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+ -134:sc= 0.0339 (180deg=-0.451) 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 8.516 4.146 2.473 1.00 1.00 N ATOM 2 CA LYS A 1 7.735 3.782 1.267 1.00 1.00 C ATOM 3 C LYS A 1 6.568 2.887 1.659 1.00 1.00 C ATOM 4 O LYS A 1 6.437 2.501 2.823 1.00 1.00 O ATOM 5 CB LYS A 1 8.630 3.064 0.250 1.00 1.00 C ATOM 6 CG LYS A 1 9.823 3.889 -0.213 1.00 1.00 C ATOM 7 CD LYS A 1 10.781 3.064 -1.056 1.00 1.00 C ATOM 8 CE LYS A 1 11.981 3.886 -1.480 1.00 1.00 C ATOM 9 NZ LYS A 1 13.037 3.038 -2.079 1.00 1.00 N ATOM 0 H1 LYS A 1 8.719 5.166 2.461 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.968 3.912 3.325 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.411 3.616 2.480 1.00 1.00 H new ATOM 0 HA LYS A 1 7.349 4.693 0.809 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.992 2.135 0.691 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.030 2.791 -0.618 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.472 4.744 -0.791 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.350 4.286 0.655 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.114 2.195 -0.488 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.263 2.689 -1.939 1.00 1.00 H new ATOM 0 HE2 LYS A 1 11.669 4.643 -2.200 1.00 1.00 H new ATOM 0 HE3 LYS A 1 12.384 4.415 -0.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 13.843 3.633 -2.358 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 13.352 2.332 -1.383 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 12.659 2.553 -2.917 1.00 1.00 H new ATOM 25 N ARG A 2 5.697 2.590 0.707 1.00 1.00 N ATOM 26 CA ARG A 2 4.552 1.732 0.972 1.00 1.00 C ATOM 27 C ARG A 2 4.904 0.273 0.712 1.00 1.00 C ATOM 28 O ARG A 2 5.604 -0.040 -0.248 1.00 1.00 O ATOM 29 CB ARG A 2 3.351 2.156 0.123 1.00 1.00 C ATOM 30 CG ARG A 2 2.811 3.525 0.499 1.00 1.00 C ATOM 31 CD ARG A 2 2.360 3.563 1.947 1.00 1.00 C ATOM 32 NE ARG A 2 1.985 4.908 2.362 1.00 1.00 N ATOM 33 CZ ARG A 2 1.767 5.268 3.626 1.00 1.00 C ATOM 34 NH1 ARG A 2 1.882 4.381 4.607 1.00 1.00 N ATOM 35 NH2 ARG A 2 1.437 6.518 3.914 1.00 1.00 N ATOM 0 H ARG A 2 5.760 2.929 -0.253 1.00 1.00 H new ATOM 0 HA ARG A 2 4.282 1.838 2.023 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.640 2.162 -0.928 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.558 1.416 0.231 1.00 1.00 H new ATOM 0 HG2 ARG A 2 3.581 4.279 0.336 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.974 3.779 -0.151 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.512 2.892 2.081 1.00 1.00 H new ATOM 0 HD3 ARG A 2 3.162 3.195 2.587 1.00 1.00 H new ATOM 0 HE ARG A 2 1.883 5.620 1.639 1.00 1.00 H new ATOM 0 HH11 ARG A 2 2.139 3.417 4.395 1.00 1.00 H new ATOM 0 HH12 ARG A 2 1.714 4.664 5.572 1.00 1.00 H new ATOM 0 HH21 ARG A 2 1.349 7.207 3.167 1.00 1.00 H new ATOM 0 HH22 ARG A 2 1.271 6.791 4.883 1.00 1.00 H new ATOM 49 N PRO A 3 4.475 -0.628 1.608 1.00 1.00 N ATOM 50 CA PRO A 3 4.741 -2.063 1.477 1.00 1.00 C ATOM 51 C PRO A 3 4.015 -2.678 0.285 1.00 1.00 C ATOM 52 O PRO A 3 2.812 -2.476 0.106 1.00 1.00 O ATOM 53 CB PRO A 3 4.206 -2.661 2.787 1.00 1.00 C ATOM 54 CG PRO A 3 4.039 -1.502 3.712 1.00 1.00 C ATOM 55 CD PRO A 3 3.732 -0.320 2.837 1.00 1.00 C ATOM 0 HA PRO A 3 5.800 -2.260 1.308 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.258 -3.175 2.626 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.901 -3.394 3.197 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.232 -1.682 4.423 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.945 -1.333 4.294 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.663 -0.221 2.650 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.064 0.615 3.288 1.00 1.00 H new ATOM 63 N PRO A 4 4.748 -3.418 -0.558 1.00 1.00 N ATOM 64 CA PRO A 4 4.176 -4.075 -1.731 1.00 1.00 C ATOM 65 C PRO A 4 3.141 -5.122 -1.341 1.00 1.00 C ATOM 66 O PRO A 4 3.281 -5.806 -0.324 1.00 1.00 O ATOM 67 CB PRO A 4 5.381 -4.724 -2.417 1.00 1.00 C ATOM 68 CG PRO A 4 6.424 -4.828 -1.356 1.00 1.00 C ATOM 69 CD PRO A 4 6.194 -3.664 -0.435 1.00 1.00 C ATOM 0 HA PRO A 4 3.648 -3.374 -2.378 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.126 -5.706 -2.816 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.730 -4.120 -3.255 1.00 1.00 H new ATOM 0 HG2 PRO A 4 6.342 -5.773 -0.819 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.424 -4.793 -1.787 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.476 -3.900 0.591 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.777 -2.793 -0.733 1.00 1.00 H new ATOM 77 N GLY A 5 2.095 -5.222 -2.138 1.00 1.00 N ATOM 78 CA GLY A 5 1.033 -6.163 -1.853 1.00 1.00 C ATOM 79 C GLY A 5 -0.205 -5.463 -1.339 1.00 1.00 C ATOM 80 O GLY A 5 -1.284 -6.053 -1.261 1.00 1.00 O ATOM 0 H GLY A 5 1.959 -4.666 -2.983 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.788 -6.721 -2.757 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.376 -6.887 -1.114 1.00 1.00 H new ATOM 84 N PHE A 6 -0.036 -4.203 -0.979 1.00 1.00 N ATOM 85 CA PHE A 6 -1.136 -3.382 -0.515 1.00 1.00 C ATOM 86 C PHE A 6 -1.407 -2.288 -1.530 1.00 1.00 C ATOM 87 O PHE A 6 -0.567 -1.411 -1.754 1.00 1.00 O ATOM 88 CB PHE A 6 -0.818 -2.769 0.849 1.00 1.00 C ATOM 89 CG PHE A 6 -0.560 -3.789 1.921 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.674 -3.869 2.551 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.558 -4.669 2.297 1.00 1.00 C ATOM 92 CE1 PHE A 6 0.904 -4.812 3.536 1.00 1.00 C ATOM 93 CE2 PHE A 6 -1.334 -5.614 3.280 1.00 1.00 C ATOM 94 CZ PHE A 6 -0.102 -5.688 3.901 1.00 1.00 C ATOM 0 H PHE A 6 0.864 -3.723 -1.000 1.00 1.00 H new ATOM 0 HA PHE A 6 -2.023 -4.007 -0.406 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.056 -2.125 0.754 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -1.649 -2.134 1.156 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.463 -3.188 2.269 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.524 -4.617 1.817 1.00 1.00 H new ATOM 0 HE1 PHE A 6 1.868 -4.864 4.020 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -2.123 -6.295 3.563 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.075 -6.427 4.668 1.00 1.00 H new ATOM 104 N SER A 7 -2.541 -2.383 -2.198 1.00 1.00 N ATOM 105 CA SER A 7 -2.897 -1.413 -3.216 1.00 1.00 C ATOM 106 C SER A 7 -4.226 -0.744 -2.895 1.00 1.00 C ATOM 107 O SER A 7 -5.166 -1.403 -2.454 1.00 1.00 O ATOM 108 CB SER A 7 -2.976 -2.104 -4.577 1.00 1.00 C ATOM 109 OG SER A 7 -1.781 -2.822 -4.848 1.00 1.00 O ATOM 0 H SER A 7 -3.231 -3.121 -2.054 1.00 1.00 H new ATOM 0 HA SER A 7 -2.128 -0.641 -3.241 1.00 1.00 H new ATOM 0 HB2 SER A 7 -3.827 -2.785 -4.595 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.145 -1.362 -5.357 1.00 1.00 H new ATOM 0 HG SER A 7 -1.853 -3.258 -5.723 1.00 1.00 H new ATOM 115 N PRO A 8 -4.325 0.576 -3.105 1.00 1.00 N ATOM 116 CA PRO A 8 -5.543 1.317 -2.873 1.00 1.00 C ATOM 117 C PRO A 8 -6.491 1.199 -4.059 1.00 1.00 C ATOM 118 O PRO A 8 -6.132 1.503 -5.201 1.00 1.00 O ATOM 119 CB PRO A 8 -5.061 2.771 -2.698 1.00 1.00 C ATOM 120 CG PRO A 8 -3.582 2.748 -2.945 1.00 1.00 C ATOM 121 CD PRO A 8 -3.298 1.452 -3.653 1.00 1.00 C ATOM 0 HA PRO A 8 -6.100 0.949 -2.011 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -5.564 3.436 -3.400 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -5.284 3.138 -1.696 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -3.275 3.599 -3.552 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -3.029 2.809 -2.008 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -3.382 1.551 -4.735 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -2.294 1.084 -3.443 1.00 1.00 H new ATOM 129 N PHE A 9 -7.664 0.693 -3.785 1.00 1.00 N ATOM 130 CA PHE A 9 -8.698 0.550 -4.790 1.00 1.00 C ATOM 131 C PHE A 9 -9.625 1.757 -4.759 1.00 1.00 C ATOM 132 O PHE A 9 -9.556 2.589 -5.686 1.00 1.00 O ATOM 133 CB PHE A 9 -9.480 -0.742 -4.568 1.00 1.00 C ATOM 134 CG PHE A 9 -8.660 -1.960 -4.844 1.00 1.00 C ATOM 135 CD1 PHE A 9 -8.152 -2.206 -6.107 1.00 1.00 C ATOM 136 CD2 PHE A 9 -8.411 -2.867 -3.834 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.407 -3.342 -6.356 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.670 -3.999 -4.073 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.114 -4.197 -5.373 1.00 1.00 C ATOM 140 OXT PHE A 9 -10.398 1.883 -3.790 1.00 1.00 O ATOM 0 H PHE A 9 -7.936 0.366 -2.858 1.00 1.00 H new ATOM 0 HA PHE A 9 -8.231 0.498 -5.774 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -9.838 -0.774 -3.539 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -10.359 -0.746 -5.212 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -8.340 -1.503 -6.905 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -8.803 -2.685 -2.844 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -7.057 -3.541 -7.358 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -7.511 -4.727 -3.291 1.00 1.00 H new ATOM 0 HZ PHE A 9 -6.459 -5.035 -5.561 1.00 1.00 H new TER 150 PHE A 9