USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 NoAdj-H: A 3 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -167:sc= 0.99 (180deg=0.498) USER MOD Single : A 4 THR OG1 : rot 113:sc= 0.15! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.115 -0.737 -0.518 1.00 0.00 N ATOM 2 CA CYS A 1 1.843 -1.005 -1.246 1.00 0.00 C ATOM 3 C CYS A 1 2.083 -2.068 -2.312 1.00 0.00 C ATOM 4 O CYS A 1 3.084 -2.028 -3.027 1.00 0.00 O ATOM 5 CB CYS A 1 1.351 0.287 -1.899 1.00 0.00 C ATOM 6 SG CYS A 1 2.768 1.341 -2.297 1.00 0.00 S ATOM 0 H1 CYS A 1 2.914 -0.187 0.341 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.561 -1.639 -0.255 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.759 -0.198 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 1 1.087 -1.364 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.789 0.058 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.672 0.811 -1.226 1.00 0.00 H new ATOM 13 N ARG A 2 1.158 -3.017 -2.413 1.00 0.00 N ATOM 14 CA ARG A 2 1.279 -4.085 -3.393 1.00 0.00 C ATOM 15 C ARG A 2 0.804 -3.619 -4.762 1.00 0.00 C ATOM 16 O ARG A 2 0.801 -2.425 -5.060 1.00 0.00 O ATOM 17 CB ARG A 2 0.460 -5.290 -2.950 1.00 0.00 C ATOM 18 CG ARG A 2 1.102 -6.567 -3.492 1.00 0.00 C ATOM 19 CD ARG A 2 2.115 -7.114 -2.485 1.00 0.00 C ATOM 20 NE ARG A 2 1.462 -8.034 -1.559 1.00 0.00 N ATOM 21 CZ ARG A 2 2.017 -8.341 -0.392 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.415 -9.166 0.420 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.166 -7.819 -0.056 1.00 0.00 N ATOM 0 H ARG A 2 0.322 -3.067 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 2 2.330 -4.366 -3.467 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.409 -5.329 -1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.564 -5.202 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.333 -7.314 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.596 -6.360 -4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.920 -7.627 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.569 -6.292 -1.932 1.00 0.00 H new ATOM 0 HE ARG A 2 0.565 -8.448 -1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.518 -9.575 0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.841 -9.402 1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.638 -7.175 -0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.591 -8.056 0.841 1.00 0.00 H new HETATM 37 N DTR A 3 0.409 -4.575 -5.593 1.00 0.00 N HETATM 38 CA DTR A 3 -0.060 -4.267 -6.935 1.00 0.00 C HETATM 39 CB DTR A 3 -0.410 -5.561 -7.673 1.00 0.00 C HETATM 40 CG DTR A 3 0.262 -6.711 -6.993 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.345 -7.584 -6.157 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.589 -8.508 -5.720 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.837 -8.266 -6.259 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.082 -8.887 -6.139 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.175 -8.375 -6.839 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.017 -7.248 -7.653 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.765 -6.624 -7.771 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.655 -7.125 -7.075 1.00 0.00 C HETATM 49 C DTR A 3 1.015 -3.506 -7.710 1.00 0.00 C HETATM 50 O DTR A 3 0.800 -3.092 -8.849 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.873 -6.851 -8.200 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.199 -9.765 -5.503 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.151 -8.853 -6.752 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.655 -5.746 -8.407 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.381 -9.273 -5.079 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.397 -7.563 -5.874 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.490 -5.708 -7.681 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.089 -5.499 -8.713 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.950 -3.642 -6.860 1.00 0.00 H new HETATM 0 H DTR A 3 0.461 -5.545 -5.281 1.00 0.00 H new ATOM 61 N THR A 4 2.172 -3.331 -7.076 1.00 0.00 N ATOM 62 CA THR A 4 3.290 -2.623 -7.693 1.00 0.00 C ATOM 63 C THR A 4 4.598 -3.009 -6.984 1.00 0.00 C ATOM 64 O THR A 4 4.769 -2.691 -5.807 1.00 0.00 O ATOM 65 CB THR A 4 3.086 -1.108 -7.563 1.00 0.00 C ATOM 66 OG1 THR A 4 2.812 -0.786 -6.207 1.00 0.00 O ATOM 67 CG2 THR A 4 1.914 -0.652 -8.440 1.00 0.00 C ATOM 0 H THR A 4 2.360 -3.671 -6.133 1.00 0.00 H new ATOM 0 HA THR A 4 3.342 -2.897 -8.747 1.00 0.00 H new ATOM 0 HB THR A 4 3.992 -0.599 -7.891 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.556 -0.266 -5.837 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.781 0.425 -8.338 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.123 -0.895 -9.482 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.004 -1.162 -8.125 1.00 0.00 H new ATOM 75 N PRO A 5 5.524 -3.683 -7.642 1.00 0.00 N ATOM 76 CA PRO A 5 6.804 -4.087 -6.996 1.00 0.00 C ATOM 77 C PRO A 5 7.800 -2.932 -6.919 1.00 0.00 C ATOM 78 O PRO A 5 8.977 -3.134 -6.623 1.00 0.00 O ATOM 79 CB PRO A 5 7.328 -5.202 -7.898 1.00 0.00 C ATOM 80 CG PRO A 5 6.767 -4.915 -9.252 1.00 0.00 C ATOM 81 CD PRO A 5 5.467 -4.131 -9.047 1.00 0.00 C ATOM 0 HA PRO A 5 6.660 -4.402 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.418 -5.211 -7.918 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.008 -6.180 -7.540 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.475 -4.338 -9.847 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.576 -5.841 -9.794 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.402 -3.285 -9.731 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.593 -4.757 -9.229 1.00 0.00 H new ATOM 89 N VAL A 6 7.317 -1.721 -7.186 1.00 0.00 N ATOM 90 CA VAL A 6 8.170 -0.539 -7.144 1.00 0.00 C ATOM 91 C VAL A 6 7.889 0.279 -5.887 1.00 0.00 C ATOM 92 O VAL A 6 8.778 0.948 -5.360 1.00 0.00 O ATOM 93 CB VAL A 6 7.928 0.324 -8.383 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.423 0.481 -8.611 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.557 1.704 -8.172 1.00 0.00 C ATOM 0 H VAL A 6 6.345 -1.534 -7.432 1.00 0.00 H new ATOM 0 HA VAL A 6 9.210 -0.864 -7.127 1.00 0.00 H new ATOM 0 HB VAL A 6 8.379 -0.154 -9.252 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.251 1.096 -9.494 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.973 -0.501 -8.759 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.971 0.959 -7.742 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.386 2.321 -9.054 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.105 2.181 -7.302 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.629 1.594 -8.009 1.00 0.00 H new ATOM 105 N CYS A 7 6.649 0.220 -5.413 1.00 0.00 N ATOM 106 CA CYS A 7 6.262 0.960 -4.218 1.00 0.00 C ATOM 107 C CYS A 7 6.199 0.030 -3.011 1.00 0.00 C ATOM 108 O CYS A 7 5.847 -1.142 -3.141 1.00 0.00 O ATOM 109 CB CYS A 7 4.897 1.618 -4.429 1.00 0.00 C ATOM 110 SG CYS A 7 3.590 0.472 -3.925 1.00 0.00 S ATOM 0 H CYS A 7 5.900 -0.329 -5.835 1.00 0.00 H new ATOM 0 HA CYS A 7 7.011 1.730 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.832 2.539 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.771 1.892 -5.477 1.00 0.00 H new HETATM 115 N NH2 A 8 6.522 0.487 -1.832 1.00 0.00 N TER 118 NH2 A 8