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+ 175:sc=-0.00228 (180deg=-0.0696) 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 7.481 5.135 2.296 1.00 1.00 N ATOM 2 CA LYS A 1 7.556 3.893 1.494 1.00 1.00 C ATOM 3 C LYS A 1 6.377 2.975 1.795 1.00 1.00 C ATOM 4 O LYS A 1 6.110 2.646 2.951 1.00 1.00 O ATOM 5 CB LYS A 1 8.876 3.164 1.758 1.00 1.00 C ATOM 6 CG LYS A 1 9.134 2.884 3.235 1.00 1.00 C ATOM 7 CD LYS A 1 10.353 1.997 3.447 1.00 1.00 C ATOM 8 CE LYS A 1 10.612 1.773 4.924 1.00 1.00 C ATOM 9 NZ LYS A 1 11.699 0.784 5.160 1.00 1.00 N ATOM 0 H1 LYS A 1 8.337 5.704 2.136 1.00 1.00 H new ATOM 0 H2 LYS A 1 6.644 5.682 2.011 1.00 1.00 H new ATOM 0 H3 LYS A 1 7.410 4.893 3.305 1.00 1.00 H new ATOM 0 HA LYS A 1 7.512 4.170 0.441 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.876 2.220 1.213 1.00 1.00 H new ATOM 0 HB3 LYS A 1 9.697 3.761 1.361 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.277 3.827 3.762 1.00 1.00 H new ATOM 0 HG3 LYS A 1 8.257 2.405 3.671 1.00 1.00 H new ATOM 0 HD2 LYS A 1 10.200 1.038 2.952 1.00 1.00 H new ATOM 0 HD3 LYS A 1 11.227 2.458 2.987 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.877 2.721 5.393 1.00 1.00 H new ATOM 0 HE3 LYS A 1 9.697 1.426 5.403 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 11.842 0.662 6.183 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 11.436 -0.129 4.736 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 12.580 1.126 4.726 1.00 1.00 H new ATOM 25 N ARG A 2 5.650 2.597 0.751 1.00 1.00 N ATOM 26 CA ARG A 2 4.506 1.705 0.890 1.00 1.00 C ATOM 27 C ARG A 2 4.917 0.250 0.692 1.00 1.00 C ATOM 28 O ARG A 2 5.684 -0.070 -0.216 1.00 1.00 O ATOM 29 CB ARG A 2 3.404 2.096 -0.090 1.00 1.00 C ATOM 30 CG ARG A 2 2.556 3.240 0.411 1.00 1.00 C ATOM 31 CD ARG A 2 1.395 3.520 -0.524 1.00 1.00 C ATOM 32 NE ARG A 2 0.318 4.240 0.156 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.897 4.431 -0.349 1.00 1.00 C ATOM 34 NH1 ARG A 2 -1.170 4.089 -1.599 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.838 4.998 0.395 1.00 1.00 N ATOM 0 H ARG A 2 5.834 2.896 -0.207 1.00 1.00 H new ATOM 0 HA ARG A 2 4.118 1.805 1.904 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.853 2.373 -1.044 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.767 1.232 -0.277 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.176 3.005 1.405 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.171 4.135 0.508 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.745 4.106 -1.374 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.011 2.580 -0.921 1.00 1.00 H new ATOM 0 HE ARG A 2 0.513 4.622 1.082 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -0.445 3.675 -2.184 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -2.106 4.240 -1.976 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -1.628 5.286 1.351 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -2.771 5.146 0.011 1.00 1.00 H new ATOM 49 N PRO A 3 4.417 -0.648 1.552 1.00 1.00 N ATOM 50 CA PRO A 3 4.724 -2.074 1.476 1.00 1.00 C ATOM 51 C PRO A 3 4.043 -2.735 0.278 1.00 1.00 C ATOM 52 O PRO A 3 2.836 -2.584 0.079 1.00 1.00 O ATOM 53 CB PRO A 3 4.172 -2.642 2.790 1.00 1.00 C ATOM 54 CG PRO A 3 3.822 -1.457 3.629 1.00 1.00 C ATOM 55 CD PRO A 3 3.518 -0.348 2.673 1.00 1.00 C ATOM 0 HA PRO A 3 5.791 -2.256 1.345 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.297 -3.266 2.609 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.913 -3.268 3.287 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.963 -1.670 4.265 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.648 -1.188 4.288 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.472 -0.350 2.367 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.722 0.631 3.107 1.00 1.00 H new ATOM 63 N PRO A 4 4.808 -3.480 -0.530 1.00 1.00 N ATOM 64 CA PRO A 4 4.287 -4.144 -1.731 1.00 1.00 C ATOM 65 C PRO A 4 3.189 -5.161 -1.421 1.00 1.00 C ATOM 66 O PRO A 4 3.406 -6.124 -0.681 1.00 1.00 O ATOM 67 CB PRO A 4 5.518 -4.851 -2.319 1.00 1.00 C ATOM 68 CG PRO A 4 6.695 -4.180 -1.695 1.00 1.00 C ATOM 69 CD PRO A 4 6.244 -3.736 -0.334 1.00 1.00 C ATOM 0 HA PRO A 4 3.822 -3.429 -2.409 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.506 -5.917 -2.090 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.543 -4.759 -3.405 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.541 -4.864 -1.622 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.023 -3.330 -2.294 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.418 -4.504 0.420 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.773 -2.841 -0.005 1.00 1.00 H new ATOM 77 N GLY A 5 2.002 -4.921 -1.963 1.00 1.00 N ATOM 78 CA GLY A 5 0.899 -5.842 -1.778 1.00 1.00 C ATOM 79 C GLY A 5 0.199 -5.696 -0.438 1.00 1.00 C ATOM 80 O GLY A 5 -0.616 -6.541 -0.066 1.00 1.00 O ATOM 0 H GLY A 5 1.784 -4.101 -2.530 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.172 -5.689 -2.576 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.269 -6.863 -1.875 1.00 1.00 H new ATOM 84 N PHE A 6 0.530 -4.653 0.298 1.00 1.00 N ATOM 85 CA PHE A 6 -0.078 -4.418 1.596 1.00 1.00 C ATOM 86 C PHE A 6 -0.888 -3.131 1.594 1.00 1.00 C ATOM 87 O PHE A 6 -0.453 -2.115 1.054 1.00 1.00 O ATOM 88 CB PHE A 6 0.987 -4.377 2.692 1.00 1.00 C ATOM 89 CG PHE A 6 1.640 -5.709 2.923 1.00 1.00 C ATOM 90 CD1 PHE A 6 2.988 -5.879 2.649 1.00 1.00 C ATOM 91 CD2 PHE A 6 0.920 -6.782 3.420 1.00 1.00 C ATOM 92 CE1 PHE A 6 3.603 -7.099 2.856 1.00 1.00 C ATOM 93 CE2 PHE A 6 1.529 -8.006 3.629 1.00 1.00 C ATOM 94 CZ PHE A 6 2.827 -8.185 3.356 1.00 1.00 C ATOM 0 H PHE A 6 1.218 -3.953 0.020 1.00 1.00 H new ATOM 0 HA PHE A 6 -0.756 -5.246 1.803 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.750 -3.646 2.423 1.00 1.00 H new ATOM 0 HB3 PHE A 6 0.532 -4.035 3.621 1.00 1.00 H new ATOM 0 HD1 PHE A 6 3.564 -5.048 2.269 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -0.129 -6.662 3.647 1.00 1.00 H new ATOM 0 HE1 PHE A 6 4.654 -7.227 2.643 1.00 1.00 H new ATOM 0 HE2 PHE A 6 0.949 -8.829 4.018 1.00 1.00 H new ATOM 0 HZ PHE A 6 3.285 -9.150 3.514 1.00 1.00 H new ATOM 104 N SER A 7 -2.072 -3.190 2.189 1.00 1.00 N ATOM 105 CA SER A 7 -2.960 -2.037 2.244 1.00 1.00 C ATOM 106 C SER A 7 -2.760 -1.251 3.541 1.00 1.00 C ATOM 107 O SER A 7 -2.522 -1.840 4.601 1.00 1.00 O ATOM 108 CB SER A 7 -4.422 -2.487 2.133 1.00 1.00 C ATOM 109 OG SER A 7 -4.643 -3.256 0.960 1.00 1.00 O ATOM 0 H SER A 7 -2.440 -4.027 2.641 1.00 1.00 H new ATOM 0 HA SER A 7 -2.718 -1.386 1.404 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.690 -3.075 3.011 1.00 1.00 H new ATOM 0 HB3 SER A 7 -5.073 -1.613 2.124 1.00 1.00 H new ATOM 0 HG SER A 7 -5.583 -3.529 0.920 1.00 1.00 H new ATOM 115 N PRO A 8 -2.785 0.093 3.458 1.00 1.00 N ATOM 116 CA PRO A 8 -2.665 0.960 4.611 1.00 1.00 C ATOM 117 C PRO A 8 -4.005 1.114 5.312 1.00 1.00 C ATOM 118 O PRO A 8 -4.993 1.545 4.719 1.00 1.00 O ATOM 119 CB PRO A 8 -2.203 2.305 4.012 1.00 1.00 C ATOM 120 CG PRO A 8 -2.167 2.100 2.530 1.00 1.00 C ATOM 121 CD PRO A 8 -2.999 0.882 2.255 1.00 1.00 C ATOM 0 HA PRO A 8 -1.976 0.572 5.361 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -2.889 3.108 4.279 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -1.221 2.586 4.392 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -2.565 2.970 2.007 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -1.144 1.959 2.181 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -4.051 1.130 2.111 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -2.670 0.357 1.358 1.00 1.00 H new ATOM 129 N PHE A 9 -4.025 0.738 6.562 1.00 1.00 N ATOM 130 CA PHE A 9 -5.225 0.821 7.382 1.00 1.00 C ATOM 131 C PHE A 9 -5.143 2.013 8.332 1.00 1.00 C ATOM 132 O PHE A 9 -4.012 2.433 8.660 1.00 1.00 O ATOM 133 CB PHE A 9 -5.432 -0.486 8.152 1.00 1.00 C ATOM 134 CG PHE A 9 -5.838 -1.614 7.254 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.046 -1.593 6.583 1.00 1.00 C ATOM 136 CD2 PHE A 9 -5.009 -2.712 7.100 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.418 -2.644 5.767 1.00 1.00 C ATOM 138 CE2 PHE A 9 -5.372 -3.762 6.290 1.00 1.00 C ATOM 139 CZ PHE A 9 -6.600 -3.674 5.555 1.00 1.00 C ATOM 140 OXT PHE A 9 -6.200 2.525 8.747 1.00 1.00 O ATOM 0 H PHE A 9 -3.212 0.363 7.051 1.00 1.00 H new ATOM 0 HA PHE A 9 -6.086 0.971 6.731 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -4.510 -0.750 8.670 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.196 -0.339 8.915 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.706 -0.746 6.698 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -4.065 -2.744 7.623 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.388 -2.630 5.293 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -4.744 -4.637 6.209 1.00 1.00 H new ATOM 0 HZ PHE A 9 -6.860 -4.436 4.835 1.00 1.00 H new TER 150 PHE A 9