USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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+ 143:sc= 0.00906 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc= -0.0721 (180deg=-0.334) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.918 4.893 1.968 1.00 1.00 N ATOM 2 CA LYS A 1 7.651 3.801 1.010 1.00 1.00 C ATOM 3 C LYS A 1 6.513 2.921 1.508 1.00 1.00 C ATOM 4 O LYS A 1 6.461 2.569 2.686 1.00 1.00 O ATOM 5 CB LYS A 1 8.910 2.951 0.811 1.00 1.00 C ATOM 6 CG LYS A 1 8.705 1.765 -0.114 1.00 1.00 C ATOM 7 CD LYS A 1 9.969 0.938 -0.258 1.00 1.00 C ATOM 8 CE LYS A 1 9.743 -0.253 -1.176 1.00 1.00 C ATOM 9 NZ LYS A 1 9.281 0.173 -2.522 1.00 1.00 N ATOM 0 H1 LYS A 1 8.941 5.074 2.012 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.427 5.755 1.657 1.00 1.00 H new ATOM 0 H3 LYS A 1 7.574 4.620 2.911 1.00 1.00 H new ATOM 0 HA LYS A 1 7.364 4.245 0.057 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.703 3.581 0.409 1.00 1.00 H new ATOM 0 HB3 LYS A 1 9.251 2.589 1.781 1.00 1.00 H new ATOM 0 HG2 LYS A 1 7.902 1.137 0.272 1.00 1.00 H new ATOM 0 HG3 LYS A 1 8.389 2.119 -1.095 1.00 1.00 H new ATOM 0 HD2 LYS A 1 10.771 1.560 -0.655 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.292 0.589 0.723 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.669 -0.820 -1.271 1.00 1.00 H new ATOM 0 HE3 LYS A 1 9.005 -0.920 -0.732 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 9.379 -0.619 -3.189 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 8.283 0.461 -2.471 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 9.857 0.975 -2.849 1.00 1.00 H new ATOM 25 N ARG A 2 5.587 2.597 0.620 1.00 1.00 N ATOM 26 CA ARG A 2 4.488 1.715 0.976 1.00 1.00 C ATOM 27 C ARG A 2 4.872 0.256 0.710 1.00 1.00 C ATOM 28 O ARG A 2 5.594 -0.041 -0.244 1.00 1.00 O ATOM 29 CB ARG A 2 3.213 2.098 0.216 1.00 1.00 C ATOM 30 CG ARG A 2 3.350 2.078 -1.296 1.00 1.00 C ATOM 31 CD ARG A 2 2.039 2.472 -1.963 1.00 1.00 C ATOM 32 NE ARG A 2 2.135 2.472 -3.420 1.00 1.00 N ATOM 33 CZ ARG A 2 1.125 2.776 -4.232 1.00 1.00 C ATOM 34 NH1 ARG A 2 -0.047 3.148 -3.732 1.00 1.00 N ATOM 35 NH2 ARG A 2 1.298 2.721 -5.544 1.00 1.00 N ATOM 0 H ARG A 2 5.574 2.928 -0.345 1.00 1.00 H new ATOM 0 HA ARG A 2 4.284 1.826 2.041 1.00 1.00 H new ATOM 0 HB2 ARG A 2 2.414 1.415 0.505 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.906 3.097 0.527 1.00 1.00 H new ATOM 0 HG2 ARG A 2 4.140 2.763 -1.603 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.646 1.082 -1.626 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.255 1.781 -1.653 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.744 3.464 -1.621 1.00 1.00 H new ATOM 0 HE ARG A 2 3.030 2.224 -3.841 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -0.176 3.202 -2.722 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -0.818 3.380 -4.358 1.00 1.00 H new ATOM 0 HH21 ARG A 2 2.202 2.447 -5.928 1.00 1.00 H new ATOM 0 HH22 ARG A 2 0.527 2.953 -6.170 1.00 1.00 H new ATOM 49 N PRO A 3 4.462 -0.659 1.601 1.00 1.00 N ATOM 50 CA PRO A 3 4.769 -2.087 1.473 1.00 1.00 C ATOM 51 C PRO A 3 4.097 -2.718 0.251 1.00 1.00 C ATOM 52 O PRO A 3 2.924 -2.472 -0.019 1.00 1.00 O ATOM 53 CB PRO A 3 4.214 -2.702 2.767 1.00 1.00 C ATOM 54 CG PRO A 3 3.991 -1.546 3.689 1.00 1.00 C ATOM 55 CD PRO A 3 3.678 -0.376 2.811 1.00 1.00 C ATOM 0 HA PRO A 3 5.837 -2.258 1.334 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.285 -3.241 2.580 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.916 -3.417 3.195 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.171 -1.748 4.378 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.876 -1.354 4.295 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.612 -0.306 2.595 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.972 0.567 3.273 1.00 1.00 H new ATOM 63 N PRO A 4 4.838 -3.547 -0.498 1.00 1.00 N ATOM 64 CA PRO A 4 4.318 -4.235 -1.689 1.00 1.00 C ATOM 65 C PRO A 4 3.101 -5.097 -1.373 1.00 1.00 C ATOM 66 O PRO A 4 3.138 -5.954 -0.483 1.00 1.00 O ATOM 67 CB PRO A 4 5.487 -5.111 -2.144 1.00 1.00 C ATOM 68 CG PRO A 4 6.693 -4.481 -1.539 1.00 1.00 C ATOM 69 CD PRO A 4 6.244 -3.888 -0.238 1.00 1.00 C ATOM 0 HA PRO A 4 3.981 -3.529 -2.448 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.366 -6.140 -1.805 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.559 -5.140 -3.231 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.480 -5.219 -1.380 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.103 -3.714 -2.196 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.342 -4.597 0.584 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.830 -3.008 0.028 1.00 1.00 H new ATOM 77 N GLY A 5 2.013 -4.835 -2.079 1.00 1.00 N ATOM 78 CA GLY A 5 0.785 -5.576 -1.862 1.00 1.00 C ATOM 79 C GLY A 5 -0.148 -4.867 -0.909 1.00 1.00 C ATOM 80 O GLY A 5 -1.326 -5.223 -0.782 1.00 1.00 O ATOM 0 H GLY A 5 1.957 -4.119 -2.803 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.281 -5.728 -2.816 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.023 -6.564 -1.467 1.00 1.00 H new ATOM 84 N PHE A 6 0.381 -3.853 -0.244 1.00 1.00 N ATOM 85 CA PHE A 6 -0.381 -3.065 0.703 1.00 1.00 C ATOM 86 C PHE A 6 -0.538 -1.644 0.194 1.00 1.00 C ATOM 87 O PHE A 6 0.437 -0.900 0.073 1.00 1.00 O ATOM 88 CB PHE A 6 0.289 -3.058 2.078 1.00 1.00 C ATOM 89 CG PHE A 6 0.363 -4.416 2.713 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.591 -4.999 2.977 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.789 -5.112 3.036 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.669 -6.252 3.556 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.719 -6.363 3.616 1.00 1.00 C ATOM 94 CZ PHE A 6 0.486 -6.926 3.904 1.00 1.00 C ATOM 0 H PHE A 6 1.351 -3.555 -0.347 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.366 -3.520 0.806 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.297 -2.655 1.980 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.260 -2.386 2.738 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.498 -4.469 2.728 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.754 -4.671 2.832 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.630 -6.709 3.739 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.628 -6.899 3.843 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.533 -7.886 4.397 1.00 1.00 H new ATOM 104 N SER A 7 -1.757 -1.289 -0.149 1.00 1.00 N ATOM 105 CA SER A 7 -2.050 0.043 -0.635 1.00 1.00 C ATOM 106 C SER A 7 -3.078 0.710 0.268 1.00 1.00 C ATOM 107 O SER A 7 -3.834 0.024 0.958 1.00 1.00 O ATOM 108 CB SER A 7 -2.571 -0.028 -2.069 1.00 1.00 C ATOM 109 OG SER A 7 -1.661 -0.730 -2.904 1.00 1.00 O ATOM 0 H SER A 7 -2.566 -1.908 -0.100 1.00 1.00 H new ATOM 0 HA SER A 7 -1.136 0.636 -0.624 1.00 1.00 H new ATOM 0 HB2 SER A 7 -3.541 -0.524 -2.084 1.00 1.00 H new ATOM 0 HB3 SER A 7 -2.723 0.980 -2.456 1.00 1.00 H new ATOM 0 HG SER A 7 -2.015 -0.765 -3.817 1.00 1.00 H new