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= 0.0113 (180deg=-0.417) 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 8.175 3.679 3.327 1.00 1.00 N ATOM 2 CA LYS A 1 7.503 3.665 2.008 1.00 1.00 C ATOM 3 C LYS A 1 6.334 2.691 2.039 1.00 1.00 C ATOM 4 O LYS A 1 6.151 1.965 3.024 1.00 1.00 O ATOM 5 CB LYS A 1 8.493 3.263 0.912 1.00 1.00 C ATOM 6 CG LYS A 1 9.757 4.107 0.889 1.00 1.00 C ATOM 7 CD LYS A 1 10.727 3.639 -0.184 1.00 1.00 C ATOM 8 CE LYS A 1 10.255 4.008 -1.579 1.00 1.00 C ATOM 9 NZ LYS A 1 11.180 3.508 -2.633 1.00 1.00 N ATOM 0 H1 LYS A 1 8.457 4.652 3.563 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.522 3.322 4.053 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.019 3.073 3.293 1.00 1.00 H new ATOM 0 HA LYS A 1 7.130 4.666 1.789 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.768 2.217 1.049 1.00 1.00 H new ATOM 0 HB3 LYS A 1 7.999 3.338 -0.057 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.495 5.150 0.712 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.243 4.061 1.864 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.707 4.081 -0.004 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.848 2.558 -0.117 1.00 1.00 H new ATOM 0 HE2 LYS A 1 9.260 3.596 -1.745 1.00 1.00 H new ATOM 0 HE3 LYS A 1 10.169 5.092 -1.657 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 10.820 3.782 -3.569 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 12.124 3.921 -2.491 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 11.243 2.471 -2.576 1.00 1.00 H new ATOM 25 N ARG A 2 5.537 2.682 0.981 1.00 1.00 N ATOM 26 CA ARG A 2 4.411 1.763 0.906 1.00 1.00 C ATOM 27 C ARG A 2 4.904 0.351 0.629 1.00 1.00 C ATOM 28 O ARG A 2 5.676 0.131 -0.305 1.00 1.00 O ATOM 29 CB ARG A 2 3.406 2.178 -0.170 1.00 1.00 C ATOM 30 CG ARG A 2 2.723 3.507 0.103 1.00 1.00 C ATOM 31 CD ARG A 2 1.537 3.710 -0.830 1.00 1.00 C ATOM 32 NE ARG A 2 0.917 5.024 -0.666 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.399 5.245 -0.718 1.00 1.00 C ATOM 34 NH1 ARG A 2 -1.250 4.231 -0.828 1.00 1.00 N ATOM 35 NH2 ARG A 2 -0.861 6.482 -0.639 1.00 1.00 N ATOM 0 H ARG A 2 5.646 3.293 0.171 1.00 1.00 H new ATOM 0 HA ARG A 2 3.902 1.793 1.869 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.920 2.235 -1.130 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.646 1.402 -0.261 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.386 3.541 1.139 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.437 4.321 -0.027 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.866 3.593 -1.862 1.00 1.00 H new ATOM 0 HD3 ARG A 2 0.794 2.935 -0.643 1.00 1.00 H new ATOM 0 HE ARG A 2 1.529 5.823 -0.501 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -0.900 3.274 -0.873 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -2.254 4.409 -0.867 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -0.213 7.263 -0.539 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -1.865 6.655 -0.678 1.00 1.00 H new ATOM 49 N PRO A 3 4.543 -0.601 1.500 1.00 1.00 N ATOM 50 CA PRO A 3 4.917 -2.009 1.343 1.00 1.00 C ATOM 51 C PRO A 3 4.231 -2.657 0.138 1.00 1.00 C ATOM 52 O PRO A 3 3.169 -2.202 -0.302 1.00 1.00 O ATOM 53 CB PRO A 3 4.436 -2.665 2.650 1.00 1.00 C ATOM 54 CG PRO A 3 4.158 -1.538 3.583 1.00 1.00 C ATOM 55 CD PRO A 3 3.751 -0.383 2.719 1.00 1.00 C ATOM 0 HA PRO A 3 5.986 -2.126 1.165 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.542 -3.265 2.482 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.196 -3.333 3.057 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.367 -1.798 4.286 1.00 1.00 H new ATOM 0 HG3 PRO A 3 5.041 -1.293 4.174 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.681 -0.388 2.513 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.981 0.574 3.187 1.00 1.00 H new ATOM 63 N PRO A 4 4.829 -3.724 -0.415 1.00 1.00 N ATOM 64 CA PRO A 4 4.267 -4.428 -1.567 1.00 1.00 C ATOM 65 C PRO A 4 2.893 -5.031 -1.271 1.00 1.00 C ATOM 66 O PRO A 4 2.631 -5.513 -0.161 1.00 1.00 O ATOM 67 CB PRO A 4 5.285 -5.536 -1.862 1.00 1.00 C ATOM 68 CG PRO A 4 6.088 -5.677 -0.614 1.00 1.00 C ATOM 69 CD PRO A 4 6.099 -4.323 0.030 1.00 1.00 C ATOM 0 HA PRO A 4 4.108 -3.752 -2.407 1.00 1.00 H new ATOM 0 HB2 PRO A 4 4.786 -6.471 -2.116 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.918 -5.273 -2.709 1.00 1.00 H new ATOM 0 HG2 PRO A 4 5.648 -6.421 0.050 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.101 -6.010 -0.838 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.151 -4.395 1.116 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.957 -3.732 -0.291 1.00 1.00 H new ATOM 77 N GLY A 5 2.013 -4.958 -2.254 1.00 1.00 N ATOM 78 CA GLY A 5 0.679 -5.513 -2.110 1.00 1.00 C ATOM 79 C GLY A 5 -0.373 -4.444 -1.923 1.00 1.00 C ATOM 80 O GLY A 5 -1.563 -4.682 -2.132 1.00 1.00 O ATOM 0 H GLY A 5 2.197 -4.522 -3.157 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.438 -6.106 -2.992 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.660 -6.190 -1.256 1.00 1.00 H new ATOM 84 N PHE A 6 0.067 -3.251 -1.570 1.00 1.00 N ATOM 85 CA PHE A 6 -0.848 -2.137 -1.376 1.00 1.00 C ATOM 86 C PHE A 6 -1.038 -1.362 -2.676 1.00 1.00 C ATOM 87 O PHE A 6 -0.082 -0.838 -3.246 1.00 1.00 O ATOM 88 CB PHE A 6 -0.359 -1.216 -0.262 1.00 1.00 C ATOM 89 CG PHE A 6 -0.468 -1.839 1.099 1.00 1.00 C ATOM 90 CD1 PHE A 6 0.662 -2.108 1.848 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.709 -2.166 1.624 1.00 1.00 C ATOM 92 CE1 PHE A 6 0.558 -2.683 3.099 1.00 1.00 C ATOM 93 CE2 PHE A 6 -1.820 -2.742 2.875 1.00 1.00 C ATOM 94 CZ PHE A 6 -0.683 -3.004 3.613 1.00 1.00 C ATOM 0 H PHE A 6 1.049 -3.026 -1.412 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.815 -2.542 -1.077 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.680 -0.946 -0.450 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.937 -0.292 -0.281 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.637 -1.866 1.451 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.601 -1.968 1.048 1.00 1.00 H new ATOM 0 HE1 PHE A 6 1.449 -2.882 3.677 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -2.793 -2.987 3.274 1.00 1.00 H new ATOM 0 HZ PHE A 6 -0.764 -3.459 4.589 1.00 1.00 H new ATOM 104 N SER A 7 -2.274 -1.327 -3.158 1.00 1.00 N ATOM 105 CA SER A 7 -2.594 -0.640 -4.402 1.00 1.00 C ATOM 106 C SER A 7 -2.863 0.845 -4.154 1.00 1.00 C ATOM 107 O SER A 7 -3.614 1.196 -3.243 1.00 1.00 O ATOM 108 CB SER A 7 -3.829 -1.284 -5.033 1.00 1.00 C ATOM 109 OG SER A 7 -3.765 -2.695 -4.927 1.00 1.00 O ATOM 0 H SER A 7 -3.074 -1.768 -2.704 1.00 1.00 H new ATOM 0 HA SER A 7 -1.741 -0.727 -5.076 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.729 -0.917 -4.540 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.900 -0.996 -6.082 1.00 1.00 H new ATOM 0 HG SER A 7 -4.564 -3.090 -5.334 1.00 1.00 H new ATOM 115 N PRO A 8 -2.220 1.741 -4.921 1.00 1.00 N ATOM 116 CA PRO A 8 -2.449 3.169 -4.816 1.00 1.00 C ATOM 117 C PRO A 8 -3.685 3.559 -5.608 1.00 1.00 C ATOM 118 O PRO A 8 -3.778 3.316 -6.809 1.00 1.00 O ATOM 119 CB PRO A 8 -1.185 3.795 -5.428 1.00 1.00 C ATOM 120 CG PRO A 8 -0.347 2.640 -5.891 1.00 1.00 C ATOM 121 CD PRO A 8 -1.273 1.461 -5.986 1.00 1.00 C ATOM 0 HA PRO A 8 -2.621 3.500 -3.792 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -1.437 4.454 -6.259 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -0.651 4.397 -4.693 1.00 1.00 H new ATOM 0 HG2 PRO A 8 0.111 2.854 -6.857 1.00 1.00 H new ATOM 0 HG3 PRO A 8 0.464 2.442 -5.190 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -1.759 1.400 -6.960 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -0.750 0.517 -5.831 1.00 1.00 H new ATOM 129 N PHE A 9 -4.637 4.126 -4.921 1.00 1.00 N ATOM 130 CA PHE A 9 -5.884 4.536 -5.540 1.00 1.00 C ATOM 131 C PHE A 9 -5.765 5.946 -6.094 1.00 1.00 C ATOM 132 O PHE A 9 -5.648 6.893 -5.288 1.00 1.00 O ATOM 133 CB PHE A 9 -7.035 4.445 -4.541 1.00 1.00 C ATOM 134 CG PHE A 9 -7.306 3.039 -4.110 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.572 2.076 -5.058 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.291 2.680 -2.775 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.815 0.773 -4.692 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.533 1.373 -2.394 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.797 0.417 -3.357 1.00 1.00 C ATOM 140 OXT PHE A 9 -5.774 6.101 -7.335 1.00 1.00 O ATOM 0 H PHE A 9 -4.580 4.320 -3.921 1.00 1.00 H new ATOM 0 HA PHE A 9 -6.096 3.859 -6.368 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -6.802 5.052 -3.666 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -7.936 4.865 -4.989 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.590 2.348 -6.103 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -7.088 3.428 -2.022 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.020 0.029 -5.447 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -7.516 1.100 -1.349 1.00 1.00 H new ATOM 0 HZ PHE A 9 -7.989 -0.605 -3.067 1.00 1.00 H new TER 150 PHE A 9