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 Set 1.1: A 3 SER OG : rot 79:sc= 0.725 USER MOD Set 1.2: A 7 ASN : amide:sc= 0.609 K(o=1.3,f=-0.64) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.518 22.685 12.691 1.00 0.00 N ATOM 15 CA CYS A 2 14.447 21.303 12.333 1.00 0.00 C ATOM 16 C CYS A 2 14.173 20.394 13.482 1.00 0.00 C ATOM 17 O CYS A 2 14.201 20.781 14.649 1.00 0.00 O ATOM 18 CB CYS A 2 15.766 20.867 11.671 1.00 0.00 C ATOM 19 SG CYS A 2 17.207 21.720 12.373 1.00 0.00 S ATOM 0 HA CYS A 2 13.606 21.217 11.645 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.891 19.791 11.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.715 21.066 10.600 1.00 0.00 H new ATOM 24 N SER A 3 13.887 19.122 13.153 1.00 0.00 N ATOM 25 CA SER A 3 13.670 18.006 14.022 1.00 0.00 C ATOM 26 C SER A 3 14.853 17.689 14.870 1.00 0.00 C ATOM 27 O SER A 3 15.790 17.019 14.438 1.00 0.00 O ATOM 28 CB SER A 3 13.339 16.735 13.224 1.00 0.00 C ATOM 29 OG SER A 3 14.111 16.630 12.035 1.00 0.00 O ATOM 0 H SER A 3 13.799 18.849 12.174 1.00 0.00 H new ATOM 0 HA SER A 3 12.836 18.303 14.658 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.517 15.860 13.849 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.279 16.735 12.968 1.00 0.00 H new ATOM 0 HG SER A 3 15.012 16.313 12.257 1.00 0.00 H new ATOM 35 N CYS A 4 14.821 18.124 16.143 1.00 0.00 N ATOM 36 CA CYS A 4 15.905 17.998 17.067 1.00 0.00 C ATOM 37 C CYS A 4 15.983 16.621 17.632 1.00 0.00 C ATOM 38 O CYS A 4 17.060 16.137 17.974 1.00 0.00 O ATOM 39 CB CYS A 4 15.761 19.008 18.219 1.00 0.00 C ATOM 40 SG CYS A 4 17.354 19.756 18.670 1.00 0.00 S ATOM 0 H CYS A 4 14.004 18.583 16.545 1.00 0.00 H new ATOM 0 HA CYS A 4 16.822 18.204 16.515 1.00 0.00 H new ATOM 0 HB2 CYS A 4 15.061 19.792 17.929 1.00 0.00 H new ATOM 0 HB3 CYS A 4 15.336 18.508 19.089 1.00 0.00 H new ATOM 45 N LYS A 5 14.844 15.911 17.731 1.00 0.00 N ATOM 46 CA LYS A 5 14.762 14.547 18.151 1.00 0.00 C ATOM 47 C LYS A 5 15.423 13.606 17.205 1.00 0.00 C ATOM 48 O LYS A 5 16.001 12.598 17.606 1.00 0.00 O ATOM 49 CB LYS A 5 13.293 14.123 18.323 1.00 0.00 C ATOM 50 CG LYS A 5 12.761 14.184 19.755 1.00 0.00 C ATOM 51 CD LYS A 5 12.849 15.542 20.453 1.00 0.00 C ATOM 52 CE LYS A 5 12.322 15.459 21.887 1.00 0.00 C ATOM 53 NZ LYS A 5 12.422 16.769 22.569 1.00 0.00 N ATOM 0 H LYS A 5 13.933 16.311 17.506 1.00 0.00 H new ATOM 0 HA LYS A 5 15.290 14.493 19.103 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.672 14.761 17.694 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.180 13.104 17.954 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.717 13.871 19.746 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.307 13.455 20.354 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.884 15.884 20.462 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.275 16.280 19.893 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.283 15.129 21.877 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.888 14.712 22.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.058 16.684 23.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.417 17.070 22.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.862 17.474 22.050 1.00 0.00 H new ATOM 67 N ARG A 6 15.393 13.897 15.892 1.00 0.00 N ATOM 68 CA ARG A 6 16.150 13.182 14.912 1.00 0.00 C ATOM 69 C ARG A 6 17.542 13.702 14.796 1.00 0.00 C ATOM 70 O ARG A 6 18.493 13.126 15.322 1.00 0.00 O ATOM 71 CB ARG A 6 15.412 13.333 13.571 1.00 0.00 C ATOM 72 CG ARG A 6 14.168 12.450 13.443 1.00 0.00 C ATOM 73 CD ARG A 6 13.130 13.143 12.560 1.00 0.00 C ATOM 74 NE ARG A 6 12.206 12.057 12.125 1.00 0.00 N ATOM 75 CZ ARG A 6 11.109 11.627 12.813 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.620 12.263 13.918 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.505 10.482 12.379 1.00 0.00 N ATOM 0 H ARG A 6 14.827 14.650 15.501 1.00 0.00 H new ATOM 0 HA ARG A 6 16.233 12.135 15.204 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.120 14.375 13.444 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.100 13.094 12.760 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.438 11.485 13.014 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.747 12.254 14.429 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.597 13.917 13.111 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.600 13.627 11.704 1.00 0.00 H new ATOM 0 HE ARG A 6 12.411 11.597 11.238 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.079 13.104 14.267 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.795 11.897 14.394 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.877 9.984 11.570 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.682 10.124 12.864 1.00 0.00 H new ATOM 91 N ASN A 7 17.706 14.832 14.087 1.00 0.00 N ATOM 92 CA ASN A 7 18.962 15.403 13.706 1.00 0.00 C ATOM 93 C ASN A 7 19.639 16.128 14.817 1.00 0.00 C ATOM 94 O ASN A 7 19.273 17.244 15.184 1.00 0.00 O ATOM 95 CB ASN A 7 18.857 16.311 12.469 1.00 0.00 C ATOM 96 CG ASN A 7 17.944 15.697 11.416 1.00 0.00 C ATOM 97 OD1 ASN A 7 16.725 15.853 11.466 1.00 0.00 O ATOM 98 ND2 ASN A 7 18.541 14.979 10.427 1.00 0.00 N ATOM 0 H ASN A 7 16.912 15.382 13.759 1.00 0.00 H new ATOM 0 HA ASN A 7 19.583 14.546 13.443 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.474 17.288 12.762 1.00 0.00 H new ATOM 0 HB3 ASN A 7 19.849 16.472 12.046 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.975 14.549 9.696 1.00 0.00 H new ATOM 0 HD22 ASN A 7 19.555 14.870 10.417 1.00 0.00 H new ATOM 105 N PHE A 8 20.675 15.514 15.414 1.00 0.00 N ATOM 106 CA PHE A 8 21.357 15.985 16.580 1.00 0.00 C ATOM 107 C PHE A 8 22.370 17.060 16.387 1.00 0.00 C ATOM 108 O PHE A 8 22.836 17.646 17.362 1.00 0.00 O ATOM 109 CB PHE A 8 21.986 14.817 17.358 1.00 0.00 C ATOM 110 CG PHE A 8 22.848 13.906 16.553 1.00 0.00 C ATOM 111 CD1 PHE A 8 24.165 14.212 16.306 1.00 0.00 C ATOM 112 CD2 PHE A 8 22.348 12.703 16.112 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.963 13.350 15.590 1.00 0.00 C ATOM 114 CE2 PHE A 8 23.144 11.824 15.418 1.00 0.00 C ATOM 115 CZ PHE A 8 24.452 12.152 15.149 1.00 0.00 C ATOM 0 H PHE A 8 21.059 14.637 15.062 1.00 0.00 H new ATOM 0 HA PHE A 8 20.561 16.462 17.151 1.00 0.00 H new ATOM 0 HB2 PHE A 8 22.581 15.225 18.175 1.00 0.00 H new ATOM 0 HB3 PHE A 8 21.186 14.229 17.808 1.00 0.00 H new ATOM 0 HD1 PHE A 8 24.577 15.138 16.678 1.00 0.00 H new ATOM 0 HD2 PHE A 8 21.318 12.446 16.313 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.988 13.613 15.375 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.743 10.878 15.085 1.00 0.00 H new ATOM 0 HZ PHE A 8 25.077 11.470 14.592 1.00 0.00 H new ATOM 125 N LEU A 9 22.767 17.379 15.141 1.00 0.00 N ATOM 126 CA LEU A 9 23.616 18.486 14.827 1.00 0.00 C ATOM 127 C LEU A 9 22.834 19.684 14.409 1.00 0.00 C ATOM 128 O LEU A 9 23.406 20.666 13.940 1.00 0.00 O ATOM 129 CB LEU A 9 24.648 18.241 13.714 1.00 0.00 C ATOM 130 CG LEU A 9 25.376 16.889 13.631 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.043 16.731 12.254 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.458 16.660 14.700 1.00 0.00 C ATOM 0 H LEU A 9 22.485 16.844 14.320 1.00 0.00 H new ATOM 0 HA LEU A 9 24.150 18.641 15.764 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.142 18.397 12.761 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.410 19.016 13.801 1.00 0.00 H new ATOM 0 HG LEU A 9 24.594 16.149 13.803 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.556 15.770 12.206 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.283 16.776 11.474 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.764 17.535 12.105 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.911 15.679 14.555 1.00 0.00 H new ATOM 0 HD22 LEU A 9 27.224 17.430 14.613 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.006 16.708 15.691 1.00 0.00 H new ATOM 144 N CYS A 10 21.492 19.627 14.479 1.00 0.00 N ATOM 145 CA CYS A 10 20.667 20.538 13.749 1.00 0.00 C ATOM 146 C CYS A 10 20.275 21.770 14.489 1.00 0.00 C ATOM 147 O CYS A 10 19.996 22.801 13.876 1.00 0.00 O ATOM 148 CB CYS A 10 19.427 19.845 13.160 1.00 0.00 C ATOM 149 SG CYS A 10 18.793 20.668 11.670 1.00 0.00 S ATOM 0 H CYS A 10 20.978 18.949 15.042 1.00 0.00 H new ATOM 0 HA CYS A 10 21.308 20.878 12.936 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.676 18.811 12.919 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.641 19.816 13.915 1.00 0.00 H new ATOM 154 N CYS A 11 20.211 21.763 15.832 1.00 0.00 N ATOM 155 CA CYS A 11 19.593 22.824 16.565 1.00 0.00 C ATOM 156 C CYS A 11 20.633 23.840 17.015 1.00 0.00 C ATOM 157 O CYS A 11 21.538 23.505 17.824 1.00 0.00 O ATOM 158 CB CYS A 11 18.832 22.265 17.780 1.00 0.00 C ATOM 159 SG CYS A 11 17.558 21.119 17.181 1.00 0.00 S ATOM 160 OXT CYS A 11 20.571 25.017 16.567 1.00 0.00 O ATOM 0 H CYS A 11 20.590 21.016 16.414 1.00 0.00 H new ATOM 0 HA CYS A 11 18.882 23.325 15.909 1.00 0.00 H new ATOM 0 HB2 CYS A 11 19.518 21.751 18.453 1.00 0.00 H new ATOM 0 HB3 CYS A 11 18.376 23.076 18.348 1.00 0.00 H new