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+ -170:sc= -0.0084 (180deg=-0.127) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= -0.0508 (180deg=-0.309) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.867 4.323 3.230 1.00 1.00 N ATOM 2 CA LYS A 1 7.695 3.579 1.966 1.00 1.00 C ATOM 3 C LYS A 1 6.467 2.694 2.059 1.00 1.00 C ATOM 4 O LYS A 1 6.188 2.109 3.106 1.00 1.00 O ATOM 5 CB LYS A 1 8.923 2.718 1.662 1.00 1.00 C ATOM 6 CG LYS A 1 10.209 3.502 1.490 1.00 1.00 C ATOM 7 CD LYS A 1 10.145 4.439 0.300 1.00 1.00 C ATOM 8 CE LYS A 1 11.425 5.246 0.164 1.00 1.00 C ATOM 9 NZ LYS A 1 11.678 6.094 1.357 1.00 1.00 N ATOM 0 H1 LYS A 1 8.601 5.049 3.108 1.00 1.00 H new ATOM 0 H2 LYS A 1 6.969 4.779 3.489 1.00 1.00 H new ATOM 0 H3 LYS A 1 8.152 3.666 3.984 1.00 1.00 H new ATOM 0 HA LYS A 1 7.572 4.301 1.159 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.056 1.998 2.469 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.735 2.147 0.753 1.00 1.00 H new ATOM 0 HG2 LYS A 1 10.407 4.077 2.395 1.00 1.00 H new ATOM 0 HG3 LYS A 1 11.042 2.810 1.363 1.00 1.00 H new ATOM 0 HD2 LYS A 1 9.977 3.863 -0.610 1.00 1.00 H new ATOM 0 HD3 LYS A 1 9.297 5.114 0.411 1.00 1.00 H new ATOM 0 HE2 LYS A 1 12.266 4.569 0.016 1.00 1.00 H new ATOM 0 HE3 LYS A 1 11.363 5.877 -0.723 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 12.402 6.806 1.130 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 10.798 6.572 1.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 12.012 5.499 2.142 1.00 1.00 H new ATOM 25 N ARG A 2 5.719 2.617 0.972 1.00 1.00 N ATOM 26 CA ARG A 2 4.523 1.794 0.936 1.00 1.00 C ATOM 27 C ARG A 2 4.886 0.340 0.641 1.00 1.00 C ATOM 28 O ARG A 2 5.535 0.043 -0.362 1.00 1.00 O ATOM 29 CB ARG A 2 3.540 2.322 -0.114 1.00 1.00 C ATOM 30 CG ARG A 2 3.138 3.769 0.108 1.00 1.00 C ATOM 31 CD ARG A 2 2.143 4.240 -0.932 1.00 1.00 C ATOM 32 NE ARG A 2 1.846 5.669 -0.794 1.00 1.00 N ATOM 33 CZ ARG A 2 0.653 6.216 -1.043 1.00 1.00 C ATOM 34 NH1 ARG A 2 -0.351 5.460 -1.462 1.00 1.00 N ATOM 35 NH2 ARG A 2 0.474 7.527 -0.912 1.00 1.00 N ATOM 0 H ARG A 2 5.918 3.114 0.104 1.00 1.00 H new ATOM 0 HA ARG A 2 4.043 1.841 1.913 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.989 2.225 -1.102 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.645 1.699 -0.108 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.704 3.878 1.102 1.00 1.00 H new ATOM 0 HG3 ARG A 2 4.025 4.402 0.076 1.00 1.00 H new ATOM 0 HD2 ARG A 2 2.540 4.046 -1.929 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.221 3.666 -0.839 1.00 1.00 H new ATOM 0 HE ARG A 2 2.599 6.285 -0.488 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -0.214 4.458 -1.595 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -1.261 5.880 -1.651 1.00 1.00 H new ATOM 0 HH21 ARG A 2 1.250 8.121 -0.620 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -0.439 7.939 -1.104 1.00 1.00 H new ATOM 49 N PRO A 3 4.521 -0.575 1.549 1.00 1.00 N ATOM 50 CA PRO A 3 4.809 -2.002 1.395 1.00 1.00 C ATOM 51 C PRO A 3 4.064 -2.626 0.218 1.00 1.00 C ATOM 52 O PRO A 3 2.899 -2.307 -0.035 1.00 1.00 O ATOM 53 CB PRO A 3 4.335 -2.613 2.718 1.00 1.00 C ATOM 54 CG PRO A 3 3.356 -1.633 3.267 1.00 1.00 C ATOM 55 CD PRO A 3 3.822 -0.283 2.809 1.00 1.00 C ATOM 0 HA PRO A 3 5.864 -2.179 1.186 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.872 -3.587 2.559 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.169 -2.764 3.404 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.350 -1.842 2.905 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.320 -1.685 4.355 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.987 0.400 2.656 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.485 0.182 3.538 1.00 1.00 H new ATOM 63 N PRO A 4 4.747 -3.500 -0.536 1.00 1.00 N ATOM 64 CA PRO A 4 4.152 -4.178 -1.690 1.00 1.00 C ATOM 65 C PRO A 4 3.028 -5.125 -1.288 1.00 1.00 C ATOM 66 O PRO A 4 3.002 -5.629 -0.162 1.00 1.00 O ATOM 67 CB PRO A 4 5.316 -4.972 -2.296 1.00 1.00 C ATOM 68 CG PRO A 4 6.550 -4.384 -1.694 1.00 1.00 C ATOM 69 CD PRO A 4 6.154 -3.887 -0.335 1.00 1.00 C ATOM 0 HA PRO A 4 3.702 -3.466 -2.381 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.232 -6.033 -2.063 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.328 -4.885 -3.382 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.341 -5.130 -1.621 1.00 1.00 H new ATOM 0 HG3 PRO A 4 6.934 -3.571 -2.310 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.258 -4.660 0.426 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.766 -3.043 -0.017 1.00 1.00 H new ATOM 77 N GLY A 5 2.095 -5.355 -2.204 1.00 1.00 N ATOM 78 CA GLY A 5 0.980 -6.239 -1.927 1.00 1.00 C ATOM 79 C GLY A 5 -0.280 -5.474 -1.584 1.00 1.00 C ATOM 80 O GLY A 5 -1.342 -6.064 -1.361 1.00 1.00 O ATOM 0 H GLY A 5 2.092 -4.943 -3.137 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.795 -6.872 -2.795 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.239 -6.900 -1.100 1.00 1.00 H new ATOM 84 N PHE A 6 -0.168 -4.157 -1.548 1.00 1.00 N ATOM 85 CA PHE A 6 -1.298 -3.304 -1.234 1.00 1.00 C ATOM 86 C PHE A 6 -1.676 -2.444 -2.440 1.00 1.00 C ATOM 87 O PHE A 6 -0.803 -1.910 -3.127 1.00 1.00 O ATOM 88 CB PHE A 6 -0.976 -2.424 -0.021 1.00 1.00 C ATOM 89 CG PHE A 6 -0.812 -3.212 1.246 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.422 -3.282 1.865 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.888 -3.870 1.818 1.00 1.00 C ATOM 92 CE1 PHE A 6 0.586 -3.992 3.036 1.00 1.00 C ATOM 93 CE2 PHE A 6 -1.734 -4.584 2.989 1.00 1.00 C ATOM 94 CZ PHE A 6 -0.526 -4.692 3.576 1.00 1.00 C ATOM 0 H PHE A 6 0.700 -3.654 -1.734 1.00 1.00 H new ATOM 0 HA PHE A 6 -2.152 -3.935 -0.988 1.00 1.00 H new ATOM 0 HB2 PHE A 6 -0.061 -1.866 -0.217 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -1.773 -1.693 0.113 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.268 -2.774 1.426 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.857 -3.824 1.343 1.00 1.00 H new ATOM 0 HE1 PHE A 6 1.544 -4.015 3.534 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -2.591 -5.062 3.440 1.00 1.00 H new ATOM 0 HZ PHE A 6 -0.404 -5.309 4.454 1.00 1.00 H new ATOM 104 N SER A 7 -2.974 -2.358 -2.721 1.00 1.00 N ATOM 105 CA SER A 7 -3.479 -1.545 -3.824 1.00 1.00 C ATOM 106 C SER A 7 -3.048 -0.097 -3.647 1.00 1.00 C ATOM 107 O SER A 7 -2.775 0.339 -2.526 1.00 1.00 O ATOM 108 CB SER A 7 -5.004 -1.640 -3.866 1.00 1.00 C ATOM 109 OG SER A 7 -5.422 -2.988 -3.999 1.00 1.00 O ATOM 0 H SER A 7 -3.700 -2.845 -2.196 1.00 1.00 H new ATOM 0 HA SER A 7 -3.069 -1.916 -4.763 1.00 1.00 H new ATOM 0 HB2 SER A 7 -5.424 -1.213 -2.956 1.00 1.00 H new ATOM 0 HB3 SER A 7 -5.386 -1.052 -4.700 1.00 1.00 H new ATOM 0 HG SER A 7 -6.401 -3.026 -4.022 1.00 1.00 H new ATOM 115 N PRO A 8 -2.987 0.678 -4.733 1.00 1.00 N ATOM 116 CA PRO A 8 -2.555 2.056 -4.675 1.00 1.00 C ATOM 117 C PRO A 8 -3.639 2.961 -4.125 1.00 1.00 C ATOM 118 O PRO A 8 -4.737 3.071 -4.674 1.00 1.00 O ATOM 119 CB PRO A 8 -2.254 2.411 -6.142 1.00 1.00 C ATOM 120 CG PRO A 8 -2.493 1.159 -6.921 1.00 1.00 C ATOM 121 CD PRO A 8 -3.398 0.316 -6.074 1.00 1.00 C ATOM 0 HA PRO A 8 -1.698 2.188 -4.015 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -2.900 3.217 -6.490 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -1.226 2.754 -6.258 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -2.953 1.380 -7.884 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -1.556 0.642 -7.126 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -4.449 0.541 -6.252 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -3.263 -0.748 -6.268 1.00 1.00 H new ATOM 129 N PHE A 9 -3.310 3.576 -3.017 1.00 1.00 N ATOM 130 CA PHE A 9 -4.183 4.534 -2.363 1.00 1.00 C ATOM 131 C PHE A 9 -3.480 5.880 -2.277 1.00 1.00 C ATOM 132 O PHE A 9 -2.899 6.182 -1.220 1.00 1.00 O ATOM 133 CB PHE A 9 -4.571 4.041 -0.969 1.00 1.00 C ATOM 134 CG PHE A 9 -5.402 2.807 -1.014 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.635 2.833 -1.628 1.00 1.00 C ATOM 136 CD2 PHE A 9 -4.948 1.623 -0.460 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.414 1.704 -1.687 1.00 1.00 C ATOM 138 CE2 PHE A 9 -5.724 0.483 -0.513 1.00 1.00 C ATOM 139 CZ PHE A 9 -6.961 0.522 -1.130 1.00 1.00 C ATOM 140 OXT PHE A 9 -3.462 6.604 -3.291 1.00 1.00 O ATOM 0 H PHE A 9 -2.423 3.429 -2.535 1.00 1.00 H new ATOM 0 HA PHE A 9 -5.097 4.644 -2.947 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -3.668 3.846 -0.391 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -5.119 4.826 -0.449 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.993 3.752 -2.068 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -3.980 1.591 0.017 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.380 1.739 -2.168 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -5.366 -0.437 -0.074 1.00 1.00 H new ATOM 0 HZ PHE A 9 -7.571 -0.368 -1.177 1.00 1.00 H new TER 150 PHE A 9