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 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 94:sc= 0.0791 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0946 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.047 -6.883 -46.290 1.00 0.00 C HETATM 2 O ACE A 1 -29.493 -7.581 -45.380 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.158 -5.680 -45.992 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.188 -5.817 -46.470 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.628 -4.776 -46.378 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.021 -5.587 -44.915 1.00 0.00 H new ATOM 7 N PRO A 2 -29.308 -7.130 -47.545 1.00 0.00 N ATOM 8 CA PRO A 2 -30.160 -8.266 -47.987 1.00 0.00 C ATOM 9 C PRO A 2 -29.819 -9.558 -47.249 1.00 0.00 C ATOM 10 O PRO A 2 -28.873 -9.603 -46.461 1.00 0.00 O ATOM 11 CB PRO A 2 -29.868 -8.405 -49.490 1.00 0.00 C ATOM 12 CG PRO A 2 -28.862 -7.347 -49.840 1.00 0.00 C ATOM 13 CD PRO A 2 -28.818 -6.352 -48.682 1.00 0.00 C ATOM 0 HA PRO A 2 -31.213 -8.081 -47.777 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.479 -9.398 -49.717 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.780 -8.279 -50.074 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.880 -7.791 -50.001 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.141 -6.845 -50.766 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.808 -5.982 -48.509 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.447 -5.483 -48.875 1.00 0.00 H new ATOM 21 N THR A 3 -30.597 -10.604 -47.507 1.00 0.00 N ATOM 22 CA THR A 3 -30.368 -11.892 -46.860 1.00 0.00 C ATOM 23 C THR A 3 -30.844 -13.032 -47.754 1.00 0.00 C ATOM 24 O THR A 3 -32.037 -13.330 -47.813 1.00 0.00 O ATOM 25 CB THR A 3 -31.109 -11.944 -45.523 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.875 -10.757 -45.361 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.100 -12.062 -44.380 1.00 0.00 C ATOM 0 H THR A 3 -31.385 -10.587 -48.154 1.00 0.00 H new ATOM 0 HA THR A 3 -29.298 -12.005 -46.686 1.00 0.00 H new ATOM 0 HB THR A 3 -31.771 -12.810 -45.509 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.352 -10.790 -44.505 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.631 -12.099 -43.429 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.514 -12.973 -44.504 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.435 -11.199 -44.391 1.00 0.00 H new ATOM 35 N THR A 4 -29.904 -13.666 -48.447 1.00 0.00 N ATOM 36 CA THR A 4 -30.240 -14.773 -49.335 1.00 0.00 C ATOM 37 C THR A 4 -29.075 -15.752 -49.435 1.00 0.00 C ATOM 38 O THR A 4 -28.023 -15.545 -48.829 1.00 0.00 O ATOM 39 CB THR A 4 -30.581 -14.240 -50.729 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.567 -15.072 -51.324 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.323 -14.235 -51.597 1.00 0.00 C ATOM 0 H THR A 4 -28.911 -13.435 -48.412 1.00 0.00 H new ATOM 0 HA THR A 4 -31.104 -15.294 -48.924 1.00 0.00 H new ATOM 0 HB THR A 4 -30.965 -13.223 -50.646 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.788 -14.731 -52.216 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.567 -13.855 -52.589 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.568 -13.596 -51.140 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.936 -15.250 -51.682 1.00 0.00 H new ATOM 49 N THR A 5 -29.269 -16.820 -50.202 1.00 0.00 N ATOM 50 CA THR A 5 -28.228 -17.827 -50.371 1.00 0.00 C ATOM 51 C THR A 5 -28.328 -18.475 -51.748 1.00 0.00 C ATOM 52 O THR A 5 -29.385 -18.459 -52.379 1.00 0.00 O ATOM 53 CB THR A 5 -28.356 -18.900 -49.288 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.717 -19.024 -48.937 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.562 -18.485 -48.049 1.00 0.00 C ATOM 0 H THR A 5 -30.131 -17.010 -50.713 1.00 0.00 H new ATOM 0 HA THR A 5 -27.258 -17.337 -50.282 1.00 0.00 H new ATOM 0 HB THR A 5 -27.969 -19.847 -49.664 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.657 -19.253 -47.282 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.511 -18.365 -48.314 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.950 -17.541 -47.667 1.00 0.00 H new ATOM 62 N PRO A 6 -27.250 -19.041 -52.217 1.00 0.00 N ATOM 63 CA PRO A 6 -27.198 -19.709 -53.545 1.00 0.00 C ATOM 64 C PRO A 6 -28.414 -20.598 -53.787 1.00 0.00 C ATOM 65 O PRO A 6 -28.298 -21.822 -53.849 1.00 0.00 O ATOM 66 CB PRO A 6 -25.910 -20.548 -53.502 1.00 0.00 C ATOM 67 CG PRO A 6 -25.287 -20.326 -52.154 1.00 0.00 C ATOM 68 CD PRO A 6 -25.961 -19.105 -51.531 1.00 0.00 C ATOM 0 HA PRO A 6 -27.204 -18.984 -54.359 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.132 -21.604 -53.655 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.227 -20.248 -54.297 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.422 -21.203 -51.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.213 -20.164 -52.250 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.084 -19.220 -50.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.376 -18.199 -51.690 1.00 0.00 H new ATOM 76 N LEU A 7 -29.580 -19.973 -53.921 1.00 0.00 N ATOM 77 CA LEU A 7 -30.812 -20.718 -54.156 1.00 0.00 C ATOM 78 C LEU A 7 -31.945 -19.772 -54.538 1.00 0.00 C ATOM 79 O LEU A 7 -33.049 -19.862 -54.001 1.00 0.00 O ATOM 80 CB LEU A 7 -31.197 -21.499 -52.899 1.00 0.00 C ATOM 81 CG LEU A 7 -32.087 -22.682 -53.285 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.215 -23.905 -53.571 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.043 -22.997 -52.132 1.00 0.00 C ATOM 0 H LEU A 7 -29.697 -18.961 -53.871 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.643 -21.414 -54.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.301 -21.855 -52.391 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.722 -20.848 -52.200 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.661 -22.429 -54.176 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.849 -24.748 -53.846 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.533 -23.682 -54.391 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.641 -24.159 -52.680 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.678 -23.840 -52.406 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.468 -23.250 -51.241 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.665 -22.126 -51.927 1.00 0.00 H new ATOM 95 N LYS A 8 -31.665 -18.865 -55.468 1.00 0.00 N ATOM 96 CA LYS A 8 -32.669 -17.907 -55.915 1.00 0.00 C ATOM 97 C LYS A 8 -33.642 -18.565 -56.888 1.00 0.00 C ATOM 98 O LYS A 8 -33.718 -19.792 -56.956 1.00 0.00 O ATOM 99 CB LYS A 8 -31.989 -16.717 -56.596 1.00 0.00 C ATOM 100 CG LYS A 8 -31.299 -15.850 -55.541 1.00 0.00 C ATOM 101 CD LYS A 8 -30.020 -15.251 -56.130 1.00 0.00 C ATOM 102 CE LYS A 8 -29.348 -14.358 -55.086 1.00 0.00 C ATOM 103 NZ LYS A 8 -28.206 -13.634 -55.714 1.00 0.00 N ATOM 0 H LYS A 8 -30.757 -18.773 -55.924 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.224 -17.558 -55.044 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.260 -17.070 -57.325 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.726 -16.127 -57.141 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.969 -15.055 -55.214 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.062 -16.449 -54.662 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.340 -16.046 -56.436 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -30.255 -14.672 -57.023 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.068 -13.645 -54.684 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -28.995 -14.961 -54.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -27.748 -13.026 -55.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -27.516 -14.322 -56.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -28.556 -13.048 -56.498 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.395 -17.819 -57.649 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.768 -21.356 -49.030 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.247 -20.155 -49.592 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.768 -20.128 -49.438 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.314 -18.924 -50.053 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.122 -20.165 -47.949 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.525 -20.326 -47.801 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.400 -21.337 -47.283 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.950 -22.560 -47.751 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.911 -21.282 -47.629 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.190 -22.474 -46.998 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.376 -22.450 -45.590 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.260 -18.996 -50.985 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.729 -20.063 -51.381 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.686 -17.674 -51.614 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.484 -22.837 -48.568 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.736 -21.277 -47.697 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.964 -18.011 -49.763 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.075 -17.012 -50.841 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.827 -17.206 -52.094 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.461 -17.858 -52.358 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.127 -22.437 -47.236 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.483 -20.354 -47.250 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.524 -21.273 -46.202 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.812 -19.233 -47.477 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.199 -20.996 -49.937 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.915 -23.215 -45.186 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.576 -23.406 -47.411 1.00 10.00 H new