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 USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= -0.0499 (180deg=-0.461) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0524 USER MOD Single : A 10 A2G O4 : rot 142:sc= 0.26 USER MOD Single : A 10 A2G O6 : rot 15:sc= 0.803 USER MOD Single : A 11 A2G O3 : rot 90:sc= 0.0602 USER MOD Single : A 11 A2G O4 : rot 86:sc= 0.0704 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.697 -6.407 -37.658 1.00 0.00 C HETATM 2 O ACE A 1 -27.255 -5.799 -36.745 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.437 -6.725 -38.954 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.918 -6.260 -39.793 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.468 -7.805 -39.100 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.454 -6.337 -38.897 1.00 0.00 H new ATOM 7 N PRO A 2 -25.458 -6.808 -37.570 1.00 0.00 N ATOM 8 CA PRO A 2 -24.613 -6.570 -36.369 1.00 0.00 C ATOM 9 C PRO A 2 -24.751 -5.142 -35.846 1.00 0.00 C ATOM 10 O PRO A 2 -25.221 -4.254 -36.555 1.00 0.00 O ATOM 11 CB PRO A 2 -23.178 -6.838 -36.850 1.00 0.00 C ATOM 12 CG PRO A 2 -23.264 -7.212 -38.300 1.00 0.00 C ATOM 13 CD PRO A 2 -24.726 -7.531 -38.607 1.00 0.00 C ATOM 0 HA PRO A 2 -24.907 -7.212 -35.538 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -22.555 -5.954 -36.716 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -22.721 -7.641 -36.271 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -22.910 -6.395 -38.928 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.631 -8.074 -38.512 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.009 -7.196 -39.605 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.921 -8.603 -38.563 1.00 0.00 H new ATOM 21 N THR A 3 -24.338 -4.932 -34.600 1.00 0.00 N ATOM 22 CA THR A 3 -24.421 -3.609 -33.992 1.00 0.00 C ATOM 23 C THR A 3 -23.288 -3.407 -32.992 1.00 0.00 C ATOM 24 O THR A 3 -23.057 -4.248 -32.122 1.00 0.00 O ATOM 25 CB THR A 3 -25.767 -3.443 -33.282 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.677 -2.379 -32.344 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.125 -4.739 -32.554 1.00 0.00 C ATOM 0 H THR A 3 -23.946 -5.654 -33.996 1.00 0.00 H new ATOM 0 HA THR A 3 -24.332 -2.862 -34.780 1.00 0.00 H new ATOM 0 HB THR A 3 -26.540 -3.217 -34.016 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.538 -2.270 -31.889 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.083 -4.620 -32.049 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.194 -5.554 -33.274 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.354 -4.968 -31.819 1.00 0.00 H new ATOM 35 N THR A 4 -22.583 -2.288 -33.121 1.00 0.00 N ATOM 36 CA THR A 4 -21.474 -1.986 -32.223 1.00 0.00 C ATOM 37 C THR A 4 -21.489 -0.512 -31.831 1.00 0.00 C ATOM 38 O THR A 4 -22.478 0.188 -32.047 1.00 0.00 O ATOM 39 CB THR A 4 -20.145 -2.323 -32.901 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.325 -2.267 -34.300 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.708 -3.737 -32.516 1.00 0.00 C ATOM 0 H THR A 4 -22.758 -1.579 -33.834 1.00 0.00 H new ATOM 0 HA THR A 4 -21.585 -2.591 -31.323 1.00 0.00 H new ATOM 0 HB THR A 4 -19.383 -1.611 -32.584 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.761 -3.970 -33.002 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.585 -3.798 -31.435 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.466 -4.452 -32.836 1.00 0.00 H new ATOM 48 N THR A 5 -20.386 -0.048 -31.252 1.00 0.00 N ATOM 49 CA THR A 5 -20.283 1.345 -30.832 1.00 0.00 C ATOM 50 C THR A 5 -19.618 2.184 -31.918 1.00 0.00 C ATOM 51 O THR A 5 -19.007 1.651 -32.844 1.00 0.00 O ATOM 52 CB THR A 5 -19.470 1.443 -29.539 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.851 0.198 -29.302 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.397 1.765 -28.367 1.00 0.00 C ATOM 0 H THR A 5 -19.557 -0.611 -31.064 1.00 0.00 H new ATOM 0 HA THR A 5 -21.289 1.727 -30.658 1.00 0.00 H new ATOM 0 HB THR A 5 -18.722 2.230 -29.635 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.813 1.834 -27.449 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.898 2.715 -28.550 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.142 0.976 -28.265 1.00 0.00 H new ATOM 61 N PRO A 6 -19.731 3.480 -31.818 1.00 0.00 N ATOM 62 CA PRO A 6 -19.150 4.424 -32.810 1.00 0.00 C ATOM 63 C PRO A 6 -17.636 4.558 -32.655 1.00 0.00 C ATOM 64 O PRO A 6 -17.042 5.541 -33.096 1.00 0.00 O ATOM 65 CB PRO A 6 -19.847 5.763 -32.520 1.00 0.00 C ATOM 66 CG PRO A 6 -20.796 5.527 -31.382 1.00 0.00 C ATOM 67 CD PRO A 6 -20.424 4.189 -30.744 1.00 0.00 C ATOM 0 HA PRO A 6 -19.307 4.078 -33.832 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.117 6.529 -32.260 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.382 6.118 -33.401 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.726 6.333 -30.651 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.826 5.509 -31.739 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.783 4.324 -29.873 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.307 3.645 -30.408 1.00 0.00 H new ATOM 75 N LEU A 7 -17.021 3.561 -32.026 1.00 0.00 N ATOM 76 CA LEU A 7 -15.578 3.578 -31.819 1.00 0.00 C ATOM 77 C LEU A 7 -14.846 3.378 -33.143 1.00 0.00 C ATOM 78 O LEU A 7 -15.440 2.954 -34.134 1.00 0.00 O ATOM 79 CB LEU A 7 -15.178 2.471 -30.841 1.00 0.00 C ATOM 80 CG LEU A 7 -14.773 3.094 -29.504 1.00 0.00 C ATOM 81 CD1 LEU A 7 -16.004 3.706 -28.832 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.182 2.013 -28.597 1.00 0.00 C ATOM 0 H LEU A 7 -17.495 2.738 -31.654 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.300 4.547 -31.404 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.009 1.781 -30.696 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.350 1.891 -31.250 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.029 3.872 -29.676 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.715 4.150 -27.879 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.426 4.476 -29.478 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.748 2.929 -28.659 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.893 2.456 -27.644 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.926 1.235 -28.425 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.305 1.576 -29.075 1.00 0.00 H new ATOM 94 N LYS A 8 -13.553 3.686 -33.150 1.00 0.00 N ATOM 95 CA LYS A 8 -12.749 3.536 -34.358 1.00 0.00 C ATOM 96 C LYS A 8 -12.344 2.079 -34.554 1.00 0.00 C ATOM 97 O LYS A 8 -11.849 1.709 -35.620 1.00 0.00 O ATOM 98 CB LYS A 8 -11.496 4.408 -34.262 1.00 0.00 C ATOM 99 CG LYS A 8 -10.475 3.737 -33.342 1.00 0.00 C ATOM 100 CD LYS A 8 -9.516 4.792 -32.787 1.00 0.00 C ATOM 101 CE LYS A 8 -8.215 4.118 -32.345 1.00 0.00 C ATOM 102 NZ LYS A 8 -7.442 3.694 -33.545 1.00 0.00 N ATOM 0 H LYS A 8 -13.043 4.038 -32.340 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.347 3.853 -35.212 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.066 4.556 -35.253 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.755 5.394 -33.877 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.986 3.229 -32.524 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.919 2.978 -33.891 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.308 5.545 -33.547 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.975 5.308 -31.944 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.623 4.807 -31.743 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.435 3.254 -31.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.428 3.669 -33.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.753 2.747 -33.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.604 4.369 -34.319 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.525 1.225 -33.585 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.471 -3.295 -35.275 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.113 -2.072 -34.993 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.428 -1.380 -36.321 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.089 -0.103 -36.077 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.330 -2.288 -37.159 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.520 -1.712 -38.443 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.671 -3.661 -37.310 1.00 0.00 C HETATM 127 O4 A2G A 10 -18.487 -3.537 -38.084 1.00 0.00 O HETATM 128 C5 A2G A 10 -19.321 -4.213 -35.927 1.00 0.00 C HETATM 129 C6 A2G A 10 -18.583 -5.545 -36.074 1.00 0.00 C HETATM 130 O6 A2G A 10 -17.199 -5.300 -36.275 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.521 1.045 -36.432 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.421 1.106 -36.980 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.292 2.314 -36.084 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.795 -4.129 -37.721 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.894 -2.117 -39.079 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.004 -0.091 -35.626 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.264 2.295 -36.576 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.433 2.370 -35.005 1.00 0.00 H new HETATM 0 H8 A2G A 10 -19.731 3.185 -36.422 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.989 -6.107 -36.915 1.00 0.00 H new HETATM 0 H5 A2G A 10 -20.235 -4.363 -35.353 1.00 0.00 H new HETATM 0 H4 A2G A 10 -20.361 -4.341 -37.809 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.295 -2.399 -36.664 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.500 -1.191 -36.861 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.992 -4.373 -36.033 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.730 -6.154 -35.182 1.00 0.00 H new HETATM 148 O A2G A 11 -17.886 0.282 -27.178 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.653 0.322 -28.568 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.743 -0.852 -28.934 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.469 -0.847 -30.366 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.427 -2.160 -28.534 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.538 -3.246 -28.751 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.811 -2.104 -27.054 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.633 -2.070 -26.261 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.639 -0.845 -26.789 1.00 0.00 C HETATM 157 C6 A2G A 11 -18.951 -0.736 -25.296 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.203 -0.089 -25.119 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.227 -0.750 -30.828 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.243 -0.660 -30.093 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.072 -0.715 -32.345 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.330 -1.143 -26.165 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.013 -3.406 -27.939 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.244 -0.919 -31.025 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.481 -1.630 -32.774 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.609 0.145 -32.746 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.016 -0.635 -32.601 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.165 -0.175 -24.790 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.570 -0.896 -27.353 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.398 -2.986 -26.797 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.324 -2.299 -29.137 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.797 -0.758 -28.401 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.404 -0.021 -24.162 1.00 0.00 H new HETATM 0 H14 A2G A 11 -18.976 -1.728 -24.846 1.00 0.00 H new