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 53:sc= 0.0792 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) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.679 22.758 12.703 1.00 0.00 N ATOM 15 CA CYS A 2 14.534 21.408 12.252 1.00 0.00 C ATOM 16 C CYS A 2 14.435 20.445 13.385 1.00 0.00 C ATOM 17 O CYS A 2 14.471 20.812 14.558 1.00 0.00 O ATOM 18 CB CYS A 2 15.707 21.056 11.323 1.00 0.00 C ATOM 19 SG CYS A 2 17.264 21.884 11.761 1.00 0.00 S ATOM 0 HA CYS A 2 13.598 21.328 11.699 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.862 19.977 11.342 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.440 21.322 10.300 1.00 0.00 H new ATOM 24 N SER A 3 14.273 19.145 13.084 1.00 0.00 N ATOM 25 CA SER A 3 14.142 18.094 14.044 1.00 0.00 C ATOM 26 C SER A 3 15.413 17.763 14.748 1.00 0.00 C ATOM 27 O SER A 3 16.237 16.983 14.272 1.00 0.00 O ATOM 28 CB SER A 3 13.604 16.814 13.381 1.00 0.00 C ATOM 29 OG SER A 3 14.243 16.547 12.142 1.00 0.00 O ATOM 0 H SER A 3 14.231 18.810 12.121 1.00 0.00 H new ATOM 0 HA SER A 3 13.440 18.470 14.788 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.750 15.969 14.054 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.530 16.912 13.221 1.00 0.00 H new ATOM 0 HG SER A 3 15.215 16.552 12.268 1.00 0.00 H new ATOM 35 N CYS A 4 15.607 18.307 15.963 1.00 0.00 N ATOM 36 CA CYS A 4 16.779 18.072 16.748 1.00 0.00 C ATOM 37 C CYS A 4 16.655 16.826 17.553 1.00 0.00 C ATOM 38 O CYS A 4 17.637 16.239 18.005 1.00 0.00 O ATOM 39 CB CYS A 4 17.100 19.261 17.670 1.00 0.00 C ATOM 40 SG CYS A 4 18.862 19.336 18.102 1.00 0.00 S ATOM 0 H CYS A 4 14.932 18.926 16.411 1.00 0.00 H new ATOM 0 HA CYS A 4 17.604 17.953 16.046 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.808 20.189 17.179 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.507 19.183 18.581 1.00 0.00 H new ATOM 45 N LYS A 5 15.411 16.349 17.739 1.00 0.00 N ATOM 46 CA LYS A 5 15.097 15.028 18.188 1.00 0.00 C ATOM 47 C LYS A 5 15.687 13.985 17.303 1.00 0.00 C ATOM 48 O LYS A 5 16.340 13.051 17.767 1.00 0.00 O ATOM 49 CB LYS A 5 13.576 14.807 18.245 1.00 0.00 C ATOM 50 CG LYS A 5 12.888 15.240 19.541 1.00 0.00 C ATOM 51 CD LYS A 5 13.023 16.725 19.886 1.00 0.00 C ATOM 52 CE LYS A 5 12.429 17.083 21.249 1.00 0.00 C ATOM 53 NZ LYS A 5 12.708 18.507 21.539 1.00 0.00 N ATOM 0 H LYS A 5 14.580 16.916 17.567 1.00 0.00 H new ATOM 0 HA LYS A 5 15.525 14.936 19.186 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.118 15.346 17.415 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.376 13.747 18.086 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.828 14.995 19.470 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.297 14.654 20.364 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.078 17.000 19.873 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.530 17.317 19.115 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.354 16.903 21.250 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.859 16.450 22.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.307 18.758 22.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.736 18.663 21.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.278 19.102 20.803 1.00 0.00 H new ATOM 67 N ARG A 6 15.519 14.121 15.976 1.00 0.00 N ATOM 68 CA ARG A 6 16.090 13.239 15.005 1.00 0.00 C ATOM 69 C ARG A 6 17.505 13.588 14.695 1.00 0.00 C ATOM 70 O ARG A 6 18.437 12.982 15.222 1.00 0.00 O ATOM 71 CB ARG A 6 15.209 13.306 13.747 1.00 0.00 C ATOM 72 CG ARG A 6 13.884 12.551 13.882 1.00 0.00 C ATOM 73 CD ARG A 6 12.807 13.262 13.062 1.00 0.00 C ATOM 74 NE ARG A 6 11.713 12.263 12.899 1.00 0.00 N ATOM 75 CZ ARG A 6 10.623 12.161 13.714 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.305 13.096 14.657 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.815 11.064 13.637 1.00 0.00 N ATOM 0 H ARG A 6 14.966 14.872 15.564 1.00 0.00 H new ATOM 0 HA ARG A 6 16.116 12.223 15.400 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.000 14.351 13.516 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.765 12.898 12.903 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.001 11.524 13.536 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.586 12.502 14.929 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.450 14.156 13.573 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.196 13.581 12.095 1.00 0.00 H new ATOM 0 HE ARG A 6 11.784 11.607 12.121 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.895 13.920 14.778 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.478 12.971 15.241 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.026 10.321 12.971 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.000 10.987 14.246 1.00 0.00 H new ATOM 91 N ASN A 7 17.745 14.568 13.805 1.00 0.00 N ATOM 92 CA ASN A 7 19.058 15.026 13.472 1.00 0.00 C ATOM 93 C ASN A 7 19.639 15.878 14.547 1.00 0.00 C ATOM 94 O ASN A 7 19.356 17.070 14.662 1.00 0.00 O ATOM 95 CB ASN A 7 19.164 15.775 12.134 1.00 0.00 C ATOM 96 CG ASN A 7 18.378 15.079 11.032 1.00 0.00 C ATOM 97 OD1 ASN A 7 17.292 15.507 10.647 1.00 0.00 O ATOM 98 ND2 ASN A 7 18.940 13.972 10.476 1.00 0.00 N ATOM 0 H ASN A 7 17.004 15.056 13.302 1.00 0.00 H new ATOM 0 HA ASN A 7 19.631 14.105 13.367 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.794 16.793 12.257 1.00 0.00 H new ATOM 0 HB3 ASN A 7 20.211 15.850 11.842 1.00 0.00 H new ATOM 0 HD21 ASN A 7 18.459 13.479 9.724 1.00 0.00 H new ATOM 0 HD22 ASN A 7 19.842 13.635 10.812 1.00 0.00 H new ATOM 105 N PHE A 8 20.504 15.307 15.404 1.00 0.00 N ATOM 106 CA PHE A 8 20.952 15.880 16.635 1.00 0.00 C ATOM 107 C PHE A 8 21.829 17.080 16.522 1.00 0.00 C ATOM 108 O PHE A 8 22.030 17.809 17.493 1.00 0.00 O ATOM 109 CB PHE A 8 21.584 14.789 17.517 1.00 0.00 C ATOM 110 CG PHE A 8 22.613 13.947 16.846 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.913 14.372 16.704 1.00 0.00 C ATOM 112 CD2 PHE A 8 22.286 12.681 16.422 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.866 13.559 16.138 1.00 0.00 C ATOM 114 CE2 PHE A 8 23.227 11.855 15.854 1.00 0.00 C ATOM 115 CZ PHE A 8 24.522 12.298 15.710 1.00 0.00 C ATOM 0 H PHE A 8 20.915 14.390 15.226 1.00 0.00 H new ATOM 0 HA PHE A 8 20.056 16.278 17.110 1.00 0.00 H new ATOM 0 HB2 PHE A 8 22.038 15.265 18.386 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.791 14.139 17.887 1.00 0.00 H new ATOM 0 HD1 PHE A 8 24.190 15.360 17.042 1.00 0.00 H new ATOM 0 HD2 PHE A 8 21.272 12.329 16.537 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.882 13.909 16.030 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.952 10.865 15.523 1.00 0.00 H new ATOM 0 HZ PHE A 8 25.267 11.657 15.262 1.00 0.00 H new ATOM 125 N LEU A 9 22.348 17.363 15.314 1.00 0.00 N ATOM 126 CA LEU A 9 23.130 18.516 14.995 1.00 0.00 C ATOM 127 C LEU A 9 22.295 19.675 14.571 1.00 0.00 C ATOM 128 O LEU A 9 22.787 20.783 14.365 1.00 0.00 O ATOM 129 CB LEU A 9 24.217 18.300 13.929 1.00 0.00 C ATOM 130 CG LEU A 9 25.041 17.001 13.941 1.00 0.00 C ATOM 131 CD1 LEU A 9 25.813 16.829 12.623 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.075 16.879 15.074 1.00 0.00 C ATOM 0 H LEU A 9 22.213 16.748 14.511 1.00 0.00 H new ATOM 0 HA LEU A 9 23.631 18.728 15.939 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.737 18.373 12.953 1.00 0.00 H new ATOM 0 HB3 LEU A 9 24.917 19.132 14.003 1.00 0.00 H new ATOM 0 HG LEU A 9 24.287 16.229 14.093 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.388 15.903 12.656 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.109 16.790 11.792 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.490 17.672 12.485 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.599 15.927 14.988 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.793 17.696 15.001 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.567 16.928 16.037 1.00 0.00 H new ATOM 144 N CYS A 10 20.974 19.468 14.415 1.00 0.00 N ATOM 145 CA CYS A 10 20.061 20.388 13.812 1.00 0.00 C ATOM 146 C CYS A 10 19.301 21.201 14.802 1.00 0.00 C ATOM 147 O CYS A 10 18.126 21.515 14.618 1.00 0.00 O ATOM 148 CB CYS A 10 19.121 19.663 12.834 1.00 0.00 C ATOM 149 SG CYS A 10 18.727 20.556 11.302 1.00 0.00 S ATOM 0 H CYS A 10 20.519 18.610 14.728 1.00 0.00 H new ATOM 0 HA CYS A 10 20.665 21.100 13.249 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.572 18.707 12.568 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.188 19.442 13.353 1.00 0.00 H new ATOM 154 N CYS A 11 19.927 21.616 15.917 1.00 0.00 N ATOM 155 CA CYS A 11 19.307 22.491 16.863 1.00 0.00 C ATOM 156 C CYS A 11 19.552 23.942 16.472 1.00 0.00 C ATOM 157 O CYS A 11 20.729 24.371 16.353 1.00 0.00 O ATOM 158 CB CYS A 11 19.814 22.300 18.303 1.00 0.00 C ATOM 159 SG CYS A 11 19.015 20.988 19.272 1.00 0.00 S ATOM 160 OXT CYS A 11 18.558 24.692 16.282 1.00 0.00 O ATOM 0 H CYS A 11 20.877 21.341 16.166 1.00 0.00 H new ATOM 0 HA CYS A 11 18.246 22.242 16.843 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.883 22.093 18.264 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.691 23.242 18.837 1.00 0.00 H new