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 5 THR OG1 : rot 180:sc= 0.081 USER MOD Single : A 8 LYS NZ :NH3+ -144:sc= -0.259 (180deg=-1.37!) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0506 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0609 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0642 USER MOD Single : A 11 A2G O3 : rot 88:sc= 0.0553 USER MOD Single : A 11 A2G O4 : rot 129:sc= 0.492 USER MOD Single : A 11 A2G O6 : rot 180:sc= -1.17! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.870 -53.751 -19.444 1.00 0.00 C HETATM 2 O ACE A 1 -0.001 -53.966 -18.598 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.253 -53.255 -19.036 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.447 -52.291 -19.506 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.007 -53.973 -19.358 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.295 -53.146 -17.952 1.00 0.00 H new ATOM 7 N PRO A 2 -0.658 -53.933 -20.718 1.00 0.00 N ATOM 8 CA PRO A 2 0.640 -54.413 -21.264 1.00 0.00 C ATOM 9 C PRO A 2 1.828 -53.701 -20.621 1.00 0.00 C ATOM 10 O PRO A 2 1.704 -52.573 -20.143 1.00 0.00 O ATOM 11 CB PRO A 2 0.565 -54.099 -22.766 1.00 0.00 C ATOM 12 CG PRO A 2 -0.767 -53.454 -23.014 1.00 0.00 C ATOM 13 CD PRO A 2 -1.634 -53.701 -21.781 1.00 0.00 C ATOM 0 HA PRO A 2 0.793 -55.473 -21.062 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.376 -53.434 -23.062 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.668 -55.010 -23.356 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.648 -52.385 -23.191 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.237 -53.874 -23.903 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.271 -52.845 -21.561 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.290 -54.560 -21.918 1.00 0.00 H new ATOM 21 N THR A 3 2.979 -54.366 -20.615 1.00 0.00 N ATOM 22 CA THR A 3 4.182 -53.787 -20.029 1.00 0.00 C ATOM 23 C THR A 3 5.413 -54.172 -20.843 1.00 0.00 C ATOM 24 O THR A 3 5.304 -54.828 -21.878 1.00 0.00 O ATOM 25 CB THR A 3 4.348 -54.276 -18.587 1.00 0.00 C ATOM 26 OG1 THR A 3 4.479 -55.681 -18.601 1.00 0.00 O ATOM 27 CG2 THR A 3 3.111 -53.903 -17.768 1.00 0.00 C ATOM 0 H THR A 3 3.104 -55.300 -21.006 1.00 0.00 H new ATOM 0 HA THR A 3 4.081 -52.702 -20.036 1.00 0.00 H new ATOM 0 HB THR A 3 5.229 -53.814 -18.142 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.234 -54.253 -16.743 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.987 -52.820 -17.769 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.229 -54.370 -18.207 1.00 0.00 H new ATOM 34 N THR A 4 6.583 -53.758 -20.368 1.00 0.00 N ATOM 35 CA THR A 4 7.829 -54.065 -21.061 1.00 0.00 C ATOM 36 C THR A 4 8.905 -54.487 -20.065 1.00 0.00 C ATOM 37 O THR A 4 8.867 -54.106 -18.896 1.00 0.00 O ATOM 38 CB THR A 4 8.307 -52.840 -21.844 1.00 0.00 C ATOM 39 OG1 THR A 4 8.598 -51.806 -20.928 1.00 0.00 O ATOM 40 CG2 THR A 4 7.204 -52.365 -22.790 1.00 0.00 C ATOM 0 H THR A 4 6.695 -53.213 -19.513 1.00 0.00 H new ATOM 0 HA THR A 4 7.646 -54.888 -21.752 1.00 0.00 H new ATOM 0 HB THR A 4 9.193 -53.100 -22.424 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.551 -51.493 -23.344 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.955 -53.164 -23.489 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.319 -52.099 -22.212 1.00 0.00 H new ATOM 47 N THR A 5 9.865 -55.276 -20.538 1.00 0.00 N ATOM 48 CA THR A 5 10.945 -55.747 -19.680 1.00 0.00 C ATOM 49 C THR A 5 12.036 -54.688 -19.561 1.00 0.00 C ATOM 50 O THR A 5 12.195 -53.842 -20.441 1.00 0.00 O ATOM 51 CB THR A 5 11.543 -57.036 -20.252 1.00 0.00 C ATOM 52 OG1 THR A 5 11.375 -57.047 -21.662 1.00 0.00 O ATOM 53 CG2 THR A 5 10.832 -58.245 -19.641 1.00 0.00 C ATOM 0 H THR A 5 9.917 -55.600 -21.504 1.00 0.00 H new ATOM 0 HA THR A 5 10.536 -55.944 -18.689 1.00 0.00 H new ATOM 0 HB THR A 5 12.605 -57.083 -20.012 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.758 -57.870 -22.031 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.258 -59.162 -20.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.961 -58.234 -18.559 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.769 -58.201 -19.880 1.00 0.00 H new ATOM 61 N PRO A 6 12.782 -54.723 -18.491 1.00 0.00 N ATOM 62 CA PRO A 6 13.878 -53.752 -18.235 1.00 0.00 C ATOM 63 C PRO A 6 14.736 -53.516 -19.475 1.00 0.00 C ATOM 64 O PRO A 6 15.574 -54.345 -19.829 1.00 0.00 O ATOM 65 CB PRO A 6 14.709 -54.396 -17.113 1.00 0.00 C ATOM 66 CG PRO A 6 14.055 -55.706 -16.782 1.00 0.00 C ATOM 67 CD PRO A 6 12.663 -55.697 -17.407 1.00 0.00 C ATOM 0 HA PRO A 6 13.488 -52.771 -17.963 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.739 -54.549 -17.435 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.742 -53.749 -16.237 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.644 -56.537 -17.170 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.989 -55.839 -15.702 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.385 -56.682 -17.781 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.901 -55.403 -16.685 1.00 0.00 H new ATOM 75 N LEU A 7 14.519 -52.381 -20.132 1.00 0.00 N ATOM 76 CA LEU A 7 15.277 -52.047 -21.332 1.00 0.00 C ATOM 77 C LEU A 7 16.700 -51.634 -20.969 1.00 0.00 C ATOM 78 O LEU A 7 16.909 -50.819 -20.071 1.00 0.00 O ATOM 79 CB LEU A 7 14.588 -50.905 -22.084 1.00 0.00 C ATOM 80 CG LEU A 7 14.341 -51.325 -23.533 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.300 -52.446 -23.570 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.825 -50.124 -24.330 1.00 0.00 C ATOM 0 H LEU A 7 13.830 -51.682 -19.856 1.00 0.00 H new ATOM 0 HA LEU A 7 15.319 -52.929 -21.970 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.644 -50.655 -21.601 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.208 -50.009 -22.054 1.00 0.00 H new ATOM 0 HG LEU A 7 15.273 -51.681 -23.972 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.124 -52.745 -24.603 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.666 -53.301 -23.002 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.367 -52.091 -23.131 1.00 0.00 H new ATOM 0 HD21 LEU A 7 13.648 -50.422 -25.364 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.893 -49.769 -23.890 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.566 -49.325 -24.304 1.00 0.00 H new ATOM 94 N LYS A 8 17.673 -52.202 -21.674 1.00 0.00 N ATOM 95 CA LYS A 8 19.073 -51.885 -21.417 1.00 0.00 C ATOM 96 C LYS A 8 19.477 -50.609 -22.149 1.00 0.00 C ATOM 97 O LYS A 8 18.698 -50.071 -22.934 1.00 0.00 O ATOM 98 CB LYS A 8 19.962 -53.043 -21.874 1.00 0.00 C ATOM 99 CG LYS A 8 19.346 -53.704 -23.108 1.00 0.00 C ATOM 100 CD LYS A 8 18.415 -54.837 -22.670 1.00 0.00 C ATOM 101 CE LYS A 8 19.215 -56.133 -22.534 1.00 0.00 C ATOM 102 NZ LYS A 8 19.802 -56.495 -23.856 1.00 0.00 N ATOM 0 H LYS A 8 17.520 -52.879 -22.422 1.00 0.00 H new ATOM 0 HA LYS A 8 19.201 -51.730 -20.346 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.963 -52.678 -22.106 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.067 -53.773 -21.072 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.791 -52.967 -23.689 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.132 -54.094 -23.755 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.943 -54.587 -21.720 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.615 -54.966 -23.399 1.00 0.00 H new ATOM 0 HE2 LYS A 8 20.006 -56.009 -21.794 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.569 -56.936 -22.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.796 -57.529 -23.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.239 -56.062 -24.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.781 -56.147 -23.908 1.00 0.00 H new HETATM 116 N NH2 A 9 20.655 -50.092 -21.935 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.008 -55.877 -16.848 1.00 0.00 O HETATM 121 C1 A2G A 10 5.769 -56.105 -18.218 1.00 0.00 C HETATM 122 C2 A2G A 10 5.874 -57.609 -18.478 1.00 0.00 C HETATM 123 N2 A2G A 10 5.638 -57.893 -19.889 1.00 0.00 N HETATM 124 C3 A2G A 10 4.843 -58.340 -17.615 1.00 0.00 C HETATM 125 O3 A2G A 10 5.020 -59.742 -17.753 1.00 0.00 O HETATM 126 C4 A2G A 10 5.031 -57.944 -16.150 1.00 0.00 C HETATM 127 O4 A2G A 10 6.281 -58.430 -15.685 1.00 0.00 O HETATM 128 C5 A2G A 10 4.998 -56.418 -16.026 1.00 0.00 C HETATM 129 C6 A2G A 10 5.275 -56.012 -14.577 1.00 0.00 C HETATM 130 O6 A2G A 10 4.672 -56.952 -13.699 1.00 0.00 O HETATM 131 C7 A2G A 10 6.529 -58.563 -20.613 1.00 0.00 C HETATM 132 O7 A2G A 10 7.591 -58.980 -20.151 1.00 0.00 O HETATM 133 C8 A2G A 10 6.151 -58.832 -22.066 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.988 -57.796 -15.925 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.707 -60.048 -17.125 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.775 -57.572 -20.328 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.233 -59.419 -22.100 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.995 -57.885 -22.583 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.954 -59.384 -22.555 1.00 0.00 H new HETATM 0 H6 A2G A 10 4.880 -55.014 -14.386 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.018 -56.048 -16.328 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.229 -58.375 -15.551 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.839 -58.067 -17.939 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.875 -57.953 -18.219 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.850 -56.694 -12.771 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.350 -55.969 -14.399 1.00 0.00 H new HETATM 148 O A2G A 11 10.184 -50.675 -22.215 1.00 0.00 O HETATM 149 C1 A2G A 11 9.937 -51.369 -21.014 1.00 0.00 C HETATM 150 C2 A2G A 11 10.205 -50.414 -19.849 1.00 0.00 C HETATM 151 N2 A2G A 11 9.973 -51.094 -18.580 1.00 0.00 N HETATM 152 C3 A2G A 11 9.281 -49.199 -19.971 1.00 0.00 C HETATM 153 O3 A2G A 11 9.621 -48.247 -18.974 1.00 0.00 O HETATM 154 C4 A2G A 11 9.446 -48.567 -21.356 1.00 0.00 C HETATM 155 O4 A2G A 11 10.745 -48.005 -21.467 1.00 0.00 O HETATM 156 C5 A2G A 11 9.258 -49.634 -22.439 1.00 0.00 C HETATM 157 C6 A2G A 11 9.530 -49.025 -23.815 1.00 0.00 C HETATM 158 O6 A2G A 11 10.929 -49.019 -24.063 1.00 0.00 O HETATM 159 C7 A2G A 11 10.916 -51.144 -17.644 1.00 0.00 C HETATM 160 O7 A2G A 11 12.025 -50.629 -17.784 1.00 0.00 O HETATM 161 C8 A2G A 11 10.547 -51.870 -16.355 1.00 0.00 C HETATM 0 HO4 A2G A 11 11.171 -48.326 -22.289 1.00 0.00 H new HETATM 0 HO3 A2G A 11 10.324 -47.654 -19.314 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.072 -51.539 -18.407 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.691 -51.379 -15.893 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.293 -52.906 -16.581 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.393 -51.846 -15.669 1.00 0.00 H new HETATM 0 H6 A2G A 11 9.138 -48.009 -23.859 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.237 -50.015 -22.403 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.697 -47.786 -21.487 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.246 -49.514 -19.838 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.244 -50.085 -19.881 1.00 0.00 H new HETATM 0 H15 A2G A 11 11.103 -48.630 -24.945 1.00 0.00 H new HETATM 0 H14 A2G A 11 9.016 -49.598 -24.586 1.00 0.00 H new