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+ -124:sc= 0.0997 (180deg=-0.138) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.0325 (180deg=-0.218) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.466 3.931 3.852 1.00 1.00 N ATOM 2 CA LYS A 1 7.164 3.750 2.418 1.00 1.00 C ATOM 3 C LYS A 1 5.972 2.823 2.251 1.00 1.00 C ATOM 4 O LYS A 1 5.427 2.331 3.238 1.00 1.00 O ATOM 5 CB LYS A 1 8.381 3.189 1.683 1.00 1.00 C ATOM 6 CG LYS A 1 9.571 4.135 1.674 1.00 1.00 C ATOM 7 CD LYS A 1 10.752 3.535 0.931 1.00 1.00 C ATOM 8 CE LYS A 1 11.937 4.488 0.885 1.00 1.00 C ATOM 9 NZ LYS A 1 11.613 5.759 0.182 1.00 1.00 N ATOM 0 H1 LYS A 1 7.453 4.945 4.084 1.00 1.00 H new ATOM 0 H2 LYS A 1 6.751 3.436 4.423 1.00 1.00 H new ATOM 0 H3 LYS A 1 8.407 3.540 4.061 1.00 1.00 H new ATOM 0 HA LYS A 1 6.919 4.720 1.986 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.677 2.250 2.150 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.101 2.960 0.655 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.285 5.077 1.205 1.00 1.00 H new ATOM 0 HG3 LYS A 1 9.863 4.364 2.699 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.052 2.606 1.416 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.451 3.281 -0.085 1.00 1.00 H new ATOM 0 HE2 LYS A 1 12.261 4.710 1.902 1.00 1.00 H new ATOM 0 HE3 LYS A 1 12.773 4.001 0.383 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 12.491 6.278 -0.019 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 11.124 5.547 -0.711 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 10.997 6.342 0.784 1.00 1.00 H new ATOM 25 N ARG A 2 5.562 2.591 1.015 1.00 1.00 N ATOM 26 CA ARG A 2 4.436 1.716 0.752 1.00 1.00 C ATOM 27 C ARG A 2 4.910 0.276 0.594 1.00 1.00 C ATOM 28 O ARG A 2 5.708 -0.025 -0.294 1.00 1.00 O ATOM 29 CB ARG A 2 3.696 2.157 -0.513 1.00 1.00 C ATOM 30 CG ARG A 2 2.496 1.285 -0.843 1.00 1.00 C ATOM 31 CD ARG A 2 1.915 1.641 -2.197 1.00 1.00 C ATOM 32 NE ARG A 2 0.743 0.829 -2.533 1.00 1.00 N ATOM 33 CZ ARG A 2 0.028 1.000 -3.646 1.00 1.00 C ATOM 34 NH1 ARG A 2 0.398 1.927 -4.520 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.039 0.239 -3.882 1.00 1.00 N ATOM 0 H ARG A 2 5.991 2.995 0.183 1.00 1.00 H new ATOM 0 HA ARG A 2 3.753 1.776 1.599 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.364 3.188 -0.391 1.00 1.00 H new ATOM 0 HB3 ARG A 2 4.389 2.143 -1.354 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.793 0.236 -0.836 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.733 1.406 -0.074 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.638 2.695 -2.204 1.00 1.00 H new ATOM 0 HD3 ARG A 2 2.678 1.507 -2.963 1.00 1.00 H new ATOM 0 HE ARG A 2 0.459 0.096 -1.883 1.00 1.00 H new ATOM 0 HH11 ARG A 2 1.222 2.500 -4.337 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -0.141 2.066 -5.374 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -1.313 -0.478 -3.210 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -1.583 0.373 -4.734 1.00 1.00 H new ATOM 49 N PRO A 3 4.472 -0.621 1.483 1.00 1.00 N ATOM 50 CA PRO A 3 4.819 -2.043 1.411 1.00 1.00 C ATOM 51 C PRO A 3 4.121 -2.727 0.236 1.00 1.00 C ATOM 52 O PRO A 3 2.947 -2.459 -0.036 1.00 1.00 O ATOM 53 CB PRO A 3 4.323 -2.613 2.747 1.00 1.00 C ATOM 54 CG PRO A 3 3.994 -1.422 3.591 1.00 1.00 C ATOM 55 CD PRO A 3 3.628 -0.327 2.641 1.00 1.00 C ATOM 0 HA PRO A 3 5.886 -2.202 1.253 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.447 -3.246 2.603 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.088 -3.230 3.219 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.169 -1.641 4.269 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.846 -1.134 4.207 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.568 -0.347 2.387 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.838 0.659 3.057 1.00 1.00 H new ATOM 63 N PRO A 4 4.847 -3.597 -0.484 1.00 1.00 N ATOM 64 CA PRO A 4 4.324 -4.297 -1.662 1.00 1.00 C ATOM 65 C PRO A 4 3.081 -5.131 -1.355 1.00 1.00 C ATOM 66 O PRO A 4 3.128 -6.061 -0.546 1.00 1.00 O ATOM 67 CB PRO A 4 5.479 -5.209 -2.084 1.00 1.00 C ATOM 68 CG PRO A 4 6.696 -4.605 -1.480 1.00 1.00 C ATOM 69 CD PRO A 4 6.247 -3.965 -0.201 1.00 1.00 C ATOM 0 HA PRO A 4 4.009 -3.594 -2.433 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.327 -6.228 -1.727 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.563 -5.261 -3.170 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.456 -5.364 -1.291 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.140 -3.869 -2.150 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.321 -4.653 0.641 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.851 -3.092 0.047 1.00 1.00 H new ATOM 77 N GLY A 5 1.973 -4.779 -1.996 1.00 1.00 N ATOM 78 CA GLY A 5 0.730 -5.517 -1.821 1.00 1.00 C ATOM 79 C GLY A 5 -0.239 -4.829 -0.883 1.00 1.00 C ATOM 80 O GLY A 5 -1.360 -5.304 -0.679 1.00 1.00 O ATOM 0 H GLY A 5 1.911 -3.990 -2.639 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.254 -5.651 -2.792 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.955 -6.512 -1.436 1.00 1.00 H new ATOM 84 N PHE A 6 0.176 -3.709 -0.313 1.00 1.00 N ATOM 85 CA PHE A 6 -0.667 -2.985 0.619 1.00 1.00 C ATOM 86 C PHE A 6 -1.134 -1.656 0.031 1.00 1.00 C ATOM 87 O PHE A 6 -0.387 -0.975 -0.676 1.00 1.00 O ATOM 88 CB PHE A 6 0.065 -2.769 1.945 1.00 1.00 C ATOM 89 CG PHE A 6 0.313 -4.054 2.688 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.601 -4.520 2.886 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.747 -4.798 3.178 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.830 -5.709 3.553 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.524 -5.988 3.848 1.00 1.00 C ATOM 94 CZ PHE A 6 0.766 -6.440 4.037 1.00 1.00 C ATOM 0 H PHE A 6 1.088 -3.284 -0.480 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.555 -3.589 0.809 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.018 -2.275 1.753 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.521 -2.098 2.573 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.438 -3.947 2.515 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.758 -4.446 3.036 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.840 -6.064 3.695 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.358 -6.562 4.223 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.942 -7.366 4.564 1.00 1.00 H new ATOM 104 N SER A 7 -2.382 -1.317 0.304 1.00 1.00 N ATOM 105 CA SER A 7 -2.983 -0.096 -0.201 1.00 1.00 C ATOM 106 C SER A 7 -2.575 1.112 0.638 1.00 1.00 C ATOM 107 O SER A 7 -2.321 0.983 1.836 1.00 1.00 O ATOM 108 CB SER A 7 -4.502 -0.240 -0.192 1.00 1.00 C ATOM 109 OG SER A 7 -4.882 -1.493 -0.724 1.00 1.00 O ATOM 0 H SER A 7 -3.006 -1.880 0.881 1.00 1.00 H new ATOM 0 HA SER A 7 -2.629 0.066 -1.219 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.877 -0.142 0.827 1.00 1.00 H new ATOM 0 HB3 SER A 7 -4.953 0.562 -0.776 1.00 1.00 H new ATOM 0 HG SER A 7 -5.859 -1.572 -0.710 1.00 1.00 H new