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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: 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 91:sc= 0.0873 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.107 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0781 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.879 -10.692 -43.604 1.00 0.00 C HETATM 2 O ACE A 1 -27.838 -9.944 -43.417 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.137 -11.323 -42.430 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.193 -12.409 -42.505 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.093 -11.012 -42.450 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.594 -11.000 -41.495 1.00 0.00 H new ATOM 7 N PRO A 2 -26.449 -10.982 -44.802 1.00 0.00 N ATOM 8 CA PRO A 2 -27.071 -10.441 -46.040 1.00 0.00 C ATOM 9 C PRO A 2 -28.595 -10.508 -45.990 1.00 0.00 C ATOM 10 O PRO A 2 -29.168 -11.221 -45.166 1.00 0.00 O ATOM 11 CB PRO A 2 -26.522 -11.331 -47.166 1.00 0.00 C ATOM 12 CG PRO A 2 -25.617 -12.342 -46.525 1.00 0.00 C ATOM 13 CD PRO A 2 -25.320 -11.859 -45.107 1.00 0.00 C ATOM 0 HA PRO A 2 -26.833 -9.387 -46.181 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.335 -11.824 -47.699 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.977 -10.735 -47.898 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.092 -13.323 -46.504 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.694 -12.447 -47.096 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.256 -12.690 -44.405 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.371 -11.325 -45.055 1.00 0.00 H new ATOM 21 N THR A 3 -29.244 -9.759 -46.876 1.00 0.00 N ATOM 22 CA THR A 3 -30.702 -9.742 -46.923 1.00 0.00 C ATOM 23 C THR A 3 -31.221 -10.843 -47.842 1.00 0.00 C ATOM 24 O THR A 3 -32.424 -10.948 -48.082 1.00 0.00 O ATOM 25 CB THR A 3 -31.191 -8.382 -47.425 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.659 -8.138 -48.720 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.731 -7.284 -46.466 1.00 0.00 C ATOM 0 H THR A 3 -28.789 -9.161 -47.565 1.00 0.00 H new ATOM 0 HA THR A 3 -31.082 -9.916 -45.916 1.00 0.00 H new ATOM 0 HB THR A 3 -32.280 -8.383 -47.473 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.973 -7.268 -49.044 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.081 -6.316 -46.826 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.142 -7.472 -45.474 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.642 -7.280 -46.413 1.00 0.00 H new ATOM 35 N THR A 4 -30.306 -11.661 -48.353 1.00 0.00 N ATOM 36 CA THR A 4 -30.684 -12.751 -49.244 1.00 0.00 C ATOM 37 C THR A 4 -29.701 -13.910 -49.121 1.00 0.00 C ATOM 38 O THR A 4 -28.788 -13.877 -48.295 1.00 0.00 O ATOM 39 CB THR A 4 -30.714 -12.257 -50.692 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.050 -11.003 -50.776 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.164 -12.099 -51.151 1.00 0.00 C ATOM 0 H THR A 4 -29.306 -11.591 -48.167 1.00 0.00 H new ATOM 0 HA THR A 4 -31.677 -13.099 -48.959 1.00 0.00 H new ATOM 0 HB THR A 4 -30.210 -12.981 -51.333 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.067 -10.686 -51.703 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.183 -11.747 -52.182 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.673 -13.061 -51.086 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.671 -11.376 -50.512 1.00 0.00 H new ATOM 49 N THR A 5 -29.892 -14.933 -49.948 1.00 0.00 N ATOM 50 CA THR A 5 -29.015 -16.099 -49.920 1.00 0.00 C ATOM 51 C THR A 5 -28.883 -16.702 -51.315 1.00 0.00 C ATOM 52 O THR A 5 -29.755 -16.525 -52.166 1.00 0.00 O ATOM 53 CB THR A 5 -29.572 -17.149 -48.957 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.938 -17.352 -49.252 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.447 -16.652 -47.517 1.00 0.00 C ATOM 0 H THR A 5 -30.640 -14.979 -50.640 1.00 0.00 H new ATOM 0 HA THR A 5 -28.030 -15.782 -49.579 1.00 0.00 H new ATOM 0 HB THR A 5 -29.014 -18.078 -49.068 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.845 -17.404 -46.837 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.398 -16.472 -47.284 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.009 -15.725 -47.402 1.00 0.00 H new ATOM 62 N PRO A 6 -27.812 -17.407 -51.556 1.00 0.00 N ATOM 63 CA PRO A 6 -27.545 -18.053 -52.869 1.00 0.00 C ATOM 64 C PRO A 6 -28.782 -18.756 -53.422 1.00 0.00 C ATOM 65 O PRO A 6 -29.286 -19.708 -52.824 1.00 0.00 O ATOM 66 CB PRO A 6 -26.426 -19.066 -52.579 1.00 0.00 C ATOM 67 CG PRO A 6 -26.105 -18.958 -51.117 1.00 0.00 C ATOM 68 CD PRO A 6 -26.735 -17.666 -50.603 1.00 0.00 C ATOM 0 HA PRO A 6 -27.265 -17.321 -53.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.747 -20.077 -52.830 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.545 -18.852 -53.184 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.497 -19.818 -50.574 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.026 -18.947 -50.961 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.116 -17.782 -49.588 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.014 -16.849 -50.581 1.00 0.00 H new ATOM 76 N LEU A 7 -29.265 -18.282 -54.565 1.00 0.00 N ATOM 77 CA LEU A 7 -30.445 -18.872 -55.187 1.00 0.00 C ATOM 78 C LEU A 7 -30.112 -20.234 -55.785 1.00 0.00 C ATOM 79 O LEU A 7 -29.031 -20.432 -56.340 1.00 0.00 O ATOM 80 CB LEU A 7 -30.974 -17.946 -56.285 1.00 0.00 C ATOM 81 CG LEU A 7 -32.169 -18.605 -56.976 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.281 -17.573 -57.170 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.733 -19.145 -58.340 1.00 0.00 C ATOM 0 H LEU A 7 -28.862 -17.497 -55.077 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.210 -19.002 -54.421 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.271 -16.989 -55.856 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.188 -17.740 -57.012 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.538 -19.425 -56.359 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.132 -18.043 -57.662 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.592 -17.186 -56.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.913 -16.753 -57.787 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.583 -19.615 -58.834 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.364 -18.324 -58.955 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.940 -19.881 -58.204 1.00 0.00 H new ATOM 95 N LYS A 8 -31.046 -21.172 -55.668 1.00 0.00 N ATOM 96 CA LYS A 8 -30.840 -22.514 -56.201 1.00 0.00 C ATOM 97 C LYS A 8 -31.066 -22.532 -57.710 1.00 0.00 C ATOM 98 O LYS A 8 -30.214 -22.073 -58.471 1.00 0.00 O ATOM 99 CB LYS A 8 -31.800 -23.496 -55.528 1.00 0.00 C ATOM 100 CG LYS A 8 -31.325 -23.780 -54.102 1.00 0.00 C ATOM 101 CD LYS A 8 -32.536 -23.998 -53.193 1.00 0.00 C ATOM 102 CE LYS A 8 -33.373 -25.161 -53.727 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.854 -25.992 -52.588 1.00 0.00 N ATOM 0 H LYS A 8 -31.947 -21.030 -55.212 1.00 0.00 H new ATOM 0 HA LYS A 8 -29.812 -22.812 -55.995 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.808 -23.081 -55.511 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.847 -24.424 -56.098 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.685 -24.662 -54.090 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.727 -22.947 -53.734 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.207 -24.210 -52.176 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.140 -23.091 -53.150 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.221 -24.781 -54.297 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.777 -25.769 -54.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.423 -26.783 -52.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -33.038 -26.365 -52.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.437 -25.409 -51.954 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.170 -23.037 -58.190 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.734 -19.668 -49.048 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.075 -18.597 -49.899 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.538 -18.762 -50.313 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.921 -17.702 -51.237 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.421 -18.716 -49.064 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.755 -19.052 -49.415 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.897 -19.716 -48.033 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.114 -21.038 -48.503 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.400 -19.491 -47.818 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.862 -20.514 -46.816 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.742 -20.597 -45.705 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.265 -17.975 -52.492 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.284 -19.118 -52.947 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.727 -16.791 -53.335 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.391 -21.291 -49.114 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.886 -20.018 -49.316 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.925 -16.734 -50.915 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.604 -16.337 -52.875 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.927 -16.054 -53.396 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.981 -17.135 -54.338 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.866 -20.224 -46.483 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.234 -18.484 -47.435 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.424 -19.574 -47.090 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.399 -17.712 -48.640 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.667 -19.721 -50.815 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.398 -21.254 -45.064 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.767 -21.490 -47.292 1.00 10.00 H new