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+ 156:sc= -0.0161 (180deg=-0.948) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0565 USER MOD Single : A 10 A2G O4 : rot 123:sc= 0.826 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.0195! USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0552 USER MOD Single : A 11 A2G O4 : rot 88:sc= 0.0766 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -22.040 -6.748 -35.391 1.00 0.00 C HETATM 2 O ACE A 1 -21.332 -5.750 -35.258 1.00 0.00 O HETATM 3 CH3 ACE A 1 -21.918 -7.929 -34.434 1.00 0.00 C HETATM 0 H1 ACE A 1 -22.873 -8.092 -33.934 1.00 0.00 H new HETATM 0 H2 ACE A 1 -21.643 -8.823 -34.993 1.00 0.00 H new HETATM 0 H3 ACE A 1 -21.151 -7.716 -33.690 1.00 0.00 H new ATOM 7 N PRO A 2 -22.923 -6.849 -36.346 1.00 0.00 N ATOM 8 CA PRO A 2 -23.154 -5.780 -37.354 1.00 0.00 C ATOM 9 C PRO A 2 -23.216 -4.395 -36.714 1.00 0.00 C ATOM 10 O PRO A 2 -22.559 -3.460 -37.169 1.00 0.00 O ATOM 11 CB PRO A 2 -24.501 -6.143 -38.000 1.00 0.00 C ATOM 12 CG PRO A 2 -24.982 -7.399 -37.332 1.00 0.00 C ATOM 13 CD PRO A 2 -23.801 -7.997 -36.571 1.00 0.00 C ATOM 0 HA PRO A 2 -22.340 -5.729 -38.077 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.222 -5.336 -37.869 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.386 -6.296 -39.073 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.805 -7.180 -36.652 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.359 -8.106 -38.071 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.117 -8.451 -35.632 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.304 -8.775 -37.149 1.00 0.00 H new ATOM 21 N THR A 3 -24.012 -4.273 -35.657 1.00 0.00 N ATOM 22 CA THR A 3 -24.153 -2.999 -34.961 1.00 0.00 C ATOM 23 C THR A 3 -23.138 -2.892 -33.827 1.00 0.00 C ATOM 24 O THR A 3 -22.959 -3.830 -33.051 1.00 0.00 O ATOM 25 CB THR A 3 -25.569 -2.865 -34.396 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.587 -1.850 -33.402 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.001 -4.196 -33.778 1.00 0.00 C ATOM 0 H THR A 3 -24.566 -5.035 -35.266 1.00 0.00 H new ATOM 0 HA THR A 3 -23.970 -2.195 -35.674 1.00 0.00 H new ATOM 0 HB THR A 3 -26.257 -2.599 -35.198 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.494 -1.762 -33.041 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.010 -4.100 -33.376 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.987 -4.973 -34.542 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.314 -4.464 -32.975 1.00 0.00 H new ATOM 35 N THR A 4 -22.478 -1.742 -33.739 1.00 0.00 N ATOM 36 CA THR A 4 -21.482 -1.523 -32.695 1.00 0.00 C ATOM 37 C THR A 4 -21.604 -0.113 -32.126 1.00 0.00 C ATOM 38 O THR A 4 -22.439 0.675 -32.569 1.00 0.00 O ATOM 39 CB THR A 4 -20.077 -1.727 -33.264 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.101 -1.435 -34.643 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.646 -3.183 -33.074 1.00 0.00 C ATOM 0 H THR A 4 -22.612 -0.953 -34.372 1.00 0.00 H new ATOM 0 HA THR A 4 -21.657 -2.241 -31.894 1.00 0.00 H new ATOM 0 HB THR A 4 -19.376 -1.072 -32.747 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.645 -3.322 -33.481 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.643 -3.426 -32.011 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.344 -3.840 -33.594 1.00 0.00 H new ATOM 48 N THR A 5 -20.765 0.197 -31.142 1.00 0.00 N ATOM 49 CA THR A 5 -20.788 1.515 -30.520 1.00 0.00 C ATOM 50 C THR A 5 -19.742 2.426 -31.155 1.00 0.00 C ATOM 51 O THR A 5 -18.737 1.958 -31.689 1.00 0.00 O ATOM 52 CB THR A 5 -20.513 1.389 -29.019 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.767 0.213 -28.795 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.836 1.289 -28.257 1.00 0.00 C ATOM 0 H THR A 5 -20.066 -0.441 -30.761 1.00 0.00 H new ATOM 0 HA THR A 5 -21.775 1.951 -30.674 1.00 0.00 H new ATOM 0 HB THR A 5 -19.961 2.263 -28.673 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.635 1.199 -27.189 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.430 2.184 -28.441 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.387 0.412 -28.597 1.00 0.00 H new ATOM 61 N PRO A 6 -19.966 3.711 -31.105 1.00 0.00 N ATOM 62 CA PRO A 6 -19.045 4.718 -31.695 1.00 0.00 C ATOM 63 C PRO A 6 -17.584 4.419 -31.366 1.00 0.00 C ATOM 64 O PRO A 6 -17.003 5.027 -30.467 1.00 0.00 O ATOM 65 CB PRO A 6 -19.482 6.052 -31.069 1.00 0.00 C ATOM 66 CG PRO A 6 -20.628 5.750 -30.149 1.00 0.00 C ATOM 67 CD PRO A 6 -21.126 4.345 -30.479 1.00 0.00 C ATOM 0 HA PRO A 6 -19.101 4.724 -32.784 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.658 6.509 -30.521 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.783 6.760 -31.841 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.309 5.809 -29.108 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.427 6.480 -30.280 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.441 3.810 -29.583 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.982 4.370 -31.153 1.00 0.00 H new ATOM 75 N LEU A 7 -16.998 3.478 -32.100 1.00 0.00 N ATOM 76 CA LEU A 7 -15.605 3.110 -31.881 1.00 0.00 C ATOM 77 C LEU A 7 -15.124 2.157 -32.970 1.00 0.00 C ATOM 78 O LEU A 7 -15.923 1.634 -33.748 1.00 0.00 O ATOM 79 CB LEU A 7 -15.449 2.444 -30.513 1.00 0.00 C ATOM 80 CG LEU A 7 -14.153 2.924 -29.856 1.00 0.00 C ATOM 81 CD1 LEU A 7 -14.408 4.244 -29.127 1.00 0.00 C ATOM 82 CD2 LEU A 7 -13.673 1.874 -28.852 1.00 0.00 C ATOM 0 H LEU A 7 -17.463 2.960 -32.846 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.001 4.017 -31.915 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.302 2.687 -29.879 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.433 1.360 -30.624 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.391 3.073 -30.621 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.485 4.586 -28.659 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.752 4.993 -29.840 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.169 4.096 -28.361 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.750 2.214 -28.383 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.436 1.726 -28.087 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.491 0.932 -29.370 1.00 0.00 H new ATOM 94 N LYS A 8 -13.815 1.936 -33.021 1.00 0.00 N ATOM 95 CA LYS A 8 -13.240 1.043 -34.021 1.00 0.00 C ATOM 96 C LYS A 8 -11.851 0.580 -33.589 1.00 0.00 C ATOM 97 O LYS A 8 -11.397 -0.489 -33.998 1.00 0.00 O ATOM 98 CB LYS A 8 -13.144 1.760 -35.369 1.00 0.00 C ATOM 99 CG LYS A 8 -13.058 0.725 -36.493 1.00 0.00 C ATOM 100 CD LYS A 8 -12.967 1.443 -37.841 1.00 0.00 C ATOM 101 CE LYS A 8 -12.293 0.525 -38.863 1.00 0.00 C ATOM 102 NZ LYS A 8 -12.786 -0.869 -38.680 1.00 0.00 N ATOM 0 H LYS A 8 -13.137 2.359 -32.387 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.888 0.172 -34.119 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.014 2.400 -35.515 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.266 2.406 -35.387 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.186 0.087 -36.349 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.934 0.076 -36.473 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.963 1.719 -38.186 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.398 2.367 -37.735 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.509 0.869 -39.875 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.211 0.558 -38.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.673 -1.397 -39.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.238 -1.335 -37.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.791 -0.850 -38.414 1.00 0.00 H new HETATM 116 N NH2 A 9 -11.147 1.325 -32.782 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -17.951 -2.059 -35.305 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.852 -0.990 -35.124 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.073 -0.316 -36.479 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.997 0.804 -36.339 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.637 -1.343 -37.464 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.724 -0.762 -38.756 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.713 -2.562 -37.514 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.465 -2.187 -38.078 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.493 -3.093 -36.096 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.500 -4.257 -36.129 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.368 -3.891 -36.903 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.646 2.032 -36.701 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.541 2.304 -37.171 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.683 3.126 -36.464 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.745 -2.396 -37.447 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.930 -1.003 -39.277 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.928 0.641 -35.957 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.590 2.895 -37.023 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.917 3.181 -35.401 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.284 4.084 -36.798 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.974 -5.142 -36.554 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.442 -3.434 -35.683 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.169 -3.339 -38.127 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.630 -1.652 -37.138 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.123 0.065 -36.854 1.00 0.00 H new HETATM 0 H15 A2G A 10 -15.731 -4.636 -36.924 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.193 -4.516 -35.116 1.00 0.00 H new HETATM 148 O A2G A 11 -18.808 0.633 -26.710 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.572 0.459 -28.088 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.654 -0.752 -28.267 1.00 0.00 C HETATM 151 N2 A2G A 11 -17.376 -0.967 -29.682 1.00 0.00 N HETATM 152 C3 A2G A 11 -18.329 -1.988 -27.669 1.00 0.00 C HETATM 153 O3 A2G A 11 -17.432 -3.086 -27.714 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.716 -1.704 -26.216 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.540 -1.539 -25.437 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.554 -0.425 -26.151 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.868 -0.087 -24.693 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.817 0.969 -24.646 1.00 0.00 O HETATM 159 C7 A2G A 11 -16.130 -0.988 -30.143 1.00 0.00 C HETATM 160 O7 A2G A 11 -15.146 -0.828 -29.422 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.968 -1.270 -31.634 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.261 -0.600 -25.460 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.929 -3.132 -26.874 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -18.152 -1.104 -30.330 1.00 0.00 H new HETATM 0 H8B A2G A 11 -16.391 -2.247 -31.868 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.488 -0.503 -32.208 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.909 -1.262 -31.893 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.956 0.205 -24.172 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.484 -0.570 -26.700 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.297 -2.539 -25.825 1.00 0.00 H new HETATM 0 H3 A2G A 11 -19.224 -2.227 -28.244 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.710 -0.570 -27.753 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.020 1.185 -23.712 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.260 -0.966 -24.181 1.00 0.00 H new