USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0577 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.0687 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.09 USER MOD Single : A 11 A2G O3 : rot 97:sc= 0.0641 USER MOD Single : A 11 A2G O4 : rot 142:sc= 0.798 USER MOD Single : A 11 A2G O6 : rot 31:sc= 1.13 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.586 -55.260 -18.412 1.00 0.00 C HETATM 2 O ACE A 1 0.467 -55.364 -17.785 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.928 -55.223 -17.689 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.436 -54.285 -17.912 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.544 -56.057 -18.023 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.764 -55.300 -16.614 1.00 0.00 H new ATOM 7 N PRO A 2 -0.612 -55.175 -19.714 1.00 0.00 N ATOM 8 CA PRO A 2 0.616 -55.198 -20.553 1.00 0.00 C ATOM 9 C PRO A 2 1.715 -54.305 -19.982 1.00 0.00 C ATOM 10 O PRO A 2 1.435 -53.291 -19.343 1.00 0.00 O ATOM 11 CB PRO A 2 0.154 -54.683 -21.926 1.00 0.00 C ATOM 12 CG PRO A 2 -1.312 -54.386 -21.811 1.00 0.00 C ATOM 13 CD PRO A 2 -1.817 -55.047 -20.531 1.00 0.00 C ATOM 0 HA PRO A 2 1.050 -56.197 -20.601 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.708 -53.788 -22.209 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.337 -55.429 -22.699 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.484 -53.310 -21.780 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.850 -54.770 -22.678 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.574 -54.438 -20.037 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.270 -56.018 -20.732 1.00 0.00 H new ATOM 21 N THR A 3 2.966 -54.691 -20.217 1.00 0.00 N ATOM 22 CA THR A 3 4.098 -53.918 -19.720 1.00 0.00 C ATOM 23 C THR A 3 5.240 -53.931 -20.732 1.00 0.00 C ATOM 24 O THR A 3 5.190 -54.651 -21.729 1.00 0.00 O ATOM 25 CB THR A 3 4.585 -54.499 -18.391 1.00 0.00 C ATOM 26 OG1 THR A 3 4.970 -55.841 -18.601 1.00 0.00 O ATOM 27 CG2 THR A 3 3.453 -54.465 -17.364 1.00 0.00 C ATOM 0 H THR A 3 3.219 -55.527 -20.744 1.00 0.00 H new ATOM 0 HA THR A 3 3.773 -52.889 -19.568 1.00 0.00 H new ATOM 0 HB THR A 3 5.426 -53.912 -18.021 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.806 -54.880 -16.420 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.132 -53.435 -17.210 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.613 -55.056 -17.729 1.00 0.00 H new ATOM 34 N THR A 4 6.267 -53.130 -20.468 1.00 0.00 N ATOM 35 CA THR A 4 7.416 -53.057 -21.364 1.00 0.00 C ATOM 36 C THR A 4 8.716 -53.046 -20.567 1.00 0.00 C ATOM 37 O THR A 4 8.812 -52.398 -19.525 1.00 0.00 O ATOM 38 CB THR A 4 7.330 -51.792 -22.221 1.00 0.00 C ATOM 39 OG1 THR A 4 7.427 -50.667 -21.376 1.00 0.00 O ATOM 40 CG2 THR A 4 5.985 -51.749 -22.948 1.00 0.00 C ATOM 0 H THR A 4 6.328 -52.527 -19.648 1.00 0.00 H new ATOM 0 HA THR A 4 7.406 -53.935 -22.010 1.00 0.00 H new ATOM 0 HB THR A 4 8.138 -51.791 -22.953 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.929 -50.846 -23.557 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.890 -52.625 -23.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.176 -51.744 -22.217 1.00 0.00 H new ATOM 47 N THR A 5 9.715 -53.767 -21.064 1.00 0.00 N ATOM 48 CA THR A 5 11.005 -53.837 -20.387 1.00 0.00 C ATOM 49 C THR A 5 12.106 -54.227 -21.370 1.00 0.00 C ATOM 50 O THR A 5 12.605 -55.351 -21.345 1.00 0.00 O ATOM 51 CB THR A 5 10.945 -54.861 -19.253 1.00 0.00 C ATOM 52 OG1 THR A 5 12.189 -54.878 -18.565 1.00 0.00 O ATOM 53 CG2 THR A 5 10.661 -56.249 -19.830 1.00 0.00 C ATOM 0 H THR A 5 9.658 -54.308 -21.927 1.00 0.00 H new ATOM 0 HA THR A 5 11.232 -52.853 -19.976 1.00 0.00 H new ATOM 0 HB THR A 5 10.149 -54.588 -18.560 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.151 -55.533 -17.837 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.619 -56.978 -19.021 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.707 -56.236 -20.357 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.455 -56.524 -20.524 1.00 0.00 H new ATOM 61 N PRO A 6 12.484 -53.318 -22.227 1.00 0.00 N ATOM 62 CA PRO A 6 13.553 -53.550 -23.236 1.00 0.00 C ATOM 63 C PRO A 6 14.945 -53.519 -22.611 1.00 0.00 C ATOM 64 O PRO A 6 15.950 -53.431 -23.315 1.00 0.00 O ATOM 65 CB PRO A 6 13.383 -52.403 -24.245 1.00 0.00 C ATOM 66 CG PRO A 6 12.226 -51.571 -23.773 1.00 0.00 C ATOM 67 CD PRO A 6 11.933 -51.968 -22.328 1.00 0.00 C ATOM 0 HA PRO A 6 13.464 -54.534 -23.696 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.291 -51.803 -24.303 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.194 -52.794 -25.245 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.466 -50.510 -23.838 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.351 -51.739 -24.401 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.407 -51.287 -21.621 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.864 -51.954 -22.117 1.00 0.00 H new ATOM 75 N LEU A 7 14.995 -53.593 -21.285 1.00 0.00 N ATOM 76 CA LEU A 7 16.268 -53.573 -20.576 1.00 0.00 C ATOM 77 C LEU A 7 16.993 -54.906 -20.737 1.00 0.00 C ATOM 78 O LEU A 7 16.473 -55.836 -21.355 1.00 0.00 O ATOM 79 CB LEU A 7 16.035 -53.294 -19.090 1.00 0.00 C ATOM 80 CG LEU A 7 15.811 -51.795 -18.882 1.00 0.00 C ATOM 81 CD1 LEU A 7 17.116 -51.041 -19.146 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.734 -51.302 -19.849 1.00 0.00 C ATOM 0 H LEU A 7 14.174 -53.667 -20.684 1.00 0.00 H new ATOM 0 HA LEU A 7 16.886 -52.782 -21.002 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.170 -53.855 -18.735 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.893 -53.629 -18.507 1.00 0.00 H new ATOM 0 HG LEU A 7 15.489 -51.615 -17.856 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.956 -49.973 -18.998 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.885 -51.392 -18.457 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.439 -51.220 -20.172 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.574 -50.234 -19.701 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.056 -51.482 -20.875 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.804 -51.838 -19.661 1.00 0.00 H new ATOM 94 N LYS A 8 18.194 -54.993 -20.176 1.00 0.00 N ATOM 95 CA LYS A 8 18.981 -56.218 -20.265 1.00 0.00 C ATOM 96 C LYS A 8 18.559 -57.205 -19.181 1.00 0.00 C ATOM 97 O LYS A 8 17.767 -58.110 -19.441 1.00 0.00 O ATOM 98 CB LYS A 8 20.468 -55.896 -20.112 1.00 0.00 C ATOM 99 CG LYS A 8 20.887 -54.892 -21.188 1.00 0.00 C ATOM 100 CD LYS A 8 20.968 -53.491 -20.577 1.00 0.00 C ATOM 101 CE LYS A 8 22.265 -53.356 -19.778 1.00 0.00 C ATOM 102 NZ LYS A 8 23.269 -52.606 -20.585 1.00 0.00 N ATOM 0 H LYS A 8 18.641 -54.236 -19.659 1.00 0.00 H new ATOM 0 HA LYS A 8 18.806 -56.670 -21.241 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.662 -55.485 -19.121 1.00 0.00 H new ATOM 0 HB3 LYS A 8 21.059 -56.807 -20.200 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.853 -55.174 -21.607 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.169 -54.901 -22.008 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.933 -52.737 -21.364 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.109 -53.315 -19.929 1.00 0.00 H new ATOM 0 HE2 LYS A 8 22.074 -52.835 -18.840 1.00 0.00 H new ATOM 0 HE3 LYS A 8 22.652 -54.342 -19.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 24.151 -52.514 -20.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 23.458 -53.120 -21.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 22.899 -51.660 -20.807 1.00 0.00 H new HETATM 116 N NH2 A 9 19.043 -57.082 -17.975 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.809 -55.863 -17.163 1.00 0.00 O HETATM 121 C1 A2G A 10 6.364 -56.026 -18.491 1.00 0.00 C HETATM 122 C2 A2G A 10 6.693 -57.452 -18.934 1.00 0.00 C HETATM 123 N2 A2G A 10 6.255 -57.665 -20.309 1.00 0.00 N HETATM 124 C3 A2G A 10 5.994 -58.442 -18.000 1.00 0.00 C HETATM 125 O3 A2G A 10 6.397 -59.765 -18.323 1.00 0.00 O HETATM 126 C4 A2G A 10 6.376 -58.133 -16.551 1.00 0.00 C HETATM 127 O4 A2G A 10 7.760 -58.392 -16.361 1.00 0.00 O HETATM 128 C5 A2G A 10 6.088 -56.660 -16.251 1.00 0.00 C HETATM 129 C6 A2G A 10 6.550 -56.322 -14.831 1.00 0.00 C HETATM 130 O6 A2G A 10 6.432 -57.475 -14.009 1.00 0.00 O HETATM 131 C7 A2G A 10 7.115 -58.025 -21.256 1.00 0.00 C HETATM 132 O7 A2G A 10 8.314 -58.200 -21.041 1.00 0.00 O HETATM 133 C8 A2G A 10 6.549 -58.142 -22.667 1.00 0.00 C HETATM 0 HO4 A2G A 10 8.268 -57.564 -16.489 1.00 0.00 H new HETATM 0 HO3 A2G A 10 7.179 -60.009 -17.785 1.00 0.00 H new HETATM 0 HN2 A2G A 10 5.272 -57.535 -20.548 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.756 -58.890 -22.680 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.144 -57.179 -22.978 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.341 -58.441 -23.353 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.948 -55.509 -14.425 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.018 -56.472 -16.341 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.792 -58.762 -15.879 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.914 -58.352 -18.119 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.771 -57.607 -18.887 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.729 -57.261 -13.100 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.584 -55.977 -14.846 1.00 0.00 H new HETATM 148 O A2G A 11 8.034 -48.912 -22.789 1.00 0.00 O HETATM 149 C1 A2G A 11 8.456 -49.786 -21.766 1.00 0.00 C HETATM 150 C2 A2G A 11 8.852 -48.944 -20.552 1.00 0.00 C HETATM 151 N2 A2G A 11 9.302 -49.809 -19.468 1.00 0.00 N HETATM 152 C3 A2G A 11 7.646 -48.118 -20.100 1.00 0.00 C HETATM 153 O3 A2G A 11 8.040 -47.239 -19.056 1.00 0.00 O HETATM 154 C4 A2G A 11 7.116 -47.302 -21.281 1.00 0.00 C HETATM 155 O4 A2G A 11 8.082 -46.331 -21.657 1.00 0.00 O HETATM 156 C5 A2G A 11 6.842 -48.234 -22.462 1.00 0.00 C HETATM 157 C6 A2G A 11 6.396 -47.413 -23.674 1.00 0.00 C HETATM 158 O6 A2G A 11 7.520 -46.760 -24.244 1.00 0.00 O HETATM 159 C7 A2G A 11 10.541 -49.727 -18.992 1.00 0.00 C HETATM 160 O7 A2G A 11 11.374 -48.933 -19.428 1.00 0.00 O HETATM 161 C8 A2G A 11 10.891 -50.685 -17.858 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.099 -46.247 -22.633 1.00 0.00 H new HETATM 0 HO3 A2G A 11 8.230 -46.353 -19.429 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.655 -50.489 -19.068 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.231 -50.502 -17.010 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.767 -51.713 -18.199 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.925 -50.526 -17.553 1.00 0.00 H new HETATM 0 H6 A2G A 11 5.649 -46.678 -23.374 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.059 -48.944 -22.193 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.192 -46.801 -20.992 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.863 -48.784 -19.738 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.669 -48.276 -20.823 1.00 0.00 H new HETATM 0 H15 A2G A 11 8.322 -47.304 -24.100 1.00 0.00 H new HETATM 0 H14 A2G A 11 5.926 -48.062 -24.413 1.00 0.00 H new