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= -0.351 USER MOD Single : A 8 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.0573) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0501 USER MOD Single : A 10 A2G O4 : rot -166:sc= 0.5 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.363 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0544 USER MOD Single : A 11 A2G O4 : rot 133:sc= 0.56 USER MOD Single : A 11 A2G O6 : rot 35:sc= 0.916 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.337 -52.299 -18.765 1.00 0.00 C HETATM 2 O ACE A 1 0.497 -52.795 -18.006 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.554 -51.561 -18.217 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.545 -50.531 -18.572 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.463 -52.055 -18.559 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.524 -51.569 -17.127 1.00 0.00 H new ATOM 7 N PRO A 2 -0.226 -52.377 -20.063 1.00 0.00 N ATOM 8 CA PRO A 2 0.905 -53.066 -20.740 1.00 0.00 C ATOM 9 C PRO A 2 2.250 -52.711 -20.111 1.00 0.00 C ATOM 10 O PRO A 2 2.394 -51.663 -19.481 1.00 0.00 O ATOM 11 CB PRO A 2 0.839 -52.575 -22.195 1.00 0.00 C ATOM 12 CG PRO A 2 -0.322 -51.628 -22.285 1.00 0.00 C ATOM 13 CD PRO A 2 -1.168 -51.816 -21.029 1.00 0.00 C ATOM 0 HA PRO A 2 0.822 -54.150 -20.655 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.766 -52.076 -22.476 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.707 -53.413 -22.879 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.028 -50.599 -22.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.913 -51.830 -23.179 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.585 -50.871 -20.681 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.007 -52.488 -21.208 1.00 0.00 H new ATOM 21 N THR A 3 3.230 -53.590 -20.285 1.00 0.00 N ATOM 22 CA THR A 3 4.558 -53.361 -19.730 1.00 0.00 C ATOM 23 C THR A 3 5.634 -53.870 -20.684 1.00 0.00 C ATOM 24 O THR A 3 5.334 -54.330 -21.786 1.00 0.00 O ATOM 25 CB THR A 3 4.692 -54.071 -18.382 1.00 0.00 C ATOM 26 OG1 THR A 3 4.472 -55.451 -18.575 1.00 0.00 O ATOM 27 CG2 THR A 3 3.640 -53.538 -17.408 1.00 0.00 C ATOM 0 H THR A 3 3.131 -54.463 -20.803 1.00 0.00 H new ATOM 0 HA THR A 3 4.691 -52.288 -19.590 1.00 0.00 H new ATOM 0 HB THR A 3 5.687 -53.894 -17.974 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.740 -54.047 -16.450 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.785 -52.467 -17.267 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.644 -53.719 -17.813 1.00 0.00 H new ATOM 34 N THR A 4 6.889 -53.784 -20.253 1.00 0.00 N ATOM 35 CA THR A 4 8.002 -54.240 -21.078 1.00 0.00 C ATOM 36 C THR A 4 9.008 -55.019 -20.237 1.00 0.00 C ATOM 37 O THR A 4 9.140 -54.785 -19.036 1.00 0.00 O ATOM 38 CB THR A 4 8.696 -53.042 -21.728 1.00 0.00 C ATOM 39 OG1 THR A 4 9.256 -52.239 -20.710 1.00 0.00 O ATOM 40 CG2 THR A 4 7.675 -52.210 -22.506 1.00 0.00 C ATOM 0 H THR A 4 7.159 -53.406 -19.345 1.00 0.00 H new ATOM 0 HA THR A 4 7.609 -54.896 -21.854 1.00 0.00 H new ATOM 0 HB THR A 4 9.471 -53.394 -22.409 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.175 -51.358 -22.967 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.219 -52.826 -23.281 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.902 -51.852 -21.825 1.00 0.00 H new ATOM 47 N THR A 5 9.715 -55.946 -20.876 1.00 0.00 N ATOM 48 CA THR A 5 10.704 -56.756 -20.175 1.00 0.00 C ATOM 49 C THR A 5 12.024 -56.002 -20.051 1.00 0.00 C ATOM 50 O THR A 5 12.288 -55.062 -20.802 1.00 0.00 O ATOM 51 CB THR A 5 10.933 -58.069 -20.929 1.00 0.00 C ATOM 52 OG1 THR A 5 12.329 -58.302 -21.055 1.00 0.00 O ATOM 53 CG2 THR A 5 10.301 -57.978 -22.318 1.00 0.00 C ATOM 0 H THR A 5 9.622 -56.154 -21.870 1.00 0.00 H new ATOM 0 HA THR A 5 10.327 -56.972 -19.175 1.00 0.00 H new ATOM 0 HB THR A 5 10.475 -58.891 -20.378 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.478 -59.143 -21.536 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.464 -58.913 -22.854 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.230 -57.799 -22.220 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.757 -57.158 -22.872 1.00 0.00 H new ATOM 61 N PRO A 6 12.848 -56.398 -19.120 1.00 0.00 N ATOM 62 CA PRO A 6 14.167 -55.755 -18.877 1.00 0.00 C ATOM 63 C PRO A 6 14.920 -55.486 -20.178 1.00 0.00 C ATOM 64 O PRO A 6 15.542 -56.386 -20.743 1.00 0.00 O ATOM 65 CB PRO A 6 14.931 -56.762 -18.003 1.00 0.00 C ATOM 66 CG PRO A 6 14.020 -57.935 -17.788 1.00 0.00 C ATOM 67 CD PRO A 6 12.612 -57.505 -18.196 1.00 0.00 C ATOM 0 HA PRO A 6 14.056 -54.781 -18.400 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.854 -57.075 -18.492 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.211 -56.312 -17.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.347 -58.788 -18.382 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.038 -58.248 -16.744 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.067 -58.318 -18.675 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.023 -57.190 -17.335 1.00 0.00 H new ATOM 75 N LEU A 7 14.859 -54.243 -20.646 1.00 0.00 N ATOM 76 CA LEU A 7 15.539 -53.869 -21.880 1.00 0.00 C ATOM 77 C LEU A 7 15.608 -52.350 -22.014 1.00 0.00 C ATOM 78 O LEU A 7 14.638 -51.710 -22.420 1.00 0.00 O ATOM 79 CB LEU A 7 14.800 -54.456 -23.083 1.00 0.00 C ATOM 80 CG LEU A 7 15.699 -55.471 -23.790 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.909 -56.171 -24.897 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.901 -54.747 -24.402 1.00 0.00 C ATOM 0 H LEU A 7 14.350 -53.484 -20.193 1.00 0.00 H new ATOM 0 HA LEU A 7 16.553 -54.267 -21.849 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.878 -54.937 -22.757 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.519 -53.661 -23.773 1.00 0.00 H new ATOM 0 HG LEU A 7 16.047 -56.211 -23.069 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.551 -56.894 -25.400 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.052 -56.686 -24.463 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.560 -55.432 -25.618 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.543 -55.469 -24.906 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.552 -54.007 -25.122 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.465 -54.248 -23.614 1.00 0.00 H new ATOM 94 N LYS A 8 16.758 -51.782 -21.670 1.00 0.00 N ATOM 95 CA LYS A 8 16.942 -50.338 -21.757 1.00 0.00 C ATOM 96 C LYS A 8 18.423 -49.992 -21.881 1.00 0.00 C ATOM 97 O LYS A 8 18.871 -48.976 -21.350 1.00 0.00 O ATOM 98 CB LYS A 8 16.361 -49.663 -20.513 1.00 0.00 C ATOM 99 CG LYS A 8 15.654 -48.367 -20.918 1.00 0.00 C ATOM 100 CD LYS A 8 16.681 -47.376 -21.470 1.00 0.00 C ATOM 101 CE LYS A 8 15.989 -46.051 -21.794 1.00 0.00 C ATOM 102 NZ LYS A 8 15.747 -45.296 -20.532 1.00 0.00 N ATOM 0 H LYS A 8 17.572 -52.295 -21.331 1.00 0.00 H new ATOM 0 HA LYS A 8 16.421 -49.977 -22.644 1.00 0.00 H new ATOM 0 HB2 LYS A 8 15.659 -50.333 -20.017 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.155 -49.448 -19.798 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.893 -48.575 -21.670 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.142 -47.935 -20.058 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.475 -47.215 -20.741 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.149 -47.783 -22.366 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.608 -45.461 -22.470 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.045 -46.237 -22.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.780 -44.914 -20.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.865 -45.933 -19.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.428 -44.513 -20.460 1.00 0.00 H new HETATM 116 N NH2 A 9 19.213 -50.782 -22.556 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.072 -56.230 -17.064 1.00 0.00 O HETATM 121 C1 A2G A 10 5.648 -56.213 -18.408 1.00 0.00 C HETATM 122 C2 A2G A 10 5.350 -57.652 -18.835 1.00 0.00 C HETATM 123 N2 A2G A 10 4.913 -57.684 -20.225 1.00 0.00 N HETATM 124 C3 A2G A 10 4.262 -58.228 -17.927 1.00 0.00 C HETATM 125 O3 A2G A 10 4.072 -59.603 -18.231 1.00 0.00 O HETATM 126 C4 A2G A 10 4.687 -58.083 -16.464 1.00 0.00 C HETATM 127 O4 A2G A 10 5.818 -58.907 -16.217 1.00 0.00 O HETATM 128 C5 A2G A 10 5.046 -56.624 -16.180 1.00 0.00 C HETATM 129 C6 A2G A 10 5.557 -56.488 -14.744 1.00 0.00 C HETATM 130 O6 A2G A 10 5.164 -57.627 -13.993 1.00 0.00 O HETATM 131 C7 A2G A 10 5.641 -58.285 -21.161 1.00 0.00 C HETATM 132 O7 A2G A 10 6.711 -58.844 -20.921 1.00 0.00 O HETATM 133 C8 A2G A 10 5.090 -58.229 -22.582 1.00 0.00 C HETATM 0 HO4 A2G A 10 5.960 -58.987 -15.251 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.643 -60.148 -17.650 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.033 -57.238 -20.484 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.110 -58.706 -22.611 1.00 0.00 H new HETATM 0 H8A A2G A 10 4.997 -57.189 -22.895 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.768 -58.752 -23.256 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.157 -55.582 -14.288 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.164 -55.998 -16.314 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.867 -58.388 -15.814 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.330 -57.687 -18.089 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.255 -58.253 -18.745 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.492 -57.542 -13.074 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.643 -56.393 -14.740 1.00 0.00 H new HETATM 148 O A2G A 11 10.975 -51.290 -21.973 1.00 0.00 O HETATM 149 C1 A2G A 11 10.650 -52.083 -20.853 1.00 0.00 C HETATM 150 C2 A2G A 11 11.183 -51.384 -19.601 1.00 0.00 C HETATM 151 N2 A2G A 11 10.875 -52.174 -18.415 1.00 0.00 N HETATM 152 C3 A2G A 11 10.545 -49.998 -19.490 1.00 0.00 C HETATM 153 O3 A2G A 11 11.130 -49.293 -18.405 1.00 0.00 O HETATM 154 C4 A2G A 11 10.780 -49.223 -20.789 1.00 0.00 C HETATM 155 O4 A2G A 11 12.168 -48.956 -20.935 1.00 0.00 O HETATM 156 C5 A2G A 11 10.292 -50.056 -21.975 1.00 0.00 C HETATM 157 C6 A2G A 11 10.606 -49.326 -23.282 1.00 0.00 C HETATM 158 O6 A2G A 11 11.970 -49.527 -23.623 1.00 0.00 O HETATM 159 C7 A2G A 11 11.842 -52.668 -17.648 1.00 0.00 C HETATM 160 O7 A2G A 11 13.038 -52.494 -17.882 1.00 0.00 O HETATM 161 C8 A2G A 11 11.392 -53.469 -16.431 1.00 0.00 C HETATM 0 HO4 A2G A 11 12.450 -49.178 -21.847 1.00 0.00 H new HETATM 0 HO3 A2G A 11 11.933 -48.824 -18.715 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.901 -52.351 -18.170 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.787 -52.836 -15.782 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.800 -54.324 -16.757 1.00 0.00 H new HETATM 0 H8 A2G A 11 12.266 -53.820 -15.883 1.00 0.00 H new HETATM 0 H6 A2G A 11 10.401 -48.261 -23.174 1.00 0.00 H new HETATM 0 H5 A2G A 11 9.217 -50.213 -21.892 1.00 0.00 H new HETATM 0 H4 A2G A 11 10.230 -48.282 -20.757 1.00 0.00 H new HETATM 0 H3 A2G A 11 9.474 -50.104 -19.319 1.00 0.00 H new HETATM 0 H2 A2G A 11 12.266 -51.281 -19.676 1.00 0.00 H new HETATM 0 H15 A2G A 11 12.247 -50.426 -23.349 1.00 0.00 H new HETATM 0 H14 A2G A 11 9.963 -49.695 -24.081 1.00 0.00 H new