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 15 SER OG : rot 180:sc= 0.611 USER MOD Set 1.2: A 16 CYS SG : rot 26:sc= -16.6! USER MOD Set 2.1: A 2 CYS SG : rot -105:sc= -22.4! USER MOD Set 2.2: A 8 CYS SG : rot -91:sc= -17.1! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -157:sc= -0.0588 (180deg=-0.321) USER MOD Single : A 12 CYS SG : rot 143:sc= -24.4! USER MOD Single : A 19 SER OG : rot -51:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.346 -1.811 -2.230 1.00 30.43 N ATOM 2 CA ALA A 1 2.637 -0.775 -2.969 1.00 53.32 C ATOM 3 C ALA A 1 1.671 -1.384 -3.979 1.00 74.43 C ATOM 4 O ALA A 1 2.068 -1.773 -5.078 1.00 24.21 O ATOM 5 CB ALA A 1 3.626 0.144 -3.670 1.00 41.15 C ATOM 0 H1 ALA A 1 3.997 -1.369 -1.550 1.00 30.43 H new ATOM 0 H2 ALA A 1 2.661 -2.403 -1.719 1.00 30.43 H new ATOM 0 H3 ALA A 1 3.887 -2.402 -2.893 1.00 30.43 H new ATOM 0 HA ALA A 1 2.055 -0.190 -2.257 1.00 53.32 H new ATOM 0 HB1 ALA A 1 3.082 0.913 -4.218 1.00 41.15 H new ATOM 0 HB2 ALA A 1 4.273 0.615 -2.930 1.00 41.15 H new ATOM 0 HB3 ALA A 1 4.233 -0.437 -4.365 1.00 41.15 H new ATOM 11 N CYS A 2 0.399 -1.466 -3.601 1.00 5.14 N ATOM 12 CA CYS A 2 -0.624 -2.029 -4.472 1.00 71.55 C ATOM 13 C CYS A 2 -1.682 -0.985 -4.815 1.00 51.43 C ATOM 14 O CYS A 2 -2.020 -0.787 -5.982 1.00 24.03 O ATOM 15 CB CYS A 2 -1.283 -3.238 -3.805 1.00 61.42 C ATOM 16 SG CYS A 2 -1.295 -4.741 -4.835 1.00 23.22 S ATOM 0 H CYS A 2 0.053 -1.149 -2.695 1.00 5.14 H new ATOM 0 HA CYS A 2 -0.142 -2.349 -5.396 1.00 71.55 H new ATOM 0 HB2 CYS A 2 -0.762 -3.454 -2.872 1.00 61.42 H new ATOM 0 HB3 CYS A 2 -2.310 -2.981 -3.544 1.00 61.42 H new ATOM 0 HG CYS A 2 -2.491 -4.935 -5.306 1.00 23.22 H new ATOM 21 N GLY A 3 -2.202 -0.318 -3.789 1.00 42.41 N ATOM 22 CA GLY A 3 -3.216 0.699 -4.002 1.00 24.31 C ATOM 23 C GLY A 3 -4.622 0.159 -3.834 1.00 20.14 C ATOM 24 O GLY A 3 -5.541 0.880 -3.444 1.00 1.12 O ATOM 0 H GLY A 3 -1.939 -0.464 -2.814 1.00 42.41 H new ATOM 0 HA2 GLY A 3 -3.058 1.518 -3.300 1.00 24.31 H new ATOM 0 HA3 GLY A 3 -3.106 1.113 -5.004 1.00 24.31 H new HETATM 28 N DBB A 4 -4.800 -1.114 -4.128 1.00 23.41 N HETATM 29 CA DBB A 4 -6.124 -1.700 -3.997 1.00 54.24 C HETATM 30 C DBB A 4 -7.090 -1.299 -5.127 1.00 41.20 C HETATM 31 O DBB A 4 -8.238 -0.972 -4.829 1.00 21.52 O HETATM 32 CB DBB A 4 -5.970 -3.231 -3.898 1.00 10.02 C HETATM 33 CG DBB A 4 -7.308 -3.856 -3.540 1.00 73.40 C HETATM 0 HG3 DBB A 4 -7.648 -3.464 -2.582 1.00 73.40 H new HETATM 0 HG2 DBB A 4 -8.040 -3.615 -4.311 1.00 73.40 H new HETATM 0 HG1 DBB A 4 -7.197 -4.938 -3.471 1.00 73.40 H new HETATM 0 HB3 DBB A 4 -5.612 -3.633 -4.846 1.00 10.02 H new HETATM 0 HB2 DBB A 4 -5.226 -3.484 -3.143 1.00 10.02 H new HETATM 0 HA DBB A 4 -6.582 -1.307 -3.089 1.00 54.24 H new ATOM 40 N GLY A 5 -6.632 -1.273 -6.375 1.00 62.51 N ATOM 41 CA GLY A 5 -7.485 -0.850 -7.470 1.00 2.51 C ATOM 42 C GLY A 5 -8.139 -2.018 -8.181 1.00 0.50 C ATOM 43 O GLY A 5 -8.550 -2.989 -7.546 1.00 11.55 O ATOM 0 H GLY A 5 -5.685 -1.537 -6.647 1.00 62.51 H new ATOM 0 HA2 GLY A 5 -8.258 -0.183 -7.088 1.00 2.51 H new ATOM 0 HA3 GLY A 5 -6.895 -0.277 -8.186 1.00 2.51 H new ATOM 47 N ASP A 6 -8.237 -1.923 -9.502 1.00 73.54 N ATOM 48 CA ASP A 6 -8.847 -2.981 -10.301 1.00 11.51 C ATOM 49 C ASP A 6 -7.884 -4.150 -10.480 1.00 34.43 C ATOM 50 O ASP A 6 -6.692 -3.956 -10.709 1.00 65.35 O ATOM 51 CB ASP A 6 -9.269 -2.438 -11.667 1.00 53.11 C ATOM 52 CG ASP A 6 -10.396 -1.429 -11.566 1.00 52.12 C ATOM 53 OD1 ASP A 6 -10.103 -0.218 -11.478 1.00 2.05 O ATOM 54 OD2 ASP A 6 -11.572 -1.850 -11.577 1.00 3.12 O ATOM 0 H ASP A 6 -7.902 -1.125 -10.043 1.00 73.54 H new ATOM 0 HA ASP A 6 -9.730 -3.339 -9.772 1.00 11.51 H new ATOM 0 HB2 ASP A 6 -8.410 -1.972 -12.151 1.00 53.11 H new ATOM 0 HB3 ASP A 6 -9.582 -3.266 -12.303 1.00 53.11 H new ATOM 59 N GLY A 7 -8.412 -5.366 -10.371 1.00 63.24 N ATOM 60 CA GLY A 7 -7.585 -6.549 -10.523 1.00 32.44 C ATOM 61 C GLY A 7 -6.458 -6.602 -9.511 1.00 21.44 C ATOM 62 O GLY A 7 -5.410 -7.196 -9.767 1.00 73.45 O ATOM 0 H GLY A 7 -9.397 -5.552 -10.180 1.00 63.24 H new ATOM 0 HA2 GLY A 7 -8.206 -7.439 -10.418 1.00 32.44 H new ATOM 0 HA3 GLY A 7 -7.167 -6.569 -11.529 1.00 32.44 H new ATOM 66 N CYS A 8 -6.671 -5.978 -8.357 1.00 22.41 N ATOM 67 CA CYS A 8 -5.664 -5.954 -7.303 1.00 31.43 C ATOM 68 C CYS A 8 -5.459 -7.347 -6.714 1.00 74.42 C ATOM 69 O CYS A 8 -6.271 -8.248 -6.927 1.00 10.31 O ATOM 70 CB CYS A 8 -6.074 -4.978 -6.199 1.00 15.31 C ATOM 71 SG CYS A 8 -4.674 -4.141 -5.388 1.00 31.43 S ATOM 0 H CYS A 8 -7.532 -5.482 -8.128 1.00 22.41 H new ATOM 0 HA CYS A 8 -4.723 -5.622 -7.742 1.00 31.43 H new ATOM 0 HB2 CYS A 8 -6.738 -4.224 -6.623 1.00 15.31 H new ATOM 0 HB3 CYS A 8 -6.646 -5.519 -5.445 1.00 15.31 H new ATOM 0 HG CYS A 8 -4.292 -4.835 -4.357 1.00 31.43 H new ATOM 76 N ALA A 9 -4.369 -7.516 -5.973 1.00 72.33 N ATOM 77 CA ALA A 9 -4.059 -8.798 -5.352 1.00 43.21 C ATOM 78 C ALA A 9 -4.623 -8.874 -3.938 1.00 15.53 C ATOM 79 O ALA A 9 -5.335 -7.973 -3.493 1.00 11.41 O ATOM 80 CB ALA A 9 -2.554 -9.025 -5.335 1.00 33.24 C ATOM 0 H ALA A 9 -3.686 -6.781 -5.788 1.00 72.33 H new ATOM 0 HA ALA A 9 -4.528 -9.584 -5.944 1.00 43.21 H new ATOM 0 HB1 ALA A 9 -2.336 -9.986 -4.869 1.00 33.24 H new ATOM 0 HB2 ALA A 9 -2.174 -9.023 -6.357 1.00 33.24 H new ATOM 0 HB3 ALA A 9 -2.072 -8.229 -4.767 1.00 33.24 H new ATOM 86 N LYS A 10 -4.303 -9.954 -3.235 1.00 23.44 N ATOM 87 CA LYS A 10 -4.777 -10.149 -1.870 1.00 13.53 C ATOM 88 C LYS A 10 -3.642 -10.604 -0.959 1.00 30.44 C ATOM 89 O LYS A 10 -2.615 -11.107 -1.416 1.00 20.03 O ATOM 90 CB LYS A 10 -5.911 -11.176 -1.843 1.00 63.42 C ATOM 91 CG LYS A 10 -7.031 -10.871 -2.822 1.00 34.41 C ATOM 92 CD LYS A 10 -8.391 -11.222 -2.240 1.00 63.02 C ATOM 93 CE LYS A 10 -8.808 -12.636 -2.613 1.00 34.30 C ATOM 94 NZ LYS A 10 -9.096 -12.764 -4.069 1.00 21.25 N ATOM 0 H LYS A 10 -3.716 -10.710 -3.589 1.00 23.44 H new ATOM 0 HA LYS A 10 -5.152 -9.194 -1.503 1.00 13.53 H new ATOM 0 HB2 LYS A 10 -5.503 -12.162 -2.067 1.00 63.42 H new ATOM 0 HB3 LYS A 10 -6.323 -11.223 -0.835 1.00 63.42 H new ATOM 0 HG2 LYS A 10 -7.008 -9.813 -3.084 1.00 34.41 H new ATOM 0 HG3 LYS A 10 -6.873 -11.431 -3.743 1.00 34.41 H new ATOM 0 HD2 LYS A 10 -8.360 -11.125 -1.155 1.00 63.02 H new ATOM 0 HD3 LYS A 10 -9.137 -10.514 -2.602 1.00 63.02 H new ATOM 0 HE2 LYS A 10 -8.017 -13.333 -2.337 1.00 34.30 H new ATOM 0 HE3 LYS A 10 -9.693 -12.916 -2.042 1.00 34.30 H new ATOM 0 HZ1 LYS A 10 -9.726 -13.576 -4.228 1.00 21.25 H new ATOM 0 HZ2 LYS A 10 -9.557 -11.896 -4.409 1.00 21.25 H new ATOM 0 HZ3 LYS A 10 -8.206 -12.910 -4.587 1.00 21.25 H new HETATM 108 N DBB A 11 -3.827 -10.430 0.335 1.00 15.15 N HETATM 109 CA DBB A 11 -2.788 -10.836 1.268 1.00 61.25 C HETATM 110 C DBB A 11 -1.474 -10.050 1.107 1.00 33.20 C HETATM 111 O DBB A 11 -1.537 -8.858 0.807 1.00 41.41 O HETATM 112 CB DBB A 11 -3.349 -10.721 2.699 1.00 5.25 C HETATM 113 CG DBB A 11 -2.371 -11.344 3.682 1.00 5.00 C HETATM 0 HG3 DBB A 11 -2.226 -12.395 3.434 1.00 5.00 H new HETATM 0 HG2 DBB A 11 -1.416 -10.822 3.625 1.00 5.00 H new HETATM 0 HG1 DBB A 11 -2.769 -11.262 4.693 1.00 5.00 H new HETATM 0 HB3 DBB A 11 -3.517 -9.674 2.952 1.00 5.25 H new HETATM 0 HB2 DBB A 11 -4.314 -11.223 2.763 1.00 5.25 H new HETATM 0 HA DBB A 11 -2.519 -11.870 1.050 1.00 61.25 H new ATOM 120 N CYS A 12 -0.327 -10.676 1.346 1.00 22.12 N ATOM 121 CA CYS A 12 0.953 -9.983 1.269 1.00 64.13 C ATOM 122 C CYS A 12 1.199 -9.450 -0.140 1.00 22.30 C ATOM 123 O CYS A 12 2.052 -8.588 -0.349 1.00 11.15 O ATOM 124 CB CYS A 12 2.091 -10.922 1.676 1.00 12.24 C ATOM 125 SG CYS A 12 3.700 -10.094 1.883 1.00 2.23 S ATOM 0 H CYS A 12 -0.258 -11.663 1.595 1.00 22.12 H new ATOM 0 HA CYS A 12 0.923 -9.139 1.958 1.00 64.13 H new ATOM 0 HB2 CYS A 12 1.825 -11.414 2.611 1.00 12.24 H new ATOM 0 HB3 CYS A 12 2.191 -11.703 0.922 1.00 12.24 H new ATOM 0 HG CYS A 12 4.339 -10.631 2.880 1.00 2.23 H new ATOM 130 N ALA A 13 0.445 -9.970 -1.103 1.00 64.31 N ATOM 131 CA ALA A 13 0.579 -9.546 -2.491 1.00 42.11 C ATOM 132 C ALA A 13 0.120 -8.103 -2.671 1.00 34.13 C ATOM 133 O ALA A 13 0.674 -7.384 -3.501 1.00 72.24 O ATOM 134 CB ALA A 13 -0.211 -10.471 -3.404 1.00 71.25 C ATOM 0 H ALA A 13 -0.265 -10.686 -0.947 1.00 64.31 H new ATOM 0 HA ALA A 13 1.634 -9.601 -2.761 1.00 42.11 H new ATOM 0 HB1 ALA A 13 -0.102 -10.142 -4.438 1.00 71.25 H new ATOM 0 HB2 ALA A 13 0.166 -11.489 -3.305 1.00 71.25 H new ATOM 0 HB3 ALA A 13 -1.264 -10.446 -3.125 1.00 71.25 H new ATOM 140 N ALA A 14 -0.875 -7.708 -1.899 1.00 11.31 N ATOM 141 CA ALA A 14 -1.429 -6.367 -1.939 1.00 55.45 C ATOM 142 C ALA A 14 -2.631 -6.311 -0.895 1.00 34.34 C ATOM 143 O ALA A 14 -3.109 -7.345 -0.427 1.00 2.24 O ATOM 144 CB ALA A 14 -1.943 -5.978 -3.277 1.00 23.24 C ATOM 0 H ALA A 14 -1.327 -8.317 -1.217 1.00 11.31 H new ATOM 0 HA ALA A 14 -0.628 -5.669 -1.696 1.00 55.45 H new ATOM 0 HB1 ALA A 14 -2.342 -4.965 -3.233 1.00 23.24 H new ATOM 0 HB2 ALA A 14 -1.132 -6.017 -4.004 1.00 23.24 H new ATOM 0 HB3 ALA A 14 -2.733 -6.666 -3.577 1.00 23.24 H new ATOM 149 N SER A 15 -3.058 -5.099 -0.556 1.00 11.12 N ATOM 150 CA SER A 15 -4.134 -4.909 0.410 1.00 30.40 C ATOM 151 C SER A 15 -3.629 -5.122 1.834 1.00 13.10 C ATOM 152 O SER A 15 -3.794 -4.261 2.699 1.00 42.33 O ATOM 153 CB SER A 15 -5.287 -5.871 0.116 1.00 22.55 C ATOM 154 OG SER A 15 -5.392 -6.863 1.123 1.00 32.31 O ATOM 0 H SER A 15 -2.675 -4.233 -0.936 1.00 11.12 H new ATOM 0 HA SER A 15 -4.494 -3.884 0.320 1.00 30.40 H new ATOM 0 HB2 SER A 15 -6.222 -5.314 0.051 1.00 22.55 H new ATOM 0 HB3 SER A 15 -5.131 -6.346 -0.852 1.00 22.55 H new ATOM 0 HG SER A 15 -6.137 -7.465 0.913 1.00 32.31 H new ATOM 160 N CYS A 16 -3.014 -6.276 2.071 1.00 42.42 N ATOM 161 CA CYS A 16 -2.485 -6.604 3.389 1.00 64.11 C ATOM 162 C CYS A 16 -1.032 -6.155 3.519 1.00 31.03 C ATOM 163 O CYS A 16 -0.348 -5.935 2.521 1.00 64.15 O ATOM 164 CB CYS A 16 -2.589 -8.109 3.643 1.00 74.21 C ATOM 165 SG CYS A 16 -4.221 -8.818 3.251 1.00 14.52 S ATOM 0 H CYS A 16 -2.870 -7.000 1.367 1.00 42.42 H new ATOM 0 HA CYS A 16 -3.079 -6.074 4.134 1.00 64.11 H new ATOM 0 HB2 CYS A 16 -1.831 -8.620 3.050 1.00 74.21 H new ATOM 0 HB3 CYS A 16 -2.361 -8.307 4.690 1.00 74.21 H new ATOM 0 HG CYS A 16 -4.805 -8.089 2.347 1.00 14.52 H new ATOM 170 N ALA A 17 -0.569 -6.021 4.758 1.00 62.43 N ATOM 171 CA ALA A 17 0.802 -5.601 5.019 1.00 22.23 C ATOM 172 C ALA A 17 1.772 -6.769 4.874 1.00 73.15 C ATOM 173 O ALA A 17 2.984 -6.560 4.874 1.00 63.30 O ATOM 174 CB ALA A 17 0.912 -4.992 6.409 1.00 35.34 C ATOM 0 H ALA A 17 -1.123 -6.197 5.596 1.00 62.43 H new ATOM 0 HA ALA A 17 1.070 -4.846 4.280 1.00 22.23 H new ATOM 0 HB1 ALA A 17 1.941 -4.683 6.590 1.00 35.34 H new ATOM 0 HB2 ALA A 17 0.255 -4.125 6.479 1.00 35.34 H new ATOM 0 HB3 ALA A 17 0.619 -5.731 7.154 1.00 35.34 H new ATOM 180 N ALA A 18 1.229 -7.966 4.753 1.00 12.12 N ATOM 181 CA ALA A 18 2.008 -9.182 4.602 1.00 53.45 C ATOM 182 C ALA A 18 2.642 -9.527 6.022 1.00 11.21 C ATOM 183 O ALA A 18 2.303 -10.539 6.635 1.00 0.24 O ATOM 184 CB ALA A 18 3.103 -9.063 3.607 1.00 11.12 C ATOM 0 H ALA A 18 0.221 -8.124 4.757 1.00 12.12 H new ATOM 0 HA ALA A 18 1.340 -9.963 4.240 1.00 53.45 H new ATOM 0 HB1 ALA A 18 3.643 -10.008 3.546 1.00 11.12 H new ATOM 0 HB2 ALA A 18 2.683 -8.821 2.631 1.00 11.12 H new ATOM 0 HB3 ALA A 18 3.788 -8.272 3.913 1.00 11.12 H new ATOM 189 N SER A 19 3.556 -8.676 6.478 1.00 22.40 N ATOM 190 CA SER A 19 4.232 -8.891 7.752 1.00 15.15 C ATOM 191 C SER A 19 4.831 -10.292 7.820 1.00 22.24 C ATOM 192 O SER A 19 5.035 -10.839 8.903 1.00 12.11 O ATOM 193 CB SER A 19 3.255 -8.685 8.912 1.00 21.02 C ATOM 194 OG SER A 19 2.504 -9.860 9.161 1.00 75.32 O ATOM 0 H SER A 19 3.845 -7.832 5.984 1.00 22.40 H new ATOM 0 HA SER A 19 5.041 -8.165 7.833 1.00 15.15 H new ATOM 0 HB2 SER A 19 3.806 -8.405 9.810 1.00 21.02 H new ATOM 0 HB3 SER A 19 2.580 -7.861 8.681 1.00 21.02 H new ATOM 0 HG SER A 19 2.112 -10.182 8.322 1.00 75.32 H new TER 200 SER A 19