USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 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 -82:sc= -19.2! USER MOD Set 1.2: A 8 CYS SG : rot -62:sc= -17.5! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 31:sc= -20.1! USER MOD Single : A 15 SER OG : rot 64:sc= 1.03 USER MOD Single : A 16 CYS SG : rot -147:sc= -17.7! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 71.14 C ATOM 3 C ALA A 1 1.324 -0.698 -2.359 1.00 13.23 C ATOM 4 O ALA A 1 1.853 -1.582 -3.033 1.00 32.22 O ATOM 5 CB ALA A 1 3.443 -0.671 -1.030 1.00 14.11 C ATOM 0 H1 ALA A 1 1.875 0.480 0.744 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.429 0.501 -0.147 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.137 -0.980 0.290 1.00 0.00 H new ATOM 0 HA ALA A 1 2.256 1.035 -1.538 1.00 71.14 H new ATOM 0 HB1 ALA A 1 4.003 -0.664 -1.965 1.00 14.11 H new ATOM 0 HB2 ALA A 1 4.003 -0.129 -0.268 1.00 14.11 H new ATOM 0 HB3 ALA A 1 3.292 -1.700 -0.705 1.00 14.11 H new ATOM 11 N CYS A 2 0.072 -0.295 -2.550 1.00 1.44 N ATOM 12 CA CYS A 2 -0.771 -0.881 -3.584 1.00 52.44 C ATOM 13 C CYS A 2 -1.884 0.082 -3.989 1.00 34.34 C ATOM 14 O CYS A 2 -2.634 0.571 -3.144 1.00 65.12 O ATOM 15 CB CYS A 2 -1.374 -2.199 -3.094 1.00 53.45 C ATOM 16 SG CYS A 2 -1.849 -3.341 -4.431 1.00 75.23 S ATOM 0 H CYS A 2 -0.381 0.436 -2.001 1.00 1.44 H new ATOM 0 HA CYS A 2 -0.149 -1.077 -4.457 1.00 52.44 H new ATOM 0 HB2 CYS A 2 -0.654 -2.696 -2.444 1.00 53.45 H new ATOM 0 HB3 CYS A 2 -2.253 -1.981 -2.487 1.00 53.45 H new ATOM 0 HG CYS A 2 -3.013 -3.001 -4.899 1.00 75.23 H new ATOM 21 N GLY A 3 -1.986 0.348 -5.287 1.00 52.53 N ATOM 22 CA GLY A 3 -3.010 1.251 -5.781 1.00 70.42 C ATOM 23 C GLY A 3 -4.411 0.759 -5.478 1.00 74.23 C ATOM 24 O GLY A 3 -5.380 1.518 -5.526 1.00 5.42 O ATOM 0 H GLY A 3 -1.378 -0.045 -6.006 1.00 52.53 H new ATOM 0 HA2 GLY A 3 -2.869 2.235 -5.334 1.00 70.42 H new ATOM 0 HA3 GLY A 3 -2.895 1.371 -6.858 1.00 70.42 H new HETATM 28 N DBB A 4 -4.530 -0.517 -5.166 1.00 64.22 N HETATM 29 CA DBB A 4 -5.845 -1.062 -4.870 1.00 51.43 C HETATM 30 C DBB A 4 -6.881 -0.810 -5.981 1.00 3.02 C HETATM 31 O DBB A 4 -8.015 -0.462 -5.657 1.00 33.24 O HETATM 32 CB DBB A 4 -5.690 -2.566 -4.567 1.00 53.30 C HETATM 33 CG DBB A 4 -7.005 -3.118 -4.040 1.00 42.22 C HETATM 0 HG3 DBB A 4 -7.281 -2.591 -3.126 1.00 42.22 H new HETATM 0 HG2 DBB A 4 -7.785 -2.978 -4.789 1.00 42.22 H new HETATM 0 HG1 DBB A 4 -6.894 -4.181 -3.826 1.00 42.22 H new HETATM 0 HB3 DBB A 4 -5.395 -3.101 -5.470 1.00 53.30 H new HETATM 0 HB2 DBB A 4 -4.899 -2.720 -3.833 1.00 53.30 H new HETATM 0 HA DBB A 4 -6.242 -0.540 -3.999 1.00 51.43 H new ATOM 40 N GLY A 5 -6.495 -0.931 -7.248 1.00 14.52 N ATOM 41 CA GLY A 5 -7.417 -0.651 -8.333 1.00 51.32 C ATOM 42 C GLY A 5 -8.180 -1.883 -8.778 1.00 14.42 C ATOM 43 O GLY A 5 -8.440 -2.782 -7.978 1.00 72.25 O ATOM 0 H GLY A 5 -5.561 -1.218 -7.542 1.00 14.52 H new ATOM 0 HA2 GLY A 5 -8.124 0.116 -8.016 1.00 51.32 H new ATOM 0 HA3 GLY A 5 -6.864 -0.244 -9.180 1.00 51.32 H new ATOM 47 N ASP A 6 -8.542 -1.923 -10.055 1.00 61.44 N ATOM 48 CA ASP A 6 -9.281 -3.054 -10.605 1.00 61.02 C ATOM 49 C ASP A 6 -8.359 -4.248 -10.831 1.00 45.10 C ATOM 50 O ASP A 6 -7.286 -4.114 -11.419 1.00 72.41 O ATOM 51 CB ASP A 6 -9.955 -2.659 -11.920 1.00 35.12 C ATOM 52 CG ASP A 6 -11.154 -3.530 -12.240 1.00 32.30 C ATOM 53 OD1 ASP A 6 -12.253 -2.975 -12.449 1.00 51.41 O ATOM 54 OD2 ASP A 6 -10.993 -4.768 -12.282 1.00 52.34 O ATOM 0 H ASP A 6 -8.336 -1.186 -10.729 1.00 61.44 H new ATOM 0 HA ASP A 6 -10.047 -3.341 -9.884 1.00 61.02 H new ATOM 0 HB2 ASP A 6 -10.271 -1.617 -11.865 1.00 35.12 H new ATOM 0 HB3 ASP A 6 -9.231 -2.730 -12.732 1.00 35.12 H new ATOM 59 N GLY A 7 -8.784 -5.416 -10.358 1.00 44.31 N ATOM 60 CA GLY A 7 -7.984 -6.616 -10.517 1.00 65.02 C ATOM 61 C GLY A 7 -6.791 -6.646 -9.582 1.00 42.12 C ATOM 62 O GLY A 7 -5.893 -7.474 -9.736 1.00 23.23 O ATOM 0 H GLY A 7 -9.668 -5.552 -9.868 1.00 44.31 H new ATOM 0 HA2 GLY A 7 -8.607 -7.491 -10.334 1.00 65.02 H new ATOM 0 HA3 GLY A 7 -7.636 -6.683 -11.548 1.00 65.02 H new ATOM 66 N CYS A 8 -6.780 -5.739 -8.611 1.00 24.11 N ATOM 67 CA CYS A 8 -5.687 -5.663 -7.648 1.00 55.42 C ATOM 68 C CYS A 8 -5.455 -7.015 -6.980 1.00 51.15 C ATOM 69 O CYS A 8 -6.242 -7.946 -7.150 1.00 11.30 O ATOM 70 CB CYS A 8 -5.989 -4.602 -6.587 1.00 23.50 C ATOM 71 SG CYS A 8 -4.524 -3.679 -6.022 1.00 2.31 S ATOM 0 H CYS A 8 -7.515 -5.046 -8.470 1.00 24.11 H new ATOM 0 HA CYS A 8 -4.781 -5.384 -8.185 1.00 55.42 H new ATOM 0 HB2 CYS A 8 -6.716 -3.897 -6.990 1.00 23.50 H new ATOM 0 HB3 CYS A 8 -6.455 -5.085 -5.728 1.00 23.50 H new ATOM 0 HG CYS A 8 -3.686 -4.498 -5.459 1.00 2.31 H new ATOM 76 N ALA A 9 -4.369 -7.115 -6.221 1.00 12.42 N ATOM 77 CA ALA A 9 -4.034 -8.351 -5.526 1.00 32.33 C ATOM 78 C ALA A 9 -4.486 -8.303 -4.070 1.00 41.51 C ATOM 79 O ALA A 9 -4.408 -7.260 -3.419 1.00 72.24 O ATOM 80 CB ALA A 9 -2.538 -8.614 -5.607 1.00 43.24 C ATOM 0 H ALA A 9 -3.706 -6.354 -6.072 1.00 12.42 H new ATOM 0 HA ALA A 9 -4.563 -9.168 -6.017 1.00 32.33 H new ATOM 0 HB1 ALA A 9 -2.303 -9.541 -5.083 1.00 43.24 H new ATOM 0 HB2 ALA A 9 -2.240 -8.702 -6.652 1.00 43.24 H new ATOM 0 HB3 ALA A 9 -1.998 -7.788 -5.144 1.00 43.24 H new ATOM 86 N LYS A 10 -4.959 -9.436 -3.564 1.00 72.31 N ATOM 87 CA LYS A 10 -5.423 -9.524 -2.185 1.00 35.23 C ATOM 88 C LYS A 10 -4.428 -10.294 -1.323 1.00 63.45 C ATOM 89 O LYS A 10 -3.679 -11.142 -1.811 1.00 35.54 O ATOM 90 CB LYS A 10 -6.794 -10.203 -2.129 1.00 12.55 C ATOM 91 CG LYS A 10 -6.781 -11.642 -2.614 1.00 1.31 C ATOM 92 CD LYS A 10 -7.851 -12.472 -1.925 1.00 64.40 C ATOM 93 CE LYS A 10 -7.376 -12.981 -0.572 1.00 52.03 C ATOM 94 NZ LYS A 10 -8.099 -14.216 -0.160 1.00 24.03 N ATOM 0 H LYS A 10 -5.031 -10.307 -4.089 1.00 72.31 H new ATOM 0 HA LYS A 10 -5.509 -8.511 -1.792 1.00 35.23 H new ATOM 0 HB2 LYS A 10 -7.161 -10.178 -1.103 1.00 12.55 H new ATOM 0 HB3 LYS A 10 -7.498 -9.631 -2.733 1.00 12.55 H new ATOM 0 HG2 LYS A 10 -6.939 -11.665 -3.692 1.00 1.31 H new ATOM 0 HG3 LYS A 10 -5.801 -12.081 -2.426 1.00 1.31 H new ATOM 0 HD2 LYS A 10 -8.751 -11.871 -1.793 1.00 64.40 H new ATOM 0 HD3 LYS A 10 -8.122 -13.317 -2.558 1.00 64.40 H new ATOM 0 HE2 LYS A 10 -6.306 -13.184 -0.615 1.00 52.03 H new ATOM 0 HE3 LYS A 10 -7.523 -12.206 0.180 1.00 52.03 H new ATOM 0 HZ1 LYS A 10 -7.747 -14.531 0.766 1.00 24.03 H new ATOM 0 HZ2 LYS A 10 -9.118 -14.016 -0.094 1.00 24.03 H new ATOM 0 HZ3 LYS A 10 -7.938 -14.964 -0.864 1.00 24.03 H new HETATM 108 N DBB A 11 -4.419 -10.000 -0.038 1.00 1.41 N HETATM 109 CA DBB A 11 -3.494 -10.689 0.847 1.00 21.30 C HETATM 110 C DBB A 11 -2.050 -10.165 0.760 1.00 44.44 C HETATM 111 O DBB A 11 -1.867 -9.009 0.374 1.00 32.33 O HETATM 112 CB DBB A 11 -4.044 -10.604 2.285 1.00 10.01 C HETATM 113 CG DBB A 11 -3.223 -11.498 3.199 1.00 24.14 C HETATM 0 HG3 DBB A 11 -3.283 -12.529 2.849 1.00 24.14 H new HETATM 0 HG2 DBB A 11 -2.183 -11.171 3.190 1.00 24.14 H new HETATM 0 HG1 DBB A 11 -3.613 -11.436 4.215 1.00 24.14 H new HETATM 0 HB3 DBB A 11 -4.007 -9.574 2.639 1.00 10.01 H new HETATM 0 HB2 DBB A 11 -5.090 -10.910 2.304 1.00 10.01 H new HETATM 0 HA DBB A 11 -3.429 -11.729 0.527 1.00 21.30 H new ATOM 120 N CYS A 12 -1.060 -10.961 1.149 1.00 31.23 N ATOM 121 CA CYS A 12 0.328 -10.515 1.147 1.00 13.35 C ATOM 122 C CYS A 12 0.817 -10.265 -0.276 1.00 53.43 C ATOM 123 O CYS A 12 1.352 -11.162 -0.926 1.00 74.14 O ATOM 124 CB CYS A 12 1.220 -11.553 1.830 1.00 4.10 C ATOM 125 SG CYS A 12 2.855 -10.919 2.323 1.00 3.33 S ATOM 0 H CYS A 12 -1.194 -11.920 1.470 1.00 31.23 H new ATOM 0 HA CYS A 12 0.383 -9.578 1.701 1.00 13.35 H new ATOM 0 HB2 CYS A 12 0.707 -11.932 2.714 1.00 4.10 H new ATOM 0 HB3 CYS A 12 1.358 -12.398 1.155 1.00 4.10 H new ATOM 0 HG CYS A 12 2.761 -9.655 2.613 1.00 3.33 H new ATOM 130 N ALA A 13 0.629 -9.038 -0.754 1.00 22.55 N ATOM 131 CA ALA A 13 1.053 -8.669 -2.098 1.00 71.24 C ATOM 132 C ALA A 13 0.759 -7.200 -2.382 1.00 44.05 C ATOM 133 O ALA A 13 1.531 -6.548 -3.085 1.00 12.42 O ATOM 134 CB ALA A 13 0.369 -9.555 -3.129 1.00 53.12 C ATOM 0 H ALA A 13 0.186 -8.284 -0.230 1.00 22.55 H new ATOM 0 HA ALA A 13 2.131 -8.817 -2.166 1.00 71.24 H new ATOM 0 HB1 ALA A 13 0.695 -9.268 -4.129 1.00 53.12 H new ATOM 0 HB2 ALA A 13 0.633 -10.597 -2.946 1.00 53.12 H new ATOM 0 HB3 ALA A 13 -0.712 -9.436 -3.052 1.00 53.12 H new ATOM 140 N ALA A 14 -0.339 -6.709 -1.839 1.00 64.23 N ATOM 141 CA ALA A 14 -0.762 -5.331 -2.006 1.00 44.43 C ATOM 142 C ALA A 14 -1.836 -5.016 -0.872 1.00 23.42 C ATOM 143 O ALA A 14 -1.584 -4.219 0.032 1.00 74.03 O ATOM 144 CB ALA A 14 -1.373 -5.055 -3.330 1.00 43.02 C ATOM 0 H ALA A 14 -0.971 -7.264 -1.262 1.00 64.23 H new ATOM 0 HA ALA A 14 0.124 -4.700 -1.933 1.00 44.43 H new ATOM 0 HB1 ALA A 14 -1.665 -4.006 -3.384 1.00 43.02 H new ATOM 0 HB2 ALA A 14 -0.650 -5.271 -4.117 1.00 43.02 H new ATOM 0 HB3 ALA A 14 -2.253 -5.684 -3.463 1.00 43.02 H new ATOM 149 N SER A 15 -3.002 -5.645 -0.979 1.00 10.22 N ATOM 150 CA SER A 15 -4.079 -5.426 -0.021 1.00 12.43 C ATOM 151 C SER A 15 -3.580 -5.610 1.409 1.00 12.23 C ATOM 152 O SER A 15 -3.911 -4.827 2.301 1.00 75.53 O ATOM 153 CB SER A 15 -5.238 -6.385 -0.296 1.00 33.40 C ATOM 154 OG SER A 15 -5.824 -6.128 -1.560 1.00 71.24 O ATOM 0 H SER A 15 -3.225 -6.310 -1.719 1.00 10.22 H new ATOM 0 HA SER A 15 -4.431 -4.401 -0.136 1.00 12.43 H new ATOM 0 HB2 SER A 15 -4.879 -7.414 -0.261 1.00 33.40 H new ATOM 0 HB3 SER A 15 -5.991 -6.283 0.485 1.00 33.40 H new ATOM 0 HG SER A 15 -5.169 -6.308 -2.267 1.00 71.24 H new ATOM 160 N CYS A 16 -2.781 -6.650 1.621 1.00 60.11 N ATOM 161 CA CYS A 16 -2.235 -6.940 2.941 1.00 12.33 C ATOM 162 C CYS A 16 -0.710 -6.916 2.917 1.00 64.25 C ATOM 163 O CYS A 16 -0.093 -7.069 1.862 1.00 14.14 O ATOM 164 CB CYS A 16 -2.727 -8.303 3.432 1.00 53.22 C ATOM 165 SG CYS A 16 -4.481 -8.635 3.068 1.00 31.11 S ATOM 0 H CYS A 16 -2.497 -7.307 0.894 1.00 60.11 H new ATOM 0 HA CYS A 16 -2.582 -6.167 3.627 1.00 12.33 H new ATOM 0 HB2 CYS A 16 -2.118 -9.083 2.975 1.00 53.22 H new ATOM 0 HB3 CYS A 16 -2.572 -8.367 4.509 1.00 53.22 H new ATOM 0 HG CYS A 16 -4.991 -9.362 4.017 1.00 31.11 H new ATOM 170 N ALA A 17 -0.107 -6.724 4.086 1.00 53.05 N ATOM 171 CA ALA A 17 1.345 -6.683 4.199 1.00 43.33 C ATOM 172 C ALA A 17 1.906 -8.051 4.573 1.00 52.33 C ATOM 173 O ALA A 17 3.123 -8.232 4.575 1.00 32.42 O ATOM 174 CB ALA A 17 1.765 -5.640 5.224 1.00 44.21 C ATOM 0 H ALA A 17 -0.602 -6.594 4.968 1.00 53.05 H new ATOM 0 HA ALA A 17 1.753 -6.406 3.227 1.00 43.33 H new ATOM 0 HB1 ALA A 17 2.852 -5.620 5.298 1.00 44.21 H new ATOM 0 HB2 ALA A 17 1.404 -4.659 4.914 1.00 44.21 H new ATOM 0 HB3 ALA A 17 1.340 -5.892 6.195 1.00 44.21 H new ATOM 180 N ALA A 18 1.020 -8.980 4.880 1.00 42.53 N ATOM 181 CA ALA A 18 1.385 -10.334 5.253 1.00 34.25 C ATOM 182 C ALA A 18 1.951 -10.286 6.742 1.00 23.31 C ATOM 183 O ALA A 18 1.347 -10.832 7.665 1.00 11.23 O ATOM 184 CB ALA A 18 2.415 -10.935 4.371 1.00 70.13 C ATOM 0 H ALA A 18 0.014 -8.813 4.877 1.00 42.53 H new ATOM 0 HA ALA A 18 0.495 -10.956 5.161 1.00 34.25 H new ATOM 0 HB1 ALA A 18 2.638 -11.947 4.709 1.00 70.13 H new ATOM 0 HB2 ALA A 18 2.043 -10.969 3.347 1.00 70.13 H new ATOM 0 HB3 ALA A 18 3.322 -10.332 4.407 1.00 70.13 H new ATOM 189 N SER A 19 3.106 -9.649 6.909 1.00 32.04 N ATOM 190 CA SER A 19 3.745 -9.555 8.217 1.00 73.52 C ATOM 191 C SER A 19 2.875 -8.767 9.191 1.00 2.42 C ATOM 192 O SER A 19 2.507 -7.624 8.924 1.00 12.04 O ATOM 193 CB SER A 19 5.118 -8.894 8.091 1.00 43.35 C ATOM 194 OG SER A 19 5.868 -9.044 9.283 1.00 24.13 O ATOM 0 H SER A 19 3.618 -9.191 6.155 1.00 32.04 H new ATOM 0 HA SER A 19 3.871 -10.565 8.606 1.00 73.52 H new ATOM 0 HB2 SER A 19 5.663 -9.336 7.257 1.00 43.35 H new ATOM 0 HB3 SER A 19 4.996 -7.835 7.866 1.00 43.35 H new ATOM 0 HG SER A 19 6.742 -8.614 9.176 1.00 24.13 H new TER 200 SER A 19