USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 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 Single : A 1 LYS N :NH3+ -130:sc= 0.0463 (180deg=-0.289) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.633 4.117 1.850 1.00 1.00 N ATOM 2 CA LYS A 1 7.683 3.725 0.788 1.00 1.00 C ATOM 3 C LYS A 1 6.611 2.809 1.356 1.00 1.00 C ATOM 4 O LYS A 1 6.749 2.299 2.469 1.00 1.00 O ATOM 5 CB LYS A 1 8.420 3.004 -0.349 1.00 1.00 C ATOM 6 CG LYS A 1 9.448 3.864 -1.063 1.00 1.00 C ATOM 7 CD LYS A 1 10.267 3.046 -2.053 1.00 1.00 C ATOM 8 CE LYS A 1 11.315 3.892 -2.754 1.00 1.00 C ATOM 9 NZ LYS A 1 12.244 3.061 -3.561 1.00 1.00 N ATOM 0 H1 LYS A 1 8.755 5.150 1.843 1.00 1.00 H new ATOM 0 H2 LYS A 1 8.262 3.819 2.775 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.551 3.659 1.681 1.00 1.00 H new ATOM 0 HA LYS A 1 7.216 4.628 0.395 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.917 2.123 0.056 1.00 1.00 H new ATOM 0 HB3 LYS A 1 7.688 2.652 -1.076 1.00 1.00 H new ATOM 0 HG2 LYS A 1 8.944 4.675 -1.588 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.112 4.323 -0.331 1.00 1.00 H new ATOM 0 HD2 LYS A 1 10.755 2.224 -1.529 1.00 1.00 H new ATOM 0 HD3 LYS A 1 9.603 2.602 -2.795 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.823 4.619 -3.400 1.00 1.00 H new ATOM 0 HE3 LYS A 1 11.882 4.456 -2.013 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 12.945 3.674 -4.024 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 12.732 2.384 -2.941 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 11.706 2.542 -4.284 1.00 1.00 H new ATOM 25 N ARG A 2 5.536 2.622 0.606 1.00 1.00 N ATOM 26 CA ARG A 2 4.473 1.735 1.031 1.00 1.00 C ATOM 27 C ARG A 2 4.852 0.292 0.715 1.00 1.00 C ATOM 28 O ARG A 2 5.460 0.023 -0.321 1.00 1.00 O ATOM 29 CB ARG A 2 3.148 2.104 0.352 1.00 1.00 C ATOM 30 CG ARG A 2 2.554 3.405 0.854 1.00 1.00 C ATOM 31 CD ARG A 2 2.300 3.339 2.353 1.00 1.00 C ATOM 32 NE ARG A 2 1.728 4.582 2.875 1.00 1.00 N ATOM 33 CZ ARG A 2 1.932 5.045 4.110 1.00 1.00 C ATOM 34 NH1 ARG A 2 2.717 4.384 4.960 1.00 1.00 N ATOM 35 NH2 ARG A 2 1.343 6.168 4.496 1.00 1.00 N ATOM 0 H ARG A 2 5.380 3.072 -0.296 1.00 1.00 H new ATOM 0 HA ARG A 2 4.338 1.841 2.107 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.308 2.178 -0.724 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.430 1.300 0.513 1.00 1.00 H new ATOM 0 HG2 ARG A 2 3.231 4.229 0.631 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.620 3.610 0.331 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.624 2.512 2.569 1.00 1.00 H new ATOM 0 HD3 ARG A 2 3.237 3.128 2.869 1.00 1.00 H new ATOM 0 HE ARG A 2 1.134 5.131 2.253 1.00 1.00 H new ATOM 0 HH11 ARG A 2 3.168 3.517 4.669 1.00 1.00 H new ATOM 0 HH12 ARG A 2 2.867 4.745 5.902 1.00 1.00 H new ATOM 0 HH21 ARG A 2 0.737 6.674 3.850 1.00 1.00 H new ATOM 0 HH22 ARG A 2 1.496 6.526 5.439 1.00 1.00 H new ATOM 49 N PRO A 3 4.569 -0.639 1.638 1.00 1.00 N ATOM 50 CA PRO A 3 4.870 -2.065 1.455 1.00 1.00 C ATOM 51 C PRO A 3 4.163 -2.656 0.227 1.00 1.00 C ATOM 52 O PRO A 3 3.057 -2.239 -0.135 1.00 1.00 O ATOM 53 CB PRO A 3 4.359 -2.721 2.748 1.00 1.00 C ATOM 54 CG PRO A 3 3.425 -1.729 3.352 1.00 1.00 C ATOM 55 CD PRO A 3 3.926 -0.376 2.933 1.00 1.00 C ATOM 0 HA PRO A 3 5.932 -2.234 1.278 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.850 -3.662 2.537 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.182 -2.949 3.425 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.405 -1.892 3.004 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.409 -1.820 4.438 1.00 1.00 H new ATOM 0 HD2 PRO A 3 3.112 0.343 2.839 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.631 0.033 3.656 1.00 1.00 H new ATOM 63 N PRO A 4 4.815 -3.625 -0.439 1.00 1.00 N ATOM 64 CA PRO A 4 4.262 -4.295 -1.615 1.00 1.00 C ATOM 65 C PRO A 4 2.933 -4.968 -1.313 1.00 1.00 C ATOM 66 O PRO A 4 2.678 -5.397 -0.190 1.00 1.00 O ATOM 67 CB PRO A 4 5.325 -5.335 -1.989 1.00 1.00 C ATOM 68 CG PRO A 4 6.179 -5.480 -0.779 1.00 1.00 C ATOM 69 CD PRO A 4 6.135 -4.153 -0.078 1.00 1.00 C ATOM 0 HA PRO A 4 4.053 -3.591 -2.421 1.00 1.00 H new ATOM 0 HB2 PRO A 4 4.866 -6.285 -2.262 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.912 -5.006 -2.847 1.00 1.00 H new ATOM 0 HG2 PRO A 4 5.807 -6.275 -0.132 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.201 -5.743 -1.052 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.243 -4.264 1.001 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.937 -3.495 -0.412 1.00 1.00 H new ATOM 77 N GLY A 5 2.071 -5.012 -2.312 1.00 1.00 N ATOM 78 CA GLY A 5 0.769 -5.620 -2.151 1.00 1.00 C ATOM 79 C GLY A 5 -0.323 -4.589 -2.028 1.00 1.00 C ATOM 80 O GLY A 5 -1.496 -4.879 -2.263 1.00 1.00 O ATOM 0 H GLY A 5 2.251 -4.633 -3.242 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.563 -6.267 -3.004 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.772 -6.253 -1.264 1.00 1.00 H new ATOM 84 N PHE A 6 0.071 -3.381 -1.670 1.00 1.00 N ATOM 85 CA PHE A 6 -0.864 -2.286 -1.519 1.00 1.00 C ATOM 86 C PHE A 6 -0.761 -1.358 -2.717 1.00 1.00 C ATOM 87 O PHE A 6 0.277 -0.739 -2.950 1.00 1.00 O ATOM 88 CB PHE A 6 -0.598 -1.530 -0.221 1.00 1.00 C ATOM 89 CG PHE A 6 -0.811 -2.368 1.003 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.239 -2.643 1.859 1.00 1.00 C ATOM 91 CD2 PHE A 6 -2.063 -2.880 1.294 1.00 1.00 C ATOM 92 CE1 PHE A 6 0.046 -3.410 2.985 1.00 1.00 C ATOM 93 CE2 PHE A 6 -2.264 -3.652 2.422 1.00 1.00 C ATOM 94 CZ PHE A 6 -1.206 -3.917 3.268 1.00 1.00 C ATOM 0 H PHE A 6 1.042 -3.134 -1.477 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.877 -2.686 -1.471 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.427 -1.160 -0.227 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -1.251 -0.658 -0.175 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.222 -2.251 1.642 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.892 -2.674 0.633 1.00 1.00 H new ATOM 0 HE1 PHE A 6 0.874 -3.615 3.647 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -3.245 -4.047 2.641 1.00 1.00 H new ATOM 0 HZ PHE A 6 -1.358 -4.521 4.151 1.00 1.00 H new ATOM 104 N SER A 7 -1.808 -1.329 -3.523 1.00 1.00 N ATOM 105 CA SER A 7 -1.812 -0.520 -4.727 1.00 1.00 C ATOM 106 C SER A 7 -2.083 0.948 -4.420 1.00 1.00 C ATOM 107 O SER A 7 -3.076 1.286 -3.770 1.00 1.00 O ATOM 108 CB SER A 7 -2.861 -1.050 -5.698 1.00 1.00 C ATOM 109 OG SER A 7 -2.585 -2.396 -6.048 1.00 1.00 O ATOM 0 H SER A 7 -2.666 -1.857 -3.365 1.00 1.00 H new ATOM 0 HA SER A 7 -0.822 -0.586 -5.179 1.00 1.00 H new ATOM 0 HB2 SER A 7 -3.850 -0.982 -5.245 1.00 1.00 H new ATOM 0 HB3 SER A 7 -2.878 -0.432 -6.596 1.00 1.00 H new ATOM 0 HG SER A 7 -3.270 -2.719 -6.670 1.00 1.00 H new ATOM 115 N PRO A 8 -1.170 1.840 -4.832 1.00 1.00 N ATOM 116 CA PRO A 8 -1.336 3.264 -4.662 1.00 1.00 C ATOM 117 C PRO A 8 -2.218 3.815 -5.770 1.00 1.00 C ATOM 118 O PRO A 8 -1.928 3.629 -6.953 1.00 1.00 O ATOM 119 CB PRO A 8 0.095 3.822 -4.766 1.00 1.00 C ATOM 120 CG PRO A 8 0.976 2.649 -5.070 1.00 1.00 C ATOM 121 CD PRO A 8 0.068 1.554 -5.545 1.00 1.00 C ATOM 0 HA PRO A 8 -1.814 3.533 -3.720 1.00 1.00 H new ATOM 0 HB2 PRO A 8 0.164 4.575 -5.551 1.00 1.00 H new ATOM 0 HB3 PRO A 8 0.394 4.304 -3.835 1.00 1.00 H new ATOM 0 HG2 PRO A 8 1.712 2.903 -5.833 1.00 1.00 H new ATOM 0 HG3 PRO A 8 1.530 2.338 -4.184 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -0.070 1.582 -6.626 1.00 1.00 H new ATOM 0 HD3 PRO A 8 0.459 0.567 -5.299 1.00 1.00 H new ATOM 129 N PHE A 9 -3.309 4.434 -5.357 1.00 1.00 N ATOM 130 CA PHE A 9 -4.307 5.029 -6.251 1.00 1.00 C ATOM 131 C PHE A 9 -5.244 3.957 -6.789 1.00 1.00 C ATOM 132 O PHE A 9 -6.253 3.665 -6.117 1.00 1.00 O ATOM 133 CB PHE A 9 -3.663 5.793 -7.406 1.00 1.00 C ATOM 134 CG PHE A 9 -2.735 6.873 -6.947 1.00 1.00 C ATOM 135 CD1 PHE A 9 -1.530 7.062 -7.588 1.00 1.00 C ATOM 136 CD2 PHE A 9 -3.070 7.692 -5.887 1.00 1.00 C ATOM 137 CE1 PHE A 9 -0.665 8.052 -7.183 1.00 1.00 C ATOM 138 CE2 PHE A 9 -2.208 8.689 -5.471 1.00 1.00 C ATOM 139 CZ PHE A 9 -1.029 8.872 -6.075 1.00 1.00 C ATOM 140 OXT PHE A 9 -4.968 3.402 -7.872 1.00 1.00 O ATOM 0 H PHE A 9 -3.538 4.544 -4.369 1.00 1.00 H new ATOM 0 HA PHE A 9 -4.880 5.746 -5.663 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -3.114 5.093 -8.036 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -4.445 6.232 -8.025 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -1.261 6.425 -8.418 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -4.013 7.552 -5.379 1.00 1.00 H new ATOM 0 HE1 PHE A 9 0.273 8.205 -7.695 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -2.490 9.328 -4.648 1.00 1.00 H new ATOM 0 HZ PHE A 9 -0.354 9.639 -5.724 1.00 1.00 H new TER 150 PHE A 9