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+ -174:sc= 0.177 (180deg=-0.0679) USER MOD Single : A 4 THR OG1 : rot 36:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.425 -0.414 -0.926 1.00 0.00 N ATOM 2 CA CYS A 1 2.111 -1.057 -1.208 1.00 0.00 C ATOM 3 C CYS A 1 2.287 -2.116 -2.290 1.00 0.00 C ATOM 4 O CYS A 1 3.309 -2.153 -2.976 1.00 0.00 O ATOM 5 CB CYS A 1 1.115 0.006 -1.678 1.00 0.00 C ATOM 6 SG CYS A 1 1.591 0.597 -3.322 1.00 0.00 S ATOM 0 H1 CYS A 1 3.328 0.235 -0.119 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.128 -1.146 -0.699 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.738 0.118 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 1 1.731 -1.529 -0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.109 -0.412 -1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.095 0.837 -0.973 1.00 0.00 H new ATOM 13 N ARG A 2 1.286 -2.977 -2.435 1.00 0.00 N ATOM 14 CA ARG A 2 1.339 -4.035 -3.432 1.00 0.00 C ATOM 15 C ARG A 2 0.857 -3.531 -4.785 1.00 0.00 C ATOM 16 O ARG A 2 0.888 -2.333 -5.064 1.00 0.00 O ATOM 17 CB ARG A 2 0.477 -5.209 -2.987 1.00 0.00 C ATOM 18 CG ARG A 2 1.052 -6.510 -3.550 1.00 0.00 C ATOM 19 CD ARG A 2 2.048 -7.115 -2.559 1.00 0.00 C ATOM 20 NE ARG A 2 1.360 -8.003 -1.630 1.00 0.00 N ATOM 21 CZ ARG A 2 1.926 -8.372 -0.485 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.290 -9.167 0.331 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.118 -7.940 -0.178 1.00 0.00 N ATOM 0 H ARG A 2 0.432 -2.962 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 2 2.375 -4.359 -3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.442 -5.256 -1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.548 -5.073 -3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.247 -7.218 -3.747 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.546 -6.317 -4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.818 -7.667 -3.098 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.552 -6.321 -2.008 1.00 0.00 H new ATOM 0 HE ARG A 2 0.428 -8.347 -1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.358 -9.506 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.724 -9.450 1.209 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.616 -7.319 -0.816 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.552 -8.223 0.700 1.00 0.00 H new HETATM 37 N DTR A 3 0.421 -4.461 -5.626 1.00 0.00 N HETATM 38 CA DTR A 3 -0.056 -4.117 -6.955 1.00 0.00 C HETATM 39 CB DTR A 3 -0.437 -5.390 -7.714 1.00 0.00 C HETATM 40 CG DTR A 3 0.199 -6.569 -7.050 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.435 -7.431 -6.222 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.468 -8.389 -5.797 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.723 -8.182 -6.334 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.946 -8.845 -6.222 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.056 -8.363 -6.917 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.936 -7.222 -7.718 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.705 -6.556 -7.829 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.578 -7.027 -7.137 1.00 0.00 C HETATM 49 C DTR A 3 1.029 -3.368 -7.717 1.00 0.00 C HETATM 50 O DTR A 3 0.807 -2.886 -8.827 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.805 -6.847 -8.260 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.034 -9.733 -5.596 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.015 -8.875 -6.836 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.624 -5.668 -8.456 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.235 -9.155 -5.164 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.486 -7.379 -5.936 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.521 -5.507 -7.730 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.109 -5.321 -8.751 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.934 -3.477 -6.864 1.00 0.00 H new HETATM 0 H DTR A 3 0.459 -5.438 -5.335 1.00 0.00 H new ATOM 61 N THR A 4 2.206 -3.283 -7.103 1.00 0.00 N ATOM 62 CA THR A 4 3.343 -2.597 -7.706 1.00 0.00 C ATOM 63 C THR A 4 4.636 -3.028 -6.998 1.00 0.00 C ATOM 64 O THR A 4 4.809 -2.734 -5.814 1.00 0.00 O ATOM 65 CB THR A 4 3.170 -1.083 -7.554 1.00 0.00 C ATOM 66 OG1 THR A 4 2.118 -0.818 -6.636 1.00 0.00 O ATOM 67 CG2 THR A 4 2.833 -0.462 -8.911 1.00 0.00 C ATOM 0 H THR A 4 2.397 -3.683 -6.184 1.00 0.00 H new ATOM 0 HA THR A 4 3.398 -2.855 -8.764 1.00 0.00 H new ATOM 0 HB THR A 4 4.098 -0.649 -7.181 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.132 -1.488 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.711 0.615 -8.798 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.641 -0.664 -9.614 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.907 -0.894 -9.289 1.00 0.00 H new ATOM 75 N PRO A 5 5.545 -3.715 -7.662 1.00 0.00 N ATOM 76 CA PRO A 5 6.810 -4.165 -7.017 1.00 0.00 C ATOM 77 C PRO A 5 7.831 -3.037 -6.903 1.00 0.00 C ATOM 78 O PRO A 5 9.027 -3.280 -6.740 1.00 0.00 O ATOM 79 CB PRO A 5 7.313 -5.272 -7.939 1.00 0.00 C ATOM 80 CG PRO A 5 6.765 -4.947 -9.289 1.00 0.00 C ATOM 81 CD PRO A 5 5.483 -4.136 -9.075 1.00 0.00 C ATOM 0 HA PRO A 5 6.651 -4.501 -5.992 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.402 -5.304 -7.955 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.970 -6.250 -7.601 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.489 -4.376 -9.871 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.555 -5.859 -9.848 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.441 -3.276 -9.744 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -4.737 -9.272 1.00 0.00 H new ATOM 89 N VAL A 6 7.347 -1.803 -6.989 1.00 0.00 N ATOM 90 CA VAL A 6 8.218 -0.637 -6.894 1.00 0.00 C ATOM 91 C VAL A 6 7.605 0.411 -5.971 1.00 0.00 C ATOM 92 O VAL A 6 8.120 1.523 -5.848 1.00 0.00 O ATOM 93 CB VAL A 6 8.437 -0.033 -8.282 1.00 0.00 C ATOM 94 CG1 VAL A 6 7.285 0.916 -8.616 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.757 0.742 -8.297 1.00 0.00 C ATOM 0 H VAL A 6 6.360 -1.584 -7.124 1.00 0.00 H new ATOM 0 HA VAL A 6 9.176 -0.953 -6.483 1.00 0.00 H new ATOM 0 HB VAL A 6 8.474 -0.831 -9.023 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.443 1.346 -9.605 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.345 0.365 -8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.246 1.715 -7.876 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.915 1.173 -9.286 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.719 1.540 -7.555 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.579 0.066 -8.061 1.00 0.00 H new ATOM 105 N CYS A 7 6.502 0.048 -5.323 1.00 0.00 N ATOM 106 CA CYS A 7 5.824 0.964 -4.414 1.00 0.00 C ATOM 107 C CYS A 7 6.166 0.631 -2.964 1.00 0.00 C ATOM 108 O CYS A 7 6.558 1.511 -2.197 1.00 0.00 O ATOM 109 CB CYS A 7 4.310 0.874 -4.616 1.00 0.00 C ATOM 110 SG CYS A 7 3.465 1.311 -3.075 1.00 0.00 S ATOM 0 H CYS A 7 6.062 -0.868 -5.410 1.00 0.00 H new ATOM 0 HA CYS A 7 6.160 1.978 -4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.999 1.546 -5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.033 -0.135 -4.921 1.00 0.00 H new HETATM 115 N NH2 A 8 6.041 -0.598 -2.542 1.00 0.00 N TER 118 NH2 A 8