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= 0.964 (180deg=0.444) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.204 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.098 -0.847 -0.376 1.00 0.00 N ATOM 2 CA CYS A 1 1.837 -1.061 -1.140 1.00 0.00 C ATOM 3 C CYS A 1 2.084 -2.077 -2.250 1.00 0.00 C ATOM 4 O CYS A 1 3.067 -1.981 -2.985 1.00 0.00 O ATOM 5 CB CYS A 1 1.377 0.269 -1.742 1.00 0.00 C ATOM 6 SG CYS A 1 2.784 1.402 -1.850 1.00 0.00 S ATOM 0 H1 CYS A 1 2.886 -0.349 0.512 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.534 -1.766 -0.162 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.756 -0.276 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 1 1.062 -1.440 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.952 0.104 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.591 0.706 -1.127 1.00 0.00 H new ATOM 13 N ARG A 2 1.187 -3.051 -2.364 1.00 0.00 N ATOM 14 CA ARG A 2 1.317 -4.081 -3.385 1.00 0.00 C ATOM 15 C ARG A 2 0.834 -3.570 -4.735 1.00 0.00 C ATOM 16 O ARG A 2 0.831 -2.366 -4.992 1.00 0.00 O ATOM 17 CB ARG A 2 0.507 -5.307 -2.985 1.00 0.00 C ATOM 18 CG ARG A 2 1.153 -6.559 -3.579 1.00 0.00 C ATOM 19 CD ARG A 2 2.173 -7.138 -2.597 1.00 0.00 C ATOM 20 NE ARG A 2 1.529 -8.092 -1.702 1.00 0.00 N ATOM 21 CZ ARG A 2 2.122 -8.491 -0.581 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.524 -9.345 0.205 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.300 -8.028 -0.266 1.00 0.00 N ATOM 0 H ARG A 2 0.367 -3.148 -1.765 1.00 0.00 H new ATOM 0 HA ARG A 2 2.370 -4.348 -3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.462 -5.388 -1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.519 -5.210 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.388 -7.302 -3.801 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.642 -6.313 -4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.977 -7.629 -3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.627 -6.334 -2.017 1.00 0.00 H new ATOM 0 HE ARG A 2 0.608 -8.460 -1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.602 -9.706 -0.041 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.979 -9.651 1.065 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.766 -7.360 -0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.755 -8.334 0.594 1.00 0.00 H new HETATM 37 N DTR A 3 0.437 -4.497 -5.597 1.00 0.00 N HETATM 38 CA DTR A 3 -0.035 -4.140 -6.923 1.00 0.00 C HETATM 39 CB DTR A 3 -0.421 -5.403 -7.698 1.00 0.00 C HETATM 40 CG DTR A 3 0.233 -6.591 -7.070 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.380 -7.475 -6.251 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.536 -8.437 -5.865 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.779 -8.209 -6.418 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.009 -8.867 -6.344 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.103 -8.360 -7.047 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.960 -7.202 -7.820 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.723 -6.544 -7.893 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.612 -7.038 -7.193 1.00 0.00 C HETATM 49 C DTR A 3 1.052 -3.383 -7.680 1.00 0.00 C HETATM 50 O DTR A 3 0.838 -2.920 -8.800 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.816 -6.809 -8.369 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.114 -9.770 -5.742 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.067 -8.865 -6.994 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.624 -5.643 -8.498 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.319 -9.219 -5.247 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.425 -7.436 -5.945 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.504 -5.527 -7.696 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.112 -5.312 -8.739 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.911 -3.499 -6.824 1.00 0.00 H new HETATM 0 H DTR A 3 0.470 -5.476 -5.314 1.00 0.00 H new ATOM 61 N THR A 4 2.219 -3.267 -7.050 1.00 0.00 N ATOM 62 CA THR A 4 3.349 -2.567 -7.651 1.00 0.00 C ATOM 63 C THR A 4 4.657 -3.014 -6.979 1.00 0.00 C ATOM 64 O THR A 4 4.852 -2.751 -5.792 1.00 0.00 O ATOM 65 CB THR A 4 3.179 -1.058 -7.458 1.00 0.00 C ATOM 66 OG1 THR A 4 2.170 -0.818 -6.487 1.00 0.00 O ATOM 67 CG2 THR A 4 2.778 -0.409 -8.782 1.00 0.00 C ATOM 0 H THR A 4 2.406 -3.649 -6.123 1.00 0.00 H new ATOM 0 HA THR A 4 3.387 -2.802 -8.715 1.00 0.00 H new ATOM 0 HB THR A 4 4.122 -0.629 -7.120 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.346 -1.363 -5.691 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.658 0.665 -8.639 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.553 -0.592 -9.526 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.836 -0.836 -9.126 1.00 0.00 H new ATOM 75 N PRO A 5 5.555 -3.681 -7.679 1.00 0.00 N ATOM 76 CA PRO A 5 6.837 -4.141 -7.072 1.00 0.00 C ATOM 77 C PRO A 5 7.863 -3.017 -6.970 1.00 0.00 C ATOM 78 O PRO A 5 9.052 -3.267 -6.767 1.00 0.00 O ATOM 79 CB PRO A 5 7.315 -5.232 -8.027 1.00 0.00 C ATOM 80 CG PRO A 5 6.743 -4.874 -9.360 1.00 0.00 C ATOM 81 CD PRO A 5 5.467 -4.066 -9.101 1.00 0.00 C ATOM 0 HA PRO A 5 6.703 -4.492 -6.049 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.404 -5.271 -8.065 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.972 -6.215 -7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.457 -4.290 -9.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.520 -5.771 -9.937 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.414 -3.190 -9.747 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.574 -4.660 -9.297 1.00 0.00 H new ATOM 89 N VAL A 6 7.393 -1.780 -7.111 1.00 0.00 N ATOM 90 CA VAL A 6 8.272 -0.617 -7.034 1.00 0.00 C ATOM 91 C VAL A 6 7.784 0.351 -5.962 1.00 0.00 C ATOM 92 O VAL A 6 8.480 1.303 -5.606 1.00 0.00 O ATOM 93 CB VAL A 6 8.313 0.096 -8.386 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.910 0.589 -8.747 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.266 1.291 -8.304 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 -0.958 -6.772 1.00 0.00 H new ATOM 0 HB VAL A 6 8.663 -0.598 -9.151 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.940 1.097 -9.711 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.230 -0.261 -8.806 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.560 1.282 -7.982 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.296 1.800 -9.268 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.916 1.984 -7.539 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.266 0.942 -8.047 1.00 0.00 H new ATOM 105 N CYS A 7 6.582 0.104 -5.451 1.00 0.00 N ATOM 106 CA CYS A 7 6.011 0.961 -4.419 1.00 0.00 C ATOM 107 C CYS A 7 7.070 1.342 -3.390 1.00 0.00 C ATOM 108 O CYS A 7 7.501 0.504 -2.597 1.00 0.00 O ATOM 109 CB CYS A 7 4.856 0.239 -3.722 1.00 0.00 C ATOM 110 SG CYS A 7 3.374 1.278 -3.777 1.00 0.00 S ATOM 0 H CYS A 7 5.989 -0.677 -5.732 1.00 0.00 H new ATOM 0 HA CYS A 7 5.639 1.870 -4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.662 -0.716 -4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.121 0.020 -2.688 1.00 0.00 H new HETATM 115 N NH2 A 8 7.519 2.567 -3.356 1.00 0.00 N TER 118 NH2 A 8