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+ -165:sc= 0.857 (180deg=0.414) USER MOD Single : A 4 THR OG1 : rot 49:sc= 0.263 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.072 -0.857 -0.374 1.00 0.00 N ATOM 2 CA CYS A 1 1.828 -1.034 -1.175 1.00 0.00 C ATOM 3 C CYS A 1 2.075 -2.060 -2.275 1.00 0.00 C ATOM 4 O CYS A 1 3.056 -1.969 -3.013 1.00 0.00 O ATOM 5 CB CYS A 1 1.428 0.308 -1.793 1.00 0.00 C ATOM 6 SG CYS A 1 2.852 1.425 -1.783 1.00 0.00 S ATOM 0 H1 CYS A 1 2.846 -0.365 0.514 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.482 -1.788 -0.159 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.757 -0.294 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 1 1.022 -1.387 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.076 0.160 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.603 0.748 -1.232 1.00 0.00 H new ATOM 13 N ARG A 2 1.181 -3.038 -2.376 1.00 0.00 N ATOM 14 CA ARG A 2 1.312 -4.078 -3.387 1.00 0.00 C ATOM 15 C ARG A 2 0.825 -3.583 -4.741 1.00 0.00 C ATOM 16 O ARG A 2 0.811 -2.381 -5.009 1.00 0.00 O ATOM 17 CB ARG A 2 0.506 -5.303 -2.971 1.00 0.00 C ATOM 18 CG ARG A 2 1.157 -6.560 -3.552 1.00 0.00 C ATOM 19 CD ARG A 2 2.175 -7.128 -2.562 1.00 0.00 C ATOM 20 NE ARG A 2 1.530 -8.070 -1.655 1.00 0.00 N ATOM 21 CZ ARG A 2 2.056 -8.353 -0.468 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.460 -9.201 0.324 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.169 -7.783 -0.096 1.00 0.00 N ATOM 0 H ARG A 2 0.363 -3.131 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 2 2.366 -4.343 -3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.463 -5.372 -1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.521 -5.214 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.394 -7.307 -3.770 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.649 -6.322 -4.495 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.979 -7.627 -3.103 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.629 -6.317 -1.992 1.00 0.00 H new ATOM 0 HE ARG A 2 0.659 -8.520 -1.937 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.590 -9.647 0.032 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.864 -9.418 1.235 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.635 -7.121 -0.716 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.573 -8.000 0.815 1.00 0.00 H new HETATM 37 N DTR A 3 0.436 -4.520 -5.595 1.00 0.00 N HETATM 38 CA DTR A 3 -0.041 -4.180 -6.925 1.00 0.00 C HETATM 39 CB DTR A 3 -0.415 -5.452 -7.688 1.00 0.00 C HETATM 40 CG DTR A 3 0.247 -6.629 -7.045 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.362 -7.509 -6.220 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.561 -8.460 -5.821 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.805 -8.227 -6.371 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.040 -8.872 -6.284 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.132 -8.365 -6.987 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.983 -7.215 -7.772 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.741 -6.568 -7.858 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.631 -7.064 -7.157 1.00 0.00 C HETATM 49 C DTR A 3 1.040 -3.421 -7.687 1.00 0.00 C HETATM 50 O DTR A 3 0.824 -2.967 -8.810 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.838 -6.820 -8.320 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.150 -9.766 -5.670 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.100 -8.863 -6.926 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.638 -5.674 -8.473 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.348 -9.238 -5.197 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.409 -7.475 -5.918 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.497 -5.584 -7.688 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.104 -5.370 -8.729 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.924 -3.548 -6.832 1.00 0.00 H new HETATM 0 H DTR A 3 0.479 -5.496 -5.303 1.00 0.00 H new ATOM 61 N THR A 4 2.206 -3.291 -7.058 1.00 0.00 N ATOM 62 CA THR A 4 3.332 -2.588 -7.664 1.00 0.00 C ATOM 63 C THR A 4 4.641 -3.015 -6.981 1.00 0.00 C ATOM 64 O THR A 4 4.829 -2.736 -5.796 1.00 0.00 O ATOM 65 CB THR A 4 3.147 -1.078 -7.491 1.00 0.00 C ATOM 66 OG1 THR A 4 2.127 -0.836 -6.532 1.00 0.00 O ATOM 67 CG2 THR A 4 2.753 -0.449 -8.827 1.00 0.00 C ATOM 0 H THR A 4 2.395 -3.664 -6.128 1.00 0.00 H new ATOM 0 HA THR A 4 3.376 -2.835 -8.725 1.00 0.00 H new ATOM 0 HB THR A 4 4.083 -0.635 -7.149 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.292 -1.381 -5.734 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.622 0.626 -8.699 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.537 -0.634 -9.562 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.818 -0.889 -9.175 1.00 0.00 H new ATOM 75 N PRO A 5 5.549 -3.680 -7.669 1.00 0.00 N ATOM 76 CA PRO A 5 6.831 -4.123 -7.052 1.00 0.00 C ATOM 77 C PRO A 5 7.846 -2.986 -6.955 1.00 0.00 C ATOM 78 O PRO A 5 9.030 -3.219 -6.710 1.00 0.00 O ATOM 79 CB PRO A 5 7.326 -5.219 -7.993 1.00 0.00 C ATOM 80 CG PRO A 5 6.756 -4.879 -9.332 1.00 0.00 C ATOM 81 CD PRO A 5 5.470 -4.083 -9.088 1.00 0.00 C ATOM 0 HA PRO A 5 6.695 -4.467 -6.027 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.415 -5.247 -8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.992 -6.202 -7.662 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.466 -4.293 -9.915 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.546 -5.784 -9.902 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.410 -3.215 -9.745 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.585 -4.690 -9.280 1.00 0.00 H new ATOM 89 N VAL A 6 7.370 -1.759 -7.148 1.00 0.00 N ATOM 90 CA VAL A 6 8.236 -0.586 -7.081 1.00 0.00 C ATOM 91 C VAL A 6 7.824 0.317 -5.923 1.00 0.00 C ATOM 92 O VAL A 6 8.604 1.156 -5.469 1.00 0.00 O ATOM 93 CB VAL A 6 8.156 0.197 -8.393 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.690 0.404 -8.775 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.833 1.557 -8.214 1.00 0.00 C ATOM 0 H VAL A 6 6.392 -1.552 -7.351 1.00 0.00 H new ATOM 0 HA VAL A 6 9.260 -0.922 -6.920 1.00 0.00 H new ATOM 0 HB VAL A 6 8.661 -0.361 -9.182 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.633 0.962 -9.710 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.206 -0.565 -8.900 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.184 0.963 -7.988 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.777 2.117 -9.148 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.327 2.114 -7.426 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.878 1.410 -7.941 1.00 0.00 H new ATOM 105 N CYS A 7 6.595 0.139 -5.448 1.00 0.00 N ATOM 106 CA CYS A 7 6.090 0.944 -4.342 1.00 0.00 C ATOM 107 C CYS A 7 7.164 1.122 -3.274 1.00 0.00 C ATOM 108 O CYS A 7 7.100 2.053 -2.472 1.00 0.00 O ATOM 109 CB CYS A 7 4.862 0.272 -3.726 1.00 0.00 C ATOM 110 SG CYS A 7 3.482 1.442 -3.702 1.00 0.00 S ATOM 0 H CYS A 7 5.935 -0.550 -5.809 1.00 0.00 H new ATOM 0 HA CYS A 7 5.812 1.925 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.592 -0.614 -4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.087 -0.062 -2.713 1.00 0.00 H new HETATM 115 N NH2 A 8 8.157 0.276 -3.216 1.00 0.00 N TER 118 NH2 A 8