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= 0.105 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0581 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0738 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0633 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0592 USER MOD Single : A 11 A2G O4 : rot 134:sc= 1.06 USER MOD Single : A 11 A2G O6 : rot 39:sc= 1.07 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.210 -55.598 -19.341 1.00 0.00 C HETATM 2 O ACE A 1 1.212 -56.253 -19.624 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.775 -56.090 -18.286 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.840 -55.359 -17.480 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.758 -56.220 -18.738 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.432 -57.043 -17.884 1.00 0.00 H new ATOM 7 N PRO A 2 -0.061 -54.460 -19.919 1.00 0.00 N ATOM 8 CA PRO A 2 0.808 -53.853 -20.964 1.00 0.00 C ATOM 9 C PRO A 2 2.070 -53.235 -20.369 1.00 0.00 C ATOM 10 O PRO A 2 2.035 -52.129 -19.828 1.00 0.00 O ATOM 11 CB PRO A 2 -0.072 -52.776 -21.618 1.00 0.00 C ATOM 12 CG PRO A 2 -1.401 -52.816 -20.924 1.00 0.00 C ATOM 13 CD PRO A 2 -1.228 -53.624 -19.641 1.00 0.00 C ATOM 0 HA PRO A 2 1.160 -54.599 -21.676 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.385 -51.792 -21.519 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.188 -52.968 -22.685 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.745 -51.807 -20.697 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.154 -53.273 -21.566 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.063 -52.978 -18.779 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.110 -54.226 -19.424 1.00 0.00 H new ATOM 21 N THR A 3 3.182 -53.955 -20.472 1.00 0.00 N ATOM 22 CA THR A 3 4.449 -53.466 -19.941 1.00 0.00 C ATOM 23 C THR A 3 5.603 -53.869 -20.852 1.00 0.00 C ATOM 24 O THR A 3 5.393 -54.452 -21.915 1.00 0.00 O ATOM 25 CB THR A 3 4.681 -54.034 -18.538 1.00 0.00 C ATOM 26 OG1 THR A 3 4.713 -55.443 -18.622 1.00 0.00 O ATOM 27 CG2 THR A 3 3.534 -53.621 -17.615 1.00 0.00 C ATOM 0 H THR A 3 3.232 -54.872 -20.915 1.00 0.00 H new ATOM 0 HA THR A 3 4.405 -52.378 -19.890 1.00 0.00 H new ATOM 0 HB THR A 3 5.621 -53.652 -18.140 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.704 -54.028 -16.618 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.485 -52.534 -17.559 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.593 -54.007 -18.008 1.00 0.00 H new ATOM 34 N THR A 4 6.823 -53.554 -20.427 1.00 0.00 N ATOM 35 CA THR A 4 8.005 -53.888 -21.214 1.00 0.00 C ATOM 36 C THR A 4 9.109 -54.436 -20.317 1.00 0.00 C ATOM 37 O THR A 4 9.136 -54.167 -19.116 1.00 0.00 O ATOM 38 CB THR A 4 8.512 -52.646 -21.950 1.00 0.00 C ATOM 39 OG1 THR A 4 8.219 -51.508 -21.168 1.00 0.00 O ATOM 40 CG2 THR A 4 7.802 -52.514 -23.298 1.00 0.00 C ATOM 0 H THR A 4 7.018 -53.072 -19.550 1.00 0.00 H new ATOM 0 HA THR A 4 7.730 -54.653 -21.940 1.00 0.00 H new ATOM 0 HB THR A 4 9.586 -52.733 -22.114 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.168 -51.628 -23.817 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.003 -53.398 -23.903 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.728 -52.422 -23.136 1.00 0.00 H new ATOM 47 N THR A 5 10.018 -55.205 -20.907 1.00 0.00 N ATOM 48 CA THR A 5 11.120 -55.786 -20.150 1.00 0.00 C ATOM 49 C THR A 5 12.254 -54.778 -19.993 1.00 0.00 C ATOM 50 O THR A 5 12.398 -53.859 -20.801 1.00 0.00 O ATOM 51 CB THR A 5 11.642 -57.037 -20.862 1.00 0.00 C ATOM 52 OG1 THR A 5 11.407 -56.917 -22.258 1.00 0.00 O ATOM 53 CG2 THR A 5 10.918 -58.272 -20.325 1.00 0.00 C ATOM 0 H THR A 5 10.014 -55.439 -21.900 1.00 0.00 H new ATOM 0 HA THR A 5 10.751 -56.058 -19.161 1.00 0.00 H new ATOM 0 HB THR A 5 12.712 -57.139 -20.680 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.742 -57.716 -22.716 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.291 -59.162 -20.833 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.099 -58.363 -19.254 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.848 -58.173 -20.505 1.00 0.00 H new ATOM 61 N PRO A 6 13.052 -54.936 -18.974 1.00 0.00 N ATOM 62 CA PRO A 6 14.196 -54.028 -18.690 1.00 0.00 C ATOM 63 C PRO A 6 14.997 -53.708 -19.950 1.00 0.00 C ATOM 64 O PRO A 6 15.770 -54.535 -20.431 1.00 0.00 O ATOM 65 CB PRO A 6 15.057 -54.799 -17.677 1.00 0.00 C ATOM 66 CG PRO A 6 14.372 -56.112 -17.429 1.00 0.00 C ATOM 67 CD PRO A 6 12.951 -56.000 -17.976 1.00 0.00 C ATOM 0 HA PRO A 6 13.859 -53.064 -18.309 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.063 -54.956 -18.066 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.159 -54.236 -16.749 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.909 -56.923 -17.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.356 -56.340 -16.363 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.617 -56.937 -18.421 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.238 -55.748 -17.191 1.00 0.00 H new ATOM 75 N LEU A 7 14.805 -52.503 -20.477 1.00 0.00 N ATOM 76 CA LEU A 7 15.515 -52.085 -21.680 1.00 0.00 C ATOM 77 C LEU A 7 16.975 -51.779 -21.361 1.00 0.00 C ATOM 78 O LEU A 7 17.274 -50.858 -20.602 1.00 0.00 O ATOM 79 CB LEU A 7 14.849 -50.842 -22.275 1.00 0.00 C ATOM 80 CG LEU A 7 14.250 -51.187 -23.639 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.443 -49.996 -24.159 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.378 -51.506 -24.623 1.00 0.00 C ATOM 0 H LEU A 7 14.169 -51.804 -20.094 1.00 0.00 H new ATOM 0 HA LEU A 7 15.476 -52.899 -22.404 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.070 -50.478 -21.605 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.580 -50.040 -22.379 1.00 0.00 H new ATOM 0 HG LEU A 7 13.596 -52.053 -23.540 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.016 -50.242 -25.131 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.640 -49.766 -23.458 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.097 -49.129 -24.259 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.953 -51.752 -25.596 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.031 -50.639 -24.721 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.954 -52.354 -24.253 1.00 0.00 H new ATOM 94 N LYS A 8 17.879 -52.557 -21.947 1.00 0.00 N ATOM 95 CA LYS A 8 19.306 -52.360 -21.719 1.00 0.00 C ATOM 96 C LYS A 8 20.118 -52.932 -22.877 1.00 0.00 C ATOM 97 O LYS A 8 19.738 -53.947 -23.460 1.00 0.00 O ATOM 98 CB LYS A 8 19.725 -53.039 -20.414 1.00 0.00 C ATOM 99 CG LYS A 8 19.530 -54.551 -20.540 1.00 0.00 C ATOM 100 CD LYS A 8 19.619 -55.195 -19.156 1.00 0.00 C ATOM 101 CE LYS A 8 19.650 -56.718 -19.300 1.00 0.00 C ATOM 102 NZ LYS A 8 21.030 -57.214 -19.038 1.00 0.00 N ATOM 0 H LYS A 8 17.651 -53.325 -22.579 1.00 0.00 H new ATOM 0 HA LYS A 8 19.499 -51.290 -21.649 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.768 -52.813 -20.193 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.133 -52.653 -19.584 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.562 -54.767 -20.991 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.290 -54.973 -21.198 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.515 -54.850 -18.640 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.766 -54.894 -18.548 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.949 -57.174 -18.601 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.333 -57.006 -20.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.051 -58.249 -19.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.688 -56.788 -19.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.316 -56.952 -18.073 1.00 0.00 H new HETATM 116 N NH2 A 9 21.220 -52.337 -23.244 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.352 -55.819 -17.004 1.00 0.00 O HETATM 121 C1 A2G A 10 5.995 -55.969 -18.359 1.00 0.00 C HETATM 122 C2 A2G A 10 5.973 -57.464 -18.686 1.00 0.00 C HETATM 123 N2 A2G A 10 5.614 -57.666 -20.085 1.00 0.00 N HETATM 124 C3 A2G A 10 4.961 -58.163 -17.776 1.00 0.00 C HETATM 125 O3 A2G A 10 5.029 -59.565 -17.983 1.00 0.00 O HETATM 126 C4 A2G A 10 5.287 -57.846 -16.315 1.00 0.00 C HETATM 127 O4 A2G A 10 6.532 -58.435 -15.969 1.00 0.00 O HETATM 128 C5 A2G A 10 5.371 -56.330 -16.128 1.00 0.00 C HETATM 129 C6 A2G A 10 5.783 -56.009 -14.690 1.00 0.00 C HETATM 130 O6 A2G A 10 5.244 -56.988 -13.813 1.00 0.00 O HETATM 131 C7 A2G A 10 6.418 -58.325 -20.913 1.00 0.00 C HETATM 132 O7 A2G A 10 7.499 -58.798 -20.562 1.00 0.00 O HETATM 133 C8 A2G A 10 5.970 -58.398 -22.369 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.260 -57.818 -16.194 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.694 -59.953 -17.377 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.730 -57.295 -20.434 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.003 -58.898 -22.428 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.882 -57.390 -22.774 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.704 -58.959 -22.948 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.425 -55.018 -14.410 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.400 -55.883 -16.338 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.504 -58.248 -15.673 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.956 -57.810 -18.009 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.964 -57.887 -18.519 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.509 -56.784 -12.892 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.870 -55.990 -14.607 1.00 0.00 H new HETATM 148 O A2G A 11 8.855 -49.771 -22.590 1.00 0.00 O HETATM 149 C1 A2G A 11 9.128 -50.454 -21.387 1.00 0.00 C HETATM 150 C2 A2G A 11 8.994 -49.459 -20.233 1.00 0.00 C HETATM 151 N2 A2G A 11 9.275 -50.121 -18.965 1.00 0.00 N HETATM 152 C3 A2G A 11 7.575 -48.887 -20.225 1.00 0.00 C HETATM 153 O3 A2G A 11 7.480 -47.870 -19.239 1.00 0.00 O HETATM 154 C4 A2G A 11 7.256 -48.297 -21.599 1.00 0.00 C HETATM 155 O4 A2G A 11 8.084 -47.167 -21.835 1.00 0.00 O HETATM 156 C5 A2G A 11 7.512 -49.351 -22.679 1.00 0.00 C HETATM 157 C6 A2G A 11 7.279 -48.739 -24.062 1.00 0.00 C HETATM 158 O6 A2G A 11 8.373 -47.897 -24.399 1.00 0.00 O HETATM 159 C7 A2G A 11 10.237 -49.683 -18.159 1.00 0.00 C HETATM 160 O7 A2G A 11 10.941 -48.708 -18.423 1.00 0.00 O HETATM 161 C8 A2G A 11 10.475 -50.496 -16.891 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.463 -47.222 -22.737 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.688 -47.002 -19.643 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.724 -50.934 -18.691 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.565 -50.511 -16.292 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.749 -51.516 -17.159 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.282 -50.043 -16.314 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.351 -48.167 -24.066 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.837 -50.194 -22.535 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.210 -47.992 -21.628 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.864 -49.681 -19.997 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.711 -48.649 -20.367 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.208 -48.305 -24.088 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.171 -49.528 -24.807 1.00 0.00 H new