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+ -173:sc= 0 (180deg=-0.0473) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 3.559 0.334 -0.977 1.00 53.31 C ATOM 4 O LYS A 1 4.459 -0.309 -1.516 1.00 24.11 O ATOM 5 CB LYS A 1 1.500 1.002 -2.232 1.00 4.11 C ATOM 6 CG LYS A 1 0.869 0.352 -3.451 1.00 45.32 C ATOM 7 CD LYS A 1 -0.619 0.122 -3.253 1.00 33.24 C ATOM 8 CE LYS A 1 -1.438 1.303 -3.752 1.00 64.41 C ATOM 9 NZ LYS A 1 -2.892 1.119 -3.491 1.00 52.33 N ATOM 0 H1 LYS A 1 0.366 -0.346 -0.185 1.00 13.00 H new ATOM 0 H2 LYS A 1 1.792 -0.621 0.694 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.283 0.968 0.378 1.00 13.00 H new ATOM 0 HA LYS A 1 2.040 -1.002 -1.671 1.00 3.51 H new ATOM 0 HB2 LYS A 1 0.748 1.603 -1.721 1.00 4.11 H new ATOM 0 HB3 LYS A 1 2.284 1.684 -2.559 1.00 4.11 H new ATOM 0 HG2 LYS A 1 1.027 0.985 -4.324 1.00 45.32 H new ATOM 0 HG3 LYS A 1 1.361 -0.599 -3.653 1.00 45.32 H new ATOM 0 HD2 LYS A 1 -0.922 -0.781 -3.782 1.00 33.24 H new ATOM 0 HD3 LYS A 1 -0.825 -0.044 -2.196 1.00 33.24 H new ATOM 0 HE2 LYS A 1 -1.094 2.215 -3.265 1.00 64.41 H new ATOM 0 HE3 LYS A 1 -1.275 1.432 -4.822 1.00 64.41 H new ATOM 0 HZ1 LYS A 1 -3.416 1.945 -3.846 1.00 52.33 H new ATOM 0 HZ2 LYS A 1 -3.226 0.262 -3.977 1.00 52.33 H new ATOM 0 HZ3 LYS A 1 -3.051 1.021 -2.468 1.00 52.33 H new ATOM 23 N ARG A 2 3.789 1.344 -0.145 1.00 12.25 N ATOM 24 CA ARG A 2 5.144 1.765 0.191 1.00 70.44 C ATOM 25 C ARG A 2 5.480 1.414 1.637 1.00 61.40 C ATOM 26 O ARG A 2 4.600 1.183 2.466 1.00 32.52 O ATOM 27 CB ARG A 2 5.303 3.270 -0.030 1.00 62.14 C ATOM 28 CG ARG A 2 5.913 3.627 -1.376 1.00 70.11 C ATOM 29 CD ARG A 2 4.885 4.254 -2.305 1.00 31.12 C ATOM 30 NE ARG A 2 5.510 5.069 -3.343 1.00 2.23 N ATOM 31 CZ ARG A 2 6.066 6.253 -3.112 1.00 3.24 C ATOM 32 NH1 ARG A 2 6.075 6.757 -1.885 1.00 42.23 N ATOM 33 NH2 ARG A 2 6.616 6.935 -4.108 1.00 55.54 N ATOM 0 H ARG A 2 3.054 1.886 0.309 1.00 12.25 H new ATOM 0 HA ARG A 2 5.835 1.234 -0.463 1.00 70.44 H new ATOM 0 HB2 ARG A 2 4.326 3.746 0.054 1.00 62.14 H new ATOM 0 HB3 ARG A 2 5.928 3.681 0.763 1.00 62.14 H new ATOM 0 HG2 ARG A 2 6.742 4.319 -1.229 1.00 70.11 H new ATOM 0 HG3 ARG A 2 6.325 2.730 -1.839 1.00 70.11 H new ATOM 0 HD2 ARG A 2 4.290 3.468 -2.770 1.00 31.12 H new ATOM 0 HD3 ARG A 2 4.200 4.871 -1.724 1.00 31.12 H new ATOM 0 HE ARG A 2 5.520 4.709 -4.297 1.00 2.23 H new ATOM 0 HH11 ARG A 2 5.654 6.235 -1.116 1.00 42.23 H new ATOM 0 HH12 ARG A 2 6.503 7.666 -1.710 1.00 42.23 H new ATOM 0 HH21 ARG A 2 6.612 6.550 -5.053 1.00 55.54 H new ATOM 0 HH22 ARG A 2 7.043 7.844 -3.929 1.00 55.54 H new ATOM 47 N PRO A 3 6.784 1.372 1.948 1.00 21.33 N ATOM 48 CA PRO A 3 7.267 1.050 3.295 1.00 74.34 C ATOM 49 C PRO A 3 6.962 2.155 4.300 1.00 53.25 C ATOM 50 O PRO A 3 6.582 3.269 3.937 1.00 35.14 O ATOM 51 CB PRO A 3 8.778 0.902 3.104 1.00 42.32 C ATOM 52 CG PRO A 3 9.092 1.732 1.906 1.00 35.55 C ATOM 53 CD PRO A 3 7.888 1.636 1.010 1.00 11.12 C ATOM 0 HA PRO A 3 6.786 0.159 3.698 1.00 74.34 H new ATOM 0 HB2 PRO A 3 9.324 1.250 3.981 1.00 42.32 H new ATOM 0 HB3 PRO A 3 9.057 -0.140 2.948 1.00 42.32 H new ATOM 0 HG2 PRO A 3 9.287 2.767 2.188 1.00 35.55 H new ATOM 0 HG3 PRO A 3 9.985 1.365 1.400 1.00 35.55 H new ATOM 0 HD2 PRO A 3 7.729 2.558 0.451 1.00 11.12 H new ATOM 0 HD3 PRO A 3 7.994 0.835 0.279 1.00 11.12 H new ATOM 61 N PRO A 4 7.132 1.844 5.593 1.00 21.20 N ATOM 62 CA PRO A 4 6.881 2.799 6.677 1.00 65.52 C ATOM 63 C PRO A 4 7.913 3.921 6.710 1.00 13.32 C ATOM 64 O PRO A 4 9.098 3.696 6.468 1.00 53.43 O ATOM 65 CB PRO A 4 6.986 1.938 7.939 1.00 45.34 C ATOM 66 CG PRO A 4 7.867 0.801 7.550 1.00 52.23 C ATOM 67 CD PRO A 4 7.583 0.536 6.097 1.00 31.31 C ATOM 0 HA PRO A 4 5.919 3.300 6.565 1.00 65.52 H new ATOM 0 HB2 PRO A 4 7.411 2.502 8.769 1.00 45.34 H new ATOM 0 HB3 PRO A 4 6.006 1.587 8.261 1.00 45.34 H new ATOM 0 HG2 PRO A 4 8.917 1.051 7.703 1.00 52.23 H new ATOM 0 HG3 PRO A 4 7.657 -0.080 8.156 1.00 52.23 H new ATOM 0 HD2 PRO A 4 8.472 0.188 5.571 1.00 31.31 H new ATOM 0 HD3 PRO A 4 6.817 -0.229 5.970 1.00 31.31 H new ATOM 75 N GLY A 5 7.453 5.132 7.013 1.00 65.11 N ATOM 76 CA GLY A 5 8.350 6.272 7.073 1.00 73.33 C ATOM 77 C GLY A 5 8.337 7.087 5.795 1.00 13.20 C ATOM 78 O GLY A 5 8.710 8.260 5.795 1.00 41.41 O ATOM 0 H GLY A 5 6.476 5.344 7.218 1.00 65.11 H new ATOM 0 HA2 GLY A 5 8.067 6.910 7.910 1.00 73.33 H new ATOM 0 HA3 GLY A 5 9.364 5.923 7.267 1.00 73.33 H new ATOM 82 N PHE A 6 7.907 6.465 4.702 1.00 1.12 N ATOM 83 CA PHE A 6 7.850 7.140 3.411 1.00 55.11 C ATOM 84 C PHE A 6 6.581 7.980 3.292 1.00 31.41 C ATOM 85 O PHE A 6 5.516 7.585 3.766 1.00 74.42 O ATOM 86 CB PHE A 6 7.906 6.118 2.274 1.00 22.40 C ATOM 87 CG PHE A 6 9.101 6.282 1.379 1.00 41.11 C ATOM 88 CD1 PHE A 6 9.129 7.276 0.414 1.00 10.01 C ATOM 89 CD2 PHE A 6 10.196 5.442 1.502 1.00 3.21 C ATOM 90 CE1 PHE A 6 10.227 7.430 -0.411 1.00 41.31 C ATOM 91 CE2 PHE A 6 11.297 5.592 0.680 1.00 23.02 C ATOM 92 CZ PHE A 6 11.312 6.586 -0.278 1.00 42.43 C ATOM 0 H PHE A 6 7.593 5.495 4.685 1.00 1.12 H new ATOM 0 HA PHE A 6 8.712 7.803 3.338 1.00 55.11 H new ATOM 0 HB2 PHE A 6 7.915 5.114 2.699 1.00 22.40 H new ATOM 0 HB3 PHE A 6 6.999 6.203 1.675 1.00 22.40 H new ATOM 0 HD1 PHE A 6 8.283 7.938 0.305 1.00 10.01 H new ATOM 0 HD2 PHE A 6 10.189 4.661 2.248 1.00 3.21 H new ATOM 0 HE1 PHE A 6 10.237 8.209 -1.159 1.00 41.31 H new ATOM 0 HE2 PHE A 6 12.145 4.932 0.787 1.00 23.02 H new ATOM 0 HZ PHE A 6 12.171 6.703 -0.922 1.00 42.43 H new ATOM 102 N SER A 7 6.704 9.141 2.657 1.00 61.42 N ATOM 103 CA SER A 7 5.569 10.039 2.479 1.00 22.10 C ATOM 104 C SER A 7 5.435 10.463 1.020 1.00 61.45 C ATOM 105 O SER A 7 6.375 10.369 0.230 1.00 24.23 O ATOM 106 CB SER A 7 5.725 11.274 3.368 1.00 3.11 C ATOM 107 OG SER A 7 4.936 11.162 4.539 1.00 14.54 O ATOM 0 H SER A 7 7.578 9.482 2.257 1.00 61.42 H new ATOM 0 HA SER A 7 4.665 9.503 2.768 1.00 22.10 H new ATOM 0 HB2 SER A 7 6.773 11.399 3.642 1.00 3.11 H new ATOM 0 HB3 SER A 7 5.433 12.165 2.813 1.00 3.11 H new ATOM 0 HG SER A 7 5.055 11.963 5.091 1.00 14.54 H new ATOM 113 N PRO A 8 4.237 10.940 0.651 1.00 43.53 N ATOM 114 CA PRO A 8 3.950 11.389 -0.715 1.00 63.11 C ATOM 115 C PRO A 8 4.683 12.679 -1.068 1.00 32.13 C ATOM 116 O PRO A 8 4.816 13.576 -0.235 1.00 51.44 O ATOM 117 CB PRO A 8 2.437 11.620 -0.702 1.00 61.41 C ATOM 118 CG PRO A 8 2.109 11.900 0.724 1.00 71.41 C ATOM 119 CD PRO A 8 3.071 11.080 1.539 1.00 41.42 C ATOM 0 HA PRO A 8 4.278 10.664 -1.459 1.00 63.11 H new ATOM 0 HB2 PRO A 8 2.159 12.456 -1.344 1.00 61.41 H new ATOM 0 HB3 PRO A 8 1.900 10.745 -1.067 1.00 61.41 H new ATOM 0 HG2 PRO A 8 2.214 12.962 0.947 1.00 71.41 H new ATOM 0 HG3 PRO A 8 1.077 11.628 0.948 1.00 71.41 H new ATOM 0 HD2 PRO A 8 3.334 11.579 2.472 1.00 41.42 H new ATOM 0 HD3 PRO A 8 2.649 10.111 1.804 1.00 41.42 H new ATOM 127 N PHE A 9 5.156 12.766 -2.306 1.00 61.44 N ATOM 128 CA PHE A 9 5.876 13.946 -2.769 1.00 0.51 C ATOM 129 C PHE A 9 6.062 13.912 -4.283 1.00 23.50 C ATOM 130 O PHE A 9 6.860 13.131 -4.802 1.00 11.42 O ATOM 131 CB PHE A 9 7.238 14.043 -2.078 1.00 70.42 C ATOM 132 CG PHE A 9 7.930 15.358 -2.297 1.00 73.34 C ATOM 133 CD1 PHE A 9 8.671 15.583 -3.446 1.00 74.23 C ATOM 134 CD2 PHE A 9 7.840 16.369 -1.354 1.00 75.50 C ATOM 135 CE1 PHE A 9 9.308 16.792 -3.651 1.00 61.03 C ATOM 136 CE2 PHE A 9 8.474 17.580 -1.554 1.00 25.23 C ATOM 137 CZ PHE A 9 9.211 17.791 -2.703 1.00 53.31 C ATOM 0 H PHE A 9 5.054 12.033 -3.008 1.00 61.44 H new ATOM 0 HA PHE A 9 5.284 14.825 -2.514 1.00 0.51 H new ATOM 0 HB2 PHE A 9 7.105 13.885 -1.008 1.00 70.42 H new ATOM 0 HB3 PHE A 9 7.879 13.240 -2.441 1.00 70.42 H new ATOM 0 HD1 PHE A 9 8.752 14.804 -4.190 1.00 74.23 H new ATOM 0 HD2 PHE A 9 7.268 16.209 -0.452 1.00 75.50 H new ATOM 0 HE1 PHE A 9 9.881 16.955 -4.552 1.00 61.03 H new ATOM 0 HE2 PHE A 9 8.393 18.361 -0.813 1.00 25.23 H new ATOM 0 HZ PHE A 9 9.710 18.736 -2.860 1.00 53.31 H new TER 147 PHE A 9