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+ -166:sc= 0.957 (180deg=0.436) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.215 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.111 -0.853 -0.382 1.00 0.00 N ATOM 2 CA CYS A 1 1.849 -1.064 -1.144 1.00 0.00 C ATOM 3 C CYS A 1 2.090 -2.082 -2.253 1.00 0.00 C ATOM 4 O CYS A 1 3.072 -1.990 -2.989 1.00 0.00 O ATOM 5 CB CYS A 1 1.391 0.266 -1.747 1.00 0.00 C ATOM 6 SG CYS A 1 2.796 1.406 -1.829 1.00 0.00 S ATOM 0 H1 CYS A 1 2.901 -0.353 0.506 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.545 -1.773 -0.167 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.770 -0.285 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 1 1.075 -1.440 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.982 0.104 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.594 0.697 -1.141 1.00 0.00 H new ATOM 13 N ARG A 2 1.189 -3.052 -2.366 1.00 0.00 N ATOM 14 CA ARG A 2 1.313 -4.083 -3.386 1.00 0.00 C ATOM 15 C ARG A 2 0.833 -3.570 -4.737 1.00 0.00 C ATOM 16 O ARG A 2 0.830 -2.366 -4.993 1.00 0.00 O ATOM 17 CB ARG A 2 0.499 -5.306 -2.984 1.00 0.00 C ATOM 18 CG ARG A 2 1.140 -6.561 -3.578 1.00 0.00 C ATOM 19 CD ARG A 2 2.156 -7.147 -2.596 1.00 0.00 C ATOM 20 NE ARG A 2 1.505 -8.097 -1.701 1.00 0.00 N ATOM 21 CZ ARG A 2 2.051 -8.429 -0.536 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.449 -9.282 0.247 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.189 -7.903 -0.176 1.00 0.00 N ATOM 0 H ARG A 2 0.369 -3.145 -1.766 1.00 0.00 H new ATOM 0 HA ARG A 2 2.365 -4.356 -3.473 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.455 -5.386 -1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.527 -5.206 -3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.371 -7.300 -3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.632 -6.317 -4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.957 -7.643 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.615 -6.346 -2.016 1.00 0.00 H new ATOM 0 HE ARG A 2 0.615 -8.514 -1.974 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.560 -9.694 -0.035 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.868 -9.537 1.141 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.660 -7.237 -0.789 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.608 -8.158 0.718 1.00 0.00 H new HETATM 37 N DTR A 3 0.435 -4.496 -5.599 1.00 0.00 N HETATM 38 CA DTR A 3 -0.038 -4.138 -6.925 1.00 0.00 C HETATM 39 CB DTR A 3 -0.424 -5.399 -7.701 1.00 0.00 C HETATM 40 CG DTR A 3 0.228 -6.588 -7.072 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.388 -7.472 -6.255 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.527 -8.435 -5.867 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.773 -8.208 -6.418 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.001 -8.865 -6.340 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.097 -8.359 -7.040 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.956 -7.201 -7.812 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.720 -6.541 -7.889 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.608 -7.035 -7.192 1.00 0.00 C HETATM 49 C DTR A 3 1.051 -3.381 -7.680 1.00 0.00 C HETATM 50 O DTR A 3 0.839 -2.917 -8.801 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.813 -6.808 -8.358 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.104 -9.767 -5.737 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.061 -8.865 -6.985 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.624 -5.639 -8.494 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.308 -9.217 -5.250 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.434 -7.433 -5.952 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.507 -5.522 -7.701 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.113 -5.308 -8.742 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.915 -3.498 -6.826 1.00 0.00 H new HETATM 0 H DTR A 3 0.469 -5.476 -5.317 1.00 0.00 H new ATOM 61 N THR A 4 2.217 -3.266 -7.051 1.00 0.00 N ATOM 62 CA THR A 4 3.349 -2.566 -7.650 1.00 0.00 C ATOM 63 C THR A 4 4.657 -3.013 -6.976 1.00 0.00 C ATOM 64 O THR A 4 4.850 -2.750 -5.789 1.00 0.00 O ATOM 65 CB THR A 4 3.180 -1.057 -7.458 1.00 0.00 C ATOM 66 OG1 THR A 4 2.167 -0.816 -6.489 1.00 0.00 O ATOM 67 CG2 THR A 4 2.781 -0.409 -8.784 1.00 0.00 C ATOM 0 H THR A 4 2.403 -3.650 -6.124 1.00 0.00 H new ATOM 0 HA THR A 4 3.388 -2.801 -8.714 1.00 0.00 H new ATOM 0 HB THR A 4 4.122 -0.628 -7.118 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.340 -1.360 -5.693 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.662 0.665 -8.643 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.557 -0.593 -9.527 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.839 -0.836 -9.129 1.00 0.00 H new ATOM 75 N PRO A 5 5.555 -3.680 -7.674 1.00 0.00 N ATOM 76 CA PRO A 5 6.835 -4.142 -7.067 1.00 0.00 C ATOM 77 C PRO A 5 7.863 -3.017 -6.963 1.00 0.00 C ATOM 78 O PRO A 5 9.050 -3.268 -6.758 1.00 0.00 O ATOM 79 CB PRO A 5 7.315 -5.233 -8.020 1.00 0.00 C ATOM 80 CG PRO A 5 6.745 -4.875 -9.353 1.00 0.00 C ATOM 81 CD PRO A 5 5.468 -4.067 -9.096 1.00 0.00 C ATOM 0 HA PRO A 5 6.699 -4.494 -6.044 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.404 -5.272 -8.056 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.971 -6.216 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.460 -4.291 -9.933 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.523 -5.772 -9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.415 -3.191 -9.743 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.576 -4.662 -9.292 1.00 0.00 H new ATOM 89 N VAL A 6 7.393 -1.780 -7.108 1.00 0.00 N ATOM 90 CA VAL A 6 8.273 -0.617 -7.030 1.00 0.00 C ATOM 91 C VAL A 6 7.783 0.352 -5.960 1.00 0.00 C ATOM 92 O VAL A 6 8.481 1.302 -5.603 1.00 0.00 O ATOM 93 CB VAL A 6 8.317 0.094 -8.383 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.913 0.575 -8.754 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.259 1.297 -8.295 1.00 0.00 C ATOM 0 H VAL A 6 6.412 -1.558 -7.279 1.00 0.00 H new ATOM 0 HA VAL A 6 9.274 -0.957 -6.766 1.00 0.00 H new ATOM 0 HB VAL A 6 8.677 -0.598 -9.145 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.945 1.082 -9.719 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.240 -0.280 -8.816 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.552 1.267 -7.993 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.291 1.805 -9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.897 1.987 -7.533 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.260 0.957 -8.030 1.00 0.00 H new ATOM 105 N CYS A 7 6.580 0.107 -5.453 1.00 0.00 N ATOM 106 CA CYS A 7 6.006 0.966 -4.423 1.00 0.00 C ATOM 107 C CYS A 7 7.059 1.329 -3.381 1.00 0.00 C ATOM 108 O CYS A 7 7.404 0.511 -2.529 1.00 0.00 O ATOM 109 CB CYS A 7 4.837 0.254 -3.742 1.00 0.00 C ATOM 110 SG CYS A 7 3.382 1.331 -3.761 1.00 0.00 S ATOM 0 H CYS A 7 5.987 -0.673 -5.735 1.00 0.00 H new ATOM 0 HA CYS A 7 5.649 1.880 -4.896 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.617 -0.681 -4.257 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.101 -0.001 -2.716 1.00 0.00 H new HETATM 115 N NH2 A 8 7.593 2.520 -3.399 1.00 0.00 N TER 118 NH2 A 8