USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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=-0.0297) USER MOD Single : A 1 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00257) USER MOD Single : A 7 SER OG : rot 180:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.856 2.194 -4.490 1.00 43.54 N ATOM 2 CA LYS A 1 4.608 1.848 -3.096 1.00 61.41 C ATOM 3 C LYS A 1 5.902 1.443 -2.397 1.00 61.35 C ATOM 4 O LYS A 1 6.552 0.473 -2.788 1.00 32.54 O ATOM 5 CB LYS A 1 3.590 0.709 -3.006 1.00 35.00 C ATOM 6 CG LYS A 1 2.164 1.143 -3.302 1.00 23.04 C ATOM 7 CD LYS A 1 1.386 0.052 -4.018 1.00 65.02 C ATOM 8 CE LYS A 1 0.946 -1.042 -3.057 1.00 41.42 C ATOM 9 NZ LYS A 1 -0.240 -0.631 -2.256 1.00 32.30 N ATOM 0 H1 LYS A 1 4.008 2.641 -4.893 1.00 43.54 H new ATOM 0 H2 LYS A 1 5.656 2.856 -4.546 1.00 43.54 H new ATOM 0 H3 LYS A 1 5.081 1.332 -5.027 1.00 43.54 H new ATOM 0 HA LYS A 1 4.205 2.728 -2.595 1.00 61.41 H new ATOM 0 HB2 LYS A 1 3.874 -0.077 -3.705 1.00 35.00 H new ATOM 0 HB3 LYS A 1 3.629 0.276 -2.006 1.00 35.00 H new ATOM 0 HG2 LYS A 1 1.660 1.399 -2.370 1.00 23.04 H new ATOM 0 HG3 LYS A 1 2.177 2.044 -3.915 1.00 23.04 H new ATOM 0 HD2 LYS A 1 0.511 0.486 -4.502 1.00 65.02 H new ATOM 0 HD3 LYS A 1 2.004 -0.380 -4.805 1.00 65.02 H new ATOM 0 HE2 LYS A 1 0.710 -1.946 -3.619 1.00 41.42 H new ATOM 0 HE3 LYS A 1 1.769 -1.290 -2.387 1.00 41.42 H new ATOM 0 HZ1 LYS A 1 -0.530 -1.415 -1.638 1.00 32.30 H new ATOM 0 HZ2 LYS A 1 0.003 0.196 -1.675 1.00 32.30 H new ATOM 0 HZ3 LYS A 1 -1.023 -0.387 -2.895 1.00 32.30 H new ATOM 23 N ARG A 2 6.270 2.191 -1.363 1.00 13.14 N ATOM 24 CA ARG A 2 7.486 1.909 -0.610 1.00 10.43 C ATOM 25 C ARG A 2 7.326 0.644 0.228 1.00 0.11 C ATOM 26 O ARG A 2 6.216 0.194 0.512 1.00 54.31 O ATOM 27 CB ARG A 2 7.837 3.092 0.295 1.00 14.01 C ATOM 28 CG ARG A 2 8.694 4.147 -0.386 1.00 34.33 C ATOM 29 CD ARG A 2 8.147 5.546 -0.150 1.00 74.13 C ATOM 30 NE ARG A 2 6.933 5.796 -0.923 1.00 14.14 N ATOM 31 CZ ARG A 2 6.926 6.001 -2.235 1.00 54.00 C ATOM 32 NH1 ARG A 2 8.062 5.985 -2.918 1.00 0.01 N ATOM 33 NH2 ARG A 2 5.780 6.222 -2.867 1.00 41.02 N ATOM 0 H ARG A 2 5.743 2.997 -1.027 1.00 13.14 H new ATOM 0 HA ARG A 2 8.296 1.752 -1.322 1.00 10.43 H new ATOM 0 HB2 ARG A 2 6.915 3.556 0.646 1.00 14.01 H new ATOM 0 HB3 ARG A 2 8.363 2.722 1.175 1.00 14.01 H new ATOM 0 HG2 ARG A 2 9.715 4.086 -0.010 1.00 34.33 H new ATOM 0 HG3 ARG A 2 8.736 3.947 -1.457 1.00 34.33 H new ATOM 0 HD2 ARG A 2 7.935 5.678 0.911 1.00 74.13 H new ATOM 0 HD3 ARG A 2 8.905 6.282 -0.418 1.00 74.13 H new ATOM 0 HE ARG A 2 6.042 5.814 -0.428 1.00 14.14 H new ATOM 0 HH11 ARG A 2 8.945 5.815 -2.436 1.00 0.01 H new ATOM 0 HH12 ARG A 2 8.053 6.143 -3.926 1.00 0.01 H new ATOM 0 HH21 ARG A 2 4.904 6.234 -2.345 1.00 41.02 H new ATOM 0 HH22 ARG A 2 5.775 6.379 -3.875 1.00 41.02 H new ATOM 47 N PRO A 3 8.461 0.055 0.633 1.00 12.15 N ATOM 48 CA PRO A 3 8.473 -1.166 1.444 1.00 30.12 C ATOM 49 C PRO A 3 7.976 -0.924 2.865 1.00 11.42 C ATOM 50 O PRO A 3 7.832 0.214 3.313 1.00 50.45 O ATOM 51 CB PRO A 3 9.950 -1.569 1.456 1.00 75.52 C ATOM 52 CG PRO A 3 10.691 -0.298 1.229 1.00 5.45 C ATOM 53 CD PRO A 3 9.819 0.536 0.332 1.00 5.41 C ATOM 0 HA PRO A 3 7.811 -1.931 1.038 1.00 30.12 H new ATOM 0 HB2 PRO A 3 10.228 -2.025 2.406 1.00 75.52 H new ATOM 0 HB3 PRO A 3 10.168 -2.299 0.676 1.00 75.52 H new ATOM 0 HG2 PRO A 3 10.884 0.214 2.171 1.00 5.45 H new ATOM 0 HG3 PRO A 3 11.659 -0.488 0.765 1.00 5.45 H new ATOM 0 HD2 PRO A 3 9.925 1.600 0.545 1.00 5.41 H new ATOM 0 HD3 PRO A 3 10.072 0.394 -0.719 1.00 5.41 H new ATOM 61 N PRO A 4 7.707 -2.017 3.594 1.00 70.23 N ATOM 62 CA PRO A 4 7.223 -1.949 4.976 1.00 52.54 C ATOM 63 C PRO A 4 8.293 -1.449 5.941 1.00 74.04 C ATOM 64 O PRO A 4 9.483 -1.681 5.737 1.00 64.12 O ATOM 65 CB PRO A 4 6.851 -3.399 5.294 1.00 51.13 C ATOM 66 CG PRO A 4 7.699 -4.216 4.381 1.00 34.21 C ATOM 67 CD PRO A 4 7.856 -3.405 3.125 1.00 74.14 C ATOM 0 HA PRO A 4 6.394 -1.249 5.083 1.00 52.54 H new ATOM 0 HB2 PRO A 4 7.049 -3.639 6.339 1.00 51.13 H new ATOM 0 HB3 PRO A 4 5.791 -3.583 5.120 1.00 51.13 H new ATOM 0 HG2 PRO A 4 8.668 -4.427 4.833 1.00 34.21 H new ATOM 0 HG3 PRO A 4 7.230 -5.177 4.169 1.00 34.21 H new ATOM 0 HD2 PRO A 4 8.828 -3.570 2.659 1.00 74.14 H new ATOM 0 HD3 PRO A 4 7.099 -3.662 2.384 1.00 74.14 H new ATOM 75 N GLY A 5 7.859 -0.762 6.993 1.00 5.33 N ATOM 76 CA GLY A 5 8.793 -0.241 7.974 1.00 3.43 C ATOM 77 C GLY A 5 9.207 1.187 7.679 1.00 2.45 C ATOM 78 O GLY A 5 10.234 1.658 8.170 1.00 61.34 O ATOM 0 H GLY A 5 6.878 -0.557 7.183 1.00 5.33 H new ATOM 0 HA2 GLY A 5 8.339 -0.287 8.964 1.00 3.43 H new ATOM 0 HA3 GLY A 5 9.679 -0.875 8.000 1.00 3.43 H new ATOM 82 N PHE A 6 8.407 1.880 6.875 1.00 64.51 N ATOM 83 CA PHE A 6 8.698 3.262 6.513 1.00 55.01 C ATOM 84 C PHE A 6 8.607 4.174 7.733 1.00 45.01 C ATOM 85 O PHE A 6 7.662 4.089 8.516 1.00 13.42 O ATOM 86 CB PHE A 6 7.728 3.742 5.431 1.00 45.25 C ATOM 87 CG PHE A 6 6.313 3.884 5.913 1.00 62.30 C ATOM 88 CD1 PHE A 6 5.474 2.783 5.972 1.00 72.15 C ATOM 89 CD2 PHE A 6 5.822 5.118 6.307 1.00 31.25 C ATOM 90 CE1 PHE A 6 4.171 2.909 6.415 1.00 10.54 C ATOM 91 CE2 PHE A 6 4.520 5.250 6.753 1.00 42.44 C ATOM 92 CZ PHE A 6 3.693 4.145 6.805 1.00 3.24 C ATOM 0 H PHE A 6 7.552 1.507 6.462 1.00 64.51 H new ATOM 0 HA PHE A 6 9.716 3.304 6.125 1.00 55.01 H new ATOM 0 HB2 PHE A 6 8.071 4.703 5.048 1.00 45.25 H new ATOM 0 HB3 PHE A 6 7.750 3.040 4.597 1.00 45.25 H new ATOM 0 HD1 PHE A 6 5.843 1.814 5.668 1.00 72.15 H new ATOM 0 HD2 PHE A 6 6.463 5.986 6.265 1.00 31.25 H new ATOM 0 HE1 PHE A 6 3.528 2.043 6.456 1.00 10.54 H new ATOM 0 HE2 PHE A 6 4.150 6.217 7.061 1.00 42.44 H new ATOM 0 HZ PHE A 6 2.675 4.247 7.150 1.00 3.24 H new ATOM 102 N SER A 7 9.599 5.046 7.887 1.00 22.53 N ATOM 103 CA SER A 7 9.635 5.971 9.014 1.00 63.23 C ATOM 104 C SER A 7 8.497 6.983 8.922 1.00 23.11 C ATOM 105 O SER A 7 7.914 7.205 7.861 1.00 51.10 O ATOM 106 CB SER A 7 10.979 6.700 9.059 1.00 43.30 C ATOM 107 OG SER A 7 11.641 6.629 7.808 1.00 74.03 O ATOM 0 H SER A 7 10.388 5.131 7.246 1.00 22.53 H new ATOM 0 HA SER A 7 9.512 5.394 9.931 1.00 63.23 H new ATOM 0 HB2 SER A 7 10.821 7.744 9.331 1.00 43.30 H new ATOM 0 HB3 SER A 7 11.609 6.260 9.832 1.00 43.30 H new ATOM 0 HG SER A 7 12.496 7.104 7.863 1.00 74.03 H new ATOM 113 N PRO A 8 8.173 7.612 10.061 1.00 1.14 N ATOM 114 CA PRO A 8 7.103 8.611 10.137 1.00 43.50 C ATOM 115 C PRO A 8 7.464 9.903 9.412 1.00 44.25 C ATOM 116 O PRO A 8 8.610 10.353 9.457 1.00 54.12 O ATOM 117 CB PRO A 8 6.960 8.864 11.640 1.00 53.42 C ATOM 118 CG PRO A 8 8.291 8.517 12.211 1.00 0.53 C ATOM 119 CD PRO A 8 8.826 7.397 11.364 1.00 62.35 C ATOM 0 HA PRO A 8 6.187 8.264 9.660 1.00 43.50 H new ATOM 0 HB2 PRO A 8 6.701 9.903 11.844 1.00 53.42 H new ATOM 0 HB3 PRO A 8 6.171 8.248 12.072 1.00 53.42 H new ATOM 0 HG2 PRO A 8 8.961 9.377 12.190 1.00 0.53 H new ATOM 0 HG3 PRO A 8 8.200 8.209 13.253 1.00 0.53 H new ATOM 0 HD2 PRO A 8 9.912 7.440 11.281 1.00 62.35 H new ATOM 0 HD3 PRO A 8 8.576 6.422 11.783 1.00 62.35 H new ATOM 127 N PHE A 9 6.481 10.496 8.743 1.00 34.11 N ATOM 128 CA PHE A 9 6.695 11.736 8.007 1.00 3.42 C ATOM 129 C PHE A 9 7.176 12.845 8.939 1.00 50.22 C ATOM 130 O PHE A 9 6.913 12.817 10.140 1.00 31.24 O ATOM 131 CB PHE A 9 5.406 12.168 7.306 1.00 72.35 C ATOM 132 CG PHE A 9 5.630 12.724 5.929 1.00 51.53 C ATOM 133 CD1 PHE A 9 5.605 11.895 4.819 1.00 2.11 C ATOM 134 CD2 PHE A 9 5.866 14.077 5.744 1.00 12.31 C ATOM 135 CE1 PHE A 9 5.811 12.404 3.551 1.00 53.34 C ATOM 136 CE2 PHE A 9 6.072 14.592 4.478 1.00 14.22 C ATOM 137 CZ PHE A 9 6.045 13.755 3.380 1.00 22.42 C ATOM 0 H PHE A 9 5.527 10.137 8.695 1.00 34.11 H new ATOM 0 HA PHE A 9 7.465 11.555 7.257 1.00 3.42 H new ATOM 0 HB2 PHE A 9 4.734 11.312 7.239 1.00 72.35 H new ATOM 0 HB3 PHE A 9 4.905 12.920 7.916 1.00 72.35 H new ATOM 0 HD1 PHE A 9 5.422 10.838 4.946 1.00 2.11 H new ATOM 0 HD2 PHE A 9 5.889 14.737 6.599 1.00 12.31 H new ATOM 0 HE1 PHE A 9 5.789 11.747 2.694 1.00 53.34 H new ATOM 0 HE2 PHE A 9 6.254 15.649 4.348 1.00 14.22 H new ATOM 0 HZ PHE A 9 6.206 14.155 2.390 1.00 22.42 H new TER 147 PHE A 9