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= -0.264 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.196) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0914 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.107 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00303 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.524 -8.038 -48.681 1.00 0.00 C HETATM 2 O ACE A 1 -28.412 -8.522 -48.464 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.940 -7.634 -50.091 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.824 -8.199 -50.386 1.00 0.00 H new HETATM 0 H2 ACE A 1 -30.167 -6.568 -50.112 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.126 -7.845 -50.785 1.00 0.00 H new ATOM 7 N PRO A 2 -30.394 -7.846 -47.727 1.00 0.00 N ATOM 8 CA PRO A 2 -30.127 -8.190 -46.305 1.00 0.00 C ATOM 9 C PRO A 2 -29.472 -9.561 -46.161 1.00 0.00 C ATOM 10 O PRO A 2 -28.435 -9.700 -45.512 1.00 0.00 O ATOM 11 CB PRO A 2 -31.512 -8.175 -45.639 1.00 0.00 C ATOM 12 CG PRO A 2 -32.508 -7.829 -46.708 1.00 0.00 C ATOM 13 CD PRO A 2 -31.730 -7.280 -47.901 1.00 0.00 C ATOM 0 HA PRO A 2 -29.431 -7.488 -45.847 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.739 -9.146 -45.200 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.544 -7.444 -44.831 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.081 -8.710 -46.997 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.221 -7.090 -46.343 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.176 -7.587 -48.847 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.708 -6.190 -47.898 1.00 0.00 H new ATOM 21 N THR A 3 -30.085 -10.571 -46.770 1.00 0.00 N ATOM 22 CA THR A 3 -29.552 -11.927 -46.703 1.00 0.00 C ATOM 23 C THR A 3 -29.941 -12.717 -47.948 1.00 0.00 C ATOM 24 O THR A 3 -31.115 -12.786 -48.310 1.00 0.00 O ATOM 25 CB THR A 3 -30.087 -12.638 -45.457 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.347 -11.678 -44.443 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.050 -13.645 -44.958 1.00 0.00 C ATOM 0 H THR A 3 -30.944 -10.478 -47.311 1.00 0.00 H new ATOM 0 HA THR A 3 -28.465 -11.868 -46.649 1.00 0.00 H new ATOM 0 HB THR A 3 -31.009 -13.164 -45.704 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.691 -12.130 -43.645 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.431 -14.151 -44.071 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.852 -14.380 -45.738 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.126 -13.123 -44.709 1.00 0.00 H new ATOM 35 N THR A 4 -28.947 -13.313 -48.600 1.00 0.00 N ATOM 36 CA THR A 4 -29.197 -14.096 -49.804 1.00 0.00 C ATOM 37 C THR A 4 -28.158 -15.204 -49.947 1.00 0.00 C ATOM 38 O THR A 4 -26.992 -15.024 -49.598 1.00 0.00 O ATOM 39 CB THR A 4 -29.151 -13.188 -51.036 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.535 -11.956 -50.692 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.574 -12.930 -51.534 1.00 0.00 C ATOM 0 H THR A 4 -27.968 -13.269 -48.317 1.00 0.00 H new ATOM 0 HA THR A 4 -30.185 -14.548 -49.723 1.00 0.00 H new ATOM 0 HB THR A 4 -28.575 -13.673 -51.825 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.503 -11.375 -51.480 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.541 -12.284 -52.411 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.044 -13.877 -51.799 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.152 -12.445 -50.748 1.00 0.00 H new ATOM 49 N THR A 5 -28.592 -16.351 -50.462 1.00 0.00 N ATOM 50 CA THR A 5 -27.690 -17.482 -50.647 1.00 0.00 C ATOM 51 C THR A 5 -28.120 -18.319 -51.846 1.00 0.00 C ATOM 52 O THR A 5 -29.281 -18.285 -52.258 1.00 0.00 O ATOM 53 CB THR A 5 -27.682 -18.354 -49.389 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.905 -18.174 -48.709 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.538 -17.926 -48.469 1.00 0.00 C ATOM 0 H THR A 5 -29.554 -16.521 -50.756 1.00 0.00 H new ATOM 0 HA THR A 5 -26.686 -17.097 -50.829 1.00 0.00 H new ATOM 0 HB THR A 5 -27.549 -19.399 -49.669 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.537 -18.550 -47.575 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.588 -18.040 -48.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.672 -16.883 -48.183 1.00 0.00 H new ATOM 62 N PRO A 6 -27.207 -19.065 -52.407 1.00 0.00 N ATOM 63 CA PRO A 6 -27.475 -19.918 -53.596 1.00 0.00 C ATOM 64 C PRO A 6 -28.785 -20.689 -53.463 1.00 0.00 C ATOM 65 O PRO A 6 -28.791 -21.919 -53.420 1.00 0.00 O ATOM 66 CB PRO A 6 -26.279 -20.881 -53.655 1.00 0.00 C ATOM 67 CG PRO A 6 -25.385 -20.542 -52.498 1.00 0.00 C ATOM 68 CD PRO A 6 -25.818 -19.175 -51.968 1.00 0.00 C ATOM 0 HA PRO A 6 -27.582 -19.321 -54.502 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.614 -21.916 -53.593 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.745 -20.775 -54.599 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.465 -21.299 -51.717 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.342 -20.518 -52.814 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.734 -19.120 -50.883 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.203 -18.373 -52.376 1.00 0.00 H new ATOM 76 N LEU A 7 -29.893 -19.958 -53.399 1.00 0.00 N ATOM 77 CA LEU A 7 -31.205 -20.584 -53.282 1.00 0.00 C ATOM 78 C LEU A 7 -31.639 -21.172 -54.620 1.00 0.00 C ATOM 79 O LEU A 7 -31.186 -22.247 -55.013 1.00 0.00 O ATOM 80 CB LEU A 7 -32.236 -19.555 -52.816 1.00 0.00 C ATOM 81 CG LEU A 7 -33.568 -20.253 -52.540 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.455 -21.079 -51.257 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.669 -19.204 -52.374 1.00 0.00 C ATOM 0 H LEU A 7 -29.909 -18.938 -53.426 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.139 -21.388 -52.549 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.883 -19.054 -51.915 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.368 -18.786 -53.578 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.813 -20.909 -53.375 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.404 -21.577 -51.060 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.671 -21.827 -51.374 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.209 -20.423 -50.422 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.619 -19.701 -52.177 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.423 -18.548 -51.539 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.751 -18.614 -53.287 1.00 0.00 H new ATOM 95 N LYS A 8 -32.520 -20.460 -55.317 1.00 0.00 N ATOM 96 CA LYS A 8 -33.007 -20.921 -56.611 1.00 0.00 C ATOM 97 C LYS A 8 -31.978 -20.643 -57.702 1.00 0.00 C ATOM 98 O LYS A 8 -31.079 -19.824 -57.513 1.00 0.00 O ATOM 99 CB LYS A 8 -34.322 -20.217 -56.954 1.00 0.00 C ATOM 100 CG LYS A 8 -34.036 -18.769 -57.357 1.00 0.00 C ATOM 101 CD LYS A 8 -33.942 -18.671 -58.881 1.00 0.00 C ATOM 102 CE LYS A 8 -32.804 -17.722 -59.263 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.064 -16.375 -58.682 1.00 0.00 N ATOM 0 H LYS A 8 -32.908 -19.568 -55.010 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.175 -21.996 -56.553 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.825 -20.739 -57.768 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.994 -20.241 -56.096 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.826 -18.115 -56.988 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.105 -18.431 -56.902 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.766 -19.658 -59.309 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.885 -18.309 -59.291 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.854 -18.111 -58.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.723 -17.652 -60.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.445 -15.675 -59.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.058 -16.114 -58.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.871 -16.394 -57.660 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.057 -21.279 -58.838 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.350 -20.452 -48.425 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.764 -19.247 -49.030 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.168 -18.911 -48.520 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.652 -17.690 -49.154 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.129 -18.734 -47.000 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.454 -18.628 -46.504 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.442 -19.944 -46.359 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.277 -21.085 -46.488 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.106 -20.209 -47.058 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.446 -21.449 -46.451 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.352 -21.295 -45.043 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.727 -17.701 -49.934 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.374 -18.721 -50.170 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.102 -16.372 -50.582 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.115 -21.513 -47.355 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -32.795 -19.521 -46.288 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.156 -16.813 -48.996 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.301 -15.632 -49.806 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.279 -16.028 -51.209 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.994 -16.505 -51.194 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.454 -21.592 -46.879 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.451 -19.346 -46.934 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.263 -19.740 -45.303 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.573 -17.829 -46.755 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.847 -19.726 -48.770 1.00 10.00 H new HETATM 0 H15 A2G A 10 -27.931 -22.090 -44.654 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.028 -22.338 -46.692 1.00 10.00 H new