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= -0.251 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0122 USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00452) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.076 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.0757 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.909 -6.675 -45.438 1.00 0.00 C HETATM 2 O ACE A 1 -27.888 -6.893 -44.724 1.00 0.00 O HETATM 3 CH3 ACE A 1 -25.760 -5.804 -44.944 1.00 0.00 C HETATM 0 H1 ACE A 1 -24.838 -6.386 -44.940 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.644 -4.945 -45.605 1.00 0.00 H new HETATM 0 H3 ACE A 1 -25.975 -5.457 -43.933 1.00 0.00 H new ATOM 7 N PRO A 2 -26.804 -7.170 -46.641 1.00 0.00 N ATOM 8 CA PRO A 2 -27.846 -8.035 -47.255 1.00 0.00 C ATOM 9 C PRO A 2 -28.352 -9.099 -46.284 1.00 0.00 C ATOM 10 O PRO A 2 -27.778 -9.298 -45.213 1.00 0.00 O ATOM 11 CB PRO A 2 -27.144 -8.688 -48.458 1.00 0.00 C ATOM 12 CG PRO A 2 -25.735 -8.172 -48.474 1.00 0.00 C ATOM 13 CD PRO A 2 -25.677 -6.960 -47.548 1.00 0.00 C ATOM 0 HA PRO A 2 -28.727 -7.459 -47.540 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.156 -9.774 -48.369 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.657 -8.438 -49.387 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.041 -8.943 -48.139 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.440 -7.895 -49.486 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.731 -6.912 -47.009 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.776 -6.026 -48.102 1.00 0.00 H new ATOM 21 N THR A 3 -29.429 -9.778 -46.665 1.00 0.00 N ATOM 22 CA THR A 3 -30.001 -10.819 -45.818 1.00 0.00 C ATOM 23 C THR A 3 -30.702 -11.877 -46.665 1.00 0.00 C ATOM 24 O THR A 3 -31.924 -12.017 -46.612 1.00 0.00 O ATOM 25 CB THR A 3 -31.003 -10.203 -44.838 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.427 -9.053 -44.236 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.356 -11.226 -43.758 1.00 0.00 C ATOM 0 H THR A 3 -29.920 -9.628 -47.547 1.00 0.00 H new ATOM 0 HA THR A 3 -29.192 -11.293 -45.262 1.00 0.00 H new ATOM 0 HB THR A 3 -31.908 -9.917 -45.373 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.068 -8.656 -43.609 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.069 -10.787 -43.060 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.798 -12.108 -44.222 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.453 -11.514 -43.220 1.00 0.00 H new ATOM 35 N THR A 4 -29.921 -12.618 -47.444 1.00 0.00 N ATOM 36 CA THR A 4 -30.481 -13.661 -48.296 1.00 0.00 C ATOM 37 C THR A 4 -29.469 -14.783 -48.504 1.00 0.00 C ATOM 38 O THR A 4 -28.409 -14.802 -47.879 1.00 0.00 O ATOM 39 CB THR A 4 -30.884 -13.071 -49.649 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.564 -11.688 -49.673 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.388 -13.253 -49.861 1.00 0.00 C ATOM 0 H THR A 4 -28.908 -12.518 -47.503 1.00 0.00 H new ATOM 0 HA THR A 4 -31.363 -14.072 -47.805 1.00 0.00 H new ATOM 0 HB THR A 4 -30.344 -13.584 -50.445 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.820 -11.308 -50.539 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.673 -12.832 -50.825 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.632 -14.315 -49.842 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.932 -12.742 -49.067 1.00 0.00 H new ATOM 49 N THR A 5 -29.805 -15.715 -49.390 1.00 0.00 N ATOM 50 CA THR A 5 -28.924 -16.841 -49.678 1.00 0.00 C ATOM 51 C THR A 5 -29.068 -17.269 -51.142 1.00 0.00 C ATOM 52 O THR A 5 -30.102 -17.021 -51.765 1.00 0.00 O ATOM 53 CB THR A 5 -29.247 -18.011 -48.746 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.638 -18.253 -48.784 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.852 -17.654 -47.315 1.00 0.00 C ATOM 0 H THR A 5 -30.677 -15.713 -49.919 1.00 0.00 H new ATOM 0 HA THR A 5 -27.892 -16.533 -49.509 1.00 0.00 H new ATOM 0 HB THR A 5 -28.696 -18.895 -49.068 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.084 -18.490 -46.654 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.783 -17.444 -47.274 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.407 -16.773 -46.993 1.00 0.00 H new ATOM 62 N PRO A 6 -28.062 -17.891 -51.703 1.00 0.00 N ATOM 63 CA PRO A 6 -28.097 -18.345 -53.121 1.00 0.00 C ATOM 64 C PRO A 6 -29.351 -19.159 -53.434 1.00 0.00 C ATOM 65 O PRO A 6 -29.458 -20.322 -53.046 1.00 0.00 O ATOM 66 CB PRO A 6 -26.844 -19.213 -53.296 1.00 0.00 C ATOM 67 CG PRO A 6 -26.134 -19.245 -51.977 1.00 0.00 C ATOM 68 CD PRO A 6 -26.794 -18.223 -51.053 1.00 0.00 C ATOM 0 HA PRO A 6 -28.118 -17.493 -53.801 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.116 -20.221 -53.610 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.197 -18.801 -54.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.188 -20.242 -51.541 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.077 -19.012 -52.109 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.957 -18.637 -50.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.169 -17.338 -50.932 1.00 0.00 H new ATOM 76 N LEU A 7 -30.299 -18.539 -54.130 1.00 0.00 N ATOM 77 CA LEU A 7 -31.542 -19.218 -54.477 1.00 0.00 C ATOM 78 C LEU A 7 -31.292 -20.265 -55.559 1.00 0.00 C ATOM 79 O LEU A 7 -30.150 -20.505 -55.952 1.00 0.00 O ATOM 80 CB LEU A 7 -32.575 -18.206 -54.972 1.00 0.00 C ATOM 81 CG LEU A 7 -32.271 -17.829 -56.423 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.237 -16.735 -56.880 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.833 -17.313 -56.523 1.00 0.00 C ATOM 0 H LEU A 7 -30.232 -17.577 -54.462 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.924 -19.714 -53.585 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.577 -18.628 -54.898 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.557 -17.316 -54.343 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.389 -18.706 -57.059 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.020 -16.467 -57.914 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.261 -17.100 -56.807 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.119 -15.857 -56.245 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.614 -17.044 -57.556 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.716 -16.436 -55.887 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.143 -18.092 -56.197 1.00 0.00 H new ATOM 95 N LYS A 8 -32.367 -20.884 -56.035 1.00 0.00 N ATOM 96 CA LYS A 8 -32.252 -21.903 -57.072 1.00 0.00 C ATOM 97 C LYS A 8 -33.596 -22.119 -57.761 1.00 0.00 C ATOM 98 O LYS A 8 -33.640 -22.477 -58.938 1.00 0.00 O ATOM 99 CB LYS A 8 -31.773 -23.220 -56.458 1.00 0.00 C ATOM 100 CG LYS A 8 -31.238 -24.133 -57.563 1.00 0.00 C ATOM 101 CD LYS A 8 -29.709 -24.057 -57.592 1.00 0.00 C ATOM 102 CE LYS A 8 -29.175 -24.947 -58.717 1.00 0.00 C ATOM 103 NZ LYS A 8 -29.176 -26.368 -58.267 1.00 0.00 N ATOM 0 H LYS A 8 -33.320 -20.700 -55.723 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.528 -21.563 -57.812 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.993 -23.028 -55.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.594 -23.709 -55.933 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.558 -25.160 -57.388 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.646 -23.832 -58.528 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.388 -23.027 -57.746 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.300 -24.379 -56.634 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -29.793 -24.836 -59.608 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -28.165 -24.641 -58.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -28.782 -26.970 -59.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -28.596 -26.461 -57.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.151 -26.666 -58.060 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.699 -21.965 -57.081 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.266 -20.555 -48.916 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.861 -19.430 -49.528 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.373 -19.676 -49.618 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.029 -18.548 -50.269 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.943 -19.876 -48.211 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.298 -20.292 -48.304 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.131 -20.946 -47.484 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.342 -22.206 -48.105 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.651 -20.583 -47.560 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.818 -21.641 -46.833 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.100 -21.592 -45.442 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.838 -18.733 -51.307 1.00 10.00 C HETATM 133 O7 A2G A 10 -34.080 -19.846 -51.775 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.554 -17.494 -51.833 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.623 -22.378 -48.748 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.341 -21.271 -48.300 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.864 -17.603 -49.922 1.00 10.00 H new HETATM 0 H8B A2G A 10 -35.172 -17.068 -51.043 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.818 -16.757 -52.154 1.00 10.00 H new HETATM 0 H8 A2G A 10 -35.184 -17.769 -52.679 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.756 -21.465 -47.006 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.488 -19.612 -47.093 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.445 -21.002 -46.442 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.889 -18.938 -47.658 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.555 -20.572 -50.211 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.568 -22.271 -44.976 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.046 -22.632 -47.226 1.00 10.00 H new