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= 0.0198 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.175 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.373) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0717 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.11 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00289 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.740 -10.725 -48.678 1.00 0.00 C HETATM 2 O ACE A 1 -27.945 -11.932 -48.551 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.252 -10.150 -50.004 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.977 -9.426 -50.375 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.291 -9.658 -49.855 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.139 -10.955 -50.730 1.00 0.00 H new ATOM 7 N PRO A 2 -27.926 -9.883 -47.700 1.00 0.00 N ATOM 8 CA PRO A 2 -28.398 -10.298 -46.351 1.00 0.00 C ATOM 9 C PRO A 2 -29.557 -11.288 -46.431 1.00 0.00 C ATOM 10 O PRO A 2 -29.475 -12.399 -45.907 1.00 0.00 O ATOM 11 CB PRO A 2 -28.844 -8.988 -45.681 1.00 0.00 C ATOM 12 CG PRO A 2 -28.612 -7.887 -46.673 1.00 0.00 C ATOM 13 CD PRO A 2 -27.707 -8.439 -47.771 1.00 0.00 C ATOM 0 HA PRO A 2 -27.616 -10.813 -45.793 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.896 -9.038 -45.399 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.277 -8.810 -44.767 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.558 -7.544 -47.093 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.147 -7.028 -46.190 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.974 -8.040 -48.750 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.662 -8.182 -47.597 1.00 0.00 H new ATOM 21 N THR A 3 -30.636 -10.876 -47.090 1.00 0.00 N ATOM 22 CA THR A 3 -31.806 -11.735 -47.232 1.00 0.00 C ATOM 23 C THR A 3 -31.682 -12.607 -48.477 1.00 0.00 C ATOM 24 O THR A 3 -32.678 -12.923 -49.127 1.00 0.00 O ATOM 25 CB THR A 3 -33.072 -10.882 -47.328 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.812 -9.589 -46.798 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.199 -11.544 -46.533 1.00 0.00 C ATOM 0 H THR A 3 -30.724 -9.960 -47.531 1.00 0.00 H new ATOM 0 HA THR A 3 -31.869 -12.380 -46.355 1.00 0.00 H new ATOM 0 HB THR A 3 -33.371 -10.794 -48.372 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.622 -9.041 -46.861 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.100 -10.935 -46.603 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.399 -12.535 -46.941 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.902 -11.635 -45.488 1.00 0.00 H new ATOM 35 N THR A 4 -30.453 -12.994 -48.803 1.00 0.00 N ATOM 36 CA THR A 4 -30.210 -13.830 -49.973 1.00 0.00 C ATOM 37 C THR A 4 -28.977 -14.701 -49.763 1.00 0.00 C ATOM 38 O THR A 4 -28.038 -14.308 -49.071 1.00 0.00 O ATOM 39 CB THR A 4 -30.013 -12.952 -51.211 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.731 -11.620 -50.804 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.285 -12.971 -52.060 1.00 0.00 C ATOM 0 H THR A 4 -29.615 -12.744 -48.278 1.00 0.00 H new ATOM 0 HA THR A 4 -31.076 -14.476 -50.120 1.00 0.00 H new ATOM 0 HB THR A 4 -29.181 -13.336 -51.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.603 -11.056 -51.595 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.144 -12.345 -52.941 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.499 -13.993 -52.371 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.120 -12.588 -51.473 1.00 0.00 H new ATOM 49 N THR A 5 -28.986 -15.887 -50.363 1.00 0.00 N ATOM 50 CA THR A 5 -27.862 -16.807 -50.234 1.00 0.00 C ATOM 51 C THR A 5 -27.721 -17.660 -51.491 1.00 0.00 C ATOM 52 O THR A 5 -28.674 -17.826 -52.253 1.00 0.00 O ATOM 53 CB THR A 5 -28.066 -17.715 -49.019 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.451 -17.868 -48.799 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.437 -17.073 -47.781 1.00 0.00 C ATOM 0 H THR A 5 -29.754 -16.232 -50.939 1.00 0.00 H new ATOM 0 HA THR A 5 -26.952 -16.222 -50.101 1.00 0.00 H new ATOM 0 HB THR A 5 -27.598 -18.682 -49.202 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.585 -17.723 -46.919 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.370 -16.929 -47.948 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.908 -16.108 -47.593 1.00 0.00 H new ATOM 62 N PRO A 6 -26.553 -18.196 -51.714 1.00 0.00 N ATOM 63 CA PRO A 6 -26.264 -19.046 -52.902 1.00 0.00 C ATOM 64 C PRO A 6 -27.375 -20.058 -53.165 1.00 0.00 C ATOM 65 O PRO A 6 -27.208 -21.253 -52.927 1.00 0.00 O ATOM 66 CB PRO A 6 -24.948 -19.760 -52.553 1.00 0.00 C ATOM 67 CG PRO A 6 -24.545 -19.293 -51.185 1.00 0.00 C ATOM 68 CD PRO A 6 -25.377 -18.055 -50.857 1.00 0.00 C ATOM 0 HA PRO A 6 -26.193 -18.451 -53.813 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.081 -20.842 -52.568 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.175 -19.524 -53.284 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.717 -20.076 -50.447 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.481 -19.058 -51.159 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.651 -18.023 -49.802 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.831 -17.136 -51.072 1.00 0.00 H new ATOM 76 N LEU A 7 -28.509 -19.568 -53.657 1.00 0.00 N ATOM 77 CA LEU A 7 -29.640 -20.440 -53.955 1.00 0.00 C ATOM 78 C LEU A 7 -30.690 -19.696 -54.773 1.00 0.00 C ATOM 79 O LEU A 7 -30.358 -18.938 -55.685 1.00 0.00 O ATOM 80 CB LEU A 7 -30.267 -20.945 -52.654 1.00 0.00 C ATOM 81 CG LEU A 7 -31.039 -22.237 -52.926 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.110 -23.437 -52.739 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.212 -22.344 -51.949 1.00 0.00 C ATOM 0 H LEU A 7 -28.669 -18.580 -53.856 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.277 -21.288 -54.536 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.491 -21.123 -51.909 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.936 -20.189 -52.243 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.416 -22.226 -53.949 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.661 -24.357 -52.933 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.274 -23.361 -53.434 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.732 -23.449 -51.717 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.763 -23.264 -52.142 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.834 -22.355 -50.927 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.875 -21.489 -52.082 1.00 0.00 H new ATOM 95 N LYS A 8 -31.957 -19.917 -54.441 1.00 0.00 N ATOM 96 CA LYS A 8 -33.049 -19.262 -55.153 1.00 0.00 C ATOM 97 C LYS A 8 -34.329 -19.302 -54.325 1.00 0.00 C ATOM 98 O LYS A 8 -34.698 -20.353 -53.800 1.00 0.00 O ATOM 99 CB LYS A 8 -33.286 -19.953 -56.497 1.00 0.00 C ATOM 100 CG LYS A 8 -33.264 -18.912 -57.618 1.00 0.00 C ATOM 101 CD LYS A 8 -34.368 -17.881 -57.379 1.00 0.00 C ATOM 102 CE LYS A 8 -35.157 -17.669 -58.673 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.232 -17.213 -59.749 1.00 0.00 N ATOM 0 H LYS A 8 -32.252 -20.540 -53.689 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.773 -18.221 -55.324 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.518 -20.706 -56.671 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.245 -20.472 -56.487 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.292 -18.419 -57.652 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.408 -19.398 -58.583 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.034 -18.222 -56.586 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.934 -16.938 -57.047 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.647 -18.596 -58.969 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.942 -16.929 -58.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.764 -16.664 -60.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -33.486 -16.617 -59.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -33.800 -18.040 -60.209 1.00 0.00 H new HETATM 117 N NH2 A 9 -35.033 -18.213 -54.174 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.406 -20.194 -48.610 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.861 -19.092 -49.364 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.390 -19.124 -49.380 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.906 -18.029 -50.193 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.910 -19.004 -47.946 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.314 -19.219 -47.932 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.225 -20.053 -47.067 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.671 -21.349 -47.440 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.709 -19.963 -47.253 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.021 -21.034 -46.406 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.363 -20.851 -45.041 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.678 -18.262 -51.251 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.003 -19.395 -51.607 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.165 -17.034 -52.012 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.115 -21.688 -48.172 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.497 -20.178 -47.848 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.671 -17.068 -49.946 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.752 -16.402 -51.345 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.308 -16.472 -52.383 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.784 -17.348 -52.852 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.940 -20.973 -46.532 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.361 -18.977 -46.946 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.475 -19.870 -46.022 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.691 -18.008 -47.562 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.729 -20.066 -49.812 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.923 -21.539 -44.499 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.326 -22.026 -46.738 1.00 10.00 H new