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+ -123:sc= 0.18 (180deg=-0.102) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00715 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.639 3.213 2.964 1.00 1.00 N ATOM 2 CA LYS A 1 7.662 3.570 1.913 1.00 1.00 C ATOM 3 C LYS A 1 6.481 2.611 1.981 1.00 1.00 C ATOM 4 O LYS A 1 6.376 1.825 2.925 1.00 1.00 O ATOM 5 CB LYS A 1 8.326 3.507 0.528 1.00 1.00 C ATOM 6 CG LYS A 1 9.429 4.537 0.317 1.00 1.00 C ATOM 7 CD LYS A 1 8.888 5.957 0.357 1.00 1.00 C ATOM 8 CE LYS A 1 9.991 6.979 0.112 1.00 1.00 C ATOM 9 NZ LYS A 1 9.483 8.376 0.155 1.00 1.00 N ATOM 0 H1 LYS A 1 8.804 4.036 3.579 1.00 1.00 H new ATOM 0 H2 LYS A 1 8.266 2.426 3.532 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.536 2.926 2.522 1.00 1.00 H new ATOM 0 HA LYS A 1 7.308 4.588 2.075 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.742 2.510 0.382 1.00 1.00 H new ATOM 0 HB3 LYS A 1 7.561 3.648 -0.236 1.00 1.00 H new ATOM 0 HG2 LYS A 1 10.191 4.416 1.087 1.00 1.00 H new ATOM 0 HG3 LYS A 1 9.914 4.359 -0.643 1.00 1.00 H new ATOM 0 HD2 LYS A 1 8.109 6.073 -0.397 1.00 1.00 H new ATOM 0 HD3 LYS A 1 8.425 6.144 1.326 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.772 6.855 0.862 1.00 1.00 H new ATOM 0 HE3 LYS A 1 10.449 6.791 -0.859 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 10.268 9.036 -0.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 8.756 8.504 -0.578 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 9.069 8.566 1.090 1.00 1.00 H new ATOM 25 N ARG A 2 5.592 2.679 0.999 1.00 1.00 N ATOM 26 CA ARG A 2 4.428 1.799 0.961 1.00 1.00 C ATOM 27 C ARG A 2 4.862 0.375 0.622 1.00 1.00 C ATOM 28 O ARG A 2 5.523 0.147 -0.392 1.00 1.00 O ATOM 29 CB ARG A 2 3.408 2.309 -0.062 1.00 1.00 C ATOM 30 CG ARG A 2 2.182 1.420 -0.217 1.00 1.00 C ATOM 31 CD ARG A 2 1.100 2.089 -1.053 1.00 1.00 C ATOM 32 NE ARG A 2 0.536 3.253 -0.370 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.767 3.466 -0.208 1.00 1.00 C ATOM 34 NH1 ARG A 2 -1.655 2.670 -0.791 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.186 4.494 0.516 1.00 1.00 N ATOM 0 H ARG A 2 5.653 3.333 0.218 1.00 1.00 H new ATOM 0 HA ARG A 2 3.955 1.796 1.943 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.084 3.308 0.231 1.00 1.00 H new ATOM 0 HB3 ARG A 2 3.898 2.405 -1.031 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.472 0.479 -0.684 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.782 1.177 0.768 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.518 2.396 -2.012 1.00 1.00 H new ATOM 0 HD3 ARG A 2 0.307 1.371 -1.265 1.00 1.00 H new ATOM 0 HE ARG A 2 1.183 3.946 0.006 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -1.340 1.890 -1.367 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -2.653 2.839 -0.663 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -0.509 5.122 0.949 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -2.185 4.657 0.640 1.00 1.00 H new ATOM 49 N PRO A 3 4.542 -0.587 1.496 1.00 1.00 N ATOM 50 CA PRO A 3 4.920 -1.992 1.312 1.00 1.00 C ATOM 51 C PRO A 3 4.204 -2.655 0.135 1.00 1.00 C ATOM 52 O PRO A 3 3.122 -2.224 -0.273 1.00 1.00 O ATOM 53 CB PRO A 3 4.512 -2.650 2.635 1.00 1.00 C ATOM 54 CG PRO A 3 3.458 -1.760 3.198 1.00 1.00 C ATOM 55 CD PRO A 3 3.803 -0.370 2.749 1.00 1.00 C ATOM 0 HA PRO A 3 5.980 -2.094 1.078 1.00 1.00 H new ATOM 0 HB2 PRO A 3 4.132 -3.659 2.474 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.361 -2.734 3.313 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.470 -2.051 2.840 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.435 -1.824 4.286 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.909 0.233 2.589 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.411 0.151 3.488 1.00 1.00 H new ATOM 63 N PRO A 4 4.822 -3.704 -0.436 1.00 1.00 N ATOM 64 CA PRO A 4 4.263 -4.447 -1.571 1.00 1.00 C ATOM 65 C PRO A 4 2.886 -5.026 -1.259 1.00 1.00 C ATOM 66 O PRO A 4 2.606 -5.418 -0.122 1.00 1.00 O ATOM 67 CB PRO A 4 5.279 -5.569 -1.813 1.00 1.00 C ATOM 68 CG PRO A 4 6.543 -5.080 -1.204 1.00 1.00 C ATOM 69 CD PRO A 4 6.132 -4.236 -0.029 1.00 1.00 C ATOM 0 HA PRO A 4 4.113 -3.806 -2.440 1.00 1.00 H new ATOM 0 HB2 PRO A 4 4.954 -6.502 -1.353 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.404 -5.766 -2.878 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.172 -5.912 -0.887 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.122 -4.497 -1.920 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.060 -4.826 0.885 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.849 -3.437 0.163 1.00 1.00 H new ATOM 77 N GLY A 5 2.026 -5.054 -2.268 1.00 1.00 N ATOM 78 CA GLY A 5 0.681 -5.566 -2.093 1.00 1.00 C ATOM 79 C GLY A 5 -0.343 -4.458 -2.013 1.00 1.00 C ATOM 80 O GLY A 5 -1.542 -4.681 -2.195 1.00 1.00 O ATOM 0 H GLY A 5 2.238 -4.729 -3.211 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.435 -6.228 -2.923 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.637 -6.166 -1.184 1.00 1.00 H new ATOM 84 N PHE A 6 0.132 -3.259 -1.719 1.00 1.00 N ATOM 85 CA PHE A 6 -0.731 -2.097 -1.619 1.00 1.00 C ATOM 86 C PHE A 6 -0.596 -1.232 -2.866 1.00 1.00 C ATOM 87 O PHE A 6 0.493 -0.747 -3.176 1.00 1.00 O ATOM 88 CB PHE A 6 -0.404 -1.289 -0.362 1.00 1.00 C ATOM 89 CG PHE A 6 -0.717 -2.028 0.898 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.288 -2.398 1.774 1.00 1.00 C ATOM 91 CD2 PHE A 6 -2.025 -2.358 1.200 1.00 1.00 C ATOM 92 CE1 PHE A 6 -0.010 -3.088 2.932 1.00 1.00 C ATOM 93 CE2 PHE A 6 -2.329 -3.044 2.353 1.00 1.00 C ATOM 94 CZ PHE A 6 -1.322 -3.411 3.221 1.00 1.00 C ATOM 0 H PHE A 6 1.118 -3.066 -1.545 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.764 -2.437 -1.543 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.654 -1.025 -0.370 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.966 -0.355 -0.379 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.314 -2.145 1.550 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.817 -2.074 0.523 1.00 1.00 H new ATOM 0 HE1 PHE A 6 0.780 -3.375 3.610 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -3.355 -3.295 2.578 1.00 1.00 H new ATOM 0 HZ PHE A 6 -1.559 -3.951 4.126 1.00 1.00 H new ATOM 104 N SER A 7 -1.702 -1.064 -3.578 1.00 1.00 N ATOM 105 CA SER A 7 -1.726 -0.299 -4.816 1.00 1.00 C ATOM 106 C SER A 7 -1.414 1.178 -4.578 1.00 1.00 C ATOM 107 O SER A 7 -2.066 1.834 -3.764 1.00 1.00 O ATOM 108 CB SER A 7 -3.107 -0.425 -5.449 1.00 1.00 C ATOM 109 OG SER A 7 -3.547 -1.776 -5.427 1.00 1.00 O ATOM 0 H SER A 7 -2.607 -1.454 -3.314 1.00 1.00 H new ATOM 0 HA SER A 7 -0.959 -0.700 -5.478 1.00 1.00 H new ATOM 0 HB2 SER A 7 -3.818 0.203 -4.912 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.076 -0.064 -6.477 1.00 1.00 H new ATOM 0 HG SER A 7 -4.436 -1.837 -5.836 1.00 1.00 H new ATOM 115 N PRO A 8 -0.359 1.695 -5.219 1.00 1.00 N ATOM 116 CA PRO A 8 0.012 3.091 -5.149 1.00 1.00 C ATOM 117 C PRO A 8 -0.801 3.894 -6.152 1.00 1.00 C ATOM 118 O PRO A 8 -0.812 3.593 -7.347 1.00 1.00 O ATOM 119 CB PRO A 8 1.504 3.099 -5.518 1.00 1.00 C ATOM 120 CG PRO A 8 1.834 1.693 -5.921 1.00 1.00 C ATOM 121 CD PRO A 8 0.525 0.989 -6.127 1.00 1.00 C ATOM 0 HA PRO A 8 -0.173 3.536 -4.171 1.00 1.00 H new ATOM 0 HB2 PRO A 8 1.701 3.796 -6.333 1.00 1.00 H new ATOM 0 HB3 PRO A 8 2.114 3.417 -4.672 1.00 1.00 H new ATOM 0 HG2 PRO A 8 2.429 1.681 -6.834 1.00 1.00 H new ATOM 0 HG3 PRO A 8 2.424 1.197 -5.150 1.00 1.00 H new ATOM 0 HD2 PRO A 8 0.185 1.059 -7.160 1.00 1.00 H new ATOM 0 HD3 PRO A 8 0.592 -0.072 -5.885 1.00 1.00 H new ATOM 129 N PHE A 9 -1.514 4.871 -5.649 1.00 1.00 N ATOM 130 CA PHE A 9 -2.351 5.719 -6.484 1.00 1.00 C ATOM 131 C PHE A 9 -1.511 6.656 -7.345 1.00 1.00 C ATOM 132 O PHE A 9 -1.164 7.753 -6.869 1.00 1.00 O ATOM 133 CB PHE A 9 -3.339 6.510 -5.628 1.00 1.00 C ATOM 134 CG PHE A 9 -4.401 5.648 -5.029 1.00 1.00 C ATOM 135 CD1 PHE A 9 -5.260 4.937 -5.844 1.00 1.00 C ATOM 136 CD2 PHE A 9 -4.541 5.542 -3.658 1.00 1.00 C ATOM 137 CE1 PHE A 9 -6.240 4.137 -5.306 1.00 1.00 C ATOM 138 CE2 PHE A 9 -5.523 4.743 -3.110 1.00 1.00 C ATOM 139 CZ PHE A 9 -6.376 4.039 -3.937 1.00 1.00 C ATOM 140 OXT PHE A 9 -1.193 6.284 -8.497 1.00 1.00 O ATOM 0 H PHE A 9 -1.536 5.106 -4.657 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.916 5.072 -7.155 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.797 7.018 -4.831 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -3.806 7.283 -6.239 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -5.161 5.010 -6.917 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -3.875 6.091 -3.009 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -6.903 3.585 -5.955 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -5.624 4.668 -2.037 1.00 1.00 H new ATOM 0 HZ PHE A 9 -7.147 3.413 -3.513 1.00 1.00 H new TER 150 PHE A 9