USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= 0.0878 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0487 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0422 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0286 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0429 USER MOD Single : A 11 A2G O4 : rot 130:sc= 0.998 USER MOD Single : A 11 A2G O6 : rot 37:sc= 1.09 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.791 -52.982 -19.388 1.00 0.00 C HETATM 2 O ACE A 1 -0.055 -53.122 -18.413 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.088 -52.186 -19.282 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.057 -51.346 -19.976 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.932 -52.830 -19.529 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.203 -51.812 -18.265 1.00 0.00 H new ATOM 7 N PRO A 2 -0.507 -53.501 -20.549 1.00 0.00 N ATOM 8 CA PRO A 2 0.722 -54.303 -20.798 1.00 0.00 C ATOM 9 C PRO A 2 1.970 -53.647 -20.206 1.00 0.00 C ATOM 10 O PRO A 2 1.908 -52.544 -19.664 1.00 0.00 O ATOM 11 CB PRO A 2 0.827 -54.379 -22.330 1.00 0.00 C ATOM 12 CG PRO A 2 -0.336 -53.613 -22.889 1.00 0.00 C ATOM 13 CD PRO A 2 -1.329 -53.384 -21.751 1.00 0.00 C ATOM 0 HA PRO A 2 0.659 -55.284 -20.326 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.770 -53.953 -22.673 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.804 -55.415 -22.667 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.004 -52.662 -23.304 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.806 -54.168 -23.701 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.800 -52.403 -21.821 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.130 -54.123 -21.763 1.00 0.00 H new ATOM 21 N THR A 3 3.100 -54.339 -20.323 1.00 0.00 N ATOM 22 CA THR A 3 4.368 -53.831 -19.805 1.00 0.00 C ATOM 23 C THR A 3 5.517 -54.217 -20.731 1.00 0.00 C ATOM 24 O THR A 3 5.308 -54.843 -21.771 1.00 0.00 O ATOM 25 CB THR A 3 4.632 -54.368 -18.393 1.00 0.00 C ATOM 26 OG1 THR A 3 4.701 -55.777 -18.443 1.00 0.00 O ATOM 27 CG2 THR A 3 3.479 -53.947 -17.478 1.00 0.00 C ATOM 0 H THR A 3 3.164 -55.253 -20.772 1.00 0.00 H new ATOM 0 HA THR A 3 4.302 -52.744 -19.758 1.00 0.00 H new ATOM 0 HB THR A 3 5.571 -53.968 -18.009 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.657 -54.324 -16.471 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.414 -52.859 -17.452 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.544 -54.357 -17.859 1.00 0.00 H new ATOM 34 N THR A 4 6.731 -53.846 -20.336 1.00 0.00 N ATOM 35 CA THR A 4 7.918 -54.157 -21.125 1.00 0.00 C ATOM 36 C THR A 4 9.054 -54.633 -20.225 1.00 0.00 C ATOM 37 O THR A 4 9.077 -54.345 -19.029 1.00 0.00 O ATOM 38 CB THR A 4 8.366 -52.928 -21.920 1.00 0.00 C ATOM 39 OG1 THR A 4 8.087 -51.771 -21.158 1.00 0.00 O ATOM 40 CG2 THR A 4 7.588 -52.867 -23.237 1.00 0.00 C ATOM 0 H THR A 4 6.918 -53.331 -19.476 1.00 0.00 H new ATOM 0 HA THR A 4 7.664 -54.957 -21.820 1.00 0.00 H new ATOM 0 HB THR A 4 9.434 -52.988 -22.132 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.904 -51.993 -23.806 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.784 -53.768 -23.818 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.521 -52.796 -23.026 1.00 0.00 H new ATOM 47 N THR A 5 9.998 -55.359 -20.815 1.00 0.00 N ATOM 48 CA THR A 5 11.138 -55.871 -20.064 1.00 0.00 C ATOM 49 C THR A 5 12.219 -54.803 -19.932 1.00 0.00 C ATOM 50 O THR A 5 12.305 -53.887 -20.750 1.00 0.00 O ATOM 51 CB THR A 5 11.715 -57.100 -20.771 1.00 0.00 C ATOM 52 OG1 THR A 5 11.456 -57.006 -22.165 1.00 0.00 O ATOM 53 CG2 THR A 5 11.067 -58.367 -20.213 1.00 0.00 C ATOM 0 H THR A 5 9.997 -55.605 -21.805 1.00 0.00 H new ATOM 0 HA THR A 5 10.798 -56.149 -19.067 1.00 0.00 H new ATOM 0 HB THR A 5 12.791 -57.144 -20.602 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.826 -57.791 -22.620 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.480 -59.240 -20.719 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.268 -58.438 -19.144 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.990 -58.328 -20.378 1.00 0.00 H new ATOM 61 N PRO A 6 13.038 -54.909 -18.922 1.00 0.00 N ATOM 62 CA PRO A 6 14.136 -53.940 -18.663 1.00 0.00 C ATOM 63 C PRO A 6 14.903 -53.592 -19.938 1.00 0.00 C ATOM 64 O PRO A 6 15.508 -54.461 -20.565 1.00 0.00 O ATOM 65 CB PRO A 6 15.050 -54.654 -17.655 1.00 0.00 C ATOM 66 CG PRO A 6 14.438 -55.997 -17.384 1.00 0.00 C ATOM 67 CD PRO A 6 13.005 -55.965 -17.912 1.00 0.00 C ATOM 0 HA PRO A 6 13.753 -52.991 -18.287 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.057 -54.763 -18.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.135 -54.076 -16.735 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.010 -56.785 -17.875 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.448 -56.214 -16.316 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.714 -56.923 -18.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.290 -55.741 -17.120 1.00 0.00 H new ATOM 75 N LEU A 7 14.871 -52.318 -20.312 1.00 0.00 N ATOM 76 CA LEU A 7 15.566 -51.867 -21.512 1.00 0.00 C ATOM 77 C LEU A 7 17.073 -51.822 -21.273 1.00 0.00 C ATOM 78 O LEU A 7 17.604 -50.824 -20.787 1.00 0.00 O ATOM 79 CB LEU A 7 15.069 -50.477 -21.913 1.00 0.00 C ATOM 80 CG LEU A 7 13.542 -50.484 -21.995 1.00 0.00 C ATOM 81 CD1 LEU A 7 12.964 -49.679 -20.831 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.101 -49.855 -23.319 1.00 0.00 C ATOM 0 H LEU A 7 14.375 -51.584 -19.806 1.00 0.00 H new ATOM 0 HA LEU A 7 15.358 -52.572 -22.317 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.401 -49.737 -21.185 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.494 -50.191 -22.875 1.00 0.00 H new ATOM 0 HG LEU A 7 13.180 -51.511 -21.941 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.876 -49.684 -20.890 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.279 -50.126 -19.888 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.325 -48.652 -20.884 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.013 -49.859 -23.379 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.463 -48.828 -23.373 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.512 -50.429 -24.149 1.00 0.00 H new ATOM 94 N LYS A 8 17.754 -52.910 -21.619 1.00 0.00 N ATOM 95 CA LYS A 8 19.199 -52.983 -21.438 1.00 0.00 C ATOM 96 C LYS A 8 19.920 -52.328 -22.612 1.00 0.00 C ATOM 97 O LYS A 8 19.375 -52.253 -23.713 1.00 0.00 O ATOM 98 CB LYS A 8 19.637 -54.444 -21.320 1.00 0.00 C ATOM 99 CG LYS A 8 21.163 -54.514 -21.220 1.00 0.00 C ATOM 100 CD LYS A 8 21.570 -55.810 -20.517 1.00 0.00 C ATOM 101 CE LYS A 8 23.095 -55.881 -20.419 1.00 0.00 C ATOM 102 NZ LYS A 8 23.517 -57.302 -20.269 1.00 0.00 N ATOM 0 H LYS A 8 17.333 -53.746 -22.023 1.00 0.00 H new ATOM 0 HA LYS A 8 19.459 -52.450 -20.523 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.183 -54.901 -20.441 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.293 -55.009 -22.186 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.605 -54.473 -22.215 1.00 0.00 H new ATOM 0 HG3 LYS A 8 21.542 -53.654 -20.668 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.129 -55.850 -19.521 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.190 -56.670 -21.069 1.00 0.00 H new ATOM 0 HE2 LYS A 8 23.548 -55.448 -21.311 1.00 0.00 H new ATOM 0 HE3 LYS A 8 23.443 -55.295 -19.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 24.554 -57.351 -20.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 23.095 -57.700 -19.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.197 -57.848 -21.094 1.00 0.00 H new HETATM 116 N NH2 A 9 21.121 -51.846 -22.441 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.451 -56.133 -16.909 1.00 0.00 O HETATM 121 C1 A2G A 10 6.009 -56.285 -18.242 1.00 0.00 C HETATM 122 C2 A2G A 10 5.977 -57.775 -18.558 1.00 0.00 C HETATM 123 N2 A2G A 10 5.583 -57.980 -19.945 1.00 0.00 N HETATM 124 C3 A2G A 10 4.977 -58.443 -17.620 1.00 0.00 C HETATM 125 O3 A2G A 10 4.980 -59.846 -17.838 1.00 0.00 O HETATM 126 C4 A2G A 10 5.369 -58.147 -16.170 1.00 0.00 C HETATM 127 O4 A2G A 10 6.599 -58.792 -15.873 1.00 0.00 O HETATM 128 C5 A2G A 10 5.526 -56.632 -15.971 1.00 0.00 C HETATM 129 C6 A2G A 10 6.050 -56.353 -14.562 1.00 0.00 C HETATM 130 O6 A2G A 10 5.675 -57.419 -13.700 1.00 0.00 O HETATM 131 C7 A2G A 10 6.408 -58.542 -20.823 1.00 0.00 C HETATM 132 O7 A2G A 10 7.540 -58.925 -20.528 1.00 0.00 O HETATM 133 C8 A2G A 10 5.924 -58.576 -22.269 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.343 -58.189 -16.080 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.555 -60.279 -17.173 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.655 -57.686 -20.249 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.992 -59.138 -22.328 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.756 -57.558 -22.621 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.677 -59.056 -22.894 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.645 -55.411 -14.191 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.559 -56.147 -16.107 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.590 -58.518 -15.504 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.978 -58.053 -17.815 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.966 -58.211 -18.416 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.011 -57.243 -12.797 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.135 -56.249 -14.579 1.00 0.00 H new HETATM 148 O A2G A 11 8.623 -50.083 -22.705 1.00 0.00 O HETATM 149 C1 A2G A 11 8.934 -50.680 -21.459 1.00 0.00 C HETATM 150 C2 A2G A 11 8.780 -49.627 -20.359 1.00 0.00 C HETATM 151 N2 A2G A 11 9.076 -50.218 -19.060 1.00 0.00 N HETATM 152 C3 A2G A 11 7.352 -49.083 -20.381 1.00 0.00 C HETATM 153 O3 A2G A 11 7.229 -48.033 -19.432 1.00 0.00 O HETATM 154 C4 A2G A 11 7.034 -48.552 -21.775 1.00 0.00 C HETATM 155 O4 A2G A 11 7.867 -47.439 -22.061 1.00 0.00 O HETATM 156 C5 A2G A 11 7.281 -49.656 -22.805 1.00 0.00 C HETATM 157 C6 A2G A 11 7.051 -49.099 -24.213 1.00 0.00 C HETATM 158 O6 A2G A 11 8.152 -48.284 -24.584 1.00 0.00 O HETATM 159 C7 A2G A 11 10.049 -49.741 -18.291 1.00 0.00 C HETATM 160 O7 A2G A 11 10.752 -48.784 -18.615 1.00 0.00 O HETATM 161 C8 A2G A 11 10.290 -50.478 -16.977 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.296 -47.567 -22.933 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.370 -47.171 -19.877 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.526 -51.013 -18.735 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.385 -50.447 -16.371 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.552 -51.516 -17.184 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.106 -49.999 -16.436 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.129 -48.518 -24.240 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.602 -50.488 -22.619 1.00 0.00 H new HETATM 0 H4 A2G A 11 5.990 -48.241 -21.818 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.654 -49.881 -20.128 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.479 -48.809 -20.534 1.00 0.00 H new HETATM 0 H15 A2G A 11 8.980 -48.672 -24.231 1.00 0.00 H new HETATM 0 H14 A2G A 11 6.934 -49.916 -24.925 1.00 0.00 H new