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 94:sc= 0.122 USER MOD Set 1.2: A 7 ASN : amide:sc= 0.0581 X(o=0.18,f=-0.001) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.631 22.781 12.742 1.00 0.00 N ATOM 15 CA CYS A 2 14.580 21.507 12.095 1.00 0.00 C ATOM 16 C CYS A 2 14.337 20.421 13.085 1.00 0.00 C ATOM 17 O CYS A 2 14.058 20.675 14.255 1.00 0.00 O ATOM 18 CB CYS A 2 15.844 21.228 11.264 1.00 0.00 C ATOM 19 SG CYS A 2 17.373 21.742 12.101 1.00 0.00 S ATOM 0 HA CYS A 2 13.742 21.530 11.399 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.898 20.162 11.043 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.767 21.748 10.309 1.00 0.00 H new ATOM 24 N SER A 3 14.363 19.139 12.676 1.00 0.00 N ATOM 25 CA SER A 3 14.052 18.026 13.518 1.00 0.00 C ATOM 26 C SER A 3 15.126 17.699 14.496 1.00 0.00 C ATOM 27 O SER A 3 16.017 16.898 14.218 1.00 0.00 O ATOM 28 CB SER A 3 13.796 16.753 12.694 1.00 0.00 C ATOM 29 OG SER A 3 14.764 16.597 11.667 1.00 0.00 O ATOM 0 H SER A 3 14.610 18.868 11.724 1.00 0.00 H new ATOM 0 HA SER A 3 13.158 18.337 14.059 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.816 15.883 13.350 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.800 16.797 12.254 1.00 0.00 H new ATOM 0 HG SER A 3 15.492 16.024 11.988 1.00 0.00 H new ATOM 35 N CYS A 4 15.049 18.281 15.706 1.00 0.00 N ATOM 36 CA CYS A 4 16.057 18.144 16.712 1.00 0.00 C ATOM 37 C CYS A 4 15.968 16.844 17.435 1.00 0.00 C ATOM 38 O CYS A 4 16.976 16.311 17.895 1.00 0.00 O ATOM 39 CB CYS A 4 15.956 19.300 17.721 1.00 0.00 C ATOM 40 SG CYS A 4 17.500 19.574 18.637 1.00 0.00 S ATOM 0 H CYS A 4 14.263 18.864 15.993 1.00 0.00 H new ATOM 0 HA CYS A 4 17.021 18.173 16.203 1.00 0.00 H new ATOM 0 HB2 CYS A 4 15.686 20.214 17.193 1.00 0.00 H new ATOM 0 HB3 CYS A 4 15.153 19.090 18.427 1.00 0.00 H new ATOM 45 N LYS A 5 14.772 16.235 17.529 1.00 0.00 N ATOM 46 CA LYS A 5 14.603 14.910 18.040 1.00 0.00 C ATOM 47 C LYS A 5 15.332 13.885 17.241 1.00 0.00 C ATOM 48 O LYS A 5 15.872 12.923 17.784 1.00 0.00 O ATOM 49 CB LYS A 5 13.124 14.487 18.066 1.00 0.00 C ATOM 50 CG LYS A 5 12.362 14.808 19.353 1.00 0.00 C ATOM 51 CD LYS A 5 12.268 16.295 19.702 1.00 0.00 C ATOM 52 CE LYS A 5 11.494 16.524 21.001 1.00 0.00 C ATOM 53 NZ LYS A 5 11.368 17.975 21.265 1.00 0.00 N ATOM 0 H LYS A 5 13.898 16.676 17.242 1.00 0.00 H new ATOM 0 HA LYS A 5 15.011 14.952 19.050 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.613 14.970 17.233 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.070 13.412 17.893 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.352 14.407 19.268 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.843 14.287 20.181 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.271 16.710 19.798 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.779 16.830 18.888 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.505 16.072 20.929 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.007 16.038 21.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.841 18.122 22.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.315 18.396 21.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.859 18.428 20.479 1.00 0.00 H new ATOM 67 N ARG A 6 15.404 14.056 15.908 1.00 0.00 N ATOM 68 CA ARG A 6 16.185 13.223 15.048 1.00 0.00 C ATOM 69 C ARG A 6 17.609 13.658 14.995 1.00 0.00 C ATOM 70 O ARG A 6 18.476 13.144 15.701 1.00 0.00 O ATOM 71 CB ARG A 6 15.527 13.283 13.658 1.00 0.00 C ATOM 72 CG ARG A 6 14.252 12.441 13.596 1.00 0.00 C ATOM 73 CD ARG A 6 13.260 13.031 12.592 1.00 0.00 C ATOM 74 NE ARG A 6 12.185 12.000 12.543 1.00 0.00 N ATOM 75 CZ ARG A 6 11.024 12.097 11.830 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.804 13.074 10.904 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.048 11.165 12.038 1.00 0.00 N ATOM 0 H ARG A 6 14.904 14.796 15.415 1.00 0.00 H new ATOM 0 HA ARG A 6 16.205 12.201 15.425 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.291 14.318 13.412 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.233 12.930 12.906 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.500 11.418 13.311 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.793 12.395 14.584 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.878 13.998 12.921 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.717 13.185 11.615 1.00 0.00 H new ATOM 0 HE ARG A 6 12.328 11.150 13.088 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.523 13.773 10.719 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.920 13.105 10.396 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.194 10.416 12.715 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.173 11.218 11.517 1.00 0.00 H new ATOM 91 N ASN A 7 17.906 14.643 14.130 1.00 0.00 N ATOM 92 CA ASN A 7 19.233 15.084 13.834 1.00 0.00 C ATOM 93 C ASN A 7 19.692 16.090 14.835 1.00 0.00 C ATOM 94 O ASN A 7 19.443 17.289 14.728 1.00 0.00 O ATOM 95 CB ASN A 7 19.387 15.636 12.407 1.00 0.00 C ATOM 96 CG ASN A 7 18.510 14.849 11.442 1.00 0.00 C ATOM 97 OD1 ASN A 7 17.403 15.272 11.114 1.00 0.00 O ATOM 98 ND2 ASN A 7 18.998 13.658 11.002 1.00 0.00 N ATOM 0 H ASN A 7 17.190 15.155 13.614 1.00 0.00 H new ATOM 0 HA ASN A 7 19.868 14.200 13.895 1.00 0.00 H new ATOM 0 HB2 ASN A 7 19.110 16.690 12.385 1.00 0.00 H new ATOM 0 HB3 ASN A 7 20.430 15.574 12.096 1.00 0.00 H new ATOM 0 HD21 ASN A 7 18.440 13.078 10.375 1.00 0.00 H new ATOM 0 HD22 ASN A 7 19.922 13.345 11.299 1.00 0.00 H new ATOM 105 N PHE A 8 20.405 15.644 15.884 1.00 0.00 N ATOM 106 CA PHE A 8 20.761 16.452 17.008 1.00 0.00 C ATOM 107 C PHE A 8 21.805 17.482 16.745 1.00 0.00 C ATOM 108 O PHE A 8 21.966 18.432 17.511 1.00 0.00 O ATOM 109 CB PHE A 8 21.147 15.583 18.218 1.00 0.00 C ATOM 110 CG PHE A 8 22.080 14.459 17.926 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.433 14.648 17.775 1.00 0.00 C ATOM 112 CD2 PHE A 8 21.590 13.176 17.875 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.276 13.578 17.579 1.00 0.00 C ATOM 114 CE2 PHE A 8 22.420 12.098 17.675 1.00 0.00 C ATOM 115 CZ PHE A 8 23.772 12.300 17.530 1.00 0.00 C ATOM 0 H PHE A 8 20.746 14.685 15.952 1.00 0.00 H new ATOM 0 HA PHE A 8 19.857 17.017 17.235 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.602 16.224 18.973 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.236 15.173 18.654 1.00 0.00 H new ATOM 0 HD1 PHE A 8 23.839 15.648 17.811 1.00 0.00 H new ATOM 0 HD2 PHE A 8 20.529 13.011 17.995 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.337 13.743 17.463 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.012 11.099 17.632 1.00 0.00 H new ATOM 0 HZ PHE A 8 24.434 11.460 17.379 1.00 0.00 H new ATOM 125 N LEU A 9 22.528 17.400 15.614 1.00 0.00 N ATOM 126 CA LEU A 9 23.454 18.409 15.203 1.00 0.00 C ATOM 127 C LEU A 9 22.786 19.508 14.451 1.00 0.00 C ATOM 128 O LEU A 9 23.404 20.523 14.137 1.00 0.00 O ATOM 129 CB LEU A 9 24.673 17.940 14.388 1.00 0.00 C ATOM 130 CG LEU A 9 25.375 16.625 14.765 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.361 16.225 13.654 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.180 16.618 16.074 1.00 0.00 C ATOM 0 H LEU A 9 22.467 16.612 14.969 1.00 0.00 H new ATOM 0 HA LEU A 9 23.844 18.758 16.159 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.358 17.855 13.348 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.420 18.733 14.431 1.00 0.00 H new ATOM 0 HG LEU A 9 24.544 15.932 14.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.856 15.293 13.925 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.819 16.089 12.718 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.107 17.010 13.530 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.624 15.634 16.223 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.970 17.368 16.020 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.518 16.848 16.909 1.00 0.00 H new ATOM 144 N CYS A 10 21.478 19.400 14.157 1.00 0.00 N ATOM 145 CA CYS A 10 20.780 20.317 13.310 1.00 0.00 C ATOM 146 C CYS A 10 20.439 21.605 13.977 1.00 0.00 C ATOM 147 O CYS A 10 20.172 22.613 13.326 1.00 0.00 O ATOM 148 CB CYS A 10 19.498 19.706 12.718 1.00 0.00 C ATOM 149 SG CYS A 10 18.834 20.597 11.281 1.00 0.00 S ATOM 0 H CYS A 10 20.888 18.651 14.520 1.00 0.00 H new ATOM 0 HA CYS A 10 21.484 20.530 12.506 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.702 18.675 12.428 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.734 19.673 13.495 1.00 0.00 H new ATOM 154 N CYS A 11 20.380 21.625 15.321 1.00 0.00 N ATOM 155 CA CYS A 11 19.496 22.497 16.029 1.00 0.00 C ATOM 156 C CYS A 11 20.101 23.856 16.353 1.00 0.00 C ATOM 157 O CYS A 11 19.371 24.882 16.289 1.00 0.00 O ATOM 158 CB CYS A 11 19.086 21.826 17.350 1.00 0.00 C ATOM 159 SG CYS A 11 18.820 20.038 17.168 1.00 0.00 S ATOM 160 OXT CYS A 11 21.297 23.924 16.743 1.00 0.00 O ATOM 0 H CYS A 11 20.951 21.031 15.922 1.00 0.00 H new ATOM 0 HA CYS A 11 18.644 22.672 15.373 1.00 0.00 H new ATOM 0 HB2 CYS A 11 19.859 22.001 18.098 1.00 0.00 H new ATOM 0 HB3 CYS A 11 18.172 22.290 17.721 1.00 0.00 H new