USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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= 0.00819 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0494 USER MOD Single : A 10 A2G O4 : rot 178:sc= 1.04 USER MOD Single : A 10 A2G O6 : rot 22:sc= 1.03 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0581 USER MOD Single : A 11 A2G O4 : rot 93:sc= 0.0589 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.337 -6.847 -33.440 1.00 0.00 C HETATM 2 O ACE A 1 -25.134 -6.975 -33.671 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.868 -6.873 -32.011 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.368 -5.930 -31.791 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.577 -7.694 -31.901 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.039 -7.014 -31.317 1.00 0.00 H new ATOM 7 N PRO A 2 -27.213 -6.684 -34.394 1.00 0.00 N ATOM 8 CA PRO A 2 -26.844 -6.638 -35.834 1.00 0.00 C ATOM 9 C PRO A 2 -25.616 -5.766 -36.083 1.00 0.00 C ATOM 10 O PRO A 2 -24.612 -6.231 -36.622 1.00 0.00 O ATOM 11 CB PRO A 2 -28.082 -6.048 -36.529 1.00 0.00 C ATOM 12 CG PRO A 2 -29.099 -5.779 -35.460 1.00 0.00 C ATOM 13 CD PRO A 2 -28.654 -6.524 -34.204 1.00 0.00 C ATOM 0 HA PRO A 2 -26.578 -7.625 -36.211 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.826 -5.130 -37.058 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.476 -6.743 -37.270 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.175 -4.709 -35.264 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.086 -6.117 -35.776 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.879 -5.957 -33.300 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.156 -7.487 -34.110 1.00 0.00 H new ATOM 21 N THR A 3 -25.705 -4.501 -35.686 1.00 0.00 N ATOM 22 CA THR A 3 -24.594 -3.574 -35.871 1.00 0.00 C ATOM 23 C THR A 3 -23.686 -3.575 -34.646 1.00 0.00 C ATOM 24 O THR A 3 -24.051 -4.093 -33.590 1.00 0.00 O ATOM 25 CB THR A 3 -25.130 -2.159 -36.110 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.494 -2.233 -36.500 1.00 0.00 O ATOM 27 CG2 THR A 3 -24.317 -1.485 -37.215 1.00 0.00 C ATOM 0 H THR A 3 -26.527 -4.097 -35.238 1.00 0.00 H new ATOM 0 HA THR A 3 -24.016 -3.896 -36.738 1.00 0.00 H new ATOM 0 HB THR A 3 -25.045 -1.576 -35.193 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.840 -1.329 -36.652 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.699 -0.478 -37.385 1.00 0.00 H new ATOM 0 HG22 THR A 3 -23.270 -1.431 -36.915 1.00 0.00 H new ATOM 0 HG23 THR A 3 -24.401 -2.065 -38.134 1.00 0.00 H new ATOM 35 N THR A 4 -22.501 -2.991 -34.793 1.00 0.00 N ATOM 36 CA THR A 4 -21.548 -2.930 -33.690 1.00 0.00 C ATOM 37 C THR A 4 -21.562 -1.549 -33.045 1.00 0.00 C ATOM 38 O THR A 4 -22.325 -0.672 -33.450 1.00 0.00 O ATOM 39 CB THR A 4 -20.139 -3.242 -34.202 1.00 0.00 C ATOM 40 OG1 THR A 4 -19.874 -2.425 -35.320 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.055 -4.708 -34.630 1.00 0.00 C ATOM 0 H THR A 4 -22.179 -2.556 -35.658 1.00 0.00 H new ATOM 0 HA THR A 4 -21.837 -3.669 -32.943 1.00 0.00 H new ATOM 0 HB THR A 4 -19.413 -3.054 -33.411 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.050 -4.924 -34.993 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.278 -5.349 -33.777 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.777 -4.897 -35.425 1.00 0.00 H new ATOM 48 N THR A 5 -20.715 -1.363 -32.037 1.00 0.00 N ATOM 49 CA THR A 5 -20.643 -0.085 -31.340 1.00 0.00 C ATOM 50 C THR A 5 -19.528 0.780 -31.920 1.00 0.00 C ATOM 51 O THR A 5 -18.513 0.269 -32.394 1.00 0.00 O ATOM 52 CB THR A 5 -20.387 -0.318 -29.849 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.243 -1.130 -29.709 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.583 -1.036 -29.224 1.00 0.00 C ATOM 0 H THR A 5 -20.074 -2.075 -31.687 1.00 0.00 H new ATOM 0 HA THR A 5 -21.593 0.433 -31.470 1.00 0.00 H new ATOM 0 HB THR A 5 -20.239 0.640 -29.350 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.395 -1.199 -28.163 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.478 -0.425 -29.345 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.730 -1.996 -29.718 1.00 0.00 H new ATOM 61 N PRO A 6 -19.704 2.072 -31.889 1.00 0.00 N ATOM 62 CA PRO A 6 -18.710 3.040 -32.427 1.00 0.00 C ATOM 63 C PRO A 6 -17.284 2.685 -32.010 1.00 0.00 C ATOM 64 O PRO A 6 -16.985 2.576 -30.821 1.00 0.00 O ATOM 65 CB PRO A 6 -19.131 4.393 -31.833 1.00 0.00 C ATOM 66 CG PRO A 6 -20.340 4.141 -30.982 1.00 0.00 C ATOM 67 CD PRO A 6 -20.873 2.756 -31.337 1.00 0.00 C ATOM 0 HA PRO A 6 -18.701 3.042 -33.517 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.324 4.821 -31.239 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.358 5.108 -32.624 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.081 4.192 -29.924 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.100 4.901 -31.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.264 2.239 -30.460 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.685 2.812 -32.062 1.00 0.00 H new ATOM 75 N LEU A 7 -16.412 2.506 -32.997 1.00 0.00 N ATOM 76 CA LEU A 7 -15.022 2.163 -32.721 1.00 0.00 C ATOM 77 C LEU A 7 -14.297 3.341 -32.077 1.00 0.00 C ATOM 78 O LEU A 7 -14.654 4.499 -32.299 1.00 0.00 O ATOM 79 CB LEU A 7 -14.312 1.773 -34.019 1.00 0.00 C ATOM 80 CG LEU A 7 -14.214 2.995 -34.933 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.783 3.535 -34.913 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.584 2.591 -36.363 1.00 0.00 C ATOM 0 H LEU A 7 -16.641 2.592 -33.987 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.006 1.319 -32.031 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.316 1.389 -33.800 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.859 0.974 -34.519 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.899 3.767 -34.582 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.714 4.406 -35.565 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.516 3.821 -33.896 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.098 2.763 -35.265 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.515 3.461 -37.016 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.898 1.819 -36.712 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.603 2.205 -36.380 1.00 0.00 H new ATOM 94 N LYS A 8 -13.279 3.039 -31.279 1.00 0.00 N ATOM 95 CA LYS A 8 -12.512 4.082 -30.607 1.00 0.00 C ATOM 96 C LYS A 8 -13.441 5.143 -30.028 1.00 0.00 C ATOM 97 O LYS A 8 -14.253 4.846 -29.151 1.00 0.00 O ATOM 98 CB LYS A 8 -11.542 4.734 -31.595 1.00 0.00 C ATOM 99 CG LYS A 8 -10.596 5.669 -30.840 1.00 0.00 C ATOM 100 CD LYS A 8 -9.171 5.112 -30.900 1.00 0.00 C ATOM 101 CE LYS A 8 -8.660 5.171 -32.341 1.00 0.00 C ATOM 102 NZ LYS A 8 -7.503 6.107 -32.419 1.00 0.00 N ATOM 0 H LYS A 8 -12.967 2.088 -31.082 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.950 3.626 -29.792 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.971 3.968 -32.120 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.096 5.292 -32.350 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.627 6.666 -31.279 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.916 5.767 -29.803 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.516 5.689 -30.247 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.156 4.084 -30.539 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.361 4.177 -32.673 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.456 5.503 -33.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.155 6.148 -33.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.804 7.056 -32.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.742 5.771 -31.795 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.371 6.368 -30.468 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -17.542 -2.458 -35.224 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.702 -1.658 -35.163 1.00 0.00 C HETATM 122 C2 A2G A 10 -18.639 -0.639 -36.302 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.820 0.218 -36.273 1.00 0.00 N HETATM 124 C3 A2G A 10 -18.561 -1.382 -37.636 1.00 0.00 C HETATM 125 O3 A2G A 10 -18.375 -0.448 -38.689 1.00 0.00 O HETATM 126 C4 A2G A 10 -17.384 -2.359 -37.607 1.00 0.00 C HETATM 127 O4 A2G A 10 -16.167 -1.632 -37.542 1.00 0.00 O HETATM 128 C5 A2G A 10 -17.504 -3.265 -36.380 1.00 0.00 C HETATM 129 C6 A2G A 10 -16.284 -4.185 -36.296 1.00 0.00 C HETATM 130 O6 A2G A 10 -15.100 -3.402 -36.285 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.707 1.540 -36.199 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.622 2.118 -36.151 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.013 2.321 -36.087 1.00 0.00 C HETATM 0 HO4 A2G A 10 -15.415 -2.258 -37.489 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -17.416 -0.311 -38.840 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.748 -0.205 -36.310 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.633 2.120 -36.961 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.545 2.014 -35.187 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.796 3.388 -36.034 1.00 0.00 H new HETATM 0 H6 A2G A 10 -16.272 -4.869 -37.144 1.00 0.00 H new HETATM 0 H5 A2G A 10 -18.410 -3.866 -36.457 1.00 0.00 H new HETATM 0 H4 A2G A 10 -17.395 -2.968 -38.511 1.00 0.00 H new HETATM 0 H3 A2G A 10 -19.487 -1.933 -37.799 1.00 0.00 H new HETATM 0 H2 A2G A 10 -17.754 -0.014 -36.182 1.00 0.00 H new HETATM 0 H15 A2G A 10 -15.312 -2.493 -35.988 1.00 0.00 H new HETATM 0 H14 A2G A 10 -16.337 -4.796 -35.395 1.00 0.00 H new HETATM 148 O A2G A 11 -18.292 -0.059 -27.866 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.129 -0.416 -29.221 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.896 -1.315 -29.335 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.685 -1.704 -30.723 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.100 -2.557 -28.465 1.00 0.00 C HETATM 153 O3 A2G A 11 -15.911 -3.332 -28.461 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.433 -2.128 -27.034 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.307 -1.481 -26.458 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.620 -1.163 -27.054 1.00 0.00 C HETATM 157 C6 A2G A 11 -18.902 -0.662 -25.636 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.224 -0.148 -25.569 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.551 -1.415 -31.353 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.623 -0.810 -30.818 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.461 -1.852 -32.811 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.380 -0.513 -26.595 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -15.309 -3.005 -27.760 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.420 -2.207 -31.220 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.572 -2.934 -32.874 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.254 -1.372 -33.384 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.492 -1.562 -33.218 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.185 0.112 -25.363 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.500 -1.676 -27.442 1.00 0.00 H new HETATM 0 H4 A2G A 11 -17.689 -3.007 -26.442 1.00 0.00 H new HETATM 0 H3 A2G A 11 -17.920 -3.151 -28.867 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.016 -0.771 -28.992 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.405 0.171 -24.660 1.00 0.00 H new HETATM 0 H14 A2G A 11 -18.780 -1.475 -24.921 1.00 0.00 H new