USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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= 0.0425 USER MOD Single : A 4 THR OG1 : rot 69:sc= 0.31 USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= -0.748 (180deg=-1.4) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.067 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0995 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.330 -9.765 -48.801 1.00 0.00 C HETATM 2 O ACE A 1 -28.793 -10.886 -49.012 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.422 -8.670 -49.859 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.982 -7.825 -49.460 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.419 -8.344 -50.133 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.931 -9.058 -50.741 1.00 0.00 H new ATOM 7 N PRO A 2 -27.743 -9.456 -47.677 1.00 0.00 N ATOM 8 CA PRO A 2 -27.580 -10.421 -46.557 1.00 0.00 C ATOM 9 C PRO A 2 -28.858 -11.212 -46.292 1.00 0.00 C ATOM 10 O PRO A 2 -28.832 -12.249 -45.629 1.00 0.00 O ATOM 11 CB PRO A 2 -27.220 -9.545 -45.346 1.00 0.00 C ATOM 12 CG PRO A 2 -27.196 -8.123 -45.825 1.00 0.00 C ATOM 13 CD PRO A 2 -27.170 -8.153 -47.351 1.00 0.00 C ATOM 0 HA PRO A 2 -26.819 -11.169 -46.779 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.952 -9.671 -44.548 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.251 -9.831 -44.938 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.073 -7.583 -45.467 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.321 -7.602 -45.437 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.756 -7.339 -47.778 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.156 -8.053 -47.737 1.00 0.00 H new ATOM 21 N THR A 3 -29.975 -10.714 -46.814 1.00 0.00 N ATOM 22 CA THR A 3 -31.257 -11.382 -46.628 1.00 0.00 C ATOM 23 C THR A 3 -31.492 -12.409 -47.731 1.00 0.00 C ATOM 24 O THR A 3 -32.629 -12.796 -48.000 1.00 0.00 O ATOM 25 CB THR A 3 -32.389 -10.352 -46.637 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.837 -9.045 -46.586 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.293 -10.574 -45.424 1.00 0.00 C ATOM 0 H THR A 3 -30.018 -9.857 -47.365 1.00 0.00 H new ATOM 0 HA THR A 3 -31.241 -11.896 -45.667 1.00 0.00 H new ATOM 0 HB THR A 3 -32.976 -10.464 -47.549 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.560 -8.384 -46.593 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.099 -9.840 -45.431 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.716 -11.578 -45.464 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.709 -10.463 -44.510 1.00 0.00 H new ATOM 35 N THR A 4 -30.409 -12.846 -48.367 1.00 0.00 N ATOM 36 CA THR A 4 -30.510 -13.829 -49.440 1.00 0.00 C ATOM 37 C THR A 4 -29.244 -14.679 -49.511 1.00 0.00 C ATOM 38 O THR A 4 -28.192 -14.288 -49.005 1.00 0.00 O ATOM 39 CB THR A 4 -30.726 -13.119 -50.778 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.125 -11.776 -50.543 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.814 -13.842 -51.571 1.00 0.00 C ATOM 0 H THR A 4 -29.459 -12.538 -48.160 1.00 0.00 H new ATOM 0 HA THR A 4 -31.359 -14.480 -49.232 1.00 0.00 H new ATOM 0 HB THR A 4 -29.796 -13.128 -51.347 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.374 -11.273 -50.165 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.967 -13.335 -52.524 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.508 -14.872 -51.753 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.744 -13.835 -51.003 1.00 0.00 H new ATOM 49 N THR A 5 -29.352 -15.844 -50.142 1.00 0.00 N ATOM 50 CA THR A 5 -28.209 -16.742 -50.273 1.00 0.00 C ATOM 51 C THR A 5 -28.307 -17.548 -51.564 1.00 0.00 C ATOM 52 O THR A 5 -29.389 -17.710 -52.127 1.00 0.00 O ATOM 53 CB THR A 5 -28.151 -17.696 -49.076 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.451 -17.833 -48.543 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.235 -17.119 -47.996 1.00 0.00 C ATOM 0 H THR A 5 -30.213 -16.187 -50.568 1.00 0.00 H new ATOM 0 HA THR A 5 -27.300 -16.140 -50.301 1.00 0.00 H new ATOM 0 HB THR A 5 -27.766 -18.663 -49.400 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.198 -17.802 -47.147 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.232 -16.989 -48.401 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.622 -16.154 -47.668 1.00 0.00 H new ATOM 62 N PRO A 6 -27.198 -18.050 -52.035 1.00 0.00 N ATOM 63 CA PRO A 6 -27.137 -18.841 -53.293 1.00 0.00 C ATOM 64 C PRO A 6 -28.264 -19.866 -53.380 1.00 0.00 C ATOM 65 O PRO A 6 -28.025 -21.072 -53.337 1.00 0.00 O ATOM 66 CB PRO A 6 -25.769 -19.540 -53.240 1.00 0.00 C ATOM 67 CG PRO A 6 -25.112 -19.123 -51.957 1.00 0.00 C ATOM 68 CD PRO A 6 -25.880 -17.918 -51.418 1.00 0.00 C ATOM 0 HA PRO A 6 -27.255 -18.207 -54.171 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.888 -20.623 -53.278 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.157 -19.256 -54.096 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.126 -19.940 -51.236 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.066 -18.866 -52.128 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.943 -17.936 -50.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.400 -16.979 -51.694 1.00 0.00 H new ATOM 76 N LEU A 7 -29.494 -19.376 -53.503 1.00 0.00 N ATOM 77 CA LEU A 7 -30.651 -20.258 -53.609 1.00 0.00 C ATOM 78 C LEU A 7 -30.721 -20.884 -54.998 1.00 0.00 C ATOM 79 O LEU A 7 -30.069 -21.893 -55.268 1.00 0.00 O ATOM 80 CB LEU A 7 -31.934 -19.472 -53.335 1.00 0.00 C ATOM 81 CG LEU A 7 -33.135 -20.417 -53.401 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.090 -21.386 -52.218 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.428 -19.600 -53.341 1.00 0.00 C ATOM 0 H LEU A 7 -29.714 -18.380 -53.532 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.548 -21.052 -52.870 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.882 -19.001 -52.353 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.046 -18.672 -54.067 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.102 -20.981 -54.333 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.946 -22.059 -52.266 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.169 -21.967 -52.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.123 -20.823 -51.285 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.285 -20.272 -53.388 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.459 -19.036 -52.409 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.462 -18.909 -54.184 1.00 0.00 H new ATOM 95 N LYS A 8 -31.518 -20.280 -55.874 1.00 0.00 N ATOM 96 CA LYS A 8 -31.664 -20.787 -57.233 1.00 0.00 C ATOM 97 C LYS A 8 -30.472 -20.374 -58.090 1.00 0.00 C ATOM 98 O LYS A 8 -30.111 -21.079 -59.033 1.00 0.00 O ATOM 99 CB LYS A 8 -32.954 -20.246 -57.855 1.00 0.00 C ATOM 100 CG LYS A 8 -34.137 -20.568 -56.939 1.00 0.00 C ATOM 101 CD LYS A 8 -35.424 -20.615 -57.765 1.00 0.00 C ATOM 102 CE LYS A 8 -35.585 -19.304 -58.534 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.297 -18.156 -57.627 1.00 0.00 N ATOM 0 H LYS A 8 -32.068 -19.446 -55.669 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.708 -21.875 -57.193 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.876 -19.169 -58.001 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.110 -20.690 -58.838 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.976 -21.525 -56.442 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.221 -19.813 -56.157 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.392 -21.455 -58.459 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -36.282 -20.774 -57.112 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.908 -19.285 -59.388 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -36.598 -19.224 -58.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -35.856 -17.331 -57.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.550 -18.413 -56.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.284 -17.923 -57.673 1.00 0.00 H new HETATM 117 N NH2 A 9 -29.836 -19.268 -57.818 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.330 -20.141 -48.202 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.956 -19.099 -48.914 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.450 -19.129 -48.591 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.148 -18.098 -49.348 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.642 -18.902 -47.090 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.005 -19.110 -46.750 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.765 -19.882 -46.309 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.265 -21.200 -46.477 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.329 -19.809 -46.831 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.456 -20.817 -46.081 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.466 -20.511 -44.694 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.148 -18.405 -50.168 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.544 -19.558 -50.339 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.794 -17.240 -50.910 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.809 -21.629 -47.231 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.130 -20.034 -46.449 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.864 -17.124 -49.247 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.204 -16.532 -50.190 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.045 -16.740 -51.524 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.595 -17.614 -51.547 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.436 -20.787 -46.464 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.935 -18.804 -46.681 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.779 -19.620 -45.251 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.357 -17.881 -46.838 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.863 -20.099 -48.868 1.00 10.00 H new HETATM 0 H15 A2G A 10 -27.908 -21.157 -44.212 1.00 10.00 H new HETATM 0 H14 A2G A 10 -28.828 -21.829 -46.244 1.00 10.00 H new