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 3 THR OG1 : rot -75:sc= 0.865 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0616 USER MOD Single : A 10 A2G O4 : rot 132:sc= 0.554 USER MOD Single : A 10 A2G O6 : rot 28:sc= 0.884 USER MOD Single : A 11 A2G O3 : rot 85:sc= 0.053 USER MOD Single : A 11 A2G O4 : rot 93:sc= 0.0759 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.936 -6.148 -36.461 1.00 0.00 C HETATM 2 O ACE A 1 -26.839 -5.871 -35.265 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.109 -6.974 -36.980 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.666 -6.393 -37.716 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.734 -7.886 -37.445 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.766 -7.234 -36.150 1.00 0.00 H new ATOM 7 N PRO A 2 -26.054 -5.756 -37.338 1.00 0.00 N ATOM 8 CA PRO A 2 -24.859 -4.947 -36.979 1.00 0.00 C ATOM 9 C PRO A 2 -25.205 -3.807 -36.024 1.00 0.00 C ATOM 10 O PRO A 2 -25.857 -2.837 -36.412 1.00 0.00 O ATOM 11 CB PRO A 2 -24.348 -4.398 -38.321 1.00 0.00 C ATOM 12 CG PRO A 2 -25.274 -4.912 -39.384 1.00 0.00 C ATOM 13 CD PRO A 2 -26.098 -6.042 -38.770 1.00 0.00 C ATOM 0 HA PRO A 2 -24.113 -5.545 -36.456 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.337 -3.308 -38.313 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.326 -4.726 -38.508 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.925 -4.115 -39.743 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.708 -5.273 -40.243 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.120 -6.044 -39.148 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.672 -7.019 -38.998 1.00 0.00 H new ATOM 21 N THR A 3 -24.767 -3.932 -34.776 1.00 0.00 N ATOM 22 CA THR A 3 -25.037 -2.907 -33.776 1.00 0.00 C ATOM 23 C THR A 3 -23.899 -2.833 -32.762 1.00 0.00 C ATOM 24 O THR A 3 -24.103 -3.056 -31.568 1.00 0.00 O ATOM 25 CB THR A 3 -26.350 -3.216 -33.052 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.403 -4.603 -32.744 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.530 -2.844 -33.949 1.00 0.00 C ATOM 0 H THR A 3 -24.227 -4.727 -34.435 1.00 0.00 H new ATOM 0 HA THR A 3 -25.119 -1.945 -34.282 1.00 0.00 H new ATOM 0 HB THR A 3 -26.403 -2.636 -32.130 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.601 -5.112 -33.558 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.464 -3.065 -33.432 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.488 -1.780 -34.183 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.481 -3.421 -34.872 1.00 0.00 H new ATOM 35 N THR A 4 -22.702 -2.521 -33.246 1.00 0.00 N ATOM 36 CA THR A 4 -21.538 -2.421 -32.373 1.00 0.00 C ATOM 37 C THR A 4 -21.219 -0.960 -32.070 1.00 0.00 C ATOM 38 O THR A 4 -21.894 -0.053 -32.557 1.00 0.00 O ATOM 39 CB THR A 4 -20.329 -3.084 -33.037 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.188 -2.560 -34.340 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.551 -4.593 -33.132 1.00 0.00 C ATOM 0 H THR A 4 -22.513 -2.334 -34.231 1.00 0.00 H new ATOM 0 HA THR A 4 -21.763 -2.932 -31.437 1.00 0.00 H new ATOM 0 HB THR A 4 -19.434 -2.888 -32.446 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.687 -5.059 -33.606 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.683 -5.005 -32.132 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.442 -4.793 -33.727 1.00 0.00 H new ATOM 48 N THR A 5 -20.186 -0.742 -31.263 1.00 0.00 N ATOM 49 CA THR A 5 -19.789 0.614 -30.898 1.00 0.00 C ATOM 50 C THR A 5 -18.674 1.109 -31.814 1.00 0.00 C ATOM 51 O THR A 5 -17.918 0.317 -32.375 1.00 0.00 O ATOM 52 CB THR A 5 -19.310 0.645 -29.445 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.743 -0.608 -29.130 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.497 0.897 -28.514 1.00 0.00 C ATOM 0 H THR A 5 -19.613 -1.479 -30.852 1.00 0.00 H new ATOM 0 HA THR A 5 -20.653 1.269 -31.009 1.00 0.00 H new ATOM 0 HB THR A 5 -18.575 1.440 -29.319 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.151 0.918 -27.481 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.957 1.853 -28.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.230 0.099 -28.635 1.00 0.00 H new ATOM 61 N PRO A 6 -18.565 2.400 -31.969 1.00 0.00 N ATOM 62 CA PRO A 6 -17.532 3.029 -32.835 1.00 0.00 C ATOM 63 C PRO A 6 -16.157 2.397 -32.636 1.00 0.00 C ATOM 64 O PRO A 6 -15.741 2.136 -31.507 1.00 0.00 O ATOM 65 CB PRO A 6 -17.521 4.506 -32.410 1.00 0.00 C ATOM 66 CG PRO A 6 -18.541 4.657 -31.320 1.00 0.00 C ATOM 67 CD PRO A 6 -19.415 3.405 -31.333 1.00 0.00 C ATOM 0 HA PRO A 6 -17.760 2.896 -33.893 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.532 4.798 -32.056 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.761 5.152 -33.255 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.053 4.774 -30.352 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.146 5.549 -31.482 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.703 3.107 -30.325 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.336 3.565 -31.894 1.00 0.00 H new ATOM 75 N LEU A 7 -15.457 2.154 -33.739 1.00 0.00 N ATOM 76 CA LEU A 7 -14.129 1.555 -33.673 1.00 0.00 C ATOM 77 C LEU A 7 -13.133 2.527 -33.049 1.00 0.00 C ATOM 78 O LEU A 7 -11.995 2.641 -33.505 1.00 0.00 O ATOM 79 CB LEU A 7 -13.659 1.170 -35.077 1.00 0.00 C ATOM 80 CG LEU A 7 -13.607 2.418 -35.958 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.819 2.110 -37.233 1.00 0.00 C ATOM 82 CD2 LEU A 7 -15.030 2.839 -36.329 1.00 0.00 C ATOM 0 H LEU A 7 -15.784 2.361 -34.683 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.185 0.661 -33.051 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.674 0.706 -35.028 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.337 0.434 -35.510 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.118 3.226 -35.414 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.782 3.000 -37.862 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.805 1.809 -36.970 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.308 1.302 -37.777 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.994 3.729 -36.957 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.519 2.030 -36.873 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.593 3.058 -35.422 1.00 0.00 H new ATOM 94 N LYS A 8 -13.567 3.225 -32.006 1.00 0.00 N ATOM 95 CA LYS A 8 -12.705 4.185 -31.329 1.00 0.00 C ATOM 96 C LYS A 8 -13.231 4.485 -29.929 1.00 0.00 C ATOM 97 O LYS A 8 -13.087 5.604 -29.436 1.00 0.00 O ATOM 98 CB LYS A 8 -12.631 5.483 -32.136 1.00 0.00 C ATOM 99 CG LYS A 8 -14.043 5.915 -32.539 1.00 0.00 C ATOM 100 CD LYS A 8 -13.969 7.207 -33.353 1.00 0.00 C ATOM 101 CE LYS A 8 -13.812 6.867 -34.837 1.00 0.00 C ATOM 102 NZ LYS A 8 -13.102 7.980 -35.529 1.00 0.00 N ATOM 0 H LYS A 8 -14.505 3.145 -31.613 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.708 3.752 -31.246 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.155 6.265 -31.544 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.017 5.337 -33.024 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.521 5.130 -33.125 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.656 6.067 -31.650 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.871 7.799 -33.198 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.128 7.813 -33.017 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.253 5.938 -34.951 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.790 6.708 -35.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.995 7.750 -36.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.652 8.857 -35.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.163 8.111 -35.102 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.837 3.545 -29.255 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -17.946 -3.096 -34.707 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.893 -2.058 -34.582 1.00 0.00 C HETATM 122 C2 A2G A 10 -18.921 -1.277 -35.897 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.884 -0.185 -35.811 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.299 -2.225 -37.036 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.202 -1.538 -38.276 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.347 -3.422 -37.041 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.037 -2.985 -37.373 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.332 -4.068 -35.653 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.315 -5.210 -35.626 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.013 -4.681 -35.430 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.496 1.082 -35.900 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.322 1.415 -36.058 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.598 2.132 -35.807 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.396 -3.358 -36.733 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.278 -1.578 -38.601 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.873 -0.398 -35.680 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.314 1.980 -36.614 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.108 2.041 -34.848 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.161 3.127 -35.892 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.355 -5.769 -36.561 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.323 -4.457 -35.420 1.00 0.00 H new HETATM 0 H4 A2G A 10 -18.685 -4.151 -37.778 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.321 -2.575 -36.893 1.00 0.00 H new HETATM 0 H2 A2G A 10 -17.935 -0.854 -36.090 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.073 -3.840 -34.931 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.559 -5.909 -34.826 1.00 0.00 H new HETATM 148 O A2G A 11 -17.821 -0.299 -27.008 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.554 -0.489 -28.380 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.757 -1.785 -28.537 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.452 -2.020 -29.944 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.577 -2.949 -27.976 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.795 -4.134 -28.000 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.985 -2.636 -26.534 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.827 -2.598 -25.713 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.690 -1.279 -26.487 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.021 -0.920 -25.037 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.241 -0.195 -24.996 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.196 -2.086 -30.372 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.225 -1.958 -29.625 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.006 -2.251 -31.876 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.499 -1.676 -25.652 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.245 -4.180 -27.190 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.216 -2.136 -30.610 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.484 -3.174 -32.204 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.456 -1.405 -32.395 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.941 -2.293 -32.106 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.217 -0.324 -24.606 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.609 -1.325 -27.071 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.662 -3.409 -26.171 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.470 -3.091 -28.584 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.819 -1.703 -27.989 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.454 0.034 -24.067 1.00 0.00 H new HETATM 0 H14 A2G A 11 -19.104 -1.826 -24.437 1.00 0.00 H new