8.858 1.196 1.00 20.25 H new ATOM 0 HB1 ALA A 13 4.179 -9.462 1.173 1.00 52.14 H new ATOM 0 HB2 ALA A 13 3.136 -10.888 0.955 1.00 52.14 H new ATOM 0 HB3 ALA A 13 3.975 -10.177 -0.444 1.00 52.14 H new ATOM 141 N ALA A 14 2.902 -7.648 -1.623 1.00 0.54 N ATOM 142 CA ALA A 14 3.332 -6.449 -2.319 1.00 44.40 C ATOM 143 C ALA A 14 3.165 -6.714 -3.881 1.00 55.34 C ATOM 144 O ALA A 14 2.747 -5.830 -4.630 1.00 71.31 O ATOM 145 CB ALA A 14 4.744 -6.081 -2.047 1.00 41.34 C ATOM 0 H ALA A 14 2.729 -8.440 -2.241 1.00 0.54 H new ATOM 0 HA ALA A 14 2.719 -5.620 -1.965 1.00 44.40 H new ATOM 0 HB1 ALA A 14 4.997 -5.176 -2.599 1.00 41.34 H new ATOM 0 HB2 ALA A 14 4.874 -5.903 -0.980 1.00 41.34 H new ATOM 0 HB3 ALA A 14 5.399 -6.893 -2.362 1.00 41.34 H new ATOM 150 N SER A 15 3.518 -7.920 -4.313 1.00 25.25 N ATOM 151 CA SER A 15 3.438 -8.282 -5.723 1.00 10.01 C ATOM 152 C SER A 15 1.985 -8.408 -6.169 1.00 75.12 C ATOM 153 O SER A 15 1.480 -7.576 -6.924 1.00 61.32 O ATOM 154 CB SER A 15 4.177 -9.597 -5.977 1.00 23.02 C ATOM 155 OG SER A 15 5.549 -9.367 -6.250 1.00 55.42 O ATOM 0 H SER A 15 3.863 -8.664 -3.706 1.00 25.25 H new ATOM 0 HA SER A 15 3.911 -7.490 -6.303 1.00 10.01 H new ATOM 0 HB2 SER A 15 4.080 -10.246 -5.107 1.00 23.02 H new ATOM 0 HB3 SER A 15 3.718 -10.119 -6.817 1.00 23.02 H new ATOM 0 HG SER A 15 6.069 -9.474 -5.426 1.00 55.42 H new ATOM 161 N CYS A 16 1.316 -9.455 -5.697 1.00 40.00 N ATOM 162 CA CYS A 16 -0.079 -9.693 -6.046 1.00 53.23 C ATOM 163 C CYS A 16 -1.005 -8.795 -5.230 1.00 61.11 C ATOM 164 O CYS A 16 -0.673 -8.394 -4.115 1.00 30.41 O ATOM 165 CB CYS A 16 -0.441 -11.161 -5.816 1.00 33.32 C ATOM 166 SG CYS A 16 0.810 -12.339 -6.420 1.00 22.23 S ATOM 0 H CYS A 16 1.718 -10.153 -5.071 1.00 40.00 H new ATOM 0 HA CYS A 16 -0.209 -9.455 -7.102 1.00 53.23 H new ATOM 0 HB2 CYS A 16 -0.592 -11.324 -4.749 1.00 33.32 H new ATOM 0 HB3 CYS A 16 -1.390 -11.371 -6.308 1.00 33.32 H new ATOM 0 HG CYS A 16 0.256 -13.499 -6.614 1.00 22.23 H new ATOM 171 N ALA A 17 -2.167 -8.484 -5.794 1.00 72.04 N ATOM 172 CA ALA A 17 -3.142 -7.636 -5.119 1.00 23.31 C ATOM 173 C ALA A 17 -4.295 -8.463 -4.561 1.00 73.11 C ATOM 174 O ALA A 17 -5.347 -8.549 -5.194 1.00 30.32 O ATOM 175 CB ALA A 17 -3.665 -6.572 -6.072 1.00 12.45 C ATOM 0 H ALA A 17 -2.457 -8.807 -6.717 1.00 72.04 H new ATOM 0 HA ALA A 17 -2.644 -7.145 -4.283 1.00 23.31 H new ATOM 0 HB1 ALA A 17 -4.392 -5.946 -5.555 1.00 12.45 H new ATOM 0 HB2 ALA A 17 -2.836 -5.955 -6.419 1.00 12.45 H new ATOM 0 HB3 ALA A 17 -4.142 -7.052 -6.927 1.00 12.45 H new ATOM 181 N ALA A 18 -4.082 -9.051 -3.399 1.00 75.21 N ATOM 182 CA ALA A 18 -5.076 -9.870 -2.728 1.00 2.34 C ATOM 183 C ALA A 18 -6.430 -9.032 -2.671 1.00 34.11 C ATOM 184 O ALA A 18 -6.564 -8.102 -1.876 1.00 14.01 O ATOM 185 CB ALA A 18 -4.693 -10.250 -1.345 1.00 71.23 C ATOM 0 H ALA A 18 -3.203 -8.973 -2.887 1.00 75.21 H new ATOM 0 HA ALA A 18 -5.179 -10.798 -3.290 1.00 2.34 H new ATOM 0 HB1 ALA A 18 -5.481 -10.861 -0.904 1.00 71.23 H new ATOM 0 HB2 ALA A 18 -3.763 -10.819 -1.368 1.00 71.23 H new ATOM 0 HB3 ALA A 18 -4.553 -9.350 -0.746 1.00 71.23 H new ATOM 190 N SER A 19 -7.375 -9.386 -3.536 1.00 71.42 N ATOM 191 CA SER A 19 -8.651 -8.684 -3.605 1.00 11.11 C ATOM 192 C SER A 19 -9.549 -9.073 -2.434 1.00 51.05 C ATOM 193 O SER A 19 -9.921 -10.236 -2.285 1.00 15.41 O ATOM 194 CB SER A 19 -9.356 -8.991 -4.927 1.00 70.25 C ATOM 195 OG SER A 19 -8.418 -9.274 -5.951 1.00 72.15 O ATOM 0 H SER A 19 -7.281 -10.155 -4.199 1.00 71.42 H new ATOM 0 HA SER A 19 -8.452 -7.614 -3.548 1.00 11.11 H new ATOM 0 HB2 SER A 19 -10.025 -9.842 -4.797 1.00 70.25 H new ATOM 0 HB3 SER A 19 -9.973 -8.142 -5.219 1.00 70.25 H new ATOM 0 HG SER A 19 -8.893 -9.468 -6.786 1.00 72.15 H new TER 201 SER A 19