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+ -135:sc= 0.08 (180deg=-0.364) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0008 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.303 3.750 3.200 1.00 1.00 N ATOM 2 CA LYS A 1 7.662 3.598 1.869 1.00 1.00 C ATOM 3 C LYS A 1 6.417 2.729 1.983 1.00 1.00 C ATOM 4 O LYS A 1 6.106 2.227 3.059 1.00 1.00 O ATOM 5 CB LYS A 1 8.646 2.983 0.876 1.00 1.00 C ATOM 6 CG LYS A 1 9.927 3.783 0.727 1.00 1.00 C ATOM 7 CD LYS A 1 10.877 3.130 -0.257 1.00 1.00 C ATOM 8 CE LYS A 1 12.198 3.881 -0.338 1.00 1.00 C ATOM 9 NZ LYS A 1 13.122 3.279 -1.339 1.00 1.00 N ATOM 0 H1 LYS A 1 8.563 4.746 3.348 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.638 3.452 3.942 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.157 3.159 3.243 1.00 1.00 H new ATOM 0 HA LYS A 1 7.370 4.583 1.506 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.893 1.972 1.199 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.164 2.898 -0.098 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.690 4.792 0.391 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.414 3.876 1.698 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.061 2.099 0.043 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.415 3.097 -1.244 1.00 1.00 H new ATOM 0 HE2 LYS A 1 12.008 4.922 -0.600 1.00 1.00 H new ATOM 0 HE3 LYS A 1 12.675 3.881 0.642 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 14.009 3.821 -1.362 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 13.325 2.294 -1.076 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 12.678 3.302 -2.279 1.00 1.00 H new ATOM 25 N ARG A 2 5.699 2.559 0.876 1.00 1.00 N ATOM 26 CA ARG A 2 4.497 1.740 0.878 1.00 1.00 C ATOM 27 C ARG A 2 4.849 0.278 0.623 1.00 1.00 C ATOM 28 O ARG A 2 5.477 -0.050 -0.382 1.00 1.00 O ATOM 29 CB ARG A 2 3.498 2.244 -0.168 1.00 1.00 C ATOM 30 CG ARG A 2 2.223 1.418 -0.243 1.00 1.00 C ATOM 31 CD ARG A 2 1.190 2.069 -1.149 1.00 1.00 C ATOM 32 NE ARG A 2 0.707 3.333 -0.598 1.00 1.00 N ATOM 33 CZ ARG A 2 0.668 4.481 -1.269 1.00 1.00 C ATOM 34 NH1 ARG A 2 1.102 4.532 -2.525 1.00 1.00 N ATOM 35 NH2 ARG A 2 0.192 5.568 -0.677 1.00 1.00 N ATOM 0 H ARG A 2 5.929 2.975 -0.026 1.00 1.00 H new ATOM 0 HA ARG A 2 4.030 1.817 1.860 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.238 3.278 0.059 1.00 1.00 H new ATOM 0 HB3 ARG A 2 3.979 2.244 -1.146 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.456 0.420 -0.614 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.807 1.297 0.757 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.627 2.244 -2.132 1.00 1.00 H new ATOM 0 HD3 ARG A 2 0.350 1.389 -1.290 1.00 1.00 H new ATOM 0 HE ARG A 2 0.377 3.335 0.367 1.00 1.00 H new ATOM 0 HH11 ARG A 2 1.465 3.691 -2.974 1.00 1.00 H new ATOM 0 HH12 ARG A 2 1.072 5.412 -3.040 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -0.141 5.520 0.286 1.00 1.00 H new ATOM 0 HH22 ARG A 2 0.159 6.452 -1.185 1.00 1.00 H new ATOM 49 N PRO A 3 4.488 -0.605 1.563 1.00 1.00 N ATOM 50 CA PRO A 3 4.761 -2.041 1.456 1.00 1.00 C ATOM 51 C PRO A 3 4.052 -2.676 0.254 1.00 1.00 C ATOM 52 O PRO A 3 2.867 -2.433 0.014 1.00 1.00 O ATOM 53 CB PRO A 3 4.222 -2.614 2.776 1.00 1.00 C ATOM 54 CG PRO A 3 3.271 -1.587 3.293 1.00 1.00 C ATOM 55 CD PRO A 3 3.790 -0.266 2.816 1.00 1.00 C ATOM 0 HA PRO A 3 5.820 -2.245 1.299 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.721 -3.568 2.615 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.030 -2.794 3.485 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.262 -1.767 2.921 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.219 -1.616 4.381 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.982 0.445 2.646 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.465 0.186 3.542 1.00 1.00 H new ATOM 63 N PRO A 4 4.777 -3.488 -0.521 1.00 1.00 N ATOM 64 CA PRO A 4 4.237 -4.142 -1.716 1.00 1.00 C ATOM 65 C PRO A 4 3.165 -5.177 -1.382 1.00 1.00 C ATOM 66 O PRO A 4 3.376 -6.070 -0.550 1.00 1.00 O ATOM 67 CB PRO A 4 5.458 -4.821 -2.353 1.00 1.00 C ATOM 68 CG PRO A 4 6.649 -4.237 -1.664 1.00 1.00 C ATOM 69 CD PRO A 4 6.183 -3.833 -0.298 1.00 1.00 C ATOM 0 HA PRO A 4 3.746 -3.426 -2.375 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.419 -5.902 -2.219 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.495 -4.634 -3.426 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.458 -4.965 -1.600 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.035 -3.379 -2.214 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.291 -4.644 0.422 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.750 -2.986 0.089 1.00 1.00 H new ATOM 77 N GLY A 5 2.020 -5.059 -2.039 1.00 1.00 N ATOM 78 CA GLY A 5 0.928 -5.981 -1.815 1.00 1.00 C ATOM 79 C GLY A 5 -0.205 -5.363 -1.029 1.00 1.00 C ATOM 80 O GLY A 5 -1.200 -6.024 -0.739 1.00 1.00 O ATOM 0 H GLY A 5 1.828 -4.333 -2.730 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.550 -6.330 -2.776 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.300 -6.856 -1.282 1.00 1.00 H new ATOM 84 N PHE A 6 -0.060 -4.096 -0.685 1.00 1.00 N ATOM 85 CA PHE A 6 -1.097 -3.383 0.036 1.00 1.00 C ATOM 86 C PHE A 6 -1.706 -2.294 -0.841 1.00 1.00 C ATOM 87 O PHE A 6 -1.049 -1.785 -1.750 1.00 1.00 O ATOM 88 CB PHE A 6 -0.540 -2.798 1.333 1.00 1.00 C ATOM 89 CG PHE A 6 -0.253 -3.849 2.366 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.042 -4.110 2.779 1.00 1.00 C ATOM 91 CD2 PHE A 6 -1.288 -4.586 2.919 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.302 -5.086 3.726 1.00 1.00 C ATOM 93 CE2 PHE A 6 -1.037 -5.561 3.866 1.00 1.00 C ATOM 94 CZ PHE A 6 0.258 -5.812 4.269 1.00 1.00 C ATOM 0 H PHE A 6 0.768 -3.539 -0.894 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.888 -4.087 0.296 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.376 -2.249 1.115 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -1.253 -2.080 1.739 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.860 -3.545 2.357 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -2.304 -4.396 2.606 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.317 -5.280 4.040 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.854 -6.126 4.290 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.456 -6.575 5.008 1.00 1.00 H new ATOM 104 N SER A 7 -2.971 -1.975 -0.586 1.00 1.00 N ATOM 105 CA SER A 7 -3.704 -0.985 -1.362 1.00 1.00 C ATOM 106 C SER A 7 -3.007 0.375 -1.353 1.00 1.00 C ATOM 107 O SER A 7 -2.615 0.871 -0.296 1.00 1.00 O ATOM 108 CB SER A 7 -5.110 -0.841 -0.792 1.00 1.00 C ATOM 109 OG SER A 7 -5.722 -2.110 -0.628 1.00 1.00 O ATOM 0 H SER A 7 -3.516 -2.397 0.166 1.00 1.00 H new ATOM 0 HA SER A 7 -3.746 -1.330 -2.395 1.00 1.00 H new ATOM 0 HB2 SER A 7 -5.067 -0.327 0.168 1.00 1.00 H new ATOM 0 HB3 SER A 7 -5.715 -0.224 -1.457 1.00 1.00 H new ATOM 0 HG SER A 7 -6.623 -1.994 -0.259 1.00 1.00 H new ATOM 115 N PRO A 8 -2.830 0.992 -2.535 1.00 1.00 N ATOM 116 CA PRO A 8 -2.219 2.297 -2.657 1.00 1.00 C ATOM 117 C PRO A 8 -3.228 3.402 -2.394 1.00 1.00 C ATOM 118 O PRO A 8 -4.273 3.487 -3.045 1.00 1.00 O ATOM 119 CB PRO A 8 -1.739 2.340 -4.120 1.00 1.00 C ATOM 120 CG PRO A 8 -2.224 1.068 -4.752 1.00 1.00 C ATOM 121 CD PRO A 8 -3.281 0.523 -3.833 1.00 1.00 C ATOM 0 HA PRO A 8 -1.414 2.450 -1.938 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -2.142 3.211 -4.637 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -0.653 2.412 -4.172 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -2.631 1.257 -5.745 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -1.407 0.356 -4.872 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -4.272 0.903 -4.081 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -3.337 -0.565 -3.876 1.00 1.00 H new ATOM 129 N PHE A 9 -2.924 4.212 -1.410 1.00 1.00 N ATOM 130 CA PHE A 9 -3.755 5.350 -1.054 1.00 1.00 C ATOM 131 C PHE A 9 -2.998 6.645 -1.291 1.00 1.00 C ATOM 132 O PHE A 9 -2.336 7.122 -0.347 1.00 1.00 O ATOM 133 CB PHE A 9 -4.204 5.255 0.400 1.00 1.00 C ATOM 134 CG PHE A 9 -5.233 4.205 0.604 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.491 4.357 0.054 1.00 1.00 C ATOM 136 CD2 PHE A 9 -4.949 3.066 1.328 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.452 3.393 0.226 1.00 1.00 C ATOM 138 CE2 PHE A 9 -5.909 2.093 1.506 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.164 2.258 0.955 1.00 1.00 C ATOM 140 OXT PHE A 9 -3.044 7.166 -2.423 1.00 1.00 O ATOM 0 H PHE A 9 -2.093 4.106 -0.828 1.00 1.00 H new ATOM 0 HA PHE A 9 -4.643 5.341 -1.686 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -3.341 5.043 1.031 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -4.603 6.218 0.719 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.721 5.244 -0.518 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -3.967 2.935 1.759 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.432 3.523 -0.209 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -5.680 1.204 2.075 1.00 1.00 H new ATOM 0 HZ PHE A 9 -7.920 1.499 1.095 1.00 1.00 H new TER 150 PHE A 9