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+ 146:sc= 0.0119 (180deg=0) 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 8.155 4.770 1.784 1.00 1.00 N ATOM 2 CA LYS A 1 7.709 3.818 0.742 1.00 1.00 C ATOM 3 C LYS A 1 6.679 2.853 1.323 1.00 1.00 C ATOM 4 O LYS A 1 6.840 2.356 2.442 1.00 1.00 O ATOM 5 CB LYS A 1 8.903 3.031 0.194 1.00 1.00 C ATOM 6 CG LYS A 1 8.559 2.156 -1.006 1.00 1.00 C ATOM 7 CD LYS A 1 9.737 1.299 -1.452 1.00 1.00 C ATOM 8 CE LYS A 1 10.951 2.143 -1.798 1.00 1.00 C ATOM 9 NZ LYS A 1 12.067 1.311 -2.318 1.00 1.00 N ATOM 0 H1 LYS A 1 9.157 5.006 1.633 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.583 5.637 1.730 1.00 1.00 H new ATOM 0 H3 LYS A 1 8.039 4.337 2.722 1.00 1.00 H new ATOM 0 HA LYS A 1 7.254 4.382 -0.072 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.689 3.731 -0.091 1.00 1.00 H new ATOM 0 HB3 LYS A 1 9.308 2.402 0.987 1.00 1.00 H new ATOM 0 HG2 LYS A 1 7.718 1.511 -0.753 1.00 1.00 H new ATOM 0 HG3 LYS A 1 8.238 2.788 -1.834 1.00 1.00 H new ATOM 0 HD2 LYS A 1 9.996 0.597 -0.659 1.00 1.00 H new ATOM 0 HD3 LYS A 1 9.447 0.707 -2.320 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.675 2.889 -2.543 1.00 1.00 H new ATOM 0 HE3 LYS A 1 11.283 2.684 -0.912 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 12.879 1.921 -2.544 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 12.346 0.615 -1.597 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 11.758 0.814 -3.178 1.00 1.00 H new ATOM 25 N ARG A 2 5.619 2.603 0.567 1.00 1.00 N ATOM 26 CA ARG A 2 4.554 1.720 1.012 1.00 1.00 C ATOM 27 C ARG A 2 4.915 0.263 0.747 1.00 1.00 C ATOM 28 O ARG A 2 5.585 -0.045 -0.240 1.00 1.00 O ATOM 29 CB ARG A 2 3.251 2.071 0.299 1.00 1.00 C ATOM 30 CG ARG A 2 2.743 3.474 0.593 1.00 1.00 C ATOM 31 CD ARG A 2 1.411 3.732 -0.092 1.00 1.00 C ATOM 32 NE ARG A 2 0.392 2.780 0.343 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.063 1.783 -0.413 1.00 1.00 C ATOM 34 NH1 ARG A 2 0.374 1.625 -1.659 1.00 1.00 N ATOM 35 NH2 ARG A 2 -0.957 0.944 0.076 1.00 1.00 N ATOM 0 H ARG A 2 5.475 3.002 -0.361 1.00 1.00 H new ATOM 0 HA ARG A 2 4.423 1.854 2.086 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.398 1.967 -0.776 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.486 1.351 0.588 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.633 3.605 1.669 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.476 4.207 0.256 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.079 4.747 0.126 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.537 3.663 -1.173 1.00 1.00 H new ATOM 0 HE ARG A 2 0.006 2.885 1.281 1.00 1.00 H new ATOM 0 HH11 ARG A 2 1.064 2.271 -2.043 1.00 1.00 H new ATOM 0 HH12 ARG A 2 0.019 0.858 -2.230 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -1.297 1.061 1.030 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -1.308 0.179 -0.501 1.00 1.00 H new ATOM 49 N PRO A 3 4.495 -0.641 1.644 1.00 1.00 N ATOM 50 CA PRO A 3 4.761 -2.074 1.507 1.00 1.00 C ATOM 51 C PRO A 3 4.035 -2.691 0.306 1.00 1.00 C ATOM 52 O PRO A 3 2.832 -2.487 0.119 1.00 1.00 O ATOM 53 CB PRO A 3 4.240 -2.663 2.824 1.00 1.00 C ATOM 54 CG PRO A 3 3.251 -1.668 3.329 1.00 1.00 C ATOM 55 CD PRO A 3 3.744 -0.328 2.869 1.00 1.00 C ATOM 0 HA PRO A 3 5.817 -2.278 1.328 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.775 -3.636 2.664 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.050 -2.811 3.538 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.255 -1.874 2.937 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.179 -1.706 4.416 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.919 0.357 2.670 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.378 0.146 3.619 1.00 1.00 H new ATOM 63 N PRO A 4 4.762 -3.461 -0.514 1.00 1.00 N ATOM 64 CA PRO A 4 4.209 -4.098 -1.709 1.00 1.00 C ATOM 65 C PRO A 4 3.125 -5.125 -1.386 1.00 1.00 C ATOM 66 O PRO A 4 3.232 -5.891 -0.427 1.00 1.00 O ATOM 67 CB PRO A 4 5.421 -4.776 -2.358 1.00 1.00 C ATOM 68 CG PRO A 4 6.410 -4.936 -1.257 1.00 1.00 C ATOM 69 CD PRO A 4 6.191 -3.766 -0.339 1.00 1.00 C ATOM 0 HA PRO A 4 3.718 -3.372 -2.356 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.150 -5.740 -2.788 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.826 -4.169 -3.167 1.00 1.00 H new ATOM 0 HG2 PRO A 4 6.261 -5.879 -0.731 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.429 -4.944 -1.644 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.425 -4.017 0.696 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.820 -2.918 -0.611 1.00 1.00 H new ATOM 77 N GLY A 5 2.067 -5.107 -2.181 1.00 1.00 N ATOM 78 CA GLY A 5 0.981 -6.045 -2.007 1.00 1.00 C ATOM 79 C GLY A 5 -0.177 -5.465 -1.237 1.00 1.00 C ATOM 80 O GLY A 5 -1.311 -5.937 -1.353 1.00 1.00 O ATOM 0 H GLY A 5 1.942 -4.451 -2.952 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.632 -6.374 -2.986 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.351 -6.929 -1.487 1.00 1.00 H new ATOM 84 N PHE A 6 0.091 -4.413 -0.490 1.00 1.00 N ATOM 85 CA PHE A 6 -0.932 -3.760 0.302 1.00 1.00 C ATOM 86 C PHE A 6 -1.580 -2.641 -0.495 1.00 1.00 C ATOM 87 O PHE A 6 -0.944 -1.640 -0.821 1.00 1.00 O ATOM 88 CB PHE A 6 -0.350 -3.231 1.609 1.00 1.00 C ATOM 89 CG PHE A 6 0.026 -4.328 2.566 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.352 -4.535 2.901 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.939 -5.146 3.129 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.712 -5.540 3.781 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.587 -6.154 4.010 1.00 1.00 C ATOM 94 CZ PHE A 6 0.702 -6.364 4.337 1.00 1.00 C ATOM 0 H PHE A 6 1.016 -3.989 -0.415 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.698 -4.494 0.551 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.531 -2.628 1.391 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -1.077 -2.573 2.085 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.116 -3.904 2.470 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.979 -4.996 2.878 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.749 -5.694 4.041 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.355 -6.779 4.440 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.965 -7.158 5.021 1.00 1.00 H new ATOM 104 N SER A 7 -2.841 -2.840 -0.837 1.00 1.00 N ATOM 105 CA SER A 7 -3.596 -1.872 -1.611 1.00 1.00 C ATOM 106 C SER A 7 -4.725 -1.306 -0.766 1.00 1.00 C ATOM 107 O SER A 7 -5.244 -1.994 0.116 1.00 1.00 O ATOM 108 CB SER A 7 -4.163 -2.548 -2.859 1.00 1.00 C ATOM 109 OG SER A 7 -3.154 -3.280 -3.536 1.00 1.00 O ATOM 0 H SER A 7 -3.369 -3.676 -0.586 1.00 1.00 H new ATOM 0 HA SER A 7 -2.939 -1.056 -1.913 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.977 -3.216 -2.578 1.00 1.00 H new ATOM 0 HB3 SER A 7 -4.583 -1.796 -3.527 1.00 1.00 H new ATOM 0 HG SER A 7 -3.537 -3.707 -4.331 1.00 1.00 H new ATOM 115 N PRO A 8 -5.119 -0.048 -1.008 1.00 1.00 N ATOM 116 CA PRO A 8 -6.204 0.584 -0.287 1.00 1.00 C ATOM 117 C PRO A 8 -7.537 0.160 -0.877 1.00 1.00 C ATOM 118 O PRO A 8 -7.813 0.383 -2.058 1.00 1.00 O ATOM 119 CB PRO A 8 -5.972 2.090 -0.518 1.00 1.00 C ATOM 120 CG PRO A 8 -4.787 2.191 -1.427 1.00 1.00 C ATOM 121 CD PRO A 8 -4.620 0.836 -2.051 1.00 1.00 C ATOM 0 HA PRO A 8 -6.226 0.318 0.770 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -6.849 2.555 -0.968 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -5.786 2.605 0.424 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -4.945 2.954 -2.189 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -3.894 2.476 -0.871 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -5.192 0.740 -2.974 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -3.579 0.627 -2.298 1.00 1.00 H new ATOM 129 N PHE A 9 -8.347 -0.457 -0.050 1.00 1.00 N ATOM 130 CA PHE A 9 -9.653 -0.945 -0.463 1.00 1.00 C ATOM 131 C PHE A 9 -10.750 0.014 -0.017 1.00 1.00 C ATOM 132 O PHE A 9 -11.317 -0.190 1.076 1.00 1.00 O ATOM 133 CB PHE A 9 -9.905 -2.337 0.119 1.00 1.00 C ATOM 134 CG PHE A 9 -8.956 -3.354 -0.419 1.00 1.00 C ATOM 135 CD1 PHE A 9 -8.913 -3.592 -1.773 1.00 1.00 C ATOM 136 CD2 PHE A 9 -8.102 -4.053 0.414 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.036 -4.508 -2.302 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.218 -4.979 -0.104 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.184 -5.206 -1.467 1.00 1.00 C ATOM 140 OXT PHE A 9 -11.037 0.977 -0.753 1.00 1.00 O ATOM 0 H PHE A 9 -8.125 -0.638 0.929 1.00 1.00 H new ATOM 0 HA PHE A 9 -9.668 -1.007 -1.551 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -9.814 -2.297 1.204 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -10.927 -2.643 -0.104 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -9.578 -3.051 -2.430 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -8.126 -3.873 1.479 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.012 -4.682 -3.368 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -6.556 -5.523 0.553 1.00 1.00 H new ATOM 0 HZ PHE A 9 -6.493 -5.927 -1.879 1.00 1.00 H new TER 150 PHE A 9