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+ 156:sc= 0.948 (180deg=0.433) USER MOD Single : A 4 THR OG1 : rot 140:sc= -1.8! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.826 -0.656 -0.425 1.00 0.00 N ATOM 2 CA CYS A 1 1.671 -0.825 -1.352 1.00 0.00 C ATOM 3 C CYS A 1 1.983 -1.931 -2.353 1.00 0.00 C ATOM 4 O CYS A 1 3.015 -1.902 -3.024 1.00 0.00 O ATOM 5 CB CYS A 1 1.416 0.490 -2.090 1.00 0.00 C ATOM 6 SG CYS A 1 2.865 1.563 -1.933 1.00 0.00 S ATOM 0 H1 CYS A 1 2.816 0.306 -0.029 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.756 -1.349 0.347 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.714 -0.806 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 1 0.780 -1.096 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.208 0.294 -3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.537 0.986 -1.678 1.00 0.00 H new ATOM 13 N ARG A 2 1.084 -2.905 -2.449 1.00 0.00 N ATOM 14 CA ARG A 2 1.272 -4.016 -3.369 1.00 0.00 C ATOM 15 C ARG A 2 0.742 -3.668 -4.754 1.00 0.00 C ATOM 16 O ARG A 2 0.594 -2.496 -5.098 1.00 0.00 O ATOM 17 CB ARG A 2 0.550 -5.249 -2.839 1.00 0.00 C ATOM 18 CG ARG A 2 1.275 -6.510 -3.311 1.00 0.00 C ATOM 19 CD ARG A 2 2.313 -6.938 -2.273 1.00 0.00 C ATOM 20 NE ARG A 2 1.707 -7.823 -1.286 1.00 0.00 N ATOM 21 CZ ARG A 2 2.248 -7.983 -0.083 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.688 -8.782 0.784 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.340 -7.342 0.232 1.00 0.00 N ATOM 0 H ARG A 2 0.223 -2.946 -1.903 1.00 0.00 H new ATOM 0 HA ARG A 2 2.339 -4.222 -3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.516 -5.223 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.482 -5.258 -3.190 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.556 -7.314 -3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.762 -6.322 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.142 -7.446 -2.766 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.726 -6.059 -1.778 1.00 0.00 H new ATOM 0 HE ARG A 2 0.853 -8.328 -1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.835 -9.284 0.538 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.104 -8.905 1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.778 -6.718 -0.445 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.755 -7.465 1.156 1.00 0.00 H new HETATM 37 N DTR A 3 0.463 -4.696 -5.544 1.00 0.00 N HETATM 38 CA DTR A 3 -0.041 -4.501 -6.894 1.00 0.00 C HETATM 39 CB DTR A 3 -0.344 -5.856 -7.534 1.00 0.00 C HETATM 40 CG DTR A 3 0.395 -6.925 -6.794 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.159 -7.779 -5.903 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.826 -8.623 -5.421 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.056 -8.345 -5.980 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.334 -8.889 -5.830 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.395 -8.362 -6.565 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.176 -7.296 -7.443 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.891 -6.749 -7.592 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.809 -7.265 -6.860 1.00 0.00 C HETATM 49 C DTR A 3 0.990 -3.756 -7.737 1.00 0.00 C HETATM 50 O DTR A 3 0.765 -3.479 -8.915 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.008 -6.887 -8.016 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.500 -9.719 -5.144 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.395 -8.781 -6.455 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.732 -5.919 -8.280 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.662 -9.361 -4.736 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.209 -7.799 -5.612 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.416 -6.053 -7.507 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.047 -5.851 -8.583 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.956 -3.910 -6.847 1.00 0.00 H new HETATM 0 H DTR A 3 0.564 -5.639 -5.169 1.00 0.00 H new ATOM 61 N THR A 4 2.127 -3.448 -7.121 1.00 0.00 N ATOM 62 CA THR A 4 3.205 -2.747 -7.809 1.00 0.00 C ATOM 63 C THR A 4 4.535 -2.999 -7.080 1.00 0.00 C ATOM 64 O THR A 4 4.688 -2.590 -5.929 1.00 0.00 O ATOM 65 CB THR A 4 2.918 -1.243 -7.839 1.00 0.00 C ATOM 66 OG1 THR A 4 4.129 -0.539 -8.078 1.00 0.00 O ATOM 67 CG2 THR A 4 2.323 -0.801 -6.502 1.00 0.00 C ATOM 0 H THR A 4 2.326 -3.673 -6.146 1.00 0.00 H new ATOM 0 HA THR A 4 3.273 -3.119 -8.831 1.00 0.00 H new ATOM 0 HB THR A 4 2.205 -1.027 -8.635 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.959 0.205 -8.692 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.121 0.270 -6.530 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.394 -1.341 -6.321 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.030 -1.016 -5.700 1.00 0.00 H new ATOM 75 N PRO A 5 5.495 -3.666 -7.691 1.00 0.00 N ATOM 76 CA PRO A 5 6.798 -3.951 -7.026 1.00 0.00 C ATOM 77 C PRO A 5 7.734 -2.744 -7.030 1.00 0.00 C ATOM 78 O PRO A 5 8.939 -2.882 -6.818 1.00 0.00 O ATOM 79 CB PRO A 5 7.381 -5.095 -7.851 1.00 0.00 C ATOM 80 CG PRO A 5 6.808 -4.929 -9.220 1.00 0.00 C ATOM 81 CD PRO A 5 5.463 -4.213 -9.062 1.00 0.00 C ATOM 0 HA PRO A 5 6.670 -4.198 -5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.470 -5.049 -7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.111 -6.062 -7.427 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.481 -4.349 -9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.674 -5.898 -9.702 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.345 -3.422 -9.802 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.629 -4.902 -9.195 1.00 0.00 H new ATOM 89 N VAL A 6 7.174 -1.563 -7.270 1.00 0.00 N ATOM 90 CA VAL A 6 7.974 -0.343 -7.297 1.00 0.00 C ATOM 91 C VAL A 6 7.937 0.353 -5.939 1.00 0.00 C ATOM 92 O VAL A 6 8.864 1.078 -5.578 1.00 0.00 O ATOM 93 CB VAL A 6 7.452 0.604 -8.381 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.357 1.508 -7.804 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.604 1.470 -8.896 1.00 0.00 C ATOM 0 H VAL A 6 6.179 -1.424 -7.447 1.00 0.00 H new ATOM 0 HA VAL A 6 9.006 -0.612 -7.523 1.00 0.00 H new ATOM 0 HB VAL A 6 7.037 0.016 -9.200 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.991 2.178 -8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.534 0.894 -7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.766 2.095 -6.982 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.235 2.145 -9.668 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.018 2.052 -8.073 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.381 0.830 -9.315 1.00 0.00 H new ATOM 105 N CYS A 7 6.859 0.128 -5.194 1.00 0.00 N ATOM 106 CA CYS A 7 6.709 0.737 -3.878 1.00 0.00 C ATOM 107 C CYS A 7 6.980 -0.285 -2.779 1.00 0.00 C ATOM 108 O CYS A 7 6.798 -1.485 -2.983 1.00 0.00 O ATOM 109 CB CYS A 7 5.293 1.296 -3.720 1.00 0.00 C ATOM 110 SG CYS A 7 4.420 0.373 -2.430 1.00 0.00 S ATOM 0 H CYS A 7 6.081 -0.468 -5.477 1.00 0.00 H new ATOM 0 HA CYS A 7 7.432 1.548 -3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.335 2.354 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.753 1.221 -4.664 1.00 0.00 H new HETATM 115 N NH2 A 8 7.409 0.122 -1.616 1.00 0.00 N TER 118 NH2 A 8