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 -98:sc= -19.2! USER MOD Set 1.2: A 8 CYS SG : rot 100:sc= -16.9! USER MOD Single : A 1 ALA N :NH3+ -170:sc= -0.0565 (180deg=-0.288) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 115:sc= -22.1! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -143:sc= -18.1! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.071 0.929 -0.346 1.00 62.51 N ATOM 2 CA ALA A 1 1.053 0.913 -1.274 1.00 22.31 C ATOM 3 C ALA A 1 0.692 0.180 -2.562 1.00 11.24 C ATOM 4 O ALA A 1 1.270 0.438 -3.618 1.00 25.53 O ATOM 5 CB ALA A 1 2.267 0.269 -0.621 1.00 64.30 C ATOM 0 H1 ALA A 1 0.140 1.572 0.443 1.00 62.51 H new ATOM 0 H2 ALA A 1 -0.925 1.256 -0.841 1.00 62.51 H new ATOM 0 H3 ALA A 1 -0.231 -0.030 0.023 1.00 62.51 H new ATOM 0 HA ALA A 1 1.295 1.944 -1.530 1.00 22.31 H new ATOM 0 HB1 ALA A 1 3.099 0.264 -1.325 1.00 64.30 H new ATOM 0 HB2 ALA A 1 2.547 0.836 0.267 1.00 64.30 H new ATOM 0 HB3 ALA A 1 2.026 -0.755 -0.336 1.00 64.30 H new ATOM 11 N CYS A 2 -0.268 -0.734 -2.467 1.00 63.24 N ATOM 12 CA CYS A 2 -0.706 -1.506 -3.624 1.00 41.53 C ATOM 13 C CYS A 2 -1.689 -0.703 -4.472 1.00 65.24 C ATOM 14 O CYS A 2 -1.806 -0.920 -5.678 1.00 4.03 O ATOM 15 CB CYS A 2 -1.355 -2.815 -3.174 1.00 34.52 C ATOM 16 SG CYS A 2 -1.644 -4.005 -4.523 1.00 55.42 S ATOM 0 H CYS A 2 -0.758 -0.958 -1.601 1.00 63.24 H new ATOM 0 HA CYS A 2 0.170 -1.733 -4.231 1.00 41.53 H new ATOM 0 HB2 CYS A 2 -0.720 -3.283 -2.421 1.00 34.52 H new ATOM 0 HB3 CYS A 2 -2.307 -2.589 -2.693 1.00 34.52 H new ATOM 0 HG CYS A 2 -2.877 -3.916 -4.924 1.00 55.42 H new ATOM 21 N GLY A 3 -2.393 0.226 -3.833 1.00 31.42 N ATOM 22 CA GLY A 3 -3.356 1.046 -4.543 1.00 51.43 C ATOM 23 C GLY A 3 -4.756 0.466 -4.501 1.00 63.33 C ATOM 24 O GLY A 3 -5.749 1.185 -4.608 1.00 74.04 O ATOM 0 H GLY A 3 -2.313 0.425 -2.836 1.00 31.42 H new ATOM 0 HA2 GLY A 3 -3.367 2.046 -4.109 1.00 51.43 H new ATOM 0 HA3 GLY A 3 -3.042 1.153 -5.581 1.00 51.43 H new HETATM 28 N DBB A 4 -4.843 -0.841 -4.347 1.00 31.23 N HETATM 29 CA DBB A 4 -6.154 -1.470 -4.305 1.00 2.32 C HETATM 30 C DBB A 4 -7.043 -1.122 -5.512 1.00 13.13 C HETATM 31 O DBB A 4 -8.226 -0.850 -5.309 1.00 41.24 O HETATM 32 CB DBB A 4 -5.957 -2.993 -4.163 1.00 42.42 C HETATM 33 CG DBB A 4 -7.297 -3.658 -3.895 1.00 1.40 C HETATM 0 HG3 DBB A 4 -7.722 -3.261 -2.973 1.00 1.40 H new HETATM 0 HG2 DBB A 4 -7.975 -3.457 -4.724 1.00 1.40 H new HETATM 0 HG1 DBB A 4 -7.156 -4.734 -3.795 1.00 1.40 H new HETATM 0 HB3 DBB A 4 -5.514 -3.399 -5.072 1.00 42.42 H new HETATM 0 HB2 DBB A 4 -5.265 -3.206 -3.348 1.00 42.42 H new HETATM 0 HA DBB A 4 -6.693 -1.077 -3.443 1.00 2.32 H new ATOM 40 N GLY A 5 -6.488 -1.081 -6.719 1.00 71.43 N ATOM 41 CA GLY A 5 -7.270 -0.705 -7.883 1.00 24.12 C ATOM 42 C GLY A 5 -7.758 -1.907 -8.667 1.00 21.14 C ATOM 43 O GLY A 5 -8.162 -2.914 -8.085 1.00 15.34 O ATOM 0 H GLY A 5 -5.511 -1.301 -6.912 1.00 71.43 H new ATOM 0 HA2 GLY A 5 -8.126 -0.111 -7.565 1.00 24.12 H new ATOM 0 HA3 GLY A 5 -6.666 -0.072 -8.533 1.00 24.12 H new ATOM 47 N ASP A 6 -7.722 -1.802 -9.990 1.00 60.34 N ATOM 48 CA ASP A 6 -8.165 -2.889 -10.856 1.00 20.32 C ATOM 49 C ASP A 6 -7.097 -3.974 -10.957 1.00 4.54 C ATOM 50 O ASP A 6 -5.908 -3.679 -11.070 1.00 5.15 O ATOM 51 CB ASP A 6 -8.501 -2.356 -12.249 1.00 40.22 C ATOM 52 CG ASP A 6 -9.471 -3.252 -12.994 1.00 15.53 C ATOM 53 OD1 ASP A 6 -9.410 -3.286 -14.241 1.00 31.53 O ATOM 54 OD2 ASP A 6 -10.292 -3.918 -12.329 1.00 62.32 O ATOM 0 H ASP A 6 -7.391 -0.975 -10.487 1.00 60.34 H new ATOM 0 HA ASP A 6 -9.062 -3.327 -10.417 1.00 20.32 H new ATOM 0 HB2 ASP A 6 -8.929 -1.358 -12.159 1.00 40.22 H new ATOM 0 HB3 ASP A 6 -7.583 -2.258 -12.828 1.00 40.22 H new ATOM 59 N GLY A 7 -7.530 -5.230 -10.914 1.00 25.02 N ATOM 60 CA GLY A 7 -6.598 -6.339 -11.000 1.00 64.13 C ATOM 61 C GLY A 7 -5.731 -6.466 -9.763 1.00 34.42 C ATOM 62 O GLY A 7 -4.749 -7.209 -9.757 1.00 33.10 O ATOM 0 H GLY A 7 -8.509 -5.499 -10.821 1.00 25.02 H new ATOM 0 HA2 GLY A 7 -7.153 -7.265 -11.147 1.00 64.13 H new ATOM 0 HA3 GLY A 7 -5.961 -6.207 -11.874 1.00 64.13 H new ATOM 66 N CYS A 8 -6.094 -5.739 -8.712 1.00 2.14 N ATOM 67 CA CYS A 8 -5.342 -5.771 -7.463 1.00 30.31 C ATOM 68 C CYS A 8 -5.452 -7.140 -6.797 1.00 41.01 C ATOM 69 O CYS A 8 -6.339 -7.929 -7.120 1.00 71.32 O ATOM 70 CB CYS A 8 -5.848 -4.686 -6.510 1.00 73.52 C ATOM 71 SG CYS A 8 -4.535 -3.872 -5.545 1.00 71.32 S ATOM 0 H CYS A 8 -6.905 -5.120 -8.700 1.00 2.14 H new ATOM 0 HA CYS A 8 -4.294 -5.582 -7.694 1.00 30.31 H new ATOM 0 HB2 CYS A 8 -6.381 -3.931 -7.087 1.00 73.52 H new ATOM 0 HB3 CYS A 8 -6.568 -5.129 -5.822 1.00 73.52 H new ATOM 0 HG CYS A 8 -4.238 -2.731 -6.092 1.00 71.32 H new ATOM 76 N ALA A 9 -4.544 -7.413 -5.866 1.00 30.41 N ATOM 77 CA ALA A 9 -4.540 -8.685 -5.153 1.00 0.20 C ATOM 78 C ALA A 9 -5.046 -8.515 -3.725 1.00 10.24 C ATOM 79 O ALA A 9 -5.343 -7.403 -3.288 1.00 53.41 O ATOM 80 CB ALA A 9 -3.142 -9.285 -5.152 1.00 3.33 C ATOM 0 H ALA A 9 -3.802 -6.771 -5.588 1.00 30.41 H new ATOM 0 HA ALA A 9 -5.215 -9.366 -5.671 1.00 0.20 H new ATOM 0 HB1 ALA A 9 -3.154 -10.234 -4.616 1.00 3.33 H new ATOM 0 HB2 ALA A 9 -2.817 -9.452 -6.179 1.00 3.33 H new ATOM 0 HB3 ALA A 9 -2.452 -8.599 -4.660 1.00 3.33 H new ATOM 86 N LYS A 10 -5.143 -9.624 -3.000 1.00 64.51 N ATOM 87 CA LYS A 10 -5.612 -9.599 -1.620 1.00 73.30 C ATOM 88 C LYS A 10 -4.656 -10.358 -0.706 1.00 4.03 C ATOM 89 O LYS A 10 -3.944 -11.267 -1.134 1.00 42.23 O ATOM 90 CB LYS A 10 -7.014 -10.206 -1.526 1.00 21.35 C ATOM 91 CG LYS A 10 -7.043 -11.708 -1.749 1.00 64.35 C ATOM 92 CD LYS A 10 -8.460 -12.213 -1.965 1.00 24.14 C ATOM 93 CE LYS A 10 -8.505 -13.732 -2.037 1.00 53.34 C ATOM 94 NZ LYS A 10 -9.903 -14.243 -2.082 1.00 32.04 N ATOM 0 H LYS A 10 -4.903 -10.553 -3.346 1.00 64.51 H new ATOM 0 HA LYS A 10 -5.649 -8.560 -1.294 1.00 73.30 H new ATOM 0 HB2 LYS A 10 -7.431 -9.985 -0.544 1.00 21.35 H new ATOM 0 HB3 LYS A 10 -7.659 -9.725 -2.262 1.00 21.35 H new ATOM 0 HG2 LYS A 10 -6.430 -11.960 -2.614 1.00 64.35 H new ATOM 0 HG3 LYS A 10 -6.603 -12.213 -0.889 1.00 64.35 H new ATOM 0 HD2 LYS A 10 -9.099 -11.867 -1.152 1.00 24.14 H new ATOM 0 HD3 LYS A 10 -8.861 -11.792 -2.887 1.00 24.14 H new ATOM 0 HE2 LYS A 10 -7.966 -14.070 -2.922 1.00 53.34 H new ATOM 0 HE3 LYS A 10 -7.992 -14.152 -1.172 1.00 53.34 H new ATOM 0 HZ1 LYS A 10 -9.892 -15.282 -2.131 1.00 32.04 H new ATOM 0 HZ2 LYS A 10 -10.410 -13.942 -1.225 1.00 32.04 H new ATOM 0 HZ3 LYS A 10 -10.385 -13.862 -2.921 1.00 32.04 H new HETATM 108 N DBB A 11 -4.639 -9.985 0.559 1.00 14.22 N HETATM 109 CA DBB A 11 -3.750 -10.659 1.492 1.00 41.54 C HETATM 110 C DBB A 11 -2.263 -10.326 1.275 1.00 1.43 C HETATM 111 O DBB A 11 -1.972 -9.249 0.753 1.00 75.12 O HETATM 112 CB DBB A 11 -4.206 -10.322 2.926 1.00 44.52 C HETATM 113 CG DBB A 11 -3.440 -11.180 3.919 1.00 34.43 C HETATM 0 HG3 DBB A 11 -3.634 -12.233 3.715 1.00 34.43 H new HETATM 0 HG2 DBB A 11 -2.372 -10.983 3.823 1.00 34.43 H new HETATM 0 HG1 DBB A 11 -3.763 -10.941 4.932 1.00 34.43 H new HETATM 0 HB3 DBB A 11 -4.035 -9.266 3.134 1.00 44.52 H new HETATM 0 HB2 DBB A 11 -5.277 -10.497 3.029 1.00 44.52 H new HETATM 0 HA DBB A 11 -3.821 -11.732 1.316 1.00 41.54 H new ATOM 120 N CYS A 12 -1.350 -11.190 1.705 1.00 62.22 N ATOM 121 CA CYS A 12 0.077 -10.918 1.585 1.00 25.41 C ATOM 122 C CYS A 12 0.498 -10.855 0.120 1.00 50.24 C ATOM 123 O CYS A 12 0.931 -11.852 -0.456 1.00 65.23 O ATOM 124 CB CYS A 12 0.886 -11.995 2.313 1.00 53.43 C ATOM 125 SG CYS A 12 2.684 -11.702 2.312 1.00 73.25 S ATOM 0 H CYS A 12 -1.573 -12.085 2.140 1.00 62.22 H new ATOM 0 HA CYS A 12 0.276 -9.950 2.044 1.00 25.41 H new ATOM 0 HB2 CYS A 12 0.540 -12.059 3.345 1.00 53.43 H new ATOM 0 HB3 CYS A 12 0.686 -12.961 1.849 1.00 53.43 H new ATOM 0 HG CYS A 12 3.091 -11.495 3.529 1.00 73.25 H new ATOM 130 N ALA A 13 0.367 -9.675 -0.477 1.00 53.42 N ATOM 131 CA ALA A 13 0.735 -9.480 -1.874 1.00 11.40 C ATOM 132 C ALA A 13 0.620 -8.012 -2.272 1.00 75.25 C ATOM 133 O ALA A 13 1.431 -7.527 -3.060 1.00 61.51 O ATOM 134 CB ALA A 13 -0.136 -10.343 -2.775 1.00 22.23 C ATOM 0 H ALA A 13 0.009 -8.839 -0.015 1.00 53.42 H new ATOM 0 HA ALA A 13 1.775 -9.782 -1.996 1.00 11.40 H new ATOM 0 HB1 ALA A 13 0.150 -10.187 -3.815 1.00 22.23 H new ATOM 0 HB2 ALA A 13 -0.001 -11.393 -2.515 1.00 22.23 H new ATOM 0 HB3 ALA A 13 -1.182 -10.068 -2.641 1.00 22.23 H new ATOM 140 N ALA A 14 -0.376 -7.337 -1.729 1.00 63.13 N ATOM 141 CA ALA A 14 -0.625 -5.932 -1.998 1.00 61.41 C ATOM 142 C ALA A 14 -1.653 -5.408 -0.900 1.00 13.33 C ATOM 143 O ALA A 14 -1.291 -4.631 -0.016 1.00 53.54 O ATOM 144 CB ALA A 14 -1.196 -5.679 -3.344 1.00 64.43 C ATOM 0 H ALA A 14 -1.044 -7.754 -1.080 1.00 63.13 H new ATOM 0 HA ALA A 14 0.332 -5.411 -1.962 1.00 61.41 H new ATOM 0 HB1 ALA A 14 -1.356 -4.609 -3.476 1.00 64.43 H new ATOM 0 HB2 ALA A 14 -0.505 -6.039 -4.106 1.00 64.43 H new ATOM 0 HB3 ALA A 14 -2.147 -6.203 -3.440 1.00 64.43 H new ATOM 149 N SER A 15 -2.905 -5.841 -1.014 1.00 24.31 N ATOM 150 CA SER A 15 -3.948 -5.416 -0.089 1.00 15.02 C ATOM 151 C SER A 15 -3.446 -5.452 1.351 1.00 22.12 C ATOM 152 O SER A 15 -3.716 -4.545 2.139 1.00 51.34 O ATOM 153 CB SER A 15 -5.182 -6.309 -0.233 1.00 31.31 C ATOM 154 OG SER A 15 -6.252 -5.834 0.565 1.00 52.51 O ATOM 0 H SER A 15 -3.221 -6.486 -1.738 1.00 24.31 H new ATOM 0 HA SER A 15 -4.220 -4.390 -0.335 1.00 15.02 H new ATOM 0 HB2 SER A 15 -5.491 -6.342 -1.278 1.00 31.31 H new ATOM 0 HB3 SER A 15 -4.932 -7.329 0.058 1.00 31.31 H new ATOM 0 HG SER A 15 -7.029 -6.421 0.454 1.00 52.51 H new ATOM 160 N CYS A 16 -2.712 -6.507 1.689 1.00 74.51 N ATOM 161 CA CYS A 16 -2.171 -6.665 3.033 1.00 12.44 C ATOM 162 C CYS A 16 -0.646 -6.620 3.014 1.00 21.14 C ATOM 163 O CYS A 16 -0.007 -7.254 2.175 1.00 3.33 O ATOM 164 CB CYS A 16 -2.646 -7.984 3.646 1.00 12.40 C ATOM 165 SG CYS A 16 -4.442 -8.260 3.514 1.00 21.54 S ATOM 0 H CYS A 16 -2.478 -7.266 1.049 1.00 74.51 H new ATOM 0 HA CYS A 16 -2.534 -5.838 3.643 1.00 12.44 H new ATOM 0 HB2 CYS A 16 -2.126 -8.808 3.157 1.00 12.40 H new ATOM 0 HB3 CYS A 16 -2.362 -8.007 4.698 1.00 12.40 H new ATOM 0 HG CYS A 16 -4.871 -8.848 4.591 1.00 21.54 H new ATOM 170 N ALA A 17 -0.070 -5.867 3.946 1.00 41.03 N ATOM 171 CA ALA A 17 1.379 -5.741 4.038 1.00 64.33 C ATOM 172 C ALA A 17 2.049 -7.111 4.063 1.00 33.23 C ATOM 173 O ALA A 17 3.201 -7.236 3.651 1.00 41.14 O ATOM 174 CB ALA A 17 1.762 -4.942 5.274 1.00 3.52 C ATOM 0 H ALA A 17 -0.585 -5.335 4.648 1.00 41.03 H new ATOM 0 HA ALA A 17 1.729 -5.210 3.153 1.00 64.33 H new ATOM 0 HB1 ALA A 17 2.847 -4.856 5.330 1.00 3.52 H new ATOM 0 HB2 ALA A 17 1.322 -3.947 5.215 1.00 3.52 H new ATOM 0 HB3 ALA A 17 1.392 -5.450 6.165 1.00 3.52 H new ATOM 180 N ALA A 18 1.325 -8.105 4.543 1.00 53.15 N ATOM 181 CA ALA A 18 1.809 -9.471 4.633 1.00 15.32 C ATOM 182 C ALA A 18 2.806 -9.546 5.874 1.00 71.22 C ATOM 183 O ALA A 18 2.575 -10.293 6.824 1.00 21.25 O ATOM 184 CB ALA A 18 2.526 -9.927 3.417 1.00 41.51 C ATOM 0 H ALA A 18 0.372 -7.985 4.886 1.00 53.15 H new ATOM 0 HA ALA A 18 0.944 -10.125 4.748 1.00 15.32 H new ATOM 0 HB1 ALA A 18 2.859 -10.956 3.555 1.00 41.51 H new ATOM 0 HB2 ALA A 18 1.856 -9.875 2.559 1.00 41.51 H new ATOM 0 HB3 ALA A 18 3.390 -9.286 3.242 1.00 41.51 H new ATOM 189 N SER A 19 3.889 -8.780 5.802 1.00 5.31 N ATOM 190 CA SER A 19 4.894 -8.775 6.859 1.00 30.41 C ATOM 191 C SER A 19 4.861 -7.462 7.635 1.00 73.12 C ATOM 192 O SER A 19 5.824 -7.104 8.310 1.00 45.13 O ATOM 193 CB SER A 19 6.288 -8.997 6.268 1.00 13.52 C ATOM 194 OG SER A 19 6.466 -10.346 5.873 1.00 0.25 O ATOM 0 H SER A 19 4.094 -8.154 5.023 1.00 5.31 H new ATOM 0 HA SER A 19 4.665 -9.589 7.547 1.00 30.41 H new ATOM 0 HB2 SER A 19 6.431 -8.342 5.409 1.00 13.52 H new ATOM 0 HB3 SER A 19 7.045 -8.727 7.004 1.00 13.52 H new ATOM 0 HG SER A 19 7.364 -10.461 5.497 1.00 0.25 H new TER 200 SER A 19