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+ -154:sc= 0.149! (180deg=-0.466!) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.503 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.422 -0.437 -0.910 1.00 0.00 N ATOM 2 CA CYS A 1 2.100 -1.046 -1.226 1.00 0.00 C ATOM 3 C CYS A 1 2.278 -2.120 -2.293 1.00 0.00 C ATOM 4 O CYS A 1 3.311 -2.181 -2.960 1.00 0.00 O ATOM 5 CB CYS A 1 1.148 0.039 -1.733 1.00 0.00 C ATOM 6 SG CYS A 1 1.710 0.630 -3.350 1.00 0.00 S ATOM 0 H1 CYS A 1 3.407 -0.058 0.059 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.165 -1.161 -0.988 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.618 0.334 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 1 1.681 -1.499 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.136 -0.358 -1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.112 0.866 -1.024 1.00 0.00 H new ATOM 13 N ARG A 2 1.265 -2.965 -2.449 1.00 0.00 N ATOM 14 CA ARG A 2 1.320 -4.034 -3.434 1.00 0.00 C ATOM 15 C ARG A 2 0.838 -3.546 -4.793 1.00 0.00 C ATOM 16 O ARG A 2 0.862 -2.350 -5.082 1.00 0.00 O ATOM 17 CB ARG A 2 0.456 -5.203 -2.976 1.00 0.00 C ATOM 18 CG ARG A 2 1.033 -6.510 -3.522 1.00 0.00 C ATOM 19 CD ARG A 2 2.023 -7.106 -2.519 1.00 0.00 C ATOM 20 NE ARG A 2 1.328 -7.983 -1.583 1.00 0.00 N ATOM 21 CZ ARG A 2 1.893 -8.352 -0.438 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.251 -9.138 0.383 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.088 -7.927 -0.134 1.00 0.00 N ATOM 0 H ARG A 2 0.401 -2.930 -1.908 1.00 0.00 H new ATOM 0 HA ARG A 2 2.356 -4.358 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.419 -5.237 -1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.568 -5.071 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.228 -7.219 -3.716 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.533 -6.327 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.795 -7.665 -3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.525 -6.307 -1.974 1.00 0.00 H new ATOM 0 HE ARG A 2 0.392 -8.319 -1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.316 -9.469 0.146 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.685 -9.421 1.262 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.589 -7.312 -0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.522 -8.210 0.745 1.00 0.00 H new HETATM 37 N DTR A 3 0.411 -4.486 -5.627 1.00 0.00 N HETATM 38 CA DTR A 3 -0.065 -4.160 -6.961 1.00 0.00 C HETATM 39 CB DTR A 3 -0.439 -5.444 -7.704 1.00 0.00 C HETATM 40 CG DTR A 3 0.199 -6.611 -7.023 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.433 -7.468 -6.191 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.474 -8.415 -5.749 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.731 -8.204 -6.280 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.959 -8.856 -6.153 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.069 -8.373 -6.844 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.945 -7.242 -7.659 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.711 -6.587 -7.786 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.582 -7.059 -7.097 1.00 0.00 C HETATM 49 C DTR A 3 1.020 -3.415 -7.732 1.00 0.00 C HETATM 50 O DTR A 3 0.800 -2.960 -8.853 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.814 -6.867 -8.199 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.049 -9.737 -5.518 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.032 -8.875 -6.750 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.628 -5.707 -8.423 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.243 -9.175 -5.110 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.486 -7.421 -5.913 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.522 -5.566 -7.721 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.108 -5.388 -8.741 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.945 -3.523 -6.880 1.00 0.00 H new HETATM 0 H DTR A 3 0.452 -5.459 -5.324 1.00 0.00 H new ATOM 61 N THR A 4 2.192 -3.303 -7.112 1.00 0.00 N ATOM 62 CA THR A 4 3.325 -2.619 -7.722 1.00 0.00 C ATOM 63 C THR A 4 4.620 -3.030 -7.003 1.00 0.00 C ATOM 64 O THR A 4 4.786 -2.714 -5.824 1.00 0.00 O ATOM 65 CB THR A 4 3.142 -1.105 -7.596 1.00 0.00 C ATOM 66 OG1 THR A 4 2.097 -0.831 -6.672 1.00 0.00 O ATOM 67 CG2 THR A 4 2.790 -0.508 -8.958 1.00 0.00 C ATOM 0 H THR A 4 2.381 -3.680 -6.183 1.00 0.00 H new ATOM 0 HA THR A 4 3.384 -2.894 -8.775 1.00 0.00 H new ATOM 0 HB THR A 4 4.071 -0.659 -7.241 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.248 -1.339 -5.848 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.661 0.570 -8.860 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.594 -0.715 -9.665 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.864 -0.953 -9.322 1.00 0.00 H new ATOM 75 N PRO A 5 5.534 -3.723 -7.652 1.00 0.00 N ATOM 76 CA PRO A 5 6.801 -4.153 -6.994 1.00 0.00 C ATOM 77 C PRO A 5 7.817 -3.019 -6.904 1.00 0.00 C ATOM 78 O PRO A 5 9.013 -3.257 -6.737 1.00 0.00 O ATOM 79 CB PRO A 5 7.311 -5.276 -7.892 1.00 0.00 C ATOM 80 CG PRO A 5 6.765 -4.980 -9.251 1.00 0.00 C ATOM 81 CD PRO A 5 5.480 -4.170 -9.057 1.00 0.00 C ATOM 0 HA PRO A 5 6.641 -4.467 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.401 -5.304 -7.904 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.971 -6.248 -7.536 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.488 -4.418 -9.842 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.560 -5.903 -9.792 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.438 -3.323 -9.742 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -4.778 -9.247 1.00 0.00 H new ATOM 89 N VAL A 6 7.327 -1.787 -7.012 1.00 0.00 N ATOM 90 CA VAL A 6 8.193 -0.613 -6.941 1.00 0.00 C ATOM 91 C VAL A 6 7.710 0.342 -5.854 1.00 0.00 C ATOM 92 O VAL A 6 8.434 1.252 -5.448 1.00 0.00 O ATOM 93 CB VAL A 6 8.202 0.110 -8.289 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.968 1.008 -8.395 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.466 0.966 -8.397 1.00 0.00 C ATOM 0 H VAL A 6 6.339 -1.576 -7.149 1.00 0.00 H new ATOM 0 HA VAL A 6 9.203 -0.943 -6.698 1.00 0.00 H new ATOM 0 HB VAL A 6 8.187 -0.623 -9.096 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.974 1.523 -9.356 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.067 0.399 -8.316 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.982 1.742 -7.589 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.475 1.482 -9.357 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.479 1.699 -7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.346 0.327 -8.321 1.00 0.00 H new ATOM 105 N CYS A 7 6.483 0.131 -5.387 1.00 0.00 N ATOM 106 CA CYS A 7 5.915 0.982 -4.347 1.00 0.00 C ATOM 107 C CYS A 7 6.137 0.365 -2.970 1.00 0.00 C ATOM 108 O CYS A 7 6.194 -0.857 -2.834 1.00 0.00 O ATOM 109 CB CYS A 7 4.416 1.170 -4.589 1.00 0.00 C ATOM 110 SG CYS A 7 3.565 1.352 -3.001 1.00 0.00 S ATOM 0 H CYS A 7 5.867 -0.616 -5.709 1.00 0.00 H new ATOM 0 HA CYS A 7 6.413 1.951 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.245 2.050 -5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.015 0.315 -5.133 1.00 0.00 H new HETATM 115 N NH2 A 8 6.266 1.145 -1.931 1.00 0.00 N TER 118 NH2 A 8