USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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+ -118:sc= 0.131 (180deg=-0.00805) 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 8.387 4.141 2.332 1.00 1.00 N ATOM 2 CA LYS A 1 7.422 3.951 1.224 1.00 1.00 C ATOM 3 C LYS A 1 6.324 2.981 1.636 1.00 1.00 C ATOM 4 O LYS A 1 6.270 2.542 2.786 1.00 1.00 O ATOM 5 CB LYS A 1 8.135 3.435 -0.029 1.00 1.00 C ATOM 6 CG LYS A 1 8.683 2.029 0.115 1.00 1.00 C ATOM 7 CD LYS A 1 9.334 1.558 -1.170 1.00 1.00 C ATOM 8 CE LYS A 1 9.726 0.094 -1.082 1.00 1.00 C ATOM 9 NZ LYS A 1 10.382 -0.380 -2.328 1.00 1.00 N ATOM 0 H1 LYS A 1 8.383 5.138 2.628 1.00 1.00 H new ATOM 0 H2 LYS A 1 8.115 3.540 3.136 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.341 3.879 2.010 1.00 1.00 H new ATOM 0 HA LYS A 1 6.971 4.916 0.995 1.00 1.00 H new ATOM 0 HB2 LYS A 1 7.439 3.460 -0.868 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.954 4.111 -0.274 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.411 2.001 0.926 1.00 1.00 H new ATOM 0 HG3 LYS A 1 7.877 1.348 0.388 1.00 1.00 H new ATOM 0 HD2 LYS A 1 8.647 1.704 -2.004 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.218 2.162 -1.376 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.401 -0.051 -0.239 1.00 1.00 H new ATOM 0 HE3 LYS A 1 8.839 -0.508 -0.887 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 10.634 -1.384 -2.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 9.729 -0.266 -3.129 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 11.243 0.177 -2.501 1.00 1.00 H new ATOM 25 N ARG A 2 5.446 2.652 0.700 1.00 1.00 N ATOM 26 CA ARG A 2 4.380 1.709 0.975 1.00 1.00 C ATOM 27 C ARG A 2 4.843 0.293 0.662 1.00 1.00 C ATOM 28 O ARG A 2 5.491 0.064 -0.358 1.00 1.00 O ATOM 29 CB ARG A 2 3.128 2.053 0.171 1.00 1.00 C ATOM 30 CG ARG A 2 2.616 3.455 0.437 1.00 1.00 C ATOM 31 CD ARG A 2 1.107 3.484 0.597 1.00 1.00 C ATOM 32 NE ARG A 2 0.391 3.144 -0.634 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.930 3.281 -0.773 1.00 1.00 C ATOM 34 NH1 ARG A 2 -1.657 3.718 0.247 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.523 2.977 -1.926 1.00 1.00 N ATOM 0 H ARG A 2 5.453 3.023 -0.250 1.00 1.00 H new ATOM 0 HA ARG A 2 4.128 1.771 2.034 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.346 1.948 -0.892 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.343 1.335 0.408 1.00 1.00 H new ATOM 0 HG2 ARG A 2 3.085 3.848 1.339 1.00 1.00 H new ATOM 0 HG3 ARG A 2 2.907 4.110 -0.384 1.00 1.00 H new ATOM 0 HD2 ARG A 2 0.818 2.786 1.383 1.00 1.00 H new ATOM 0 HD3 ARG A 2 0.802 4.478 0.925 1.00 1.00 H new ATOM 0 HE ARG A 2 0.927 2.785 -1.424 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -1.207 3.948 1.133 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -2.666 3.824 0.145 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -0.968 2.637 -2.711 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -2.533 3.084 -2.024 1.00 1.00 H new ATOM 49 N PRO A 3 4.576 -0.653 1.572 1.00 1.00 N ATOM 50 CA PRO A 3 4.956 -2.057 1.394 1.00 1.00 C ATOM 51 C PRO A 3 4.269 -2.691 0.187 1.00 1.00 C ATOM 52 O PRO A 3 3.225 -2.212 -0.269 1.00 1.00 O ATOM 53 CB PRO A 3 4.494 -2.733 2.695 1.00 1.00 C ATOM 54 CG PRO A 3 3.482 -1.809 3.276 1.00 1.00 C ATOM 55 CD PRO A 3 3.902 -0.427 2.860 1.00 1.00 C ATOM 0 HA PRO A 3 6.024 -2.166 1.207 1.00 1.00 H new ATOM 0 HB2 PRO A 3 4.064 -3.715 2.497 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.329 -2.883 3.379 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.483 -2.042 2.907 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.450 -1.898 4.362 1.00 1.00 H new ATOM 0 HD2 PRO A 3 3.046 0.239 2.755 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.572 0.027 3.590 1.00 1.00 H new ATOM 63 N PRO A 4 4.869 -3.762 -0.369 1.00 1.00 N ATOM 64 CA PRO A 4 4.307 -4.468 -1.521 1.00 1.00 C ATOM 65 C PRO A 4 2.858 -4.880 -1.286 1.00 1.00 C ATOM 66 O PRO A 4 2.496 -5.325 -0.194 1.00 1.00 O ATOM 67 CB PRO A 4 5.202 -5.701 -1.658 1.00 1.00 C ATOM 68 CG PRO A 4 6.495 -5.306 -1.028 1.00 1.00 C ATOM 69 CD PRO A 4 6.138 -4.367 0.088 1.00 1.00 C ATOM 0 HA PRO A 4 4.287 -3.845 -2.415 1.00 1.00 H new ATOM 0 HB2 PRO A 4 4.765 -6.564 -1.156 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.339 -5.976 -2.704 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.028 -6.178 -0.649 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.150 -4.822 -1.752 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.014 -4.895 1.034 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.910 -3.613 0.242 1.00 1.00 H new ATOM 77 N GLY A 5 2.039 -4.755 -2.322 1.00 1.00 N ATOM 78 CA GLY A 5 0.632 -5.078 -2.198 1.00 1.00 C ATOM 79 C GLY A 5 -0.228 -3.834 -2.168 1.00 1.00 C ATOM 80 O GLY A 5 -1.457 -3.914 -2.219 1.00 1.00 O ATOM 0 H GLY A 5 2.325 -4.435 -3.247 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.329 -5.710 -3.033 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.470 -5.654 -1.287 1.00 1.00 H new ATOM 84 N PHE A 6 0.421 -2.686 -2.071 1.00 1.00 N ATOM 85 CA PHE A 6 -0.266 -1.409 -2.077 1.00 1.00 C ATOM 86 C PHE A 6 0.153 -0.604 -3.299 1.00 1.00 C ATOM 87 O PHE A 6 1.307 -0.188 -3.413 1.00 1.00 O ATOM 88 CB PHE A 6 0.030 -0.627 -0.797 1.00 1.00 C ATOM 89 CG PHE A 6 -0.500 -1.290 0.445 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.361 -1.725 1.437 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.864 -1.480 0.616 1.00 1.00 C ATOM 92 CE1 PHE A 6 -0.125 -2.337 2.577 1.00 1.00 C ATOM 93 CE2 PHE A 6 -2.356 -2.093 1.755 1.00 1.00 C ATOM 94 CZ PHE A 6 -1.484 -2.522 2.736 1.00 1.00 C ATOM 0 H PHE A 6 1.435 -2.615 -1.986 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.340 -1.591 -2.121 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.108 -0.499 -0.700 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.403 0.370 -0.881 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.425 -1.585 1.319 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.549 -1.146 -0.149 1.00 1.00 H new ATOM 0 HE1 PHE A 6 0.559 -2.671 3.344 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -3.420 -2.236 1.876 1.00 1.00 H new ATOM 0 HZ PHE A 6 -1.864 -3.001 3.626 1.00 1.00 H new ATOM 104 N SER A 7 -0.782 -0.417 -4.219 1.00 1.00 N ATOM 105 CA SER A 7 -0.525 0.313 -5.452 1.00 1.00 C ATOM 106 C SER A 7 -0.145 1.766 -5.158 1.00 1.00 C ATOM 107 O SER A 7 -0.834 2.439 -4.396 1.00 1.00 O ATOM 108 CB SER A 7 -1.773 0.272 -6.334 1.00 1.00 C ATOM 109 OG SER A 7 -2.167 -1.067 -6.599 1.00 1.00 O ATOM 0 H SER A 7 -1.737 -0.765 -4.133 1.00 1.00 H new ATOM 0 HA SER A 7 0.310 -0.159 -5.970 1.00 1.00 H new ATOM 0 HB2 SER A 7 -2.588 0.804 -5.842 1.00 1.00 H new ATOM 0 HB3 SER A 7 -1.576 0.789 -7.273 1.00 1.00 H new ATOM 0 HG SER A 7 -2.968 -1.067 -7.163 1.00 1.00 H new ATOM 115 N PRO A 8 0.981 2.252 -5.704 1.00 1.00 N ATOM 116 CA PRO A 8 1.429 3.621 -5.523 1.00 1.00 C ATOM 117 C PRO A 8 0.739 4.566 -6.493 1.00 1.00 C ATOM 118 O PRO A 8 0.858 4.419 -7.711 1.00 1.00 O ATOM 119 CB PRO A 8 2.943 3.549 -5.811 1.00 1.00 C ATOM 120 CG PRO A 8 3.212 2.142 -6.260 1.00 1.00 C ATOM 121 CD PRO A 8 1.878 1.540 -6.594 1.00 1.00 C ATOM 0 HA PRO A 8 1.200 4.006 -4.529 1.00 1.00 H new ATOM 0 HB2 PRO A 8 3.228 4.266 -6.581 1.00 1.00 H new ATOM 0 HB3 PRO A 8 3.522 3.792 -4.920 1.00 1.00 H new ATOM 0 HG2 PRO A 8 3.871 2.131 -7.128 1.00 1.00 H new ATOM 0 HG3 PRO A 8 3.709 1.572 -5.475 1.00 1.00 H new ATOM 0 HD2 PRO A 8 1.615 1.691 -7.641 1.00 1.00 H new ATOM 0 HD3 PRO A 8 1.861 0.465 -6.413 1.00 1.00 H new ATOM 129 N PHE A 9 0.038 5.532 -5.927 1.00 1.00 N ATOM 130 CA PHE A 9 -0.667 6.562 -6.682 1.00 1.00 C ATOM 131 C PHE A 9 -1.689 5.957 -7.641 1.00 1.00 C ATOM 132 O PHE A 9 -2.728 5.459 -7.163 1.00 1.00 O ATOM 133 CB PHE A 9 0.331 7.439 -7.441 1.00 1.00 C ATOM 134 CG PHE A 9 1.237 8.207 -6.527 1.00 1.00 C ATOM 135 CD1 PHE A 9 2.600 8.190 -6.742 1.00 1.00 C ATOM 136 CD2 PHE A 9 0.734 8.942 -5.466 1.00 1.00 C ATOM 137 CE1 PHE A 9 3.454 8.896 -5.922 1.00 1.00 C ATOM 138 CE2 PHE A 9 1.584 9.651 -4.637 1.00 1.00 C ATOM 139 CZ PHE A 9 2.884 9.628 -4.802 1.00 1.00 C ATOM 140 OXT PHE A 9 -1.459 6.001 -8.869 1.00 1.00 O ATOM 0 H PHE A 9 -0.061 5.628 -4.916 1.00 1.00 H new ATOM 0 HA PHE A 9 -1.213 7.182 -5.971 1.00 1.00 H new ATOM 0 HB2 PHE A 9 0.932 6.812 -8.099 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -0.214 8.137 -8.076 1.00 1.00 H new ATOM 0 HD1 PHE A 9 3.003 7.616 -7.563 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -0.331 8.961 -5.285 1.00 1.00 H new ATOM 0 HE1 PHE A 9 4.518 8.905 -6.106 1.00 1.00 H new ATOM 0 HE2 PHE A 9 1.166 10.239 -3.833 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.528 10.150 -4.110 1.00 1.00 H new TER 150 PHE A 9