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 -162:sc= -17.7! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 50:sc= -24.9! USER MOD Single : A 8 CYS SG : rot 90:sc= -17.7! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= -20.3! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.254 -1.735 -4.243 1.00 23.31 N ATOM 2 CA ALA A 1 2.202 -0.741 -4.412 1.00 71.15 C ATOM 3 C ALA A 1 1.010 -1.326 -5.162 1.00 34.13 C ATOM 4 O ALA A 1 1.106 -1.651 -6.346 1.00 32.15 O ATOM 5 CB ALA A 1 2.741 0.479 -5.145 1.00 22.40 C ATOM 0 H1 ALA A 1 4.053 -1.311 -3.730 1.00 23.31 H new ATOM 0 H2 ALA A 1 2.885 -2.543 -3.702 1.00 23.31 H new ATOM 0 H3 ALA A 1 3.576 -2.062 -5.176 1.00 23.31 H new ATOM 0 HA ALA A 1 1.862 -0.436 -3.422 1.00 71.15 H new ATOM 0 HB1 ALA A 1 1.944 1.213 -5.264 1.00 22.40 H new ATOM 0 HB2 ALA A 1 3.556 0.918 -4.570 1.00 22.40 H new ATOM 0 HB3 ALA A 1 3.109 0.180 -6.127 1.00 22.40 H new ATOM 11 N CYS A 2 -0.114 -1.459 -4.465 1.00 10.32 N ATOM 12 CA CYS A 2 -1.326 -2.006 -5.063 1.00 44.22 C ATOM 13 C CYS A 2 -2.391 -0.924 -5.221 1.00 23.54 C ATOM 14 O CYS A 2 -2.748 -0.246 -4.259 1.00 11.50 O ATOM 15 CB CYS A 2 -1.869 -3.152 -4.208 1.00 12.12 C ATOM 16 SG CYS A 2 -1.866 -4.770 -5.044 1.00 62.32 S ATOM 0 H CYS A 2 -0.210 -1.195 -3.484 1.00 10.32 H new ATOM 0 HA CYS A 2 -1.073 -2.388 -6.052 1.00 44.22 H new ATOM 0 HB2 CYS A 2 -1.275 -3.225 -3.297 1.00 12.12 H new ATOM 0 HB3 CYS A 2 -2.889 -2.914 -3.905 1.00 12.12 H new ATOM 0 HG CYS A 2 -0.694 -4.988 -5.564 1.00 62.32 H new ATOM 21 N GLY A 3 -2.894 -0.771 -6.442 1.00 15.24 N ATOM 22 CA GLY A 3 -3.913 0.229 -6.703 1.00 74.22 C ATOM 23 C GLY A 3 -5.105 0.099 -5.776 1.00 32.54 C ATOM 24 O GLY A 3 -5.813 1.069 -5.505 1.00 33.11 O ATOM 0 H GLY A 3 -2.615 -1.321 -7.254 1.00 15.24 H new ATOM 0 HA2 GLY A 3 -3.479 1.223 -6.594 1.00 74.22 H new ATOM 0 HA3 GLY A 3 -4.249 0.140 -7.736 1.00 74.22 H new HETATM 28 N DBB A 4 -5.336 -1.103 -5.283 1.00 64.24 N HETATM 29 CA DBB A 4 -6.466 -1.305 -4.392 1.00 34.52 C HETATM 30 C DBB A 4 -7.805 -0.814 -4.972 1.00 23.20 C HETATM 31 O DBB A 4 -8.510 -0.081 -4.280 1.00 43.01 O HETATM 32 CB DBB A 4 -6.524 -2.799 -4.014 1.00 34.44 C HETATM 33 CG DBB A 4 -7.553 -3.008 -2.915 1.00 14.24 C HETATM 0 HG3 DBB A 4 -7.273 -2.424 -2.038 1.00 14.24 H new HETATM 0 HG2 DBB A 4 -8.533 -2.686 -3.268 1.00 14.24 H new HETATM 0 HG1 DBB A 4 -7.592 -4.064 -2.649 1.00 14.24 H new HETATM 0 HB3 DBB A 4 -6.785 -3.396 -4.888 1.00 34.44 H new HETATM 0 HB2 DBB A 4 -5.544 -3.138 -3.678 1.00 34.44 H new HETATM 0 HA DBB A 4 -6.311 -0.695 -3.502 1.00 34.52 H new HETATM 0 H1 DBB A 4 -4.401 -1.393 -4.995 1.00 64.24 H new ATOM 40 N GLY A 5 -8.124 -1.161 -6.215 1.00 65.14 N ATOM 41 CA GLY A 5 -9.347 -0.680 -6.829 1.00 52.52 C ATOM 42 C GLY A 5 -9.658 -1.386 -8.134 1.00 13.12 C ATOM 43 O GLY A 5 -10.822 -1.627 -8.455 1.00 32.45 O ATOM 0 H GLY A 5 -7.557 -1.767 -6.808 1.00 65.14 H new ATOM 0 HA2 GLY A 5 -10.177 -0.821 -6.137 1.00 52.52 H new ATOM 0 HA3 GLY A 5 -9.262 0.391 -7.011 1.00 52.52 H new ATOM 47 N ASP A 6 -8.616 -1.717 -8.889 1.00 15.53 N ATOM 48 CA ASP A 6 -8.784 -2.399 -10.167 1.00 11.14 C ATOM 49 C ASP A 6 -7.459 -2.981 -10.649 1.00 74.34 C ATOM 50 O ASP A 6 -6.874 -2.500 -11.619 1.00 15.23 O ATOM 51 CB ASP A 6 -9.344 -1.435 -11.214 1.00 62.21 C ATOM 52 CG ASP A 6 -8.697 -0.066 -11.145 1.00 51.30 C ATOM 53 OD1 ASP A 6 -7.653 0.132 -11.802 1.00 33.20 O ATOM 54 OD2 ASP A 6 -9.235 0.809 -10.435 1.00 32.13 O ATOM 0 H ASP A 6 -7.646 -1.524 -8.638 1.00 15.53 H new ATOM 0 HA ASP A 6 -9.490 -3.217 -10.025 1.00 11.14 H new ATOM 0 HB2 ASP A 6 -9.193 -1.855 -12.208 1.00 62.21 H new ATOM 0 HB3 ASP A 6 -10.420 -1.333 -11.071 1.00 62.21 H new ATOM 59 N GLY A 7 -6.991 -4.021 -9.965 1.00 51.21 N ATOM 60 CA GLY A 7 -5.738 -4.651 -10.338 1.00 52.13 C ATOM 61 C GLY A 7 -4.847 -4.922 -9.143 1.00 30.54 C ATOM 62 O GLY A 7 -3.628 -4.765 -9.219 1.00 11.03 O ATOM 0 H GLY A 7 -7.457 -4.438 -9.159 1.00 51.21 H new ATOM 0 HA2 GLY A 7 -5.946 -5.589 -10.853 1.00 52.13 H new ATOM 0 HA3 GLY A 7 -5.209 -4.011 -11.044 1.00 52.13 H new ATOM 66 N CYS A 8 -5.455 -5.330 -8.034 1.00 33.22 N ATOM 67 CA CYS A 8 -4.710 -5.622 -6.815 1.00 70.34 C ATOM 68 C CYS A 8 -5.002 -7.038 -6.326 1.00 4.15 C ATOM 69 O CYS A 8 -6.083 -7.576 -6.559 1.00 72.14 O ATOM 70 CB CYS A 8 -5.061 -4.610 -5.723 1.00 31.41 C ATOM 71 SG CYS A 8 -6.829 -4.177 -5.651 1.00 32.41 S ATOM 0 H CYS A 8 -6.463 -5.466 -7.954 1.00 33.22 H new ATOM 0 HA CYS A 8 -3.646 -5.547 -7.041 1.00 70.34 H new ATOM 0 HB2 CYS A 8 -4.757 -5.014 -4.757 1.00 31.41 H new ATOM 0 HB3 CYS A 8 -4.482 -3.701 -5.885 1.00 31.41 H new ATOM 0 HG CYS A 8 -7.443 -4.993 -4.847 1.00 32.41 H new ATOM 76 N ALA A 9 -4.029 -7.634 -5.645 1.00 23.54 N ATOM 77 CA ALA A 9 -4.181 -8.986 -5.120 1.00 12.33 C ATOM 78 C ALA A 9 -4.628 -8.961 -3.662 1.00 75.31 C ATOM 79 O ALA A 9 -4.864 -7.896 -3.092 1.00 15.12 O ATOM 80 CB ALA A 9 -2.877 -9.757 -5.261 1.00 33.02 C ATOM 0 H ALA A 9 -3.127 -7.202 -5.444 1.00 23.54 H new ATOM 0 HA ALA A 9 -4.953 -9.490 -5.701 1.00 12.33 H new ATOM 0 HB1 ALA A 9 -3.005 -10.764 -4.865 1.00 33.02 H new ATOM 0 HB2 ALA A 9 -2.600 -9.813 -6.314 1.00 33.02 H new ATOM 0 HB3 ALA A 9 -2.090 -9.246 -4.705 1.00 33.02 H new ATOM 86 N LYS A 10 -4.744 -10.142 -3.064 1.00 10.14 N ATOM 87 CA LYS A 10 -5.163 -10.257 -1.672 1.00 24.03 C ATOM 88 C LYS A 10 -4.064 -10.891 -0.824 1.00 35.20 C ATOM 89 O LYS A 10 -3.213 -11.627 -1.323 1.00 45.24 O ATOM 90 CB LYS A 10 -6.444 -11.088 -1.570 1.00 1.40 C ATOM 91 CG LYS A 10 -6.425 -12.342 -2.426 1.00 53.14 C ATOM 92 CD LYS A 10 -7.366 -12.221 -3.614 1.00 1.54 C ATOM 93 CE LYS A 10 -8.805 -12.511 -3.216 1.00 71.24 C ATOM 94 NZ LYS A 10 -9.760 -12.183 -4.311 1.00 42.40 N ATOM 0 H LYS A 10 -4.554 -11.033 -3.522 1.00 10.14 H new ATOM 0 HA LYS A 10 -5.357 -9.254 -1.293 1.00 24.03 H new ATOM 0 HB2 LYS A 10 -6.602 -11.371 -0.529 1.00 1.40 H new ATOM 0 HB3 LYS A 10 -7.292 -10.470 -1.864 1.00 1.40 H new ATOM 0 HG2 LYS A 10 -5.411 -12.526 -2.781 1.00 53.14 H new ATOM 0 HG3 LYS A 10 -6.711 -13.202 -1.820 1.00 53.14 H new ATOM 0 HD2 LYS A 10 -7.298 -11.217 -4.032 1.00 1.54 H new ATOM 0 HD3 LYS A 10 -7.057 -12.914 -4.397 1.00 1.54 H new ATOM 0 HE2 LYS A 10 -8.904 -13.564 -2.951 1.00 71.24 H new ATOM 0 HE3 LYS A 10 -9.059 -11.934 -2.327 1.00 71.24 H new ATOM 0 HZ1 LYS A 10 -10.730 -12.395 -4.001 1.00 42.40 H new ATOM 0 HZ2 LYS A 10 -9.684 -11.173 -4.547 1.00 42.40 H new ATOM 0 HZ3 LYS A 10 -9.533 -12.752 -5.151 1.00 42.40 H new HETATM 108 N DBB A 11 -4.085 -10.607 0.464 1.00 41.12 N HETATM 109 CA DBB A 11 -3.068 -11.171 1.336 1.00 4.04 C HETATM 110 C DBB A 11 -1.729 -10.412 1.294 1.00 32.13 C HETATM 111 O DBB A 11 -1.729 -9.243 0.907 1.00 33.12 O HETATM 112 CB DBB A 11 -3.639 -11.238 2.767 1.00 0.22 C HETATM 113 CG DBB A 11 -2.690 -12.022 3.659 1.00 14.32 C HETATM 0 HG3 DBB A 11 -2.575 -13.033 3.268 1.00 14.32 H new HETATM 0 HG2 DBB A 11 -1.719 -11.528 3.680 1.00 14.32 H new HETATM 0 HG1 DBB A 11 -3.095 -12.068 4.670 1.00 14.32 H new HETATM 0 HB3 DBB A 11 -3.777 -10.231 3.162 1.00 0.22 H new HETATM 0 HB2 DBB A 11 -4.620 -11.713 2.756 1.00 0.22 H new HETATM 0 HA DBB A 11 -2.829 -12.172 0.977 1.00 4.04 H new ATOM 120 N CYS A 12 -0.635 -11.031 1.723 1.00 24.51 N ATOM 121 CA CYS A 12 0.658 -10.359 1.765 1.00 23.01 C ATOM 122 C CYS A 12 1.207 -10.146 0.357 1.00 31.41 C ATOM 123 O CYS A 12 1.954 -10.976 -0.161 1.00 14.10 O ATOM 124 CB CYS A 12 1.653 -11.173 2.594 1.00 23.24 C ATOM 125 SG CYS A 12 3.168 -10.264 3.041 1.00 34.55 S ATOM 0 H CYS A 12 -0.618 -11.998 2.047 1.00 24.51 H new ATOM 0 HA CYS A 12 0.517 -9.384 2.232 1.00 23.01 H new ATOM 0 HB2 CYS A 12 1.160 -11.508 3.507 1.00 23.24 H new ATOM 0 HB3 CYS A 12 1.930 -12.067 2.035 1.00 23.24 H new ATOM 0 HG CYS A 12 3.945 -11.035 3.742 1.00 34.55 H new ATOM 130 N ALA A 13 0.831 -9.029 -0.256 1.00 13.32 N ATOM 131 CA ALA A 13 1.286 -8.705 -1.602 1.00 63.41 C ATOM 132 C ALA A 13 0.738 -7.358 -2.059 1.00 14.15 C ATOM 133 O ALA A 13 1.420 -6.634 -2.782 1.00 43.41 O ATOM 134 CB ALA A 13 0.877 -9.801 -2.575 1.00 70.12 C ATOM 0 H ALA A 13 0.212 -8.333 0.159 1.00 13.32 H new ATOM 0 HA ALA A 13 2.374 -8.637 -1.584 1.00 63.41 H new ATOM 0 HB1 ALA A 13 1.223 -9.546 -3.577 1.00 70.12 H new ATOM 0 HB2 ALA A 13 1.323 -10.746 -2.267 1.00 70.12 H new ATOM 0 HB3 ALA A 13 -0.209 -9.897 -2.580 1.00 70.12 H new ATOM 140 N ALA A 14 -0.473 -7.047 -1.634 1.00 63.33 N ATOM 141 CA ALA A 14 -1.140 -5.803 -1.972 1.00 44.12 C ATOM 142 C ALA A 14 -2.170 -5.476 -0.801 1.00 71.34 C ATOM 143 O ALA A 14 -1.983 -4.524 -0.044 1.00 34.33 O ATOM 144 CB ALA A 14 -1.880 -5.858 -3.257 1.00 13.11 C ATOM 0 H ALA A 14 -1.028 -7.659 -1.036 1.00 63.33 H new ATOM 0 HA ALA A 14 -0.375 -5.035 -2.086 1.00 44.12 H new ATOM 0 HB1 ALA A 14 -2.353 -4.894 -3.446 1.00 13.11 H new ATOM 0 HB2 ALA A 14 -1.187 -6.087 -4.067 1.00 13.11 H new ATOM 0 HB3 ALA A 14 -2.644 -6.633 -3.204 1.00 13.11 H new ATOM 149 N SER A 15 -3.231 -6.272 -0.715 1.00 71.44 N ATOM 150 CA SER A 15 -4.262 -6.066 0.295 1.00 41.30 C ATOM 151 C SER A 15 -3.658 -6.068 1.696 1.00 43.11 C ATOM 152 O SER A 15 -3.669 -5.052 2.391 1.00 3.42 O ATOM 153 CB SER A 15 -5.335 -7.151 0.188 1.00 11.15 C ATOM 154 OG SER A 15 -6.389 -6.918 1.107 1.00 51.35 O ATOM 0 H SER A 15 -3.399 -7.066 -1.333 1.00 71.44 H new ATOM 0 HA SER A 15 -4.721 -5.093 0.117 1.00 41.30 H new ATOM 0 HB2 SER A 15 -5.732 -7.176 -0.827 1.00 11.15 H new ATOM 0 HB3 SER A 15 -4.890 -8.127 0.380 1.00 11.15 H new ATOM 0 HG SER A 15 -7.063 -7.624 1.018 1.00 51.35 H new ATOM 160 N CYS A 16 -3.131 -7.217 2.104 1.00 24.32 N ATOM 161 CA CYS A 16 -2.522 -7.355 3.422 1.00 44.44 C ATOM 162 C CYS A 16 -1.023 -7.071 3.361 1.00 55.24 C ATOM 163 O CYS A 16 -0.385 -7.272 2.328 1.00 23.03 O ATOM 164 CB CYS A 16 -2.763 -8.761 3.974 1.00 13.32 C ATOM 165 SG CYS A 16 -4.427 -9.418 3.632 1.00 72.34 S ATOM 0 H CYS A 16 -3.113 -8.067 1.541 1.00 24.32 H new ATOM 0 HA CYS A 16 -2.986 -6.626 4.087 1.00 44.44 H new ATOM 0 HB2 CYS A 16 -2.022 -9.438 3.549 1.00 13.32 H new ATOM 0 HB3 CYS A 16 -2.603 -8.749 5.052 1.00 13.32 H new ATOM 0 HG CYS A 16 -4.674 -10.413 4.432 1.00 72.34 H new ATOM 170 N ALA A 17 -0.470 -6.602 4.474 1.00 22.23 N ATOM 171 CA ALA A 17 0.953 -6.293 4.549 1.00 54.13 C ATOM 172 C ALA A 17 1.752 -7.499 5.031 1.00 41.41 C ATOM 173 O ALA A 17 2.982 -7.468 5.001 1.00 12.22 O ATOM 174 CB ALA A 17 1.186 -5.101 5.465 1.00 24.33 C ATOM 0 H ALA A 17 -0.986 -6.427 5.337 1.00 22.23 H new ATOM 0 HA ALA A 17 1.298 -6.039 3.547 1.00 54.13 H new ATOM 0 HB1 ALA A 17 2.253 -4.881 5.512 1.00 24.33 H new ATOM 0 HB2 ALA A 17 0.653 -4.233 5.076 1.00 24.33 H new ATOM 0 HB3 ALA A 17 0.819 -5.333 6.465 1.00 24.33 H new ATOM 180 N ALA A 18 1.050 -8.529 5.463 1.00 12.21 N ATOM 181 CA ALA A 18 1.654 -9.755 5.952 1.00 71.01 C ATOM 182 C ALA A 18 2.238 -9.458 7.404 1.00 0.54 C ATOM 183 O ALA A 18 1.772 -10.014 8.398 1.00 33.14 O ATOM 184 CB ALA A 18 2.753 -10.258 5.091 1.00 74.14 C ATOM 0 H ALA A 18 0.030 -8.539 5.485 1.00 12.21 H new ATOM 0 HA ALA A 18 0.884 -10.526 5.958 1.00 71.01 H new ATOM 0 HB1 ALA A 18 3.158 -11.176 5.517 1.00 74.14 H new ATOM 0 HB2 ALA A 18 2.369 -10.460 4.091 1.00 74.14 H new ATOM 0 HB3 ALA A 18 3.541 -9.508 5.032 1.00 74.14 H new ATOM 189 N SER A 19 3.254 -8.602 7.464 1.00 71.33 N ATOM 190 CA SER A 19 3.896 -8.264 8.729 1.00 73.33 C ATOM 191 C SER A 19 4.305 -6.795 8.754 1.00 2.24 C ATOM 192 O SER A 19 5.208 -6.379 8.030 1.00 73.24 O ATOM 193 CB SER A 19 5.121 -9.151 8.956 1.00 64.10 C ATOM 194 OG SER A 19 5.715 -8.887 10.215 1.00 22.43 O ATOM 0 H SER A 19 3.650 -8.130 6.651 1.00 71.33 H new ATOM 0 HA SER A 19 3.178 -8.437 9.531 1.00 73.33 H new ATOM 0 HB2 SER A 19 4.830 -10.200 8.900 1.00 64.10 H new ATOM 0 HB3 SER A 19 5.850 -8.980 8.164 1.00 64.10 H new ATOM 0 HG SER A 19 6.495 -9.468 10.337 1.00 22.43 H new TER 200 SER A 19