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+ -173:sc= -0.156 (180deg=-0.251) USER MOD Single : A 4 THR OG1 : rot 48:sc= 0.285 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.266 -0.995 -0.861 1.00 0.00 N ATOM 2 CA CYS A 1 1.614 -0.753 -1.451 1.00 0.00 C ATOM 3 C CYS A 1 1.931 -1.855 -2.456 1.00 0.00 C ATOM 4 O CYS A 1 2.897 -1.758 -3.213 1.00 0.00 O ATOM 5 CB CYS A 1 2.661 -0.745 -0.337 1.00 0.00 C ATOM 6 SG CYS A 1 3.885 0.547 -0.669 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.003 -0.185 -0.266 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.431 -1.111 -1.624 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.291 -1.858 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 1 1.626 0.211 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.182 -0.568 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.150 -1.717 -0.276 1.00 0.00 H new ATOM 13 N ARG A 2 1.113 -2.903 -2.455 1.00 0.00 N ATOM 14 CA ARG A 2 1.317 -4.018 -3.367 1.00 0.00 C ATOM 15 C ARG A 2 0.786 -3.685 -4.755 1.00 0.00 C ATOM 16 O ARG A 2 0.674 -2.517 -5.127 1.00 0.00 O ATOM 17 CB ARG A 2 0.610 -5.258 -2.833 1.00 0.00 C ATOM 18 CG ARG A 2 1.350 -6.509 -3.305 1.00 0.00 C ATOM 19 CD ARG A 2 2.412 -6.908 -2.279 1.00 0.00 C ATOM 20 NE ARG A 2 1.842 -7.809 -1.284 1.00 0.00 N ATOM 21 CZ ARG A 2 2.444 -8.015 -0.118 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.914 -8.826 0.757 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.568 -7.409 0.152 1.00 0.00 N ATOM 0 H ARG A 2 0.308 -3.001 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 2 2.387 -4.211 -3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.578 -5.231 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.422 -5.280 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.644 -7.327 -3.447 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.818 -6.321 -4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.249 -7.393 -2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.807 -6.018 -1.789 1.00 0.00 H new ATOM 0 HE ARG A 2 0.965 -8.290 -1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.037 -9.302 0.546 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.377 -8.984 1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.984 -6.777 -0.532 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.030 -7.567 1.047 1.00 0.00 H new HETATM 37 N DTR A 3 0.469 -4.724 -5.518 1.00 0.00 N HETATM 38 CA DTR A 3 -0.037 -4.541 -6.868 1.00 0.00 C HETATM 39 CB DTR A 3 -0.297 -5.902 -7.517 1.00 0.00 C HETATM 40 CG DTR A 3 0.462 -6.957 -6.775 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.073 -7.809 -5.872 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.927 -8.638 -5.394 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.148 -8.350 -5.970 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.433 -8.878 -5.832 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.480 -8.344 -6.584 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.235 -7.286 -7.468 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.943 -6.757 -7.605 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.877 -7.282 -6.856 1.00 0.00 C HETATM 49 C DTR A 3 0.972 -3.756 -7.700 1.00 0.00 C HETATM 50 O DTR A 3 0.712 -3.410 -8.851 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.055 -6.870 -8.054 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.617 -9.701 -5.142 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.487 -8.750 -6.484 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.765 -5.934 -8.297 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.780 -9.372 -4.701 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.120 -7.838 -5.570 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.363 -6.127 -7.502 1.00 0.00 H new HETATM 0 HB2 DTR A 3 0.011 -5.884 -8.563 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.972 -3.983 -6.823 1.00 0.00 H new HETATM 0 H DTR A 3 0.599 -5.664 -5.145 1.00 0.00 H new ATOM 61 N THR A 4 2.127 -3.483 -7.096 1.00 0.00 N ATOM 62 CA THR A 4 3.188 -2.739 -7.765 1.00 0.00 C ATOM 63 C THR A 4 4.528 -2.990 -7.054 1.00 0.00 C ATOM 64 O THR A 4 4.686 -2.593 -5.899 1.00 0.00 O ATOM 65 CB THR A 4 2.870 -1.242 -7.720 1.00 0.00 C ATOM 66 OG1 THR A 4 1.823 -1.010 -6.789 1.00 0.00 O ATOM 67 CG2 THR A 4 2.438 -0.763 -9.106 1.00 0.00 C ATOM 0 H THR A 4 2.350 -3.767 -6.142 1.00 0.00 H new ATOM 0 HA THR A 4 3.257 -3.071 -8.801 1.00 0.00 H new ATOM 0 HB THR A 4 3.760 -0.693 -7.413 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.019 -1.481 -5.952 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.213 0.303 -9.069 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.243 -0.939 -9.819 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.549 -1.311 -9.420 1.00 0.00 H new ATOM 75 N PRO A 5 5.490 -3.634 -7.684 1.00 0.00 N ATOM 76 CA PRO A 5 6.803 -3.910 -7.036 1.00 0.00 C ATOM 77 C PRO A 5 7.716 -2.686 -7.041 1.00 0.00 C ATOM 78 O PRO A 5 8.921 -2.797 -6.813 1.00 0.00 O ATOM 79 CB PRO A 5 7.393 -5.037 -7.880 1.00 0.00 C ATOM 80 CG PRO A 5 6.801 -4.868 -9.241 1.00 0.00 C ATOM 81 CD PRO A 5 5.451 -4.166 -9.061 1.00 0.00 C ATOM 0 HA PRO A 5 6.694 -4.174 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.481 -4.973 -7.914 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.144 -6.012 -7.462 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.460 -4.278 -9.877 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.671 -5.835 -9.727 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.319 -3.368 -9.791 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.622 -4.861 -9.195 1.00 0.00 H new ATOM 89 N VAL A 6 7.133 -1.521 -7.303 1.00 0.00 N ATOM 90 CA VAL A 6 7.902 -0.283 -7.334 1.00 0.00 C ATOM 91 C VAL A 6 7.890 0.390 -5.966 1.00 0.00 C ATOM 92 O VAL A 6 8.745 1.223 -5.665 1.00 0.00 O ATOM 93 CB VAL A 6 7.317 0.669 -8.378 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.144 1.439 -7.768 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.396 1.658 -8.827 1.00 0.00 C ATOM 0 H VAL A 6 6.138 -1.408 -7.496 1.00 0.00 H new ATOM 0 HA VAL A 6 8.932 -0.524 -7.599 1.00 0.00 H new ATOM 0 HB VAL A 6 6.968 0.095 -9.236 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.728 2.117 -8.513 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.375 0.736 -7.447 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.493 2.013 -6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.980 2.337 -9.571 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.745 2.231 -7.968 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.232 1.111 -9.262 1.00 0.00 H new ATOM 105 N CYS A 7 6.915 0.022 -5.140 1.00 0.00 N ATOM 106 CA CYS A 7 6.802 0.598 -3.804 1.00 0.00 C ATOM 107 C CYS A 7 7.727 -0.124 -2.830 1.00 0.00 C ATOM 108 O CYS A 7 8.164 -1.243 -3.095 1.00 0.00 O ATOM 109 CB CYS A 7 5.357 0.492 -3.312 1.00 0.00 C ATOM 110 SG CYS A 7 5.321 -0.394 -1.734 1.00 0.00 S ATOM 0 H CYS A 7 6.198 -0.666 -5.369 1.00 0.00 H new ATOM 0 HA CYS A 7 7.093 1.647 -3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.928 1.487 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.748 -0.031 -4.049 1.00 0.00 H new HETATM 115 N NH2 A 8 8.055 0.456 -1.707 1.00 0.00 N TER 118 NH2 A 8