USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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+ -169:sc= 0 (180deg=-0.145) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= -0.0357 (180deg=-0.264) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.616 4.457 1.606 1.00 1.00 N ATOM 2 CA LYS A 1 7.892 3.653 0.589 1.00 1.00 C ATOM 3 C LYS A 1 6.847 2.755 1.245 1.00 1.00 C ATOM 4 O LYS A 1 7.060 2.231 2.342 1.00 1.00 O ATOM 5 CB LYS A 1 8.871 2.795 -0.214 1.00 1.00 C ATOM 6 CG LYS A 1 9.882 3.604 -1.009 1.00 1.00 C ATOM 7 CD LYS A 1 10.818 2.698 -1.796 1.00 1.00 C ATOM 8 CE LYS A 1 11.793 3.493 -2.652 1.00 1.00 C ATOM 9 NZ LYS A 1 11.091 4.312 -3.670 1.00 1.00 N ATOM 0 H1 LYS A 1 9.184 5.188 1.131 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.930 4.911 2.242 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.242 3.836 2.158 1.00 1.00 H new ATOM 0 HA LYS A 1 7.387 4.346 -0.084 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.404 2.133 0.468 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.308 2.161 -0.898 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.359 4.273 -1.693 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.463 4.231 -0.332 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.375 2.064 -1.106 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.231 2.037 -2.434 1.00 1.00 H new ATOM 0 HE2 LYS A 1 12.392 4.142 -2.013 1.00 1.00 H new ATOM 0 HE3 LYS A 1 12.482 2.810 -3.148 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 11.773 4.634 -4.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 10.353 3.740 -4.127 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 10.655 5.137 -3.211 1.00 1.00 H new ATOM 25 N ARG A 2 5.708 2.615 0.580 1.00 1.00 N ATOM 26 CA ARG A 2 4.630 1.759 1.062 1.00 1.00 C ATOM 27 C ARG A 2 4.955 0.294 0.786 1.00 1.00 C ATOM 28 O ARG A 2 5.611 -0.024 -0.209 1.00 1.00 O ATOM 29 CB ARG A 2 3.304 2.123 0.379 1.00 1.00 C ATOM 30 CG ARG A 2 2.842 3.549 0.635 1.00 1.00 C ATOM 31 CD ARG A 2 1.474 3.811 0.019 1.00 1.00 C ATOM 32 NE ARG A 2 0.419 3.028 0.667 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.860 3.031 0.283 1.00 1.00 C ATOM 34 NH1 ARG A 2 -1.244 3.731 -0.781 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.752 2.309 0.961 1.00 1.00 N ATOM 0 H ARG A 2 5.505 3.087 -0.301 1.00 1.00 H new ATOM 0 HA ARG A 2 4.531 1.912 2.137 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.409 1.974 -0.696 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.531 1.435 0.722 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.800 3.732 1.709 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.569 4.248 0.221 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.238 4.872 0.099 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.503 3.570 -1.044 1.00 1.00 H new ATOM 0 HE ARG A 2 0.678 2.443 1.462 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -0.559 4.271 -1.310 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -2.223 3.728 -1.067 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -1.456 1.759 1.767 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -2.731 2.307 0.673 1.00 1.00 H new ATOM 49 N PRO A 3 4.524 -0.612 1.674 1.00 1.00 N ATOM 50 CA PRO A 3 4.743 -2.051 1.511 1.00 1.00 C ATOM 51 C PRO A 3 3.957 -2.624 0.329 1.00 1.00 C ATOM 52 O PRO A 3 2.749 -2.412 0.206 1.00 1.00 O ATOM 53 CB PRO A 3 4.242 -2.656 2.831 1.00 1.00 C ATOM 54 CG PRO A 3 4.092 -1.505 3.771 1.00 1.00 C ATOM 55 CD PRO A 3 3.797 -0.309 2.914 1.00 1.00 C ATOM 0 HA PRO A 3 5.788 -2.277 1.301 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.293 -3.173 2.690 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.949 -3.389 3.219 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.286 -1.684 4.482 1.00 1.00 H new ATOM 0 HG3 PRO A 3 5.002 -1.354 4.352 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.728 -0.191 2.738 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.148 0.615 3.374 1.00 1.00 H new ATOM 63 N PRO A 4 4.643 -3.367 -0.556 1.00 1.00 N ATOM 64 CA PRO A 4 4.029 -3.976 -1.743 1.00 1.00 C ATOM 65 C PRO A 4 3.165 -5.183 -1.398 1.00 1.00 C ATOM 66 O PRO A 4 3.359 -5.830 -0.364 1.00 1.00 O ATOM 67 CB PRO A 4 5.240 -4.395 -2.585 1.00 1.00 C ATOM 68 CG PRO A 4 6.323 -4.639 -1.593 1.00 1.00 C ATOM 69 CD PRO A 4 6.089 -3.655 -0.480 1.00 1.00 C ATOM 0 HA PRO A 4 3.354 -3.290 -2.255 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.027 -5.292 -3.167 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.520 -3.615 -3.293 1.00 1.00 H new ATOM 0 HG2 PRO A 4 6.290 -5.664 -1.222 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.305 -4.494 -2.043 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.362 -4.075 0.488 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.684 -2.751 -0.615 1.00 1.00 H new ATOM 77 N GLY A 5 2.191 -5.464 -2.252 1.00 1.00 N ATOM 78 CA GLY A 5 1.338 -6.613 -2.045 1.00 1.00 C ATOM 79 C GLY A 5 -0.049 -6.250 -1.576 1.00 1.00 C ATOM 80 O GLY A 5 -0.932 -7.107 -1.510 1.00 1.00 O ATOM 0 H GLY A 5 1.977 -4.915 -3.085 1.00 1.00 H new ATOM 0 HA2 GLY A 5 1.264 -7.174 -2.977 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.801 -7.273 -1.311 1.00 1.00 H new ATOM 84 N PHE A 6 -0.260 -4.987 -1.265 1.00 1.00 N ATOM 85 CA PHE A 6 -1.563 -4.526 -0.817 1.00 1.00 C ATOM 86 C PHE A 6 -2.400 -4.033 -1.990 1.00 1.00 C ATOM 87 O PHE A 6 -1.948 -3.202 -2.779 1.00 1.00 O ATOM 88 CB PHE A 6 -1.414 -3.411 0.220 1.00 1.00 C ATOM 89 CG PHE A 6 -0.905 -3.899 1.545 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.319 -3.474 2.039 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.656 -4.783 2.302 1.00 1.00 C ATOM 92 CE1 PHE A 6 0.784 -3.930 3.258 1.00 1.00 C ATOM 93 CE2 PHE A 6 -1.198 -5.242 3.519 1.00 1.00 C ATOM 94 CZ PHE A 6 0.022 -4.810 4.002 1.00 1.00 C ATOM 0 H PHE A 6 0.453 -4.259 -1.314 1.00 1.00 H new ATOM 0 HA PHE A 6 -2.074 -5.371 -0.356 1.00 1.00 H new ATOM 0 HB2 PHE A 6 -0.733 -2.653 -0.167 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -2.380 -2.927 0.365 1.00 1.00 H new ATOM 0 HD1 PHE A 6 0.915 -2.780 1.465 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.614 -5.118 1.934 1.00 1.00 H new ATOM 0 HE1 PHE A 6 1.743 -3.599 3.629 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.792 -5.938 4.093 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.379 -5.160 4.959 1.00 1.00 H new ATOM 104 N SER A 7 -3.605 -4.574 -2.117 1.00 1.00 N ATOM 105 CA SER A 7 -4.519 -4.180 -3.181 1.00 1.00 C ATOM 106 C SER A 7 -5.512 -3.144 -2.670 1.00 1.00 C ATOM 107 O SER A 7 -5.997 -3.251 -1.543 1.00 1.00 O ATOM 108 CB SER A 7 -5.262 -5.407 -3.694 1.00 1.00 C ATOM 109 OG SER A 7 -4.347 -6.431 -4.046 1.00 1.00 O ATOM 0 H SER A 7 -3.973 -5.291 -1.492 1.00 1.00 H new ATOM 0 HA SER A 7 -3.946 -3.738 -3.996 1.00 1.00 H new ATOM 0 HB2 SER A 7 -5.947 -5.771 -2.928 1.00 1.00 H new ATOM 0 HB3 SER A 7 -5.866 -5.138 -4.560 1.00 1.00 H new ATOM 0 HG SER A 7 -4.840 -7.213 -4.372 1.00 1.00 H new ATOM 115 N PRO A 8 -5.780 -2.093 -3.455 1.00 1.00 N ATOM 116 CA PRO A 8 -6.711 -1.055 -3.071 1.00 1.00 C ATOM 117 C PRO A 8 -8.144 -1.448 -3.375 1.00 1.00 C ATOM 118 O PRO A 8 -8.501 -1.680 -4.535 1.00 1.00 O ATOM 119 CB PRO A 8 -6.285 0.150 -3.925 1.00 1.00 C ATOM 120 CG PRO A 8 -5.202 -0.350 -4.836 1.00 1.00 C ATOM 121 CD PRO A 8 -5.266 -1.850 -4.794 1.00 1.00 C ATOM 0 HA PRO A 8 -6.686 -0.853 -2.000 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -7.127 0.540 -4.497 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -5.922 0.964 -3.298 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -5.350 0.016 -5.852 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -4.225 0.006 -4.509 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -5.925 -2.252 -5.563 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -4.287 -2.305 -4.944 1.00 1.00 H new ATOM 129 N PHE A 9 -8.945 -1.496 -2.328 1.00 1.00 N ATOM 130 CA PHE A 9 -10.374 -1.808 -2.417 1.00 1.00 C ATOM 131 C PHE A 9 -10.651 -2.973 -3.356 1.00 1.00 C ATOM 132 O PHE A 9 -10.217 -4.102 -3.043 1.00 1.00 O ATOM 133 CB PHE A 9 -11.144 -0.572 -2.865 1.00 1.00 C ATOM 134 CG PHE A 9 -11.068 0.527 -1.861 1.00 1.00 C ATOM 135 CD1 PHE A 9 -10.593 1.763 -2.241 1.00 1.00 C ATOM 136 CD2 PHE A 9 -11.451 0.327 -0.551 1.00 1.00 C ATOM 137 CE1 PHE A 9 -10.509 2.791 -1.338 1.00 1.00 C ATOM 138 CE2 PHE A 9 -11.372 1.353 0.365 1.00 1.00 C ATOM 139 CZ PHE A 9 -10.961 2.539 0.029 1.00 1.00 C ATOM 140 OXT PHE A 9 -11.327 -2.763 -4.389 1.00 1.00 O ATOM 0 H PHE A 9 -8.626 -1.318 -1.376 1.00 1.00 H new ATOM 0 HA PHE A 9 -10.710 -2.110 -1.425 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -10.745 -0.222 -3.817 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -12.188 -0.837 -3.035 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -10.283 1.924 -3.263 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -11.816 -0.641 -0.241 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -10.121 3.756 -1.627 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -11.659 1.167 1.389 1.00 1.00 H new ATOM 0 HZ PHE A 9 -10.953 3.336 0.758 1.00 1.00 H new TER 150 PHE A 9