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+ 141:sc= 0.00768 (180deg=-0.185) 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 8.126 4.642 2.317 1.00 1.00 N ATOM 2 CA LYS A 1 7.568 3.924 1.153 1.00 1.00 C ATOM 3 C LYS A 1 6.487 2.951 1.595 1.00 1.00 C ATOM 4 O LYS A 1 6.486 2.494 2.739 1.00 1.00 O ATOM 5 CB LYS A 1 8.671 3.185 0.396 1.00 1.00 C ATOM 6 CG LYS A 1 9.455 2.194 1.239 1.00 1.00 C ATOM 7 CD LYS A 1 10.575 1.560 0.441 1.00 1.00 C ATOM 8 CE LYS A 1 11.329 0.549 1.278 1.00 1.00 C ATOM 9 NZ LYS A 1 12.420 -0.099 0.514 1.00 1.00 N ATOM 0 H1 LYS A 1 9.153 4.751 2.198 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.684 5.581 2.390 1.00 1.00 H new ATOM 0 H3 LYS A 1 7.934 4.100 3.184 1.00 1.00 H new ATOM 0 HA LYS A 1 7.121 4.657 0.482 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.225 2.655 -0.445 1.00 1.00 H new ATOM 0 HB3 LYS A 1 9.363 3.917 -0.020 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.868 2.701 2.111 1.00 1.00 H new ATOM 0 HG3 LYS A 1 8.785 1.418 1.610 1.00 1.00 H new ATOM 0 HD2 LYS A 1 10.166 1.073 -0.444 1.00 1.00 H new ATOM 0 HD3 LYS A 1 11.260 2.332 0.091 1.00 1.00 H new ATOM 0 HE2 LYS A 1 11.745 1.043 2.156 1.00 1.00 H new ATOM 0 HE3 LYS A 1 10.637 -0.212 1.638 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 12.911 -0.784 1.123 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 12.021 -0.592 -0.310 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 13.095 0.624 0.192 1.00 1.00 H new ATOM 25 N ARG A 2 5.556 2.662 0.697 1.00 1.00 N ATOM 26 CA ARG A 2 4.474 1.735 0.999 1.00 1.00 C ATOM 27 C ARG A 2 4.903 0.299 0.716 1.00 1.00 C ATOM 28 O ARG A 2 5.622 0.043 -0.254 1.00 1.00 O ATOM 29 CB ARG A 2 3.218 2.073 0.190 1.00 1.00 C ATOM 30 CG ARG A 2 2.576 3.397 0.567 1.00 1.00 C ATOM 31 CD ARG A 2 1.275 3.623 -0.190 1.00 1.00 C ATOM 32 NE ARG A 2 0.656 4.902 0.159 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.651 5.151 0.067 1.00 1.00 C ATOM 34 NH1 ARG A 2 -1.477 4.221 -0.401 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.139 6.330 0.432 1.00 1.00 N ATOM 0 H ARG A 2 5.528 3.055 -0.244 1.00 1.00 H new ATOM 0 HA ARG A 2 4.239 1.832 2.059 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.476 2.095 -0.869 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.487 1.276 0.324 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.382 3.416 1.639 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.268 4.212 0.354 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.469 3.594 -1.262 1.00 1.00 H new ATOM 0 HD3 ARG A 2 0.581 2.812 0.030 1.00 1.00 H new ATOM 0 HE ARG A 2 1.262 5.651 0.494 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -1.112 3.314 -0.691 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -2.476 4.414 -0.470 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -0.513 7.054 0.786 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -2.140 6.513 0.359 1.00 1.00 H new ATOM 49 N PRO A 3 4.508 -0.644 1.588 1.00 1.00 N ATOM 50 CA PRO A 3 4.841 -2.060 1.426 1.00 1.00 C ATOM 51 C PRO A 3 4.161 -2.668 0.201 1.00 1.00 C ATOM 52 O PRO A 3 3.062 -2.257 -0.179 1.00 1.00 O ATOM 53 CB PRO A 3 4.318 -2.715 2.717 1.00 1.00 C ATOM 54 CG PRO A 3 4.099 -1.585 3.665 1.00 1.00 C ATOM 55 CD PRO A 3 3.749 -0.396 2.818 1.00 1.00 C ATOM 0 HA PRO A 3 5.909 -2.212 1.271 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.393 -3.262 2.535 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.038 -3.430 3.116 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.297 -1.814 4.366 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.994 -1.393 4.256 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.677 -0.335 2.628 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.042 0.540 3.293 1.00 1.00 H new ATOM 63 N PRO A 4 4.830 -3.617 -0.461 1.00 1.00 N ATOM 64 CA PRO A 4 4.273 -4.301 -1.629 1.00 1.00 C ATOM 65 C PRO A 4 2.965 -5.019 -1.299 1.00 1.00 C ATOM 66 O PRO A 4 2.807 -5.587 -0.215 1.00 1.00 O ATOM 67 CB PRO A 4 5.356 -5.312 -2.008 1.00 1.00 C ATOM 68 CG PRO A 4 6.610 -4.784 -1.390 1.00 1.00 C ATOM 69 CD PRO A 4 6.175 -4.107 -0.125 1.00 1.00 C ATOM 0 HA PRO A 4 4.029 -3.605 -2.432 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.118 -6.306 -1.630 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.455 -5.398 -3.090 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.315 -5.589 -1.183 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.113 -4.084 -2.058 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.154 -4.799 0.717 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.845 -3.292 0.148 1.00 1.00 H new ATOM 77 N GLY A 5 2.034 -4.998 -2.246 1.00 1.00 N ATOM 78 CA GLY A 5 0.745 -5.626 -2.048 1.00 1.00 C ATOM 79 C GLY A 5 -0.348 -4.601 -1.833 1.00 1.00 C ATOM 80 O GLY A 5 -1.528 -4.940 -1.809 1.00 1.00 O ATOM 0 H GLY A 5 2.153 -4.552 -3.156 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.502 -6.241 -2.915 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.793 -6.293 -1.187 1.00 1.00 H new ATOM 84 N PHE A 6 0.055 -3.347 -1.671 1.00 1.00 N ATOM 85 CA PHE A 6 -0.885 -2.254 -1.507 1.00 1.00 C ATOM 86 C PHE A 6 -1.069 -1.514 -2.826 1.00 1.00 C ATOM 87 O PHE A 6 -0.131 -0.906 -3.348 1.00 1.00 O ATOM 88 CB PHE A 6 -0.418 -1.278 -0.421 1.00 1.00 C ATOM 89 CG PHE A 6 -0.588 -1.806 0.974 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.523 -2.038 1.764 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.843 -2.095 1.483 1.00 1.00 C ATOM 92 CE1 PHE A 6 0.388 -2.531 3.045 1.00 1.00 C ATOM 93 CE2 PHE A 6 -1.986 -2.585 2.764 1.00 1.00 C ATOM 94 CZ PHE A 6 -0.933 -2.753 3.560 1.00 1.00 C ATOM 0 H PHE A 6 1.035 -3.064 -1.650 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.840 -2.678 -1.197 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.633 -1.040 -0.585 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.974 -0.346 -0.518 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.508 -1.831 1.373 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.718 -1.935 0.871 1.00 1.00 H new ATOM 0 HE1 PHE A 6 1.258 -2.745 3.648 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -2.971 -2.837 3.128 1.00 1.00 H new ATOM 0 HZ PHE A 6 -1.072 -3.055 4.588 1.00 1.00 H new ATOM 104 N SER A 7 -2.253 -1.640 -3.397 1.00 1.00 N ATOM 105 CA SER A 7 -2.580 -0.980 -4.651 1.00 1.00 C ATOM 106 C SER A 7 -2.884 0.490 -4.401 1.00 1.00 C ATOM 107 O SER A 7 -3.787 0.813 -3.626 1.00 1.00 O ATOM 108 CB SER A 7 -3.788 -1.665 -5.281 1.00 1.00 C ATOM 109 OG SER A 7 -3.631 -3.074 -5.255 1.00 1.00 O ATOM 0 H SER A 7 -3.012 -2.199 -3.008 1.00 1.00 H new ATOM 0 HA SER A 7 -1.730 -1.050 -5.330 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.694 -1.384 -4.743 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.910 -1.326 -6.310 1.00 1.00 H new ATOM 0 HG SER A 7 -4.415 -3.498 -5.661 1.00 1.00 H new ATOM 115 N PRO A 8 -2.109 1.407 -5.010 1.00 1.00 N ATOM 116 CA PRO A 8 -2.301 2.835 -4.843 1.00 1.00 C ATOM 117 C PRO A 8 -3.408 3.358 -5.744 1.00 1.00 C ATOM 118 O PRO A 8 -3.335 3.266 -6.971 1.00 1.00 O ATOM 119 CB PRO A 8 -0.942 3.437 -5.239 1.00 1.00 C ATOM 120 CG PRO A 8 -0.092 2.286 -5.682 1.00 1.00 C ATOM 121 CD PRO A 8 -1.030 1.144 -5.952 1.00 1.00 C ATOM 0 HA PRO A 8 -2.603 3.097 -3.829 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -1.058 4.167 -6.040 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -0.486 3.957 -4.397 1.00 1.00 H new ATOM 0 HG2 PRO A 8 0.474 2.543 -6.577 1.00 1.00 H new ATOM 0 HG3 PRO A 8 0.633 2.020 -4.912 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -1.381 1.140 -6.984 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -0.558 0.178 -5.772 1.00 1.00 H new ATOM 129 N PHE A 9 -4.409 3.914 -5.099 1.00 1.00 N ATOM 130 CA PHE A 9 -5.569 4.507 -5.761 1.00 1.00 C ATOM 131 C PHE A 9 -6.221 3.524 -6.732 1.00 1.00 C ATOM 132 O PHE A 9 -6.119 3.730 -7.962 1.00 1.00 O ATOM 133 CB PHE A 9 -5.189 5.802 -6.490 1.00 1.00 C ATOM 134 CG PHE A 9 -4.719 6.881 -5.565 1.00 1.00 C ATOM 135 CD1 PHE A 9 -3.576 7.612 -5.838 1.00 1.00 C ATOM 136 CD2 PHE A 9 -5.425 7.151 -4.412 1.00 1.00 C ATOM 137 CE1 PHE A 9 -3.150 8.602 -4.973 1.00 1.00 C ATOM 138 CE2 PHE A 9 -5.008 8.135 -3.547 1.00 1.00 C ATOM 139 CZ PHE A 9 -3.867 8.863 -3.823 1.00 1.00 C ATOM 140 OXT PHE A 9 -6.820 2.535 -6.265 1.00 1.00 O ATOM 0 H PHE A 9 -4.449 3.972 -4.081 1.00 1.00 H new ATOM 0 HA PHE A 9 -6.295 4.749 -4.985 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -4.405 5.587 -7.215 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.051 6.163 -7.051 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -3.012 7.407 -6.736 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -6.315 6.583 -4.186 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -2.259 9.170 -5.196 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -5.574 8.339 -2.650 1.00 1.00 H new ATOM 0 HZ PHE A 9 -3.537 9.633 -3.142 1.00 1.00 H new TER 150 PHE A 9