USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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=-0.00159 (180deg=-0.12) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.178 3.053 -2.255 1.00 14.14 N ATOM 2 CA LYS A 1 3.515 1.635 -2.287 1.00 43.01 C ATOM 3 C LYS A 1 4.916 1.396 -1.732 1.00 40.54 C ATOM 4 O LYS A 1 5.666 0.568 -2.250 1.00 11.42 O ATOM 5 CB LYS A 1 3.424 1.101 -3.718 1.00 61.33 C ATOM 6 CG LYS A 1 2.976 -0.348 -3.799 1.00 73.21 C ATOM 7 CD LYS A 1 1.611 -0.474 -4.456 1.00 45.13 C ATOM 8 CE LYS A 1 0.863 -1.700 -3.956 1.00 53.33 C ATOM 9 NZ LYS A 1 -0.329 -2.002 -4.796 1.00 72.51 N ATOM 0 H1 LYS A 1 2.308 3.216 -2.802 1.00 14.14 H new ATOM 0 H2 LYS A 1 3.029 3.352 -1.270 1.00 14.14 H new ATOM 0 H3 LYS A 1 3.956 3.604 -2.670 1.00 14.14 H new ATOM 0 HA LYS A 1 2.799 1.103 -1.660 1.00 43.01 H new ATOM 0 HB2 LYS A 1 2.728 1.720 -4.284 1.00 61.33 H new ATOM 0 HB3 LYS A 1 4.399 1.198 -4.196 1.00 61.33 H new ATOM 0 HG2 LYS A 1 3.708 -0.925 -4.365 1.00 73.21 H new ATOM 0 HG3 LYS A 1 2.939 -0.775 -2.797 1.00 73.21 H new ATOM 0 HD2 LYS A 1 1.023 0.421 -4.251 1.00 45.13 H new ATOM 0 HD3 LYS A 1 1.731 -0.536 -5.538 1.00 45.13 H new ATOM 0 HE2 LYS A 1 1.534 -2.559 -3.955 1.00 53.33 H new ATOM 0 HE3 LYS A 1 0.549 -1.539 -2.925 1.00 53.33 H new ATOM 0 HZ1 LYS A 1 -0.812 -2.844 -4.423 1.00 72.51 H new ATOM 0 HZ2 LYS A 1 -0.981 -1.192 -4.777 1.00 72.51 H new ATOM 0 HZ3 LYS A 1 -0.027 -2.181 -5.775 1.00 72.51 H new ATOM 23 N ARG A 2 5.262 2.126 -0.677 1.00 33.13 N ATOM 24 CA ARG A 2 6.572 1.993 -0.052 1.00 63.11 C ATOM 25 C ARG A 2 6.675 0.682 0.722 1.00 61.11 C ATOM 26 O ARG A 2 5.673 0.061 1.076 1.00 15.43 O ATOM 27 CB ARG A 2 6.836 3.173 0.885 1.00 23.21 C ATOM 28 CG ARG A 2 7.720 4.249 0.275 1.00 14.14 C ATOM 29 CD ARG A 2 7.189 5.642 0.577 1.00 70.02 C ATOM 30 NE ARG A 2 6.239 6.096 -0.435 1.00 13.42 N ATOM 31 CZ ARG A 2 5.595 7.256 -0.370 1.00 12.52 C ATOM 32 NH1 ARG A 2 5.799 8.075 0.653 1.00 13.20 N ATOM 33 NH2 ARG A 2 4.745 7.600 -1.330 1.00 23.15 N ATOM 0 H ARG A 2 4.653 2.816 -0.237 1.00 33.13 H new ATOM 0 HA ARG A 2 7.324 1.989 -0.841 1.00 63.11 H new ATOM 0 HB2 ARG A 2 5.883 3.617 1.173 1.00 23.21 H new ATOM 0 HB3 ARG A 2 7.304 2.804 1.797 1.00 23.21 H new ATOM 0 HG2 ARG A 2 8.734 4.152 0.664 1.00 14.14 H new ATOM 0 HG3 ARG A 2 7.777 4.106 -0.804 1.00 14.14 H new ATOM 0 HD2 ARG A 2 6.706 5.642 1.554 1.00 70.02 H new ATOM 0 HD3 ARG A 2 8.022 6.343 0.633 1.00 70.02 H new ATOM 0 HE ARG A 2 6.060 5.489 -1.235 1.00 13.42 H new ATOM 0 HH11 ARG A 2 6.452 7.815 1.392 1.00 13.20 H new ATOM 0 HH12 ARG A 2 5.303 8.965 0.700 1.00 13.20 H new ATOM 0 HH21 ARG A 2 4.586 6.973 -2.119 1.00 23.15 H new ATOM 0 HH22 ARG A 2 4.251 8.491 -1.279 1.00 23.15 H new ATOM 47 N PRO A 3 7.916 0.249 0.990 1.00 32.34 N ATOM 48 CA PRO A 3 8.179 -0.992 1.725 1.00 64.33 C ATOM 49 C PRO A 3 7.792 -0.889 3.196 1.00 54.02 C ATOM 50 O PRO A 3 7.531 0.194 3.719 1.00 10.53 O ATOM 51 CB PRO A 3 9.693 -1.174 1.582 1.00 34.31 C ATOM 52 CG PRO A 3 10.221 0.202 1.365 1.00 72.40 C ATOM 53 CD PRO A 3 9.157 0.937 0.598 1.00 11.42 C ATOM 0 HA PRO A 3 7.596 -1.827 1.336 1.00 64.33 H new ATOM 0 HB2 PRO A 3 10.123 -1.627 2.475 1.00 34.31 H new ATOM 0 HB3 PRO A 3 9.936 -1.828 0.744 1.00 34.31 H new ATOM 0 HG2 PRO A 3 10.428 0.695 2.315 1.00 72.40 H new ATOM 0 HG3 PRO A 3 11.157 0.177 0.808 1.00 72.40 H new ATOM 0 HD2 PRO A 3 9.130 1.994 0.861 1.00 11.42 H new ATOM 0 HD3 PRO A 3 9.325 0.880 -0.477 1.00 11.42 H new ATOM 61 N PRO A 4 7.752 -2.042 3.881 1.00 43.43 N ATOM 62 CA PRO A 4 7.398 -2.106 5.302 1.00 62.33 C ATOM 63 C PRO A 4 8.474 -1.498 6.195 1.00 32.44 C ATOM 64 O PRO A 4 9.662 -1.565 5.886 1.00 45.34 O ATOM 65 CB PRO A 4 7.269 -3.608 5.567 1.00 73.31 C ATOM 66 CG PRO A 4 8.132 -4.251 4.537 1.00 45.30 C ATOM 67 CD PRO A 4 8.051 -3.370 3.321 1.00 61.34 C ATOM 0 HA PRO A 4 6.493 -1.541 5.523 1.00 62.33 H new ATOM 0 HB2 PRO A 4 7.599 -3.862 6.574 1.00 73.31 H new ATOM 0 HB3 PRO A 4 6.234 -3.938 5.478 1.00 73.31 H new ATOM 0 HG2 PRO A 4 9.160 -4.338 4.888 1.00 45.30 H new ATOM 0 HG3 PRO A 4 7.786 -5.260 4.312 1.00 45.30 H new ATOM 0 HD2 PRO A 4 8.987 -3.369 2.762 1.00 61.34 H new ATOM 0 HD3 PRO A 4 7.271 -3.702 2.636 1.00 61.34 H new ATOM 75 N GLY A 5 8.048 -0.906 7.307 1.00 10.20 N ATOM 76 CA GLY A 5 8.988 -0.295 8.229 1.00 52.02 C ATOM 77 C GLY A 5 9.264 1.158 7.897 1.00 41.01 C ATOM 78 O GLY A 5 10.275 1.718 8.322 1.00 52.10 O ATOM 0 H GLY A 5 7.069 -0.839 7.586 1.00 10.20 H new ATOM 0 HA2 GLY A 5 8.595 -0.364 9.243 1.00 52.02 H new ATOM 0 HA3 GLY A 5 9.924 -0.853 8.211 1.00 52.02 H new ATOM 82 N PHE A 6 8.365 1.770 7.134 1.00 51.42 N ATOM 83 CA PHE A 6 8.518 3.167 6.743 1.00 60.25 C ATOM 84 C PHE A 6 8.180 4.097 7.904 1.00 51.23 C ATOM 85 O PHE A 6 7.213 3.873 8.632 1.00 52.05 O ATOM 86 CB PHE A 6 7.622 3.484 5.543 1.00 24.40 C ATOM 87 CG PHE A 6 8.140 4.605 4.688 1.00 12.13 C ATOM 88 CD1 PHE A 6 9.186 4.395 3.805 1.00 70.43 C ATOM 89 CD2 PHE A 6 7.580 5.870 4.769 1.00 41.10 C ATOM 90 CE1 PHE A 6 9.664 5.424 3.016 1.00 2.34 C ATOM 91 CE2 PHE A 6 8.054 6.903 3.983 1.00 52.50 C ATOM 92 CZ PHE A 6 9.098 6.681 3.107 1.00 71.35 C ATOM 0 H PHE A 6 7.523 1.321 6.774 1.00 51.42 H new ATOM 0 HA PHE A 6 9.559 3.328 6.463 1.00 60.25 H new ATOM 0 HB2 PHE A 6 7.518 2.588 4.930 1.00 24.40 H new ATOM 0 HB3 PHE A 6 6.626 3.742 5.902 1.00 24.40 H new ATOM 0 HD1 PHE A 6 9.634 3.415 3.732 1.00 70.43 H new ATOM 0 HD2 PHE A 6 6.764 6.050 5.454 1.00 41.10 H new ATOM 0 HE1 PHE A 6 10.479 5.246 2.330 1.00 2.34 H new ATOM 0 HE2 PHE A 6 7.608 7.884 4.054 1.00 52.50 H new ATOM 0 HZ PHE A 6 9.471 7.488 2.494 1.00 71.35 H new ATOM 102 N SER A 7 8.985 5.142 8.071 1.00 74.13 N ATOM 103 CA SER A 7 8.774 6.105 9.146 1.00 63.44 C ATOM 104 C SER A 7 7.494 6.902 8.918 1.00 52.11 C ATOM 105 O SER A 7 6.969 6.978 7.807 1.00 75.21 O ATOM 106 CB SER A 7 9.969 7.055 9.249 1.00 71.23 C ATOM 107 OG SER A 7 10.778 6.985 8.087 1.00 15.30 O ATOM 0 H SER A 7 9.789 5.343 7.476 1.00 74.13 H new ATOM 0 HA SER A 7 8.675 5.553 10.081 1.00 63.44 H new ATOM 0 HB2 SER A 7 9.615 8.076 9.388 1.00 71.23 H new ATOM 0 HB3 SER A 7 10.564 6.802 10.126 1.00 71.23 H new ATOM 0 HG SER A 7 11.534 7.602 8.177 1.00 15.30 H new ATOM 113 N PRO A 8 6.978 7.512 9.995 1.00 2.14 N ATOM 114 CA PRO A 8 5.753 8.316 9.940 1.00 64.42 C ATOM 115 C PRO A 8 5.950 9.620 9.174 1.00 32.41 C ATOM 116 O PRO A 8 6.994 10.263 9.281 1.00 21.23 O ATOM 117 CB PRO A 8 5.449 8.601 11.413 1.00 61.14 C ATOM 118 CG PRO A 8 6.770 8.511 12.097 1.00 75.35 C ATOM 119 CD PRO A 8 7.551 7.465 11.351 1.00 65.20 C ATOM 0 HA PRO A 8 4.949 7.798 9.418 1.00 64.42 H new ATOM 0 HB2 PRO A 8 5.003 9.587 11.542 1.00 61.14 H new ATOM 0 HB3 PRO A 8 4.743 7.877 11.819 1.00 61.14 H new ATOM 0 HG2 PRO A 8 7.286 9.471 12.078 1.00 75.35 H new ATOM 0 HG3 PRO A 8 6.649 8.235 13.145 1.00 75.35 H new ATOM 0 HD2 PRO A 8 8.618 7.689 11.344 1.00 65.20 H new ATOM 0 HD3 PRO A 8 7.435 6.479 11.802 1.00 65.20 H new ATOM 127 N PHE A 9 4.939 10.005 8.402 1.00 63.23 N ATOM 128 CA PHE A 9 5.002 11.233 7.617 1.00 35.44 C ATOM 129 C PHE A 9 3.644 11.930 7.590 1.00 64.43 C ATOM 130 O PHE A 9 3.056 12.204 8.635 1.00 52.34 O ATOM 131 CB PHE A 9 5.460 10.928 6.190 1.00 44.22 C ATOM 132 CG PHE A 9 6.855 11.401 5.895 1.00 41.12 C ATOM 133 CD1 PHE A 9 7.068 12.550 5.150 1.00 24.12 C ATOM 134 CD2 PHE A 9 7.953 10.696 6.362 1.00 50.44 C ATOM 135 CE1 PHE A 9 8.351 12.988 4.877 1.00 14.12 C ATOM 136 CE2 PHE A 9 9.237 11.130 6.092 1.00 23.12 C ATOM 137 CZ PHE A 9 9.436 12.276 5.348 1.00 4.41 C ATOM 0 H PHE A 9 4.067 9.485 8.303 1.00 63.23 H new ATOM 0 HA PHE A 9 5.724 11.900 8.088 1.00 35.44 H new ATOM 0 HB2 PHE A 9 5.406 9.852 6.022 1.00 44.22 H new ATOM 0 HB3 PHE A 9 4.770 11.396 5.488 1.00 44.22 H new ATOM 0 HD1 PHE A 9 6.222 13.110 4.778 1.00 24.12 H new ATOM 0 HD2 PHE A 9 7.804 9.798 6.943 1.00 50.44 H new ATOM 0 HE1 PHE A 9 8.504 13.886 4.296 1.00 14.12 H new ATOM 0 HE2 PHE A 9 10.085 10.573 6.463 1.00 23.12 H new ATOM 0 HZ PHE A 9 10.439 12.615 5.135 1.00 4.41 H new TER 147 PHE A 9