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 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0791 USER MOD Single : A 8 LYS NZ :NH3+ 143:sc= -0.12 (180deg=-0.867) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.0893 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0161 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.778 -9.285 -48.602 1.00 0.00 C HETATM 2 O ACE A 1 -31.448 -9.919 -49.604 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.223 -8.844 -48.397 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.610 -9.282 -47.477 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.265 -7.757 -48.328 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.828 -9.178 -49.240 1.00 0.00 H new ATOM 7 N PRO A 2 -30.921 -8.960 -47.672 1.00 0.00 N ATOM 8 CA PRO A 2 -29.480 -9.323 -47.736 1.00 0.00 C ATOM 9 C PRO A 2 -29.247 -10.798 -47.416 1.00 0.00 C ATOM 10 O PRO A 2 -28.108 -11.264 -47.385 1.00 0.00 O ATOM 11 CB PRO A 2 -28.810 -8.425 -46.683 1.00 0.00 C ATOM 12 CG PRO A 2 -29.894 -7.588 -46.069 1.00 0.00 C ATOM 13 CD PRO A 2 -31.233 -8.211 -46.457 1.00 0.00 C ATOM 0 HA PRO A 2 -29.074 -9.176 -48.737 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.310 -9.027 -45.924 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.048 -7.794 -47.142 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.786 -7.557 -44.985 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.832 -6.560 -46.425 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.616 -8.862 -45.671 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.992 -7.450 -46.638 1.00 0.00 H new ATOM 21 N THR A 3 -30.333 -11.525 -47.179 1.00 0.00 N ATOM 22 CA THR A 3 -30.236 -12.946 -46.862 1.00 0.00 C ATOM 23 C THR A 3 -30.255 -13.782 -48.138 1.00 0.00 C ATOM 24 O THR A 3 -30.929 -14.810 -48.207 1.00 0.00 O ATOM 25 CB THR A 3 -31.399 -13.361 -45.959 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.625 -13.170 -46.652 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.390 -12.511 -44.688 1.00 0.00 C ATOM 0 H THR A 3 -31.284 -11.158 -47.200 1.00 0.00 H new ATOM 0 HA THR A 3 -29.294 -13.120 -46.342 1.00 0.00 H new ATOM 0 HB THR A 3 -31.294 -14.412 -45.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.371 -13.437 -46.076 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.219 -12.808 -44.046 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.449 -12.659 -44.158 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.495 -11.459 -44.953 1.00 0.00 H new ATOM 35 N THR A 4 -29.512 -13.334 -49.144 1.00 0.00 N ATOM 36 CA THR A 4 -29.453 -14.049 -50.414 1.00 0.00 C ATOM 37 C THR A 4 -28.313 -15.064 -50.404 1.00 0.00 C ATOM 38 O THR A 4 -27.194 -14.752 -49.996 1.00 0.00 O ATOM 39 CB THR A 4 -29.246 -13.060 -51.563 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.497 -11.946 -51.096 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.605 -12.583 -52.079 1.00 0.00 C ATOM 0 H THR A 4 -28.946 -12.486 -49.106 1.00 0.00 H new ATOM 0 HA THR A 4 -30.396 -14.577 -50.555 1.00 0.00 H new ATOM 0 HB THR A 4 -28.705 -13.550 -52.372 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.362 -11.312 -51.831 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.457 -11.879 -52.897 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.179 -13.438 -52.436 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.149 -12.092 -51.272 1.00 0.00 H new ATOM 49 N THR A 5 -28.606 -16.279 -50.855 1.00 0.00 N ATOM 50 CA THR A 5 -27.600 -17.335 -50.885 1.00 0.00 C ATOM 51 C THR A 5 -27.873 -18.303 -52.032 1.00 0.00 C ATOM 52 O THR A 5 -28.996 -18.389 -52.532 1.00 0.00 O ATOM 53 CB THR A 5 -27.603 -18.098 -49.558 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.904 -18.053 -49.016 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.636 -17.433 -48.577 1.00 0.00 C ATOM 0 H THR A 5 -29.524 -16.556 -51.202 1.00 0.00 H new ATOM 0 HA THR A 5 -26.623 -16.876 -51.037 1.00 0.00 H new ATOM 0 HB THR A 5 -27.295 -19.130 -49.728 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.641 -17.979 -47.634 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.630 -17.442 -48.996 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.947 -16.403 -48.401 1.00 0.00 H new ATOM 62 N PRO A 6 -26.870 -19.025 -52.449 1.00 0.00 N ATOM 63 CA PRO A 6 -26.984 -20.005 -53.563 1.00 0.00 C ATOM 64 C PRO A 6 -28.246 -20.859 -53.446 1.00 0.00 C ATOM 65 O PRO A 6 -28.178 -22.036 -53.091 1.00 0.00 O ATOM 66 CB PRO A 6 -25.724 -20.875 -53.441 1.00 0.00 C ATOM 67 CG PRO A 6 -24.948 -20.359 -52.263 1.00 0.00 C ATOM 68 CD PRO A 6 -25.515 -18.988 -51.904 1.00 0.00 C ATOM 0 HA PRO A 6 -27.060 -19.507 -54.529 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.991 -21.922 -53.299 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.127 -20.819 -54.351 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.034 -21.042 -51.418 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.888 -20.284 -52.506 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.520 -18.826 -50.826 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.927 -18.183 -52.345 1.00 0.00 H new ATOM 76 N LEU A 7 -29.391 -20.257 -53.748 1.00 0.00 N ATOM 77 CA LEU A 7 -30.659 -20.974 -53.679 1.00 0.00 C ATOM 78 C LEU A 7 -31.767 -20.169 -54.351 1.00 0.00 C ATOM 79 O LEU A 7 -32.952 -20.408 -54.115 1.00 0.00 O ATOM 80 CB LEU A 7 -31.031 -21.238 -52.219 1.00 0.00 C ATOM 81 CG LEU A 7 -31.956 -22.453 -52.139 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.118 -23.723 -51.974 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.892 -22.302 -50.937 1.00 0.00 C ATOM 0 H LEU A 7 -29.468 -19.283 -54.041 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.547 -21.924 -54.202 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.131 -21.414 -51.630 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.524 -20.364 -51.795 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.545 -22.522 -53.054 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.777 -24.589 -51.917 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.450 -23.831 -52.828 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.529 -23.654 -51.059 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.552 -23.168 -50.879 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.302 -22.233 -50.023 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.489 -21.397 -51.052 1.00 0.00 H new ATOM 95 N LYS A 8 -31.374 -19.214 -55.187 1.00 0.00 N ATOM 96 CA LYS A 8 -32.342 -18.379 -55.888 1.00 0.00 C ATOM 97 C LYS A 8 -32.932 -19.126 -57.079 1.00 0.00 C ATOM 98 O LYS A 8 -32.242 -19.919 -57.720 1.00 0.00 O ATOM 99 CB LYS A 8 -31.671 -17.093 -56.372 1.00 0.00 C ATOM 100 CG LYS A 8 -32.728 -16.004 -56.563 1.00 0.00 C ATOM 101 CD LYS A 8 -32.852 -15.181 -55.279 1.00 0.00 C ATOM 102 CE LYS A 8 -33.943 -14.123 -55.455 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.228 -14.788 -55.811 1.00 0.00 N ATOM 0 H LYS A 8 -30.399 -19.000 -55.395 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.146 -18.130 -55.195 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.924 -16.766 -55.649 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.148 -17.275 -57.311 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.453 -15.358 -57.396 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.689 -16.455 -56.813 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.094 -15.832 -54.439 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.900 -14.703 -55.048 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.060 -13.550 -54.535 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.658 -13.418 -56.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -36.016 -14.289 -55.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.358 -14.763 -56.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.208 -15.777 -55.488 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.176 -18.921 -57.416 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.104 -20.346 -48.605 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.579 -19.247 -49.352 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.068 -19.065 -49.047 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.606 -17.958 -49.828 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.254 -18.793 -47.552 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.637 -18.831 -47.234 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.515 -19.859 -46.739 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.178 -21.107 -46.882 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.076 -19.987 -47.243 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.352 -21.084 -46.461 1.00 10.00 C HETATM 131 O6 A2G A 10 -27.922 -20.570 -45.210 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.654 -18.126 -50.627 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.228 -19.206 -50.762 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.099 -16.903 -51.422 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.773 -21.610 -47.619 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -32.862 -19.707 -46.857 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.170 -17.038 -49.760 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.371 -16.102 -50.735 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.283 -16.569 -52.063 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.961 -17.162 -52.037 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.496 -21.447 -47.030 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.556 -19.038 -47.108 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.505 -19.568 -45.689 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.850 -17.810 -47.310 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.604 -19.975 -49.316 1.00 10.00 H new HETATM 0 H15 A2G A 10 -27.460 -21.274 -44.709 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.016 -21.934 -46.308 1.00 10.00 H new