USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 Single : A 1 GLY N :NH3+ -119:sc= 0.168 (180deg=0) USER MOD Single : A 4 SER OG : rot -34:sc= 0.325 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 90:sc= 1.05 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.318 8.094 -4.912 1.00 0.00 N ATOM 2 CA GLY A 1 -0.067 6.668 -4.730 1.00 0.00 C ATOM 3 C GLY A 1 -1.299 5.981 -4.213 1.00 0.00 C ATOM 4 O GLY A 1 -2.342 6.620 -4.067 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.187 8.345 -5.913 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.293 8.314 -4.625 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.347 8.641 -4.328 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.235 6.222 -5.677 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.758 6.524 -4.032 1.00 0.00 H new ATOM 10 N CYS A 2 -1.207 4.694 -3.951 1.00 0.00 N ATOM 11 CA CYS A 2 -2.293 3.951 -3.423 1.00 0.00 C ATOM 12 C CYS A 2 -2.408 4.209 -1.928 1.00 0.00 C ATOM 13 O CYS A 2 -3.379 4.794 -1.460 1.00 0.00 O ATOM 14 CB CYS A 2 -2.062 2.483 -3.726 1.00 0.00 C ATOM 15 SG CYS A 2 -0.420 1.841 -3.239 1.00 0.00 S ATOM 0 H CYS A 2 -0.362 4.145 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.234 4.257 -3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.829 1.898 -3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.195 2.323 -4.796 1.00 0.00 H new ATOM 20 N CYS A 3 -1.395 3.780 -1.210 1.00 0.00 N ATOM 21 CA CYS A 3 -1.201 3.995 0.219 1.00 0.00 C ATOM 22 C CYS A 3 -2.266 3.342 1.129 1.00 0.00 C ATOM 23 O CYS A 3 -1.942 2.466 1.926 1.00 0.00 O ATOM 24 CB CYS A 3 -1.053 5.480 0.496 1.00 0.00 C ATOM 25 SG CYS A 3 -0.571 5.895 2.193 1.00 0.00 S ATOM 0 H CYS A 3 -0.636 3.239 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.280 3.476 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.310 5.890 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.999 5.973 0.272 1.00 0.00 H new ATOM 30 N SER A 4 -3.517 3.721 0.986 1.00 0.00 N ATOM 31 CA SER A 4 -4.554 3.249 1.877 1.00 0.00 C ATOM 32 C SER A 4 -5.265 2.014 1.295 1.00 0.00 C ATOM 33 O SER A 4 -6.204 1.490 1.885 1.00 0.00 O ATOM 34 CB SER A 4 -5.550 4.397 2.177 1.00 0.00 C ATOM 35 OG SER A 4 -6.515 4.038 3.175 1.00 0.00 O ATOM 0 H SER A 4 -3.842 4.357 0.258 1.00 0.00 H new ATOM 0 HA SER A 4 -4.098 2.938 2.817 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.997 5.276 2.510 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.067 4.674 1.259 1.00 0.00 H new ATOM 0 HG SER A 4 -6.738 3.088 3.088 1.00 0.00 H new ATOM 41 N HIS A 5 -4.794 1.534 0.163 1.00 0.00 N ATOM 42 CA HIS A 5 -5.394 0.366 -0.454 1.00 0.00 C ATOM 43 C HIS A 5 -4.673 -0.866 0.099 1.00 0.00 C ATOM 44 O HIS A 5 -3.501 -1.041 -0.184 1.00 0.00 O ATOM 45 CB HIS A 5 -5.281 0.453 -1.992 1.00 0.00 C ATOM 46 CG HIS A 5 -6.091 -0.574 -2.747 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.456 -0.484 -2.936 1.00 0.00 N ATOM 48 CD2 HIS A 5 -5.703 -1.710 -3.379 1.00 0.00 C ATOM 49 CE1 HIS A 5 -7.854 -1.534 -3.655 1.00 0.00 C ATOM 50 NE2 HIS A 5 -6.823 -2.319 -3.955 1.00 0.00 N ATOM 0 H HIS A 5 -4.004 1.930 -0.347 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.457 0.303 -0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.595 1.447 -2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.233 0.345 -2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.691 -2.084 -3.429 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.875 -1.722 -3.953 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.845 -3.185 -4.493 1.00 0.00 H new ATOM 58 N PRO A 6 -5.387 -1.715 0.890 1.00 0.00 N ATOM 59 CA PRO A 6 -4.824 -2.858 1.664 1.00 0.00 C ATOM 60 C PRO A 6 -3.634 -3.596 1.025 1.00 0.00 C ATOM 61 O PRO A 6 -2.511 -3.530 1.544 1.00 0.00 O ATOM 62 CB PRO A 6 -6.019 -3.782 1.812 1.00 0.00 C ATOM 63 CG PRO A 6 -7.175 -2.851 1.937 1.00 0.00 C ATOM 64 CD PRO A 6 -6.853 -1.641 1.085 1.00 0.00 C ATOM 0 HA PRO A 6 -4.387 -2.500 2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.126 -4.439 0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.924 -4.422 2.689 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.095 -3.328 1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.329 -2.562 2.977 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.384 -1.671 0.133 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.143 -0.715 1.582 1.00 0.00 H new ATOM 72 N VAL A 7 -3.864 -4.249 -0.103 1.00 0.00 N ATOM 73 CA VAL A 7 -2.814 -5.022 -0.770 1.00 0.00 C ATOM 74 C VAL A 7 -1.646 -4.128 -1.206 1.00 0.00 C ATOM 75 O VAL A 7 -0.476 -4.472 -1.010 1.00 0.00 O ATOM 76 CB VAL A 7 -3.373 -5.825 -1.978 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.267 -6.554 -2.733 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.401 -6.825 -1.499 1.00 0.00 C ATOM 0 H VAL A 7 -4.766 -4.263 -0.580 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.434 -5.737 -0.040 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.836 -5.113 -2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.699 -7.103 -3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.544 -5.830 -3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.766 -7.251 -2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.789 -7.384 -2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.937 -7.514 -0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.219 -6.299 -1.008 1.00 0.00 H new ATOM 88 N CYS A 8 -1.962 -2.959 -1.712 1.00 0.00 N ATOM 89 CA CYS A 8 -0.948 -2.042 -2.196 1.00 0.00 C ATOM 90 C CYS A 8 -0.201 -1.392 -1.019 1.00 0.00 C ATOM 91 O CYS A 8 0.939 -0.993 -1.146 1.00 0.00 O ATOM 92 CB CYS A 8 -1.562 -0.976 -3.112 1.00 0.00 C ATOM 93 SG CYS A 8 -0.339 -0.002 -4.056 1.00 0.00 S ATOM 0 H CYS A 8 -2.918 -2.616 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.228 -2.611 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.240 -1.463 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.162 -0.296 -2.507 1.00 0.00 H new ATOM 98 N SER A 9 -0.837 -1.353 0.141 1.00 0.00 N ATOM 99 CA SER A 9 -0.244 -0.806 1.338 1.00 0.00 C ATOM 100 C SER A 9 0.841 -1.790 1.860 1.00 0.00 C ATOM 101 O SER A 9 1.689 -1.445 2.680 1.00 0.00 O ATOM 102 CB SER A 9 -1.340 -0.576 2.396 1.00 0.00 C ATOM 103 OG SER A 9 -0.942 0.366 3.380 1.00 0.00 O ATOM 0 H SER A 9 -1.786 -1.704 0.273 1.00 0.00 H new ATOM 0 HA SER A 9 0.228 0.153 1.123 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.249 -0.226 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.582 -1.523 2.878 1.00 0.00 H new ATOM 0 HG SER A 9 -1.196 1.267 3.091 1.00 0.00 H new ATOM 109 N ALA A 10 0.784 -3.027 1.381 1.00 0.00 N ATOM 110 CA ALA A 10 1.809 -4.009 1.681 1.00 0.00 C ATOM 111 C ALA A 10 2.837 -3.995 0.561 1.00 0.00 C ATOM 112 O ALA A 10 3.991 -4.396 0.744 1.00 0.00 O ATOM 113 CB ALA A 10 1.197 -5.389 1.845 1.00 0.00 C ATOM 0 H ALA A 10 0.034 -3.371 0.781 1.00 0.00 H new ATOM 0 HA ALA A 10 2.297 -3.758 2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.982 -6.111 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.475 -5.372 2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.694 -5.676 0.922 1.00 0.00 H new ATOM 119 N MET A 11 2.413 -3.511 -0.602 1.00 0.00 N ATOM 120 CA MET A 11 3.301 -3.350 -1.751 1.00 0.00 C ATOM 121 C MET A 11 4.219 -2.182 -1.507 1.00 0.00 C ATOM 122 O MET A 11 5.368 -2.154 -1.953 1.00 0.00 O ATOM 123 CB MET A 11 2.524 -3.158 -3.057 1.00 0.00 C ATOM 124 CG MET A 11 1.666 -4.341 -3.459 1.00 0.00 C ATOM 125 SD MET A 11 2.617 -5.856 -3.638 1.00 0.00 S ATOM 126 CE MET A 11 1.330 -6.975 -4.174 1.00 0.00 C ATOM 0 H MET A 11 1.451 -3.221 -0.776 1.00 0.00 H new ATOM 0 HA MET A 11 3.885 -4.264 -1.862 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.886 -2.280 -2.959 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.232 -2.950 -3.859 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.888 -4.491 -2.711 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.164 -4.118 -4.401 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.753 -7.967 -4.332 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.554 -7.029 -3.411 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.898 -6.612 -5.107 1.00 0.00 H new ATOM 136 N SER A 12 3.692 -1.227 -0.828 1.00 0.00 N ATOM 137 CA SER A 12 4.421 -0.105 -0.378 1.00 0.00 C ATOM 138 C SER A 12 4.122 0.128 1.093 1.00 0.00 C ATOM 139 O SER A 12 3.153 0.808 1.444 1.00 0.00 O ATOM 140 CB SER A 12 4.061 1.129 -1.169 1.00 0.00 C ATOM 141 OG SER A 12 4.926 2.213 -0.840 1.00 0.00 O ATOM 0 H SER A 12 2.707 -1.208 -0.563 1.00 0.00 H new ATOM 0 HA SER A 12 5.484 -0.302 -0.518 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.129 0.915 -2.236 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.027 1.408 -0.965 1.00 0.00 H new ATOM 0 HG SER A 12 4.676 3.002 -1.365 1.00 0.00 H new ATOM 147 N PRO A 13 4.940 -0.446 1.989 1.00 0.00 N ATOM 148 CA PRO A 13 4.790 -0.242 3.434 1.00 0.00 C ATOM 149 C PRO A 13 5.359 1.120 3.839 1.00 0.00 C ATOM 150 O PRO A 13 5.422 1.483 5.017 1.00 0.00 O ATOM 151 CB PRO A 13 5.611 -1.376 4.038 1.00 0.00 C ATOM 152 CG PRO A 13 6.631 -1.722 3.009 1.00 0.00 C ATOM 153 CD PRO A 13 6.061 -1.354 1.669 1.00 0.00 C ATOM 0 HA PRO A 13 3.752 -0.249 3.766 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.084 -1.065 4.970 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.982 -2.235 4.271 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.560 -1.182 3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.868 -2.785 3.046 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.805 -0.863 1.041 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.718 -2.235 1.127 1.00 0.00 H new ATOM 161 N ILE A 14 5.772 1.855 2.822 1.00 0.00 N ATOM 162 CA ILE A 14 6.316 3.180 2.938 1.00 0.00 C ATOM 163 C ILE A 14 5.204 4.140 3.277 1.00 0.00 C ATOM 164 O ILE A 14 5.399 5.150 3.950 1.00 0.00 O ATOM 165 CB ILE A 14 7.004 3.596 1.609 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.036 2.532 1.204 1.00 0.00 C ATOM 167 CG2 ILE A 14 7.668 4.972 1.730 1.00 0.00 C ATOM 168 CD1 ILE A 14 8.660 2.755 -0.152 1.00 0.00 C ATOM 0 H ILE A 14 5.732 1.524 1.858 1.00 0.00 H new ATOM 0 HA ILE A 14 7.065 3.199 3.730 1.00 0.00 H new ATOM 0 HB ILE A 14 6.240 3.668 0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.826 2.505 1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.555 1.554 1.213 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.140 5.233 0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 14 6.914 5.719 1.978 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.423 4.944 2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.376 1.959 -0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.882 2.751 -0.916 1.00 0.00 H new ATOM 0 HD13 ILE A 14 9.173 3.716 -0.163 1.00 0.00 H new ATOM 180 N CYS A 15 4.055 3.779 2.846 1.00 0.00 N ATOM 181 CA CYS A 15 2.870 4.554 3.066 1.00 0.00 C ATOM 182 C CYS A 15 1.807 3.667 3.715 1.00 0.00 C ATOM 183 O CYS A 15 1.297 3.971 4.794 1.00 0.00 O ATOM 184 CB CYS A 15 2.364 5.144 1.751 1.00 0.00 C ATOM 185 SG CYS A 15 1.301 6.623 1.958 1.00 0.00 S ATOM 0 H CYS A 15 3.897 2.921 2.318 1.00 0.00 H new ATOM 0 HA CYS A 15 3.096 5.385 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.220 5.408 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.804 4.379 1.213 1.00 0.00 H new HETATM 190 N NH2 A 16 1.465 2.572 3.057 1.00 0.00 N TER 193 NH2 A 16