USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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 180:sc= -0.191 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -0.0393 (180deg=-0.456) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0504 USER MOD Single : A 10 A2G O4 : rot 139:sc= 0.199 USER MOD Single : A 10 A2G O6 : rot 19:sc= 0.797 USER MOD Single : A 11 A2G O3 : rot 90:sc= 0.0614 USER MOD Single : A 11 A2G O4 : rot 90:sc= 0.0641 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.242 -5.613 -36.481 1.00 0.00 C HETATM 2 O ACE A 1 -27.898 -4.442 -36.324 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.197 -6.005 -37.604 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.707 -6.720 -38.265 1.00 0.00 H new HETATM 0 H2 ACE A 1 -30.092 -6.459 -37.179 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.475 -5.117 -38.172 1.00 0.00 H new ATOM 7 N PRO A 2 -27.815 -6.572 -35.706 1.00 0.00 N ATOM 8 CA PRO A 2 -26.882 -6.340 -34.571 1.00 0.00 C ATOM 9 C PRO A 2 -25.733 -5.412 -34.954 1.00 0.00 C ATOM 10 O PRO A 2 -24.792 -5.821 -35.633 1.00 0.00 O ATOM 11 CB PRO A 2 -26.356 -7.741 -34.214 1.00 0.00 C ATOM 12 CG PRO A 2 -27.005 -8.707 -35.161 1.00 0.00 C ATOM 13 CD PRO A 2 -28.173 -7.984 -35.828 1.00 0.00 C ATOM 0 HA PRO A 2 -27.382 -5.850 -33.735 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.271 -7.781 -34.306 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.597 -7.992 -33.181 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.290 -9.050 -35.908 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.356 -9.590 -34.627 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.286 -8.281 -36.871 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.118 -8.203 -35.330 1.00 0.00 H new ATOM 21 N THR A 3 -25.818 -4.161 -34.513 1.00 0.00 N ATOM 22 CA THR A 3 -24.779 -3.183 -34.817 1.00 0.00 C ATOM 23 C THR A 3 -23.717 -3.172 -33.723 1.00 0.00 C ATOM 24 O THR A 3 -23.959 -3.624 -32.604 1.00 0.00 O ATOM 25 CB THR A 3 -25.397 -1.788 -34.946 1.00 0.00 C ATOM 26 OG1 THR A 3 -24.360 -0.819 -35.019 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.278 -1.505 -33.729 1.00 0.00 C ATOM 0 H THR A 3 -26.588 -3.802 -33.949 1.00 0.00 H new ATOM 0 HA THR A 3 -24.309 -3.461 -35.760 1.00 0.00 H new ATOM 0 HB THR A 3 -26.004 -1.740 -35.850 1.00 0.00 H new ATOM 0 HG1 THR A 3 -24.753 0.075 -35.103 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.718 -0.512 -33.821 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.072 -2.250 -33.674 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.673 -1.551 -32.823 1.00 0.00 H new ATOM 35 N THR A 4 -22.539 -2.653 -34.054 1.00 0.00 N ATOM 36 CA THR A 4 -21.445 -2.590 -33.091 1.00 0.00 C ATOM 37 C THR A 4 -21.318 -1.182 -32.518 1.00 0.00 C ATOM 38 O THR A 4 -22.143 -0.311 -32.796 1.00 0.00 O ATOM 39 CB THR A 4 -20.131 -2.989 -33.764 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.212 -2.668 -35.136 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.913 -4.496 -33.624 1.00 0.00 C ATOM 0 H THR A 4 -22.318 -2.273 -34.974 1.00 0.00 H new ATOM 0 HA THR A 4 -21.661 -3.284 -32.279 1.00 0.00 H new ATOM 0 HB THR A 4 -19.304 -2.458 -33.293 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.975 -4.774 -34.105 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.871 -4.761 -32.568 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.737 -5.029 -34.099 1.00 0.00 H new ATOM 48 N THR A 5 -20.281 -0.966 -31.717 1.00 0.00 N ATOM 49 CA THR A 5 -20.054 0.342 -31.110 1.00 0.00 C ATOM 50 C THR A 5 -19.076 1.158 -31.947 1.00 0.00 C ATOM 51 O THR A 5 -18.194 0.607 -32.607 1.00 0.00 O ATOM 52 CB THR A 5 -19.501 0.172 -29.693 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.408 -0.720 -29.741 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.579 -0.416 -28.783 1.00 0.00 C ATOM 0 H THR A 5 -19.588 -1.674 -31.473 1.00 0.00 H new ATOM 0 HA THR A 5 -21.006 0.872 -31.066 1.00 0.00 H new ATOM 0 HB THR A 5 -19.188 1.141 -29.303 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.180 -0.535 -27.776 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.438 0.255 -28.756 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.889 -1.388 -29.167 1.00 0.00 H new ATOM 61 N PRO A 6 -19.217 2.455 -31.927 1.00 0.00 N ATOM 62 CA PRO A 6 -18.343 3.379 -32.699 1.00 0.00 C ATOM 63 C PRO A 6 -16.868 3.002 -32.582 1.00 0.00 C ATOM 64 O PRO A 6 -16.487 2.213 -31.718 1.00 0.00 O ATOM 65 CB PRO A 6 -18.603 4.761 -32.079 1.00 0.00 C ATOM 66 CG PRO A 6 -19.608 4.568 -30.982 1.00 0.00 C ATOM 67 CD PRO A 6 -20.228 3.185 -31.164 1.00 0.00 C ATOM 0 HA PRO A 6 -18.567 3.346 -33.765 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.680 5.187 -31.686 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.980 5.456 -32.830 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.130 4.648 -30.006 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.376 5.341 -31.025 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.430 2.707 -30.206 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.175 3.237 -31.700 1.00 0.00 H new ATOM 75 N LEU A 7 -16.046 3.572 -33.456 1.00 0.00 N ATOM 76 CA LEU A 7 -14.616 3.289 -33.442 1.00 0.00 C ATOM 77 C LEU A 7 -13.966 3.875 -32.192 1.00 0.00 C ATOM 78 O LEU A 7 -14.109 5.063 -31.905 1.00 0.00 O ATOM 79 CB LEU A 7 -13.954 3.880 -34.687 1.00 0.00 C ATOM 80 CG LEU A 7 -13.156 2.791 -35.407 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.146 2.173 -34.440 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.113 1.706 -35.906 1.00 0.00 C ATOM 0 H LEU A 7 -16.343 4.228 -34.178 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.479 2.208 -33.437 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.712 4.291 -35.354 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.296 4.702 -34.406 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.626 3.228 -36.253 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.578 1.397 -34.954 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.465 2.945 -34.083 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.674 1.735 -33.593 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.546 0.929 -36.419 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.642 1.270 -35.059 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.833 2.145 -36.596 1.00 0.00 H new ATOM 94 N LYS A 8 -13.254 3.032 -31.451 1.00 0.00 N ATOM 95 CA LYS A 8 -12.586 3.477 -30.233 1.00 0.00 C ATOM 96 C LYS A 8 -13.611 3.903 -29.185 1.00 0.00 C ATOM 97 O LYS A 8 -14.689 4.384 -29.530 1.00 0.00 O ATOM 98 CB LYS A 8 -11.658 4.653 -30.547 1.00 0.00 C ATOM 99 CG LYS A 8 -12.133 5.895 -29.791 1.00 0.00 C ATOM 100 CD LYS A 8 -11.248 7.088 -30.162 1.00 0.00 C ATOM 101 CE LYS A 8 -10.759 7.776 -28.886 1.00 0.00 C ATOM 102 NZ LYS A 8 -11.933 8.210 -28.076 1.00 0.00 N ATOM 0 H LYS A 8 -13.125 2.044 -31.670 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.001 2.647 -29.837 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.635 4.409 -30.260 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.651 4.848 -31.619 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.173 6.109 -30.039 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.091 5.718 -28.716 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.398 6.753 -30.756 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.808 7.793 -30.776 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.136 7.093 -28.307 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.139 8.636 -29.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.689 9.070 -27.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.736 8.409 -28.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.194 7.454 -27.411 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.335 3.751 -27.919 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.225 -3.570 -35.961 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.950 -2.390 -35.700 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.169 -1.662 -37.028 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.912 -0.427 -36.806 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.941 -2.576 -37.981 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.036 -1.960 -39.256 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.206 -3.912 -38.113 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.960 -3.703 -38.764 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.961 -4.500 -36.722 1.00 0.00 C HETATM 129 C6 A2G A 10 -18.148 -5.790 -36.844 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.765 -5.475 -36.905 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.431 0.746 -37.204 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.347 0.866 -37.775 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.325 1.957 -36.963 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.268 -4.241 -38.326 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.333 -2.311 -39.842 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.817 -0.464 -36.337 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.268 1.824 -37.493 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.520 2.059 -35.895 1.00 0.00 H new HETATM 0 H8 A2G A 10 -19.827 2.855 -37.328 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.447 -6.337 -37.738 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.916 -4.715 -36.242 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.812 -4.604 -38.698 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.942 -2.749 -37.587 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.204 -1.411 -37.468 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.619 -4.572 -36.554 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.347 -6.439 -35.991 1.00 0.00 H new HETATM 148 O A2G A 11 -17.038 0.060 -28.020 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.187 -0.095 -29.414 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.046 -0.979 -29.921 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.157 -1.162 -31.364 1.00 0.00 N HETATM 152 C3 A2G A 11 -16.108 -2.334 -29.213 1.00 0.00 C HETATM 153 O3 A2G A 11 -14.978 -3.112 -29.581 1.00 0.00 O HETATM 154 C4 A2G A 11 -16.105 -2.116 -27.698 1.00 0.00 C HETATM 155 O4 A2G A 11 -14.855 -1.573 -27.299 1.00 0.00 O HETATM 156 C5 A2G A 11 -17.228 -1.149 -27.319 1.00 0.00 C HETATM 157 C6 A2G A 11 -17.175 -0.859 -25.818 1.00 0.00 C HETATM 158 O6 A2G A 11 -18.496 -0.767 -25.307 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.148 -0.859 -32.174 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.074 -0.414 -31.770 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.403 -1.045 -33.666 1.00 0.00 C HETATM 0 HO4 A2G A 11 -14.900 -0.594 -27.325 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -14.246 -2.944 -28.951 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.024 -1.529 -31.758 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.646 -2.089 -33.866 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.236 -0.413 -33.974 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.510 -0.767 -34.225 1.00 0.00 H new HETATM 0 H6 A2G A 11 -16.637 0.071 -25.635 1.00 0.00 H new HETATM 0 H5 A2G A 11 -18.192 -1.591 -27.571 1.00 0.00 H new HETATM 0 H4 A2G A 11 -16.263 -3.070 -27.194 1.00 0.00 H new HETATM 0 H3 A2G A 11 -17.019 -2.856 -29.504 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.091 -0.499 -29.705 1.00 0.00 H new HETATM 0 H15 A2G A 11 -18.463 -0.583 -24.345 1.00 0.00 H new HETATM 0 H14 A2G A 11 -16.629 -1.649 -25.303 1.00 0.00 H new