USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (0 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 3 SER OG : rot 50:sc= 0.0816 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.638 22.879 12.492 1.00 0.00 N ATOM 15 CA CYS A 2 14.652 21.521 12.041 1.00 0.00 C ATOM 16 C CYS A 2 14.655 20.584 13.199 1.00 0.00 C ATOM 17 O CYS A 2 14.748 20.969 14.362 1.00 0.00 O ATOM 18 CB CYS A 2 15.827 21.226 11.094 1.00 0.00 C ATOM 19 SG CYS A 2 17.386 22.023 11.578 1.00 0.00 S ATOM 0 HA CYS A 2 13.739 21.366 11.466 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.981 20.148 11.048 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.561 21.553 10.089 1.00 0.00 H new ATOM 24 N SER A 3 14.496 19.279 12.917 1.00 0.00 N ATOM 25 CA SER A 3 14.277 18.255 13.892 1.00 0.00 C ATOM 26 C SER A 3 15.506 17.820 14.613 1.00 0.00 C ATOM 27 O SER A 3 16.331 17.073 14.091 1.00 0.00 O ATOM 28 CB SER A 3 13.606 17.047 13.216 1.00 0.00 C ATOM 29 OG SER A 3 14.229 16.703 11.987 1.00 0.00 O ATOM 0 H SER A 3 14.521 18.920 11.963 1.00 0.00 H new ATOM 0 HA SER A 3 13.629 18.688 14.654 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.640 16.191 13.890 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.554 17.271 13.038 1.00 0.00 H new ATOM 0 HG SER A 3 15.198 16.637 12.119 1.00 0.00 H new ATOM 35 N CYS A 4 15.661 18.266 15.872 1.00 0.00 N ATOM 36 CA CYS A 4 16.773 17.961 16.716 1.00 0.00 C ATOM 37 C CYS A 4 16.587 16.695 17.480 1.00 0.00 C ATOM 38 O CYS A 4 17.557 16.023 17.826 1.00 0.00 O ATOM 39 CB CYS A 4 17.064 19.143 17.656 1.00 0.00 C ATOM 40 SG CYS A 4 18.816 19.249 18.121 1.00 0.00 S ATOM 0 H CYS A 4 14.975 18.870 16.324 1.00 0.00 H new ATOM 0 HA CYS A 4 17.637 17.801 16.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.764 20.071 17.170 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.458 19.044 18.557 1.00 0.00 H new ATOM 45 N LYS A 5 15.333 16.276 17.727 1.00 0.00 N ATOM 46 CA LYS A 5 14.997 14.975 18.216 1.00 0.00 C ATOM 47 C LYS A 5 15.411 13.890 17.283 1.00 0.00 C ATOM 48 O LYS A 5 15.825 12.810 17.704 1.00 0.00 O ATOM 49 CB LYS A 5 13.487 14.830 18.471 1.00 0.00 C ATOM 50 CG LYS A 5 12.984 15.190 19.870 1.00 0.00 C ATOM 51 CD LYS A 5 13.084 16.672 20.234 1.00 0.00 C ATOM 52 CE LYS A 5 12.643 16.957 21.671 1.00 0.00 C ATOM 53 NZ LYS A 5 12.554 18.419 21.884 1.00 0.00 N ATOM 0 H LYS A 5 14.517 16.870 17.579 1.00 0.00 H new ATOM 0 HA LYS A 5 15.544 14.873 19.153 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.960 15.454 17.750 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.206 13.797 18.265 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.942 14.880 19.956 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.549 14.613 20.602 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.113 17.006 20.101 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.469 17.253 19.547 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.676 16.492 21.864 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.353 16.520 22.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.254 18.610 22.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.485 18.851 21.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.860 18.824 21.224 1.00 0.00 H new ATOM 67 N ARG A 6 15.323 14.139 15.964 1.00 0.00 N ATOM 68 CA ARG A 6 15.949 13.341 14.956 1.00 0.00 C ATOM 69 C ARG A 6 17.407 13.621 14.831 1.00 0.00 C ATOM 70 O ARG A 6 18.224 13.021 15.530 1.00 0.00 O ATOM 71 CB ARG A 6 15.188 13.568 13.640 1.00 0.00 C ATOM 72 CG ARG A 6 13.867 12.799 13.574 1.00 0.00 C ATOM 73 CD ARG A 6 12.828 13.590 12.776 1.00 0.00 C ATOM 74 NE ARG A 6 11.883 12.563 12.253 1.00 0.00 N ATOM 75 CZ ARG A 6 10.944 12.800 11.292 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.415 14.036 11.052 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.569 11.755 10.498 1.00 0.00 N ATOM 0 H ARG A 6 14.796 14.926 15.585 1.00 0.00 H new ATOM 0 HA ARG A 6 15.895 12.288 15.233 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.989 14.633 13.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.820 13.267 12.805 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.028 11.826 13.109 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.496 12.613 14.582 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.314 14.315 13.407 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.294 14.148 11.964 1.00 0.00 H new ATOM 0 HE ARG A 6 11.942 11.621 12.639 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.720 14.837 11.604 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.715 14.158 10.320 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.988 10.835 10.634 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.870 11.894 9.769 1.00 0.00 H new ATOM 91 N ASN A 7 17.821 14.519 13.919 1.00 0.00 N ATOM 92 CA ASN A 7 19.201 14.836 13.721 1.00 0.00 C ATOM 93 C ASN A 7 19.707 15.833 14.706 1.00 0.00 C ATOM 94 O ASN A 7 19.432 17.026 14.595 1.00 0.00 O ATOM 95 CB ASN A 7 19.574 15.255 12.289 1.00 0.00 C ATOM 96 CG ASN A 7 19.030 14.214 11.321 1.00 0.00 C ATOM 97 OD1 ASN A 7 19.386 13.039 11.392 1.00 0.00 O ATOM 98 ND2 ASN A 7 18.130 14.634 10.389 1.00 0.00 N ATOM 0 H ASN A 7 17.186 15.034 13.309 1.00 0.00 H new ATOM 0 HA ASN A 7 19.707 13.886 13.895 1.00 0.00 H new ATOM 0 HB2 ASN A 7 19.158 16.237 12.062 1.00 0.00 H new ATOM 0 HB3 ASN A 7 20.656 15.336 12.188 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.733 13.968 9.727 1.00 0.00 H new ATOM 0 HD22 ASN A 7 17.853 15.615 10.353 1.00 0.00 H new ATOM 105 N PHE A 8 20.485 15.412 15.719 1.00 0.00 N ATOM 106 CA PHE A 8 20.899 16.185 16.848 1.00 0.00 C ATOM 107 C PHE A 8 21.777 17.357 16.570 1.00 0.00 C ATOM 108 O PHE A 8 21.918 18.273 17.380 1.00 0.00 O ATOM 109 CB PHE A 8 21.523 15.299 17.940 1.00 0.00 C ATOM 110 CG PHE A 8 22.606 14.370 17.513 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.845 14.811 17.113 1.00 0.00 C ATOM 112 CD2 PHE A 8 22.387 13.014 17.577 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.826 13.922 16.738 1.00 0.00 C ATOM 114 CE2 PHE A 8 23.358 12.116 17.201 1.00 0.00 C ATOM 115 CZ PHE A 8 24.584 12.568 16.773 1.00 0.00 C ATOM 0 H PHE A 8 20.851 14.460 15.750 1.00 0.00 H new ATOM 0 HA PHE A 8 19.965 16.623 17.201 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.921 15.949 18.719 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.727 14.708 18.394 1.00 0.00 H new ATOM 0 HD1 PHE A 8 24.052 15.871 17.093 1.00 0.00 H new ATOM 0 HD2 PHE A 8 21.434 12.647 17.929 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.789 14.288 16.415 1.00 0.00 H new ATOM 0 HE2 PHE A 8 23.158 11.056 17.242 1.00 0.00 H new ATOM 0 HZ PHE A 8 25.348 11.868 16.468 1.00 0.00 H new ATOM 125 N LEU A 9 22.375 17.400 15.367 1.00 0.00 N ATOM 126 CA LEU A 9 23.151 18.499 14.883 1.00 0.00 C ATOM 127 C LEU A 9 22.297 19.639 14.449 1.00 0.00 C ATOM 128 O LEU A 9 22.782 20.757 14.274 1.00 0.00 O ATOM 129 CB LEU A 9 24.136 18.175 13.748 1.00 0.00 C ATOM 130 CG LEU A 9 24.978 16.889 13.818 1.00 0.00 C ATOM 131 CD1 LEU A 9 25.644 16.611 12.460 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.107 16.872 14.862 1.00 0.00 C ATOM 0 H LEU A 9 22.315 16.631 14.699 1.00 0.00 H new ATOM 0 HA LEU A 9 23.750 18.768 15.753 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.565 18.141 12.820 1.00 0.00 H new ATOM 0 HB3 LEU A 9 24.827 19.014 13.666 1.00 0.00 H new ATOM 0 HG LEU A 9 24.250 16.133 14.111 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.236 15.698 12.525 1.00 0.00 H new ATOM 0 HD12 LEU A 9 24.876 16.491 11.696 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.293 17.446 12.195 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.629 15.916 14.818 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.809 17.679 14.652 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.684 17.008 15.857 1.00 0.00 H new ATOM 144 N CYS A 10 20.980 19.433 14.269 1.00 0.00 N ATOM 145 CA CYS A 10 20.099 20.395 13.681 1.00 0.00 C ATOM 146 C CYS A 10 19.406 21.261 14.675 1.00 0.00 C ATOM 147 O CYS A 10 18.326 21.798 14.430 1.00 0.00 O ATOM 148 CB CYS A 10 19.093 19.735 12.723 1.00 0.00 C ATOM 149 SG CYS A 10 18.817 20.643 11.174 1.00 0.00 S ATOM 0 H CYS A 10 20.512 18.568 14.542 1.00 0.00 H new ATOM 0 HA CYS A 10 20.741 21.058 13.101 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.444 18.731 12.483 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.139 19.624 13.239 1.00 0.00 H new ATOM 154 N CYS A 11 20.006 21.494 15.856 1.00 0.00 N ATOM 155 CA CYS A 11 19.522 22.435 16.817 1.00 0.00 C ATOM 156 C CYS A 11 20.114 23.796 16.476 1.00 0.00 C ATOM 157 O CYS A 11 19.378 24.817 16.431 1.00 0.00 O ATOM 158 CB CYS A 11 19.962 22.148 18.264 1.00 0.00 C ATOM 159 SG CYS A 11 18.937 20.969 19.191 1.00 0.00 S ATOM 160 OXT CYS A 11 21.352 23.875 16.253 1.00 0.00 O ATOM 0 H CYS A 11 20.855 21.012 16.151 1.00 0.00 H new ATOM 0 HA CYS A 11 18.434 22.382 16.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.985 21.772 18.244 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.980 23.091 18.811 1.00 0.00 H new