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 2 CYS SG : rot -83:sc= -24.8! USER MOD Set 1.2: A 8 CYS SG : rot -56:sc= -24.2! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.0214 (180deg=-0.193) USER MOD Single : A 12 CYS SG : rot 129:sc= -22.5! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -149:sc= -17.9! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.534 -1.027 1.183 1.00 11.43 N ATOM 2 CA ALA A 1 1.198 -0.583 -0.036 1.00 70.31 C ATOM 3 C ALA A 1 0.590 -1.250 -1.266 1.00 3.04 C ATOM 4 O ALA A 1 1.121 -2.237 -1.775 1.00 60.43 O ATOM 5 CB ALA A 1 2.690 -0.872 0.040 1.00 32.43 C ATOM 0 H1 ALA A 1 0.967 -0.558 2.004 1.00 11.43 H new ATOM 0 H2 ALA A 1 -0.476 -0.783 1.137 1.00 11.43 H new ATOM 0 H3 ALA A 1 0.637 -2.057 1.279 1.00 11.43 H new ATOM 0 HA ALA A 1 1.052 0.493 -0.129 1.00 70.31 H new ATOM 0 HB1 ALA A 1 3.173 -0.535 -0.877 1.00 32.43 H new ATOM 0 HB2 ALA A 1 3.120 -0.344 0.891 1.00 32.43 H new ATOM 0 HB3 ALA A 1 2.847 -1.944 0.160 1.00 32.43 H new ATOM 11 N CYS A 2 -0.526 -0.705 -1.738 1.00 1.04 N ATOM 12 CA CYS A 2 -1.207 -1.247 -2.907 1.00 32.22 C ATOM 13 C CYS A 2 -2.205 -0.240 -3.470 1.00 75.04 C ATOM 14 O CYS A 2 -3.081 0.248 -2.757 1.00 72.31 O ATOM 15 CB CYS A 2 -1.927 -2.548 -2.546 1.00 32.11 C ATOM 16 SG CYS A 2 -2.247 -3.640 -3.968 1.00 74.05 S ATOM 0 H CYS A 2 -0.978 0.112 -1.328 1.00 1.04 H new ATOM 0 HA CYS A 2 -0.457 -1.454 -3.670 1.00 32.22 H new ATOM 0 HB2 CYS A 2 -1.330 -3.090 -1.813 1.00 32.11 H new ATOM 0 HB3 CYS A 2 -2.876 -2.305 -2.067 1.00 32.11 H new ATOM 0 HG CYS A 2 -3.330 -3.256 -4.575 1.00 74.05 H new ATOM 21 N GLY A 3 -2.066 0.067 -4.757 1.00 33.42 N ATOM 22 CA GLY A 3 -2.962 1.014 -5.395 1.00 31.52 C ATOM 23 C GLY A 3 -4.411 0.572 -5.334 1.00 11.53 C ATOM 24 O GLY A 3 -5.330 1.368 -5.530 1.00 50.31 O ATOM 0 H GLY A 3 -1.349 -0.323 -5.369 1.00 33.42 H new ATOM 0 HA2 GLY A 3 -2.861 1.986 -4.913 1.00 31.52 H new ATOM 0 HA3 GLY A 3 -2.668 1.143 -6.437 1.00 31.52 H new HETATM 28 N DBB A 4 -4.625 -0.700 -5.062 1.00 61.44 N HETATM 29 CA DBB A 4 -5.990 -1.197 -4.995 1.00 21.12 C HETATM 30 C DBB A 4 -6.734 -1.142 -6.341 1.00 43.42 C HETATM 31 O DBB A 4 -7.846 -0.616 -6.376 1.00 24.34 O HETATM 32 CB DBB A 4 -5.957 -2.628 -4.422 1.00 32.35 C HETATM 33 CG DBB A 4 -7.375 -3.094 -4.131 1.00 5.00 C HETATM 0 HG3 DBB A 4 -7.836 -2.424 -3.405 1.00 5.00 H new HETATM 0 HG2 DBB A 4 -7.957 -3.087 -5.053 1.00 5.00 H new HETATM 0 HG1 DBB A 4 -7.350 -4.106 -3.726 1.00 5.00 H new HETATM 0 HB3 DBB A 4 -5.480 -3.304 -5.132 1.00 32.35 H new HETATM 0 HB2 DBB A 4 -5.361 -2.652 -3.510 1.00 32.35 H new HETATM 0 HA DBB A 4 -6.560 -0.539 -4.339 1.00 21.12 H new ATOM 40 N GLY A 5 -6.126 -1.619 -7.423 1.00 25.00 N ATOM 41 CA GLY A 5 -6.760 -1.541 -8.726 1.00 2.21 C ATOM 42 C GLY A 5 -7.779 -2.642 -8.942 1.00 23.23 C ATOM 43 O GLY A 5 -8.009 -3.466 -8.057 1.00 21.35 O ATOM 0 H GLY A 5 -5.205 -2.058 -7.420 1.00 25.00 H new ATOM 0 HA2 GLY A 5 -7.249 -0.572 -8.831 1.00 2.21 H new ATOM 0 HA3 GLY A 5 -5.997 -1.599 -9.502 1.00 2.21 H new ATOM 47 N ASP A 6 -8.392 -2.656 -10.120 1.00 64.11 N ATOM 48 CA ASP A 6 -9.392 -3.664 -10.450 1.00 35.34 C ATOM 49 C ASP A 6 -8.765 -5.053 -10.512 1.00 64.22 C ATOM 50 O ASP A 6 -9.466 -6.064 -10.508 1.00 54.44 O ATOM 51 CB ASP A 6 -10.061 -3.333 -11.784 1.00 53.35 C ATOM 52 CG ASP A 6 -11.128 -4.341 -12.164 1.00 22.10 C ATOM 53 OD1 ASP A 6 -10.831 -5.241 -12.978 1.00 32.35 O ATOM 54 OD2 ASP A 6 -12.259 -4.231 -11.647 1.00 1.32 O ATOM 0 H ASP A 6 -8.214 -1.980 -10.863 1.00 64.11 H new ATOM 0 HA ASP A 6 -10.147 -3.661 -9.664 1.00 35.34 H new ATOM 0 HB2 ASP A 6 -10.507 -2.340 -11.726 1.00 53.35 H new ATOM 0 HB3 ASP A 6 -9.304 -3.297 -12.567 1.00 53.35 H new ATOM 59 N GLY A 7 -7.437 -5.095 -10.571 1.00 2.00 N ATOM 60 CA GLY A 7 -6.737 -6.365 -10.635 1.00 43.50 C ATOM 61 C GLY A 7 -5.836 -6.591 -9.437 1.00 40.00 C ATOM 62 O GLY A 7 -4.971 -7.467 -9.458 1.00 33.53 O ATOM 0 H GLY A 7 -6.834 -4.272 -10.576 1.00 2.00 H new ATOM 0 HA2 GLY A 7 -7.464 -7.175 -10.697 1.00 43.50 H new ATOM 0 HA3 GLY A 7 -6.141 -6.402 -11.547 1.00 43.50 H new ATOM 66 N CYS A 8 -6.037 -5.798 -8.390 1.00 24.23 N ATOM 67 CA CYS A 8 -5.235 -5.914 -7.178 1.00 21.04 C ATOM 68 C CYS A 8 -5.243 -7.348 -6.655 1.00 11.30 C ATOM 69 O CYS A 8 -6.156 -8.120 -6.945 1.00 52.23 O ATOM 70 CB CYS A 8 -5.761 -4.964 -6.100 1.00 52.22 C ATOM 71 SG CYS A 8 -4.473 -3.941 -5.317 1.00 52.45 S ATOM 0 H CYS A 8 -6.749 -5.068 -8.356 1.00 24.23 H new ATOM 0 HA CYS A 8 -4.209 -5.641 -7.424 1.00 21.04 H new ATOM 0 HB2 CYS A 8 -6.511 -4.309 -6.543 1.00 52.22 H new ATOM 0 HB3 CYS A 8 -6.264 -5.549 -5.330 1.00 52.22 H new ATOM 0 HG CYS A 8 -3.544 -4.710 -4.830 1.00 52.45 H new ATOM 76 N ALA A 9 -4.219 -7.696 -5.882 1.00 53.33 N ATOM 77 CA ALA A 9 -4.109 -9.035 -5.317 1.00 54.12 C ATOM 78 C ALA A 9 -4.584 -9.060 -3.868 1.00 44.21 C ATOM 79 O ALA A 9 -4.870 -8.017 -3.279 1.00 72.15 O ATOM 80 CB ALA A 9 -2.675 -9.532 -5.414 1.00 22.33 C ATOM 0 H ALA A 9 -3.454 -7.069 -5.633 1.00 53.33 H new ATOM 0 HA ALA A 9 -4.752 -9.700 -5.893 1.00 54.12 H new ATOM 0 HB1 ALA A 9 -2.607 -10.533 -4.988 1.00 22.33 H new ATOM 0 HB2 ALA A 9 -2.370 -9.561 -6.460 1.00 22.33 H new ATOM 0 HB3 ALA A 9 -2.018 -8.858 -4.863 1.00 22.33 H new ATOM 86 N LYS A 10 -4.665 -10.257 -3.298 1.00 32.12 N ATOM 87 CA LYS A 10 -5.104 -10.419 -1.917 1.00 13.02 C ATOM 88 C LYS A 10 -4.009 -11.058 -1.069 1.00 71.21 C ATOM 89 O LYS A 10 -3.113 -11.732 -1.579 1.00 54.45 O ATOM 90 CB LYS A 10 -6.372 -11.274 -1.860 1.00 53.01 C ATOM 91 CG LYS A 10 -7.505 -10.740 -2.720 1.00 62.11 C ATOM 92 CD LYS A 10 -8.629 -10.171 -1.871 1.00 50.10 C ATOM 93 CE LYS A 10 -9.480 -9.188 -2.660 1.00 13.21 C ATOM 94 NZ LYS A 10 -8.759 -7.911 -2.916 1.00 43.43 N ATOM 0 H LYS A 10 -4.432 -11.130 -3.771 1.00 32.12 H new ATOM 0 HA LYS A 10 -5.321 -9.430 -1.513 1.00 13.02 H new ATOM 0 HB2 LYS A 10 -6.131 -12.288 -2.180 1.00 53.01 H new ATOM 0 HB3 LYS A 10 -6.711 -11.338 -0.826 1.00 53.01 H new ATOM 0 HG2 LYS A 10 -7.124 -9.966 -3.386 1.00 62.11 H new ATOM 0 HG3 LYS A 10 -7.893 -11.540 -3.350 1.00 62.11 H new ATOM 0 HD2 LYS A 10 -9.256 -10.983 -1.503 1.00 50.10 H new ATOM 0 HD3 LYS A 10 -8.210 -9.672 -0.998 1.00 50.10 H new ATOM 0 HE2 LYS A 10 -9.769 -9.639 -3.610 1.00 13.21 H new ATOM 0 HE3 LYS A 10 -10.399 -8.982 -2.112 1.00 13.21 H new ATOM 0 HZ1 LYS A 10 -9.443 -7.172 -3.174 1.00 43.43 H new ATOM 0 HZ2 LYS A 10 -8.246 -7.624 -2.058 1.00 43.43 H new ATOM 0 HZ3 LYS A 10 -8.083 -8.044 -3.695 1.00 43.43 H new HETATM 108 N DBB A 11 -4.081 -10.848 0.231 1.00 33.20 N HETATM 109 CA DBB A 11 -3.070 -11.422 1.105 1.00 54.02 C HETATM 110 C DBB A 11 -1.694 -10.743 0.985 1.00 73.23 C HETATM 111 O DBB A 11 -1.651 -9.562 0.640 1.00 3.22 O HETATM 112 CB DBB A 11 -3.601 -11.381 2.552 1.00 2.32 C HETATM 113 CG DBB A 11 -2.670 -12.169 3.459 1.00 1.22 C HETATM 0 HG3 DBB A 11 -2.622 -13.204 3.120 1.00 1.22 H new HETATM 0 HG2 DBB A 11 -1.673 -11.730 3.427 1.00 1.22 H new HETATM 0 HG1 DBB A 11 -3.047 -12.139 4.481 1.00 1.22 H new HETATM 0 HB3 DBB A 11 -3.672 -10.349 2.895 1.00 2.32 H new HETATM 0 HB2 DBB A 11 -4.606 -11.800 2.593 1.00 2.32 H new HETATM 0 HA DBB A 11 -2.896 -12.452 0.795 1.00 54.02 H new ATOM 120 N CYS A 12 -0.611 -11.443 1.304 1.00 31.34 N ATOM 121 CA CYS A 12 0.721 -10.851 1.269 1.00 73.33 C ATOM 122 C CYS A 12 1.123 -10.504 -0.162 1.00 4.14 C ATOM 123 O CYS A 12 1.791 -11.287 -0.837 1.00 1.42 O ATOM 124 CB CYS A 12 1.744 -11.810 1.880 1.00 64.32 C ATOM 125 SG CYS A 12 3.431 -11.129 1.985 1.00 72.44 S ATOM 0 H CYS A 12 -0.630 -12.422 1.590 1.00 31.34 H new ATOM 0 HA CYS A 12 0.700 -9.932 1.855 1.00 73.33 H new ATOM 0 HB2 CYS A 12 1.413 -12.088 2.881 1.00 64.32 H new ATOM 0 HB3 CYS A 12 1.769 -12.724 1.287 1.00 64.32 H new ATOM 0 HG CYS A 12 3.885 -11.278 3.194 1.00 72.44 H new ATOM 130 N ALA A 13 0.713 -9.325 -0.616 1.00 55.42 N ATOM 131 CA ALA A 13 1.032 -8.872 -1.964 1.00 70.24 C ATOM 132 C ALA A 13 0.618 -7.419 -2.168 1.00 52.23 C ATOM 133 O ALA A 13 1.315 -6.676 -2.858 1.00 2.21 O ATOM 134 CB ALA A 13 0.356 -9.765 -2.995 1.00 24.03 C ATOM 0 H ALA A 13 0.159 -8.666 -0.070 1.00 55.42 H new ATOM 0 HA ALA A 13 2.112 -8.936 -2.096 1.00 70.24 H new ATOM 0 HB1 ALA A 13 0.603 -9.415 -3.997 1.00 24.03 H new ATOM 0 HB2 ALA A 13 0.705 -10.790 -2.873 1.00 24.03 H new ATOM 0 HB3 ALA A 13 -0.724 -9.730 -2.854 1.00 24.03 H new ATOM 140 N ALA A 14 -0.498 -7.042 -1.573 1.00 41.41 N ATOM 141 CA ALA A 14 -1.031 -5.694 -1.661 1.00 63.02 C ATOM 142 C ALA A 14 -2.165 -5.552 -0.551 1.00 74.03 C ATOM 143 O ALA A 14 -2.006 -4.819 0.424 1.00 4.52 O ATOM 144 CB ALA A 14 -1.618 -5.375 -2.986 1.00 40.02 C ATOM 0 H ALA A 14 -1.068 -7.671 -1.007 1.00 41.41 H new ATOM 0 HA ALA A 14 -0.206 -4.998 -1.510 1.00 63.02 H new ATOM 0 HB1 ALA A 14 -1.996 -4.353 -2.980 1.00 40.02 H new ATOM 0 HB2 ALA A 14 -0.853 -5.474 -3.756 1.00 40.02 H new ATOM 0 HB3 ALA A 14 -2.436 -6.064 -3.197 1.00 40.02 H new ATOM 149 N SER A 15 -3.278 -6.248 -0.759 1.00 34.54 N ATOM 150 CA SER A 15 -4.403 -6.186 0.168 1.00 62.12 C ATOM 151 C SER A 15 -3.923 -6.296 1.612 1.00 14.40 C ATOM 152 O SER A 15 -4.395 -5.574 2.491 1.00 3.15 O ATOM 153 CB SER A 15 -5.403 -7.303 -0.135 1.00 73.15 C ATOM 154 OG SER A 15 -6.569 -7.174 0.660 1.00 3.22 O ATOM 0 H SER A 15 -3.425 -6.861 -1.561 1.00 34.54 H new ATOM 0 HA SER A 15 -4.896 -5.222 0.039 1.00 62.12 H new ATOM 0 HB2 SER A 15 -5.674 -7.276 -1.190 1.00 73.15 H new ATOM 0 HB3 SER A 15 -4.938 -8.271 0.050 1.00 73.15 H new ATOM 0 HG SER A 15 -7.193 -7.899 0.446 1.00 3.22 H new ATOM 160 N CYS A 16 -2.983 -7.204 1.849 1.00 1.13 N ATOM 161 CA CYS A 16 -2.438 -7.410 3.186 1.00 73.32 C ATOM 162 C CYS A 16 -0.960 -7.035 3.235 1.00 51.41 C ATOM 163 O CYS A 16 -0.198 -7.350 2.321 1.00 14.22 O ATOM 164 CB CYS A 16 -2.620 -8.868 3.614 1.00 42.03 C ATOM 165 SG CYS A 16 -4.306 -9.511 3.366 1.00 70.22 S ATOM 0 H CYS A 16 -2.582 -7.809 1.133 1.00 1.13 H new ATOM 0 HA CYS A 16 -2.981 -6.765 3.876 1.00 73.32 H new ATOM 0 HB2 CYS A 16 -1.920 -9.489 3.056 1.00 42.03 H new ATOM 0 HB3 CYS A 16 -2.358 -8.961 4.668 1.00 42.03 H new ATOM 0 HG CYS A 16 -4.567 -10.406 4.272 1.00 70.22 H new ATOM 170 N ALA A 17 -0.562 -6.359 4.308 1.00 33.21 N ATOM 171 CA ALA A 17 0.824 -5.942 4.478 1.00 61.51 C ATOM 172 C ALA A 17 1.772 -7.132 4.370 1.00 20.14 C ATOM 173 O ALA A 17 2.949 -6.949 4.064 1.00 65.32 O ATOM 174 CB ALA A 17 1.004 -5.241 5.816 1.00 42.11 C ATOM 0 H ALA A 17 -1.180 -6.089 5.073 1.00 33.21 H new ATOM 0 HA ALA A 17 1.068 -5.243 3.678 1.00 61.51 H new ATOM 0 HB1 ALA A 17 2.044 -4.935 5.929 1.00 42.11 H new ATOM 0 HB2 ALA A 17 0.361 -4.362 5.856 1.00 42.11 H new ATOM 0 HB3 ALA A 17 0.736 -5.923 6.623 1.00 42.11 H new ATOM 180 N ALA A 18 1.250 -8.318 4.622 1.00 3.22 N ATOM 181 CA ALA A 18 2.012 -9.552 4.560 1.00 3.04 C ATOM 182 C ALA A 18 2.921 -9.622 5.868 1.00 74.32 C ATOM 183 O ALA A 18 2.793 -10.542 6.676 1.00 64.10 O ATOM 184 CB ALA A 18 2.888 -9.648 3.366 1.00 1.13 C ATOM 0 H ALA A 18 0.272 -8.453 4.879 1.00 3.22 H new ATOM 0 HA ALA A 18 1.304 -10.378 4.495 1.00 3.04 H new ATOM 0 HB1 ALA A 18 3.427 -10.595 3.385 1.00 1.13 H new ATOM 0 HB2 ALA A 18 2.280 -9.595 2.463 1.00 1.13 H new ATOM 0 HB3 ALA A 18 3.602 -8.824 3.371 1.00 1.13 H new ATOM 189 N SER A 19 3.818 -8.653 6.011 1.00 43.54 N ATOM 190 CA SER A 19 4.729 -8.615 7.149 1.00 35.02 C ATOM 191 C SER A 19 4.544 -7.330 7.950 1.00 10.32 C ATOM 192 O SER A 19 4.020 -6.340 7.442 1.00 52.01 O ATOM 193 CB SER A 19 6.178 -8.730 6.674 1.00 3.42 C ATOM 194 OG SER A 19 6.434 -10.009 6.121 1.00 2.11 O ATOM 0 H SER A 19 3.934 -7.883 5.353 1.00 43.54 H new ATOM 0 HA SER A 19 4.499 -9.462 7.796 1.00 35.02 H new ATOM 0 HB2 SER A 19 6.382 -7.961 5.929 1.00 3.42 H new ATOM 0 HB3 SER A 19 6.853 -8.550 7.510 1.00 3.42 H new ATOM 0 HG SER A 19 7.367 -10.056 5.823 1.00 2.11 H new TER 200 SER A 19