USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 hydrogens (9 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 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0.027 K(o=0.027,f=-0.54) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.230 5.645 -2.872 1.00 0.00 N ATOM 2 CA VAL A 1 9.788 6.288 -1.602 1.00 0.00 C ATOM 3 C VAL A 1 8.831 7.505 -1.818 1.00 0.00 C ATOM 4 O VAL A 1 7.670 7.455 -1.403 1.00 0.00 O ATOM 5 CB VAL A 1 10.967 6.536 -0.586 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.389 5.252 0.154 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.261 7.171 -1.143 1.00 0.00 C ATOM 0 H1 VAL A 1 10.861 4.847 -2.656 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.399 5.298 -3.393 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.739 6.340 -3.455 1.00 0.00 H new ATOM 0 HA VAL A 1 9.159 5.554 -1.099 1.00 0.00 H new ATOM 0 HB VAL A 1 10.508 7.269 0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.204 5.479 0.841 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.541 4.860 0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.721 4.508 -0.570 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.987 7.285 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.677 6.528 -1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.033 8.149 -1.567 1.00 0.00 H new ATOM 18 N CYS A 2 9.320 8.628 -2.370 1.00 0.00 N ATOM 19 CA CYS A 2 8.734 9.973 -2.100 1.00 0.00 C ATOM 20 C CYS A 2 8.831 11.038 -3.249 1.00 0.00 C ATOM 21 O CYS A 2 9.280 10.769 -4.365 1.00 0.00 O ATOM 22 CB CYS A 2 9.488 10.421 -0.820 1.00 0.00 C ATOM 23 SG CYS A 2 11.282 10.312 -0.969 1.00 0.00 S ATOM 0 H CYS A 2 10.117 8.642 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 2 7.651 9.898 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.212 11.449 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.163 9.805 0.018 1.00 0.00 H new ATOM 28 N CYS A 3 8.475 12.295 -2.945 1.00 0.00 N ATOM 29 CA CYS A 3 9.345 13.456 -3.281 1.00 0.00 C ATOM 30 C CYS A 3 9.888 14.155 -1.975 1.00 0.00 C ATOM 31 O CYS A 3 9.172 14.269 -0.975 1.00 0.00 O ATOM 32 CB CYS A 3 8.529 14.404 -4.172 1.00 0.00 C ATOM 33 SG CYS A 3 7.220 15.207 -3.225 1.00 0.00 S ATOM 0 H CYS A 3 7.605 12.543 -2.474 1.00 0.00 H new ATOM 0 HA CYS A 3 10.232 13.133 -3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.186 15.159 -4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.094 13.846 -5.001 1.00 0.00 H new ATOM 38 N GLY A 4 11.152 14.608 -1.950 1.00 0.00 N ATOM 39 CA GLY A 4 11.749 15.304 -0.759 1.00 0.00 C ATOM 40 C GLY A 4 12.076 14.503 0.538 1.00 0.00 C ATOM 41 O GLY A 4 11.934 15.022 1.644 1.00 0.00 O ATOM 0 H GLY A 4 11.796 14.512 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.675 15.774 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.067 16.107 -0.479 1.00 0.00 H new ATOM 45 N TYR A 5 12.523 13.256 0.395 1.00 0.00 N ATOM 46 CA TYR A 5 12.838 12.303 1.509 1.00 0.00 C ATOM 47 C TYR A 5 13.936 11.284 0.984 1.00 0.00 C ATOM 48 O TYR A 5 13.939 10.996 -0.219 1.00 0.00 O ATOM 49 CB TYR A 5 11.475 11.700 2.009 1.00 0.00 C ATOM 50 CG TYR A 5 11.423 10.368 2.789 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.639 9.145 2.140 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.143 10.365 4.158 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.568 7.947 2.846 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.076 9.164 4.863 1.00 0.00 C ATOM 55 CZ TYR A 5 11.275 7.956 4.205 1.00 0.00 C ATOM 56 OH TYR A 5 11.242 6.784 4.909 1.00 0.00 O ATOM 0 H TYR A 5 12.689 12.847 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 5 13.288 12.758 2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.006 12.455 2.639 1.00 0.00 H new ATOM 0 HB3 TYR A 5 10.840 11.579 1.131 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.862 9.132 1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 5 10.977 11.299 4.674 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.741 7.010 2.337 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.869 9.172 5.923 1.00 0.00 H new ATOM 0 HH TYR A 5 11.023 6.971 5.846 1.00 0.00 H new ATOM 66 N PRO A 6 14.897 10.733 1.792 1.00 0.00 N ATOM 67 CA PRO A 6 15.890 9.698 1.365 1.00 0.00 C ATOM 68 C PRO A 6 16.330 9.484 -0.127 1.00 0.00 C ATOM 69 O PRO A 6 17.178 10.243 -0.602 1.00 0.00 O ATOM 70 CB PRO A 6 15.400 8.514 2.211 1.00 0.00 C ATOM 71 CG PRO A 6 14.911 9.148 3.517 1.00 0.00 C ATOM 72 CD PRO A 6 14.787 10.654 3.263 1.00 0.00 C ATOM 0 HA PRO A 6 16.920 10.014 1.532 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.598 7.973 1.709 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.202 7.799 2.394 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.951 8.727 3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.612 8.950 4.328 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.837 11.051 3.622 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.576 11.217 3.761 1.00 0.00 H new ATOM 80 N LEU A 7 15.766 8.517 -0.871 1.00 0.00 N ATOM 81 CA LEU A 7 16.036 8.360 -2.337 1.00 0.00 C ATOM 82 C LEU A 7 14.838 8.842 -3.226 1.00 0.00 C ATOM 83 O LEU A 7 14.059 8.043 -3.759 1.00 0.00 O ATOM 84 CB LEU A 7 16.447 6.892 -2.644 1.00 0.00 C ATOM 85 CG LEU A 7 17.813 6.393 -2.113 1.00 0.00 C ATOM 86 CD1 LEU A 7 17.986 4.919 -2.508 1.00 0.00 C ATOM 87 CD2 LEU A 7 19.009 7.191 -2.660 1.00 0.00 C ATOM 0 H LEU A 7 15.118 7.825 -0.494 1.00 0.00 H new ATOM 0 HA LEU A 7 16.869 9.012 -2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.673 6.238 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.442 6.763 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 7 17.804 6.527 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.945 4.554 -2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.181 4.328 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.955 4.827 -3.594 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.934 6.789 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.032 7.113 -3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.909 8.238 -2.374 1.00 0.00 H new ATOM 99 N CYS A 8 14.713 10.166 -3.408 1.00 0.00 N ATOM 100 CA CYS A 8 13.744 10.780 -4.358 1.00 0.00 C ATOM 101 C CYS A 8 14.072 12.280 -4.677 1.00 0.00 C ATOM 102 O CYS A 8 14.695 13.000 -3.890 1.00 0.00 O ATOM 103 CB CYS A 8 12.297 10.617 -3.860 1.00 0.00 C ATOM 104 SG CYS A 8 12.026 11.540 -2.349 1.00 0.00 S ATOM 0 H CYS A 8 15.277 10.850 -2.905 1.00 0.00 H new ATOM 0 HA CYS A 8 13.844 10.237 -5.298 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.604 10.960 -4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 12.085 9.562 -3.688 1.00 0.00 H new ATOM 109 N HIS A 9 13.580 12.765 -5.824 1.00 0.00 N ATOM 110 CA HIS A 9 13.630 14.206 -6.204 1.00 0.00 C ATOM 111 C HIS A 9 12.852 15.223 -5.287 1.00 0.00 C ATOM 112 O HIS A 9 11.845 14.840 -4.689 1.00 0.00 O ATOM 113 CB HIS A 9 13.129 14.343 -7.674 1.00 0.00 C ATOM 114 CG HIS A 9 11.664 13.985 -7.984 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.120 12.715 -7.833 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.665 14.911 -8.316 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.796 13.013 -8.035 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.436 14.281 -8.391 1.00 0.00 N ATOM 0 H HIS A 9 13.132 12.177 -6.526 1.00 0.00 H new ATOM 0 HA HIS A 9 14.674 14.492 -6.074 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.292 15.375 -7.986 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.764 13.717 -8.301 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.831 15.964 -8.488 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.043 12.249 -7.913 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.521 14.657 -8.641 1.00 0.00 H new HETATM 126 N HYP A 10 13.208 16.536 -5.239 1.00 0.00 N HETATM 127 CA HYP A 10 12.305 17.618 -4.751 1.00 0.00 C HETATM 128 C HYP A 10 10.805 17.630 -5.211 1.00 0.00 C HETATM 129 O HYP A 10 10.495 17.290 -6.356 1.00 0.00 O HETATM 130 CB HYP A 10 13.039 18.851 -5.311 1.00 0.00 C HETATM 131 CG HYP A 10 14.517 18.514 -5.415 1.00 0.00 C HETATM 132 CD HYP A 10 14.525 17.024 -5.698 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.195 18.819 -4.200 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.336 16.527 -5.167 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.670 16.826 -6.760 1.00 0.00 H new HETATM 0 HG HYP A 10 15.032 19.087 -6.186 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.144 18.592 -4.289 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.640 19.120 -6.289 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.890 19.711 -4.659 1.00 0.00 H new HETATM 0 HA HYP A 10 12.167 17.528 -3.674 1.00 0.00 H new ATOM 141 N CYS A 11 9.877 18.068 -4.348 1.00 0.00 N ATOM 142 CA CYS A 11 8.425 18.119 -4.682 1.00 0.00 C ATOM 143 C CYS A 11 7.978 19.156 -5.771 1.00 0.00 C ATOM 144 O CYS A 11 7.222 18.833 -6.687 1.00 0.00 O ATOM 145 CB CYS A 11 7.687 18.282 -3.337 1.00 0.00 C ATOM 146 SG CYS A 11 7.926 16.832 -2.291 1.00 0.00 S ATOM 0 H CYS A 11 10.096 18.396 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 11 8.158 17.192 -5.190 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.053 19.171 -2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.623 18.433 -3.518 1.00 0.00 H new HETATM 151 N NH2 A 12 8.380 20.409 -5.737 1.00 0.00 N TER 154 NH2 A 12