USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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= -0.42! USER MOD Single : A 4 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 92:sc= 0.0622 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0226 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.721 -8.905 -45.633 1.00 0.00 C HETATM 2 O ACE A 1 -31.938 -8.977 -46.843 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.599 -9.651 -44.634 1.00 0.00 C HETATM 0 H1 ACE A 1 -31.988 -10.350 -44.063 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.064 -8.937 -43.954 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.374 -10.200 -45.169 1.00 0.00 H new ATOM 7 N PRO A 2 -30.739 -8.196 -45.146 1.00 0.00 N ATOM 8 CA PRO A 2 -29.801 -7.418 -45.998 1.00 0.00 C ATOM 9 C PRO A 2 -28.785 -8.317 -46.698 1.00 0.00 C ATOM 10 O PRO A 2 -27.689 -7.878 -47.046 1.00 0.00 O ATOM 11 CB PRO A 2 -29.099 -6.460 -45.021 1.00 0.00 C ATOM 12 CG PRO A 2 -29.668 -6.729 -43.659 1.00 0.00 C ATOM 13 CD PRO A 2 -30.417 -8.059 -43.727 1.00 0.00 C ATOM 0 HA PRO A 2 -30.325 -6.896 -46.798 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.021 -6.623 -45.028 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.266 -5.423 -45.311 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.874 -6.774 -42.914 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.341 -5.925 -43.359 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.801 -8.886 -43.374 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.316 -8.046 -43.111 1.00 0.00 H new ATOM 21 N THR A 3 -29.158 -9.576 -46.901 1.00 0.00 N ATOM 22 CA THR A 3 -28.271 -10.528 -47.561 1.00 0.00 C ATOM 23 C THR A 3 -29.079 -11.596 -48.291 1.00 0.00 C ATOM 24 O THR A 3 -30.309 -11.546 -48.320 1.00 0.00 O ATOM 25 CB THR A 3 -27.357 -11.192 -46.529 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.685 -12.289 -47.131 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.193 -11.689 -45.349 1.00 0.00 C ATOM 0 H THR A 3 -30.061 -9.959 -46.621 1.00 0.00 H new ATOM 0 HA THR A 3 -27.665 -9.988 -48.288 1.00 0.00 H new ATOM 0 HB THR A 3 -26.625 -10.468 -46.172 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.098 -12.715 -46.472 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.541 -12.162 -44.615 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.708 -10.846 -44.888 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.927 -12.414 -45.702 1.00 0.00 H new ATOM 35 N THR A 4 -28.380 -12.562 -48.878 1.00 0.00 N ATOM 36 CA THR A 4 -29.043 -13.637 -49.606 1.00 0.00 C ATOM 37 C THR A 4 -28.216 -14.917 -49.542 1.00 0.00 C ATOM 38 O THR A 4 -27.186 -14.970 -48.870 1.00 0.00 O ATOM 39 CB THR A 4 -29.247 -13.231 -51.067 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.087 -12.559 -51.536 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.457 -12.302 -51.176 1.00 0.00 C ATOM 0 H THR A 4 -27.362 -12.622 -48.864 1.00 0.00 H new ATOM 0 HA THR A 4 -30.012 -13.821 -49.142 1.00 0.00 H new ATOM 0 HB THR A 4 -29.421 -14.121 -51.671 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.215 -12.300 -52.472 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.601 -12.013 -52.217 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.346 -12.819 -50.816 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.287 -11.410 -50.573 1.00 0.00 H new ATOM 49 N THR A 5 -28.674 -15.947 -50.246 1.00 0.00 N ATOM 50 CA THR A 5 -27.969 -17.224 -50.261 1.00 0.00 C ATOM 51 C THR A 5 -28.165 -17.931 -51.598 1.00 0.00 C ATOM 52 O THR A 5 -29.159 -17.708 -52.288 1.00 0.00 O ATOM 53 CB THR A 5 -28.491 -18.125 -49.140 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.897 -18.041 -49.099 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.931 -17.657 -47.797 1.00 0.00 C ATOM 0 H THR A 5 -29.524 -15.924 -50.810 1.00 0.00 H new ATOM 0 HA THR A 5 -26.907 -17.027 -50.112 1.00 0.00 H new ATOM 0 HB THR A 5 -28.179 -19.152 -49.328 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.306 -18.302 -47.002 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.842 -17.705 -47.820 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.245 -16.630 -47.610 1.00 0.00 H new ATOM 62 N PRO A 6 -27.242 -18.776 -51.969 1.00 0.00 N ATOM 63 CA PRO A 6 -27.312 -19.532 -53.248 1.00 0.00 C ATOM 64 C PRO A 6 -28.699 -20.129 -53.477 1.00 0.00 C ATOM 65 O PRO A 6 -28.911 -21.326 -53.279 1.00 0.00 O ATOM 66 CB PRO A 6 -26.260 -20.642 -53.099 1.00 0.00 C ATOM 67 CG PRO A 6 -25.636 -20.478 -51.743 1.00 0.00 C ATOM 68 CD PRO A 6 -26.033 -19.101 -51.214 1.00 0.00 C ATOM 0 HA PRO A 6 -27.124 -18.888 -54.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.721 -21.625 -53.195 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.506 -20.566 -53.882 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.979 -21.261 -51.067 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.551 -20.565 -51.808 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.225 -19.124 -50.141 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.246 -18.365 -51.381 1.00 0.00 H new ATOM 76 N LEU A 7 -29.639 -19.286 -53.893 1.00 0.00 N ATOM 77 CA LEU A 7 -31.002 -19.739 -54.146 1.00 0.00 C ATOM 78 C LEU A 7 -31.063 -20.569 -55.425 1.00 0.00 C ATOM 79 O LEU A 7 -30.036 -21.021 -55.931 1.00 0.00 O ATOM 80 CB LEU A 7 -31.939 -18.537 -54.272 1.00 0.00 C ATOM 81 CG LEU A 7 -31.498 -17.665 -55.449 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.607 -17.628 -56.501 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.220 -16.244 -54.953 1.00 0.00 C ATOM 0 H LEU A 7 -29.483 -18.292 -54.061 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.318 -20.359 -53.307 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.964 -18.876 -54.421 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.927 -17.955 -53.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.593 -18.081 -55.890 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.293 -17.007 -57.339 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.807 -18.640 -56.854 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.513 -17.211 -56.060 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.906 -15.621 -55.791 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.126 -15.829 -54.512 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.430 -16.269 -54.203 1.00 0.00 H new ATOM 95 N LYS A 8 -32.272 -20.764 -55.943 1.00 0.00 N ATOM 96 CA LYS A 8 -32.452 -21.541 -57.164 1.00 0.00 C ATOM 97 C LYS A 8 -32.105 -20.703 -58.390 1.00 0.00 C ATOM 98 O LYS A 8 -32.811 -20.753 -59.397 1.00 0.00 O ATOM 99 CB LYS A 8 -33.901 -22.023 -57.268 1.00 0.00 C ATOM 100 CG LYS A 8 -34.407 -22.426 -55.881 1.00 0.00 C ATOM 101 CD LYS A 8 -33.461 -23.463 -55.272 1.00 0.00 C ATOM 102 CE LYS A 8 -34.134 -24.119 -54.066 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.924 -25.299 -54.518 1.00 0.00 N ATOM 0 H LYS A 8 -33.135 -20.398 -55.540 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.784 -22.401 -57.125 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.529 -21.233 -57.680 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.965 -22.871 -57.950 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.467 -21.550 -55.236 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -35.414 -22.836 -55.955 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.205 -24.218 -56.015 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -32.529 -22.987 -54.968 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.382 -24.428 -53.340 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.785 -23.402 -53.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -35.382 -25.745 -53.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.651 -24.991 -55.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.291 -25.985 -54.977 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.049 -19.937 -58.368 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.035 -20.387 -48.962 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.444 -19.221 -49.655 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.973 -19.128 -49.592 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.440 -17.954 -50.320 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.418 -19.054 -48.133 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.835 -19.111 -48.063 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.822 -20.233 -47.369 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.386 -21.444 -47.849 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.310 -20.254 -47.580 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.706 -21.453 -46.848 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.748 -21.224 -45.447 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.402 -18.053 -51.232 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.949 -19.119 -51.514 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.844 -16.750 -51.890 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.826 -21.803 -48.569 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.120 -20.043 -47.957 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.022 -17.044 -50.127 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.222 -16.068 -51.128 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.995 -16.293 -52.398 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.632 -16.957 -52.614 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.677 -21.609 -47.171 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.881 -19.329 -47.195 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.042 -20.130 -46.306 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.075 -18.118 -47.692 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.404 -20.015 -50.056 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.362 -21.993 -44.978 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.258 -22.359 -47.096 1.00 10.00 H new