USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=6 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 USER MOD Set 1.2: A 16 CYS SG : rot -160:sc= -17.7! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 89:sc= -23.1! USER MOD Single : A 8 CYS SG : rot 80:sc= -17.9! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot -177:sc= -20.4! USER MOD Single : A 19 SER OG : rot 180:sc= -0.0246 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.458 0.659 -4.601 1.00 31.30 N ATOM 2 CA ALA A 1 1.010 0.818 -4.647 1.00 33.43 C ATOM 3 C ALA A 1 0.361 -0.292 -5.467 1.00 63.15 C ATOM 4 O ALA A 1 0.517 -0.348 -6.688 1.00 23.03 O ATOM 5 CB ALA A 1 0.646 2.180 -5.218 1.00 10.23 C ATOM 0 H1 ALA A 1 2.874 1.427 -4.037 1.00 31.30 H new ATOM 0 H2 ALA A 1 2.693 -0.256 -4.166 1.00 31.30 H new ATOM 0 H3 ALA A 1 2.842 0.692 -5.567 1.00 31.30 H new ATOM 0 HA ALA A 1 0.630 0.750 -3.628 1.00 33.43 H new ATOM 0 HB1 ALA A 1 -0.439 2.285 -5.246 1.00 10.23 H new ATOM 0 HB2 ALA A 1 1.070 2.963 -4.589 1.00 10.23 H new ATOM 0 HB3 ALA A 1 1.046 2.270 -6.228 1.00 10.23 H new ATOM 11 N CYS A 2 -0.366 -1.175 -4.791 1.00 1.54 N ATOM 12 CA CYS A 2 -1.037 -2.284 -5.456 1.00 74.13 C ATOM 13 C CYS A 2 -2.336 -1.821 -6.110 1.00 14.25 C ATOM 14 O CYS A 2 -2.854 -2.471 -7.017 1.00 21.14 O ATOM 15 CB CYS A 2 -1.328 -3.405 -4.457 1.00 20.42 C ATOM 16 SG CYS A 2 -0.923 -5.072 -5.071 1.00 33.12 S ATOM 0 H CYS A 2 -0.505 -1.143 -3.781 1.00 1.54 H new ATOM 0 HA CYS A 2 -0.374 -2.663 -6.234 1.00 74.13 H new ATOM 0 HB2 CYS A 2 -0.763 -3.219 -3.544 1.00 20.42 H new ATOM 0 HB3 CYS A 2 -2.384 -3.374 -4.190 1.00 20.42 H new ATOM 0 HG CYS A 2 0.314 -5.351 -4.785 1.00 33.12 H new ATOM 21 N GLY A 3 -2.858 -0.691 -5.641 1.00 20.00 N ATOM 22 CA GLY A 3 -4.091 -0.159 -6.191 1.00 35.55 C ATOM 23 C GLY A 3 -5.295 -0.472 -5.323 1.00 44.30 C ATOM 24 O GLY A 3 -6.058 0.418 -4.946 1.00 33.54 O ATOM 0 H GLY A 3 -2.449 -0.135 -4.890 1.00 20.00 H new ATOM 0 HA2 GLY A 3 -3.999 0.921 -6.304 1.00 35.55 H new ATOM 0 HA3 GLY A 3 -4.248 -0.571 -7.188 1.00 35.55 H new HETATM 28 N DBB A 4 -5.473 -1.739 -5.002 1.00 45.44 N HETATM 29 CA DBB A 4 -6.610 -2.114 -4.178 1.00 73.24 C HETATM 30 C DBB A 4 -7.954 -1.574 -4.699 1.00 71.04 C HETATM 31 O DBB A 4 -8.689 -0.976 -3.915 1.00 52.31 O HETATM 32 CB DBB A 4 -6.627 -3.651 -4.047 1.00 13.43 C HETATM 33 CG DBB A 4 -7.666 -4.063 -3.017 1.00 15.10 C HETATM 0 HG3 DBB A 4 -7.418 -3.620 -2.052 1.00 15.10 H new HETATM 0 HG2 DBB A 4 -8.650 -3.716 -3.333 1.00 15.10 H new HETATM 0 HG1 DBB A 4 -7.677 -5.149 -2.926 1.00 15.10 H new HETATM 0 HB3 DBB A 4 -6.855 -4.106 -5.011 1.00 13.43 H new HETATM 0 HB2 DBB A 4 -5.642 -4.012 -3.750 1.00 13.43 H new HETATM 0 HA DBB A 4 -6.488 -1.651 -3.199 1.00 73.24 H new HETATM 0 H1 DBB A 4 -4.534 -2.045 -4.746 1.00 45.44 H new ATOM 40 N GLY A 5 -8.246 -1.732 -5.987 1.00 41.00 N ATOM 41 CA GLY A 5 -9.474 -1.193 -6.541 1.00 33.13 C ATOM 42 C GLY A 5 -9.808 -1.784 -7.896 1.00 65.12 C ATOM 43 O GLY A 5 -10.976 -2.012 -8.212 1.00 4.25 O ATOM 0 H GLY A 5 -7.654 -2.224 -6.656 1.00 41.00 H new ATOM 0 HA2 GLY A 5 -10.296 -1.387 -5.851 1.00 33.13 H new ATOM 0 HA3 GLY A 5 -9.383 -0.111 -6.633 1.00 33.13 H new ATOM 47 N ASP A 6 -8.780 -2.032 -8.701 1.00 3.44 N ATOM 48 CA ASP A 6 -8.969 -2.599 -10.031 1.00 30.25 C ATOM 49 C ASP A 6 -7.678 -3.234 -10.539 1.00 55.23 C ATOM 50 O ASP A 6 -6.816 -2.553 -11.093 1.00 75.14 O ATOM 51 CB ASP A 6 -9.441 -1.520 -11.006 1.00 64.15 C ATOM 52 CG ASP A 6 -8.541 -0.300 -10.999 1.00 41.14 C ATOM 53 OD1 ASP A 6 -7.727 -0.157 -11.936 1.00 52.32 O ATOM 54 OD2 ASP A 6 -8.651 0.512 -10.058 1.00 0.45 O ATOM 0 H ASP A 6 -7.807 -1.849 -8.455 1.00 3.44 H new ATOM 0 HA ASP A 6 -9.732 -3.375 -9.964 1.00 30.25 H new ATOM 0 HB2 ASP A 6 -9.477 -1.935 -12.013 1.00 64.15 H new ATOM 0 HB3 ASP A 6 -10.457 -1.220 -10.748 1.00 64.15 H new ATOM 59 N GLY A 7 -7.552 -4.543 -10.346 1.00 33.33 N ATOM 60 CA GLY A 7 -6.364 -5.248 -10.789 1.00 45.45 C ATOM 61 C GLY A 7 -5.305 -5.336 -9.708 1.00 62.53 C ATOM 62 O GLY A 7 -4.125 -5.094 -9.963 1.00 43.10 O ATOM 0 H GLY A 7 -8.252 -5.128 -9.890 1.00 33.33 H new ATOM 0 HA2 GLY A 7 -6.639 -6.254 -11.106 1.00 45.45 H new ATOM 0 HA3 GLY A 7 -5.948 -4.742 -11.660 1.00 45.45 H new ATOM 66 N CYS A 8 -5.726 -5.684 -8.497 1.00 12.41 N ATOM 67 CA CYS A 8 -4.807 -5.802 -7.372 1.00 1.14 C ATOM 68 C CYS A 8 -4.817 -7.220 -6.808 1.00 1.12 C ATOM 69 O CYS A 8 -5.697 -8.019 -7.126 1.00 21.11 O ATOM 70 CB CYS A 8 -5.179 -4.802 -6.275 1.00 31.53 C ATOM 71 SG CYS A 8 -6.953 -4.777 -5.863 1.00 34.44 S ATOM 0 H CYS A 8 -6.699 -5.889 -8.270 1.00 12.41 H new ATOM 0 HA CYS A 8 -3.802 -5.580 -7.731 1.00 1.14 H new ATOM 0 HB2 CYS A 8 -4.611 -5.038 -5.375 1.00 31.53 H new ATOM 0 HB3 CYS A 8 -4.876 -3.804 -6.590 1.00 31.53 H new ATOM 0 HG CYS A 8 -7.230 -5.774 -5.075 1.00 34.44 H new ATOM 76 N ALA A 9 -3.832 -7.524 -5.969 1.00 31.01 N ATOM 77 CA ALA A 9 -3.728 -8.844 -5.359 1.00 14.22 C ATOM 78 C ALA A 9 -4.297 -8.841 -3.944 1.00 1.31 C ATOM 79 O ALA A 9 -4.853 -7.841 -3.489 1.00 51.10 O ATOM 80 CB ALA A 9 -2.279 -9.307 -5.346 1.00 73.25 C ATOM 0 H ALA A 9 -3.095 -6.874 -5.696 1.00 31.01 H new ATOM 0 HA ALA A 9 -4.315 -9.541 -5.957 1.00 14.22 H new ATOM 0 HB1 ALA A 9 -2.217 -10.294 -4.888 1.00 73.25 H new ATOM 0 HB2 ALA A 9 -1.904 -9.357 -6.368 1.00 73.25 H new ATOM 0 HB3 ALA A 9 -1.677 -8.602 -4.773 1.00 73.25 H new ATOM 86 N LYS A 10 -4.155 -9.966 -3.252 1.00 4.13 N ATOM 87 CA LYS A 10 -4.653 -10.094 -1.887 1.00 52.25 C ATOM 88 C LYS A 10 -3.638 -10.809 -1.002 1.00 2.21 C ATOM 89 O LYS A 10 -2.754 -11.518 -1.483 1.00 62.31 O ATOM 90 CB LYS A 10 -5.981 -10.855 -1.877 1.00 64.30 C ATOM 91 CG LYS A 10 -6.971 -10.366 -2.920 1.00 1.14 C ATOM 92 CD LYS A 10 -8.403 -10.680 -2.519 1.00 43.14 C ATOM 93 CE LYS A 10 -9.344 -10.605 -3.712 1.00 1.32 C ATOM 94 NZ LYS A 10 -9.878 -9.229 -3.911 1.00 71.00 N ATOM 0 H LYS A 10 -3.699 -10.803 -3.614 1.00 4.13 H new ATOM 0 HA LYS A 10 -4.812 -9.092 -1.489 1.00 52.25 H new ATOM 0 HB2 LYS A 10 -5.784 -11.914 -2.044 1.00 64.30 H new ATOM 0 HB3 LYS A 10 -6.433 -10.766 -0.889 1.00 64.30 H new ATOM 0 HG2 LYS A 10 -6.857 -9.290 -3.055 1.00 1.14 H new ATOM 0 HG3 LYS A 10 -6.750 -10.833 -3.880 1.00 1.14 H new ATOM 0 HD2 LYS A 10 -8.449 -11.677 -2.080 1.00 43.14 H new ATOM 0 HD3 LYS A 10 -8.730 -9.978 -1.752 1.00 43.14 H new ATOM 0 HE2 LYS A 10 -8.817 -10.924 -4.611 1.00 1.32 H new ATOM 0 HE3 LYS A 10 -10.172 -11.298 -3.566 1.00 1.32 H new ATOM 0 HZ1 LYS A 10 -10.515 -9.219 -4.733 1.00 71.00 H new ATOM 0 HZ2 LYS A 10 -10.403 -8.934 -3.063 1.00 71.00 H new ATOM 0 HZ3 LYS A 10 -9.090 -8.571 -4.076 1.00 71.00 H new HETATM 108 N DBB A 11 -3.765 -10.623 0.298 1.00 71.13 N HETATM 109 CA DBB A 11 -2.832 -11.269 1.207 1.00 44.24 C HETATM 110 C DBB A 11 -1.463 -10.569 1.284 1.00 22.34 C HETATM 111 O DBB A 11 -1.394 -9.379 0.978 1.00 0.40 O HETATM 112 CB DBB A 11 -3.498 -11.371 2.594 1.00 62.24 C HETATM 113 CG DBB A 11 -2.643 -12.234 3.508 1.00 72.14 C HETATM 0 HG3 DBB A 11 -2.545 -13.231 3.079 1.00 72.14 H new HETATM 0 HG2 DBB A 11 -1.655 -11.785 3.613 1.00 72.14 H new HETATM 0 HG1 DBB A 11 -3.115 -12.305 4.488 1.00 72.14 H new HETATM 0 HB3 DBB A 11 -3.619 -10.377 3.024 1.00 62.24 H new HETATM 0 HB2 DBB A 11 -4.495 -11.801 2.499 1.00 62.24 H new HETATM 0 HA DBB A 11 -2.612 -12.264 0.820 1.00 44.24 H new ATOM 120 N CYS A 12 -0.419 -11.264 1.725 1.00 12.44 N ATOM 121 CA CYS A 12 0.896 -10.654 1.879 1.00 40.21 C ATOM 122 C CYS A 12 1.555 -10.432 0.520 1.00 33.13 C ATOM 123 O CYS A 12 2.364 -11.243 0.072 1.00 71.53 O ATOM 124 CB CYS A 12 1.790 -11.534 2.754 1.00 25.01 C ATOM 125 SG CYS A 12 3.312 -10.712 3.326 1.00 11.52 S ATOM 0 H CYS A 12 -0.459 -12.250 1.982 1.00 12.44 H new ATOM 0 HA CYS A 12 0.766 -9.686 2.363 1.00 40.21 H new ATOM 0 HB2 CYS A 12 1.219 -11.863 3.622 1.00 25.01 H new ATOM 0 HB3 CYS A 12 2.062 -12.428 2.193 1.00 25.01 H new ATOM 0 HG CYS A 12 4.031 -11.555 4.007 1.00 11.52 H new ATOM 130 N ALA A 13 1.202 -9.328 -0.129 1.00 12.51 N ATOM 131 CA ALA A 13 1.760 -8.998 -1.434 1.00 52.45 C ATOM 132 C ALA A 13 1.308 -7.614 -1.891 1.00 20.51 C ATOM 133 O ALA A 13 2.075 -6.905 -2.540 1.00 42.41 O ATOM 134 CB ALA A 13 1.362 -10.050 -2.459 1.00 45.44 C ATOM 0 H ALA A 13 0.532 -8.647 0.228 1.00 12.51 H new ATOM 0 HA ALA A 13 2.846 -8.986 -1.345 1.00 52.45 H new ATOM 0 HB1 ALA A 13 1.786 -9.791 -3.429 1.00 45.44 H new ATOM 0 HB2 ALA A 13 1.739 -11.024 -2.146 1.00 45.44 H new ATOM 0 HB3 ALA A 13 0.275 -10.090 -2.536 1.00 45.44 H new ATOM 140 N ALA A 14 0.084 -7.259 -1.549 1.00 41.31 N ATOM 141 CA ALA A 14 -0.499 -5.976 -1.899 1.00 61.11 C ATOM 142 C ALA A 14 -1.544 -5.595 -0.758 1.00 22.32 C ATOM 143 O ALA A 14 -1.312 -4.678 0.030 1.00 51.15 O ATOM 144 CB ALA A 14 -1.202 -5.982 -3.206 1.00 32.32 C ATOM 0 H ALA A 14 -0.542 -7.861 -1.014 1.00 41.31 H new ATOM 0 HA ALA A 14 0.312 -5.253 -1.984 1.00 61.11 H new ATOM 0 HB1 ALA A 14 -1.613 -4.992 -3.403 1.00 32.32 H new ATOM 0 HB2 ALA A 14 -0.499 -6.247 -3.996 1.00 32.32 H new ATOM 0 HB3 ALA A 14 -2.011 -6.712 -3.180 1.00 32.32 H new ATOM 149 N SER A 15 -2.666 -6.307 -0.729 1.00 60.23 N ATOM 150 CA SER A 15 -3.715 -6.042 0.249 1.00 64.43 C ATOM 151 C SER A 15 -3.164 -6.116 1.669 1.00 25.25 C ATOM 152 O SER A 15 -3.020 -5.097 2.346 1.00 30.41 O ATOM 153 CB SER A 15 -4.861 -7.042 0.082 1.00 51.43 C ATOM 154 OG SER A 15 -5.865 -6.834 1.060 1.00 52.21 O ATOM 0 H SER A 15 -2.872 -7.072 -1.372 1.00 60.23 H new ATOM 0 HA SER A 15 -4.093 -5.034 0.076 1.00 64.43 H new ATOM 0 HB2 SER A 15 -5.293 -6.942 -0.914 1.00 51.43 H new ATOM 0 HB3 SER A 15 -4.476 -8.058 0.162 1.00 51.43 H new ATOM 0 HG SER A 15 -6.587 -7.484 0.931 1.00 52.21 H new ATOM 160 N CYS A 16 -2.856 -7.329 2.116 1.00 72.52 N ATOM 161 CA CYS A 16 -2.321 -7.539 3.456 1.00 73.23 C ATOM 162 C CYS A 16 -0.815 -7.294 3.485 1.00 54.23 C ATOM 163 O CYS A 16 -0.139 -7.400 2.462 1.00 31.01 O ATOM 164 CB CYS A 16 -2.627 -8.960 3.933 1.00 62.42 C ATOM 165 SG CYS A 16 -4.285 -9.559 3.473 1.00 0.44 S ATOM 0 H CYS A 16 -2.968 -8.183 1.569 1.00 72.52 H new ATOM 0 HA CYS A 16 -2.800 -6.826 4.127 1.00 73.23 H new ATOM 0 HB2 CYS A 16 -1.880 -9.639 3.521 1.00 62.42 H new ATOM 0 HB3 CYS A 16 -2.527 -8.997 5.018 1.00 62.42 H new ATOM 0 HG CYS A 16 -4.617 -10.552 4.243 1.00 0.44 H new ATOM 170 N ALA A 17 -0.298 -6.965 4.664 1.00 63.32 N ATOM 171 CA ALA A 17 1.128 -6.707 4.827 1.00 35.21 C ATOM 172 C ALA A 17 1.858 -7.953 5.317 1.00 4.42 C ATOM 173 O ALA A 17 3.088 -7.961 5.362 1.00 30.32 O ATOM 174 CB ALA A 17 1.347 -5.550 5.791 1.00 63.43 C ATOM 0 H ALA A 17 -0.845 -6.871 5.520 1.00 63.32 H new ATOM 0 HA ALA A 17 1.538 -6.437 3.854 1.00 35.21 H new ATOM 0 HB1 ALA A 17 2.416 -5.368 5.904 1.00 63.43 H new ATOM 0 HB2 ALA A 17 0.865 -4.654 5.399 1.00 63.43 H new ATOM 0 HB3 ALA A 17 0.917 -5.798 6.761 1.00 63.43 H new ATOM 180 N ALA A 18 1.099 -8.972 5.673 1.00 44.21 N ATOM 181 CA ALA A 18 1.634 -10.232 6.157 1.00 3.52 C ATOM 182 C ALA A 18 2.143 -9.996 7.649 1.00 32.30 C ATOM 183 O ALA A 18 1.604 -10.567 8.597 1.00 75.21 O ATOM 184 CB ALA A 18 2.764 -10.746 5.345 1.00 62.54 C ATOM 0 H ALA A 18 0.080 -8.948 5.634 1.00 44.21 H new ATOM 0 HA ALA A 18 0.841 -10.977 6.095 1.00 3.52 H new ATOM 0 HB1 ALA A 18 3.114 -11.690 5.764 1.00 62.54 H new ATOM 0 HB2 ALA A 18 2.432 -10.905 4.319 1.00 62.54 H new ATOM 0 HB3 ALA A 18 3.578 -10.021 5.354 1.00 62.54 H new ATOM 189 N SER A 19 3.179 -9.176 7.793 1.00 71.24 N ATOM 190 CA SER A 19 3.757 -8.897 9.102 1.00 50.32 C ATOM 191 C SER A 19 4.192 -7.438 9.203 1.00 12.15 C ATOM 192 O SER A 19 4.577 -6.824 8.210 1.00 60.23 O ATOM 193 CB SER A 19 4.952 -9.816 9.362 1.00 33.21 C ATOM 194 OG SER A 19 4.784 -11.066 8.716 1.00 35.22 O ATOM 0 H SER A 19 3.635 -8.693 7.019 1.00 71.24 H new ATOM 0 HA SER A 19 2.993 -9.084 9.857 1.00 50.32 H new ATOM 0 HB2 SER A 19 5.865 -9.339 9.007 1.00 33.21 H new ATOM 0 HB3 SER A 19 5.070 -9.970 10.435 1.00 33.21 H new ATOM 0 HG SER A 19 5.562 -11.635 8.896 1.00 35.22 H new TER 200 SER A 19