USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 1 SER N :NH3+ -108:sc= 0.075 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0218 X(o=-0.022,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.998 25.283 12.743 1.00 0.00 N ATOM 2 CA SER A 1 15.067 24.271 12.584 1.00 0.00 C ATOM 3 C SER A 1 14.544 22.883 12.449 1.00 0.00 C ATOM 4 O SER A 1 13.390 22.615 12.779 1.00 0.00 O ATOM 5 CB SER A 1 16.028 24.293 13.785 1.00 0.00 C ATOM 6 OG SER A 1 16.701 25.541 13.868 1.00 0.00 O ATOM 0 H1 SER A 1 13.918 25.843 11.871 1.00 0.00 H new ATOM 0 H2 SER A 1 13.094 24.806 12.932 1.00 0.00 H new ATOM 0 H3 SER A 1 14.231 25.912 13.538 1.00 0.00 H new ATOM 0 HA SER A 1 15.585 24.541 11.664 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.472 24.112 14.705 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.756 23.487 13.689 1.00 0.00 H new ATOM 0 HG SER A 1 17.306 25.536 14.639 1.00 0.00 H new ATOM 14 N CYS A 2 15.371 21.934 11.974 1.00 0.00 N ATOM 15 CA CYS A 2 15.051 20.542 11.926 1.00 0.00 C ATOM 16 C CYS A 2 14.953 19.973 13.299 1.00 0.00 C ATOM 17 O CYS A 2 15.511 20.522 14.249 1.00 0.00 O ATOM 18 CB CYS A 2 16.032 19.710 11.081 1.00 0.00 C ATOM 19 SG CYS A 2 17.360 20.661 10.289 1.00 0.00 S ATOM 0 H CYS A 2 16.300 22.146 11.609 1.00 0.00 H new ATOM 0 HA CYS A 2 14.082 20.479 11.431 1.00 0.00 H new ATOM 0 HB2 CYS A 2 16.481 18.948 11.718 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.469 19.187 10.308 1.00 0.00 H new ATOM 24 N SER A 3 14.199 18.875 13.491 1.00 0.00 N ATOM 25 CA SER A 3 13.843 18.368 14.780 1.00 0.00 C ATOM 26 C SER A 3 14.971 17.831 15.590 1.00 0.00 C ATOM 27 O SER A 3 15.777 17.064 15.064 1.00 0.00 O ATOM 28 CB SER A 3 12.846 17.203 14.663 1.00 0.00 C ATOM 29 OG SER A 3 11.716 17.621 13.912 1.00 0.00 O ATOM 0 H SER A 3 13.824 18.321 12.721 1.00 0.00 H new ATOM 0 HA SER A 3 13.431 19.246 15.278 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.322 16.350 14.179 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.536 16.875 15.655 1.00 0.00 H new ATOM 0 HG SER A 3 11.081 16.878 13.836 1.00 0.00 H new ATOM 35 N CYS A 4 15.083 18.175 16.885 1.00 0.00 N ATOM 36 CA CYS A 4 16.139 17.733 17.742 1.00 0.00 C ATOM 37 C CYS A 4 16.064 16.288 18.103 1.00 0.00 C ATOM 38 O CYS A 4 17.059 15.669 18.475 1.00 0.00 O ATOM 39 CB CYS A 4 16.133 18.566 19.035 1.00 0.00 C ATOM 40 SG CYS A 4 17.054 20.123 18.879 1.00 0.00 S ATOM 0 H CYS A 4 14.412 18.784 17.353 1.00 0.00 H new ATOM 0 HA CYS A 4 17.062 17.871 17.179 1.00 0.00 H new ATOM 0 HB2 CYS A 4 15.103 18.786 19.314 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.563 17.975 19.844 1.00 0.00 H new ATOM 45 N LYS A 5 14.877 15.666 18.000 1.00 0.00 N ATOM 46 CA LYS A 5 14.698 14.271 18.261 1.00 0.00 C ATOM 47 C LYS A 5 15.236 13.466 17.128 1.00 0.00 C ATOM 48 O LYS A 5 15.883 12.437 17.316 1.00 0.00 O ATOM 49 CB LYS A 5 13.217 13.982 18.557 1.00 0.00 C ATOM 50 CG LYS A 5 12.757 14.340 19.972 1.00 0.00 C ATOM 51 CD LYS A 5 13.052 15.773 20.421 1.00 0.00 C ATOM 52 CE LYS A 5 12.452 16.195 21.763 1.00 0.00 C ATOM 53 NZ LYS A 5 12.914 17.561 22.099 1.00 0.00 N ATOM 0 H LYS A 5 14.018 16.145 17.728 1.00 0.00 H new ATOM 0 HA LYS A 5 15.261 13.979 19.147 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.605 14.533 17.842 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.029 12.922 18.388 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.682 14.172 20.039 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.231 13.654 20.673 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.133 15.900 20.474 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.688 16.455 19.653 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.364 16.169 21.712 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.751 15.496 22.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.507 17.850 23.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.952 17.570 22.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.608 18.223 21.358 1.00 0.00 H new ATOM 67 N ARG A 6 15.091 13.952 15.883 1.00 0.00 N ATOM 68 CA ARG A 6 15.825 13.481 14.750 1.00 0.00 C ATOM 69 C ARG A 6 17.226 13.980 14.655 1.00 0.00 C ATOM 70 O ARG A 6 18.178 13.340 15.099 1.00 0.00 O ATOM 71 CB ARG A 6 15.023 13.863 13.494 1.00 0.00 C ATOM 72 CG ARG A 6 13.830 12.943 13.228 1.00 0.00 C ATOM 73 CD ARG A 6 12.730 13.691 12.473 1.00 0.00 C ATOM 74 NE ARG A 6 11.819 12.618 11.987 1.00 0.00 N ATOM 75 CZ ARG A 6 10.457 12.653 12.073 1.00 0.00 C ATOM 76 NH1 ARG A 6 9.769 13.801 12.343 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.744 11.519 11.809 1.00 0.00 N ATOM 0 H ARG A 6 14.438 14.702 15.657 1.00 0.00 H new ATOM 0 HA ARG A 6 15.937 12.402 14.854 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.665 14.887 13.599 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.686 13.844 12.629 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.153 12.078 12.648 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.438 12.565 14.172 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.207 14.392 13.124 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.139 14.270 11.645 1.00 0.00 H new ATOM 0 HE ARG A 6 12.244 11.796 11.558 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.273 14.675 12.489 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.751 13.784 12.399 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.229 10.660 11.551 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.726 11.531 11.870 1.00 0.00 H new ATOM 91 N ASN A 7 17.422 15.142 14.007 1.00 0.00 N ATOM 92 CA ASN A 7 18.677 15.581 13.481 1.00 0.00 C ATOM 93 C ASN A 7 19.367 16.508 14.422 1.00 0.00 C ATOM 94 O ASN A 7 19.000 17.672 14.578 1.00 0.00 O ATOM 95 CB ASN A 7 18.539 16.233 12.095 1.00 0.00 C ATOM 96 CG ASN A 7 17.634 15.350 11.246 1.00 0.00 C ATOM 97 OD1 ASN A 7 18.000 14.229 10.894 1.00 0.00 O ATOM 98 ND2 ASN A 7 16.413 15.848 10.914 1.00 0.00 N ATOM 0 H ASN A 7 16.668 15.808 13.842 1.00 0.00 H new ATOM 0 HA ASN A 7 19.288 14.686 13.362 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.118 17.234 12.185 1.00 0.00 H new ATOM 0 HB3 ASN A 7 19.517 16.339 11.625 1.00 0.00 H new ATOM 0 HD21 ASN A 7 15.768 15.288 10.356 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.142 16.782 11.223 1.00 0.00 H new ATOM 105 N PHE A 8 20.390 16.011 15.141 1.00 0.00 N ATOM 106 CA PHE A 8 21.007 16.673 16.248 1.00 0.00 C ATOM 107 C PHE A 8 21.830 17.870 15.915 1.00 0.00 C ATOM 108 O PHE A 8 22.017 18.753 16.751 1.00 0.00 O ATOM 109 CB PHE A 8 21.825 15.687 17.099 1.00 0.00 C ATOM 110 CG PHE A 8 22.824 14.835 16.395 1.00 0.00 C ATOM 111 CD1 PHE A 8 24.089 15.285 16.099 1.00 0.00 C ATOM 112 CD2 PHE A 8 22.513 13.522 16.128 1.00 0.00 C ATOM 113 CE1 PHE A 8 25.036 14.444 15.563 1.00 0.00 C ATOM 114 CE2 PHE A 8 23.451 12.671 15.595 1.00 0.00 C ATOM 115 CZ PHE A 8 24.713 13.133 15.304 1.00 0.00 C ATOM 0 H PHE A 8 20.807 15.102 14.940 1.00 0.00 H new ATOM 0 HA PHE A 8 20.165 17.061 16.821 1.00 0.00 H new ATOM 0 HB2 PHE A 8 22.350 16.259 17.864 1.00 0.00 H new ATOM 0 HB3 PHE A 8 21.126 15.029 17.616 1.00 0.00 H new ATOM 0 HD1 PHE A 8 24.343 16.317 16.291 1.00 0.00 H new ATOM 0 HD2 PHE A 8 21.519 13.155 16.340 1.00 0.00 H new ATOM 0 HE1 PHE A 8 26.028 14.812 15.347 1.00 0.00 H new ATOM 0 HE2 PHE A 8 23.197 11.639 15.405 1.00 0.00 H new ATOM 0 HZ PHE A 8 25.448 12.469 14.874 1.00 0.00 H new ATOM 125 N LEU A 9 22.354 17.969 14.681 1.00 0.00 N ATOM 126 CA LEU A 9 23.141 19.081 14.246 1.00 0.00 C ATOM 127 C LEU A 9 22.285 20.266 13.958 1.00 0.00 C ATOM 128 O LEU A 9 22.799 21.373 13.803 1.00 0.00 O ATOM 129 CB LEU A 9 24.075 18.839 13.048 1.00 0.00 C ATOM 130 CG LEU A 9 24.871 17.526 12.970 1.00 0.00 C ATOM 131 CD1 LEU A 9 25.417 17.282 11.553 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.078 17.436 13.919 1.00 0.00 C ATOM 0 H LEU A 9 22.227 17.255 13.964 1.00 0.00 H new ATOM 0 HA LEU A 9 23.800 19.259 15.096 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.472 18.912 12.143 1.00 0.00 H new ATOM 0 HB3 LEU A 9 24.792 19.659 13.020 1.00 0.00 H new ATOM 0 HG LEU A 9 24.139 16.776 13.269 1.00 0.00 H new ATOM 0 HD11 LEU A 9 25.974 16.345 11.534 1.00 0.00 H new ATOM 0 HD12 LEU A 9 24.587 17.225 10.848 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.077 18.103 11.271 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.573 16.474 13.788 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.780 18.238 13.692 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.738 17.532 14.950 1.00 0.00 H new ATOM 144 N CYS A 10 20.951 20.106 13.886 1.00 0.00 N ATOM 145 CA CYS A 10 20.048 21.195 13.675 1.00 0.00 C ATOM 146 C CYS A 10 19.683 21.921 14.923 1.00 0.00 C ATOM 147 O CYS A 10 19.018 22.953 14.839 1.00 0.00 O ATOM 148 CB CYS A 10 18.777 20.775 12.916 1.00 0.00 C ATOM 149 SG CYS A 10 19.063 20.118 11.248 1.00 0.00 S ATOM 0 H CYS A 10 20.490 19.201 13.976 1.00 0.00 H new ATOM 0 HA CYS A 10 20.607 21.890 13.049 1.00 0.00 H new ATOM 0 HB2 CYS A 10 18.254 20.020 13.503 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.114 21.637 12.842 1.00 0.00 H new ATOM 154 N CYS A 11 20.085 21.462 16.121 1.00 0.00 N ATOM 155 CA CYS A 11 19.579 21.951 17.367 1.00 0.00 C ATOM 156 C CYS A 11 20.120 23.329 17.723 1.00 0.00 C ATOM 157 O CYS A 11 21.357 23.549 17.811 1.00 0.00 O ATOM 158 CB CYS A 11 19.925 21.023 18.542 1.00 0.00 C ATOM 159 SG CYS A 11 18.958 19.486 18.583 1.00 0.00 S ATOM 160 OXT CYS A 11 19.282 24.239 17.962 1.00 0.00 O ATOM 0 H CYS A 11 20.784 20.727 16.227 1.00 0.00 H new ATOM 0 HA CYS A 11 18.500 21.998 17.220 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.985 20.772 18.493 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.769 21.563 19.476 1.00 0.00 H new TER 165 CYS A 11