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 54:sc= 0.0394 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0518 X(o=-0.052,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.487 22.700 12.635 1.00 0.00 N ATOM 15 CA CYS A 2 14.603 21.403 12.043 1.00 0.00 C ATOM 16 C CYS A 2 14.420 20.335 13.065 1.00 0.00 C ATOM 17 O CYS A 2 14.429 20.617 14.263 1.00 0.00 O ATOM 18 CB CYS A 2 15.950 21.194 11.329 1.00 0.00 C ATOM 19 SG CYS A 2 17.357 21.913 12.225 1.00 0.00 S ATOM 0 HA CYS A 2 13.813 21.340 11.295 1.00 0.00 H new ATOM 0 HB2 CYS A 2 16.121 20.126 11.196 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.898 21.635 10.334 1.00 0.00 H new ATOM 24 N SER A 3 14.197 19.076 12.647 1.00 0.00 N ATOM 25 CA SER A 3 13.967 17.962 13.513 1.00 0.00 C ATOM 26 C SER A 3 15.168 17.599 14.317 1.00 0.00 C ATOM 27 O SER A 3 15.969 16.740 13.952 1.00 0.00 O ATOM 28 CB SER A 3 13.492 16.714 12.750 1.00 0.00 C ATOM 29 OG SER A 3 14.242 16.524 11.560 1.00 0.00 O ATOM 0 H SER A 3 14.176 18.824 11.659 1.00 0.00 H new ATOM 0 HA SER A 3 13.178 18.293 14.188 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.589 15.836 13.388 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.435 16.815 12.505 1.00 0.00 H new ATOM 0 HG SER A 3 15.198 16.504 11.775 1.00 0.00 H new ATOM 35 N CYS A 4 15.311 18.245 15.488 1.00 0.00 N ATOM 36 CA CYS A 4 16.459 18.164 16.337 1.00 0.00 C ATOM 37 C CYS A 4 16.340 17.005 17.267 1.00 0.00 C ATOM 38 O CYS A 4 17.323 16.479 17.785 1.00 0.00 O ATOM 39 CB CYS A 4 16.598 19.466 17.143 1.00 0.00 C ATOM 40 SG CYS A 4 18.249 19.642 17.881 1.00 0.00 S ATOM 0 H CYS A 4 14.586 18.857 15.862 1.00 0.00 H new ATOM 0 HA CYS A 4 17.345 18.023 15.717 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.400 20.317 16.492 1.00 0.00 H new ATOM 0 HB3 CYS A 4 15.845 19.486 17.931 1.00 0.00 H new ATOM 45 N LYS A 5 15.098 16.530 17.474 1.00 0.00 N ATOM 46 CA LYS A 5 14.832 15.279 18.114 1.00 0.00 C ATOM 47 C LYS A 5 15.403 14.135 17.350 1.00 0.00 C ATOM 48 O LYS A 5 15.928 13.187 17.931 1.00 0.00 O ATOM 49 CB LYS A 5 13.316 15.101 18.304 1.00 0.00 C ATOM 50 CG LYS A 5 12.743 15.617 19.625 1.00 0.00 C ATOM 51 CD LYS A 5 12.861 17.121 19.886 1.00 0.00 C ATOM 52 CE LYS A 5 12.483 17.467 21.327 1.00 0.00 C ATOM 53 NZ LYS A 5 12.599 18.922 21.570 1.00 0.00 N ATOM 0 H LYS A 5 14.256 17.030 17.188 1.00 0.00 H new ATOM 0 HA LYS A 5 15.317 15.290 19.090 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.805 15.608 17.486 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.081 14.040 18.218 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.688 15.346 19.667 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.240 15.090 20.440 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.882 17.448 19.687 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.213 17.664 19.198 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.462 17.141 21.527 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.131 16.926 22.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.337 19.131 22.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.579 19.225 21.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.962 19.433 20.926 1.00 0.00 H new ATOM 67 N ARG A 6 15.364 14.172 16.006 1.00 0.00 N ATOM 68 CA ARG A 6 16.087 13.249 15.187 1.00 0.00 C ATOM 69 C ARG A 6 17.507 13.651 14.982 1.00 0.00 C ATOM 70 O ARG A 6 18.426 13.177 15.648 1.00 0.00 O ATOM 71 CB ARG A 6 15.357 13.189 13.834 1.00 0.00 C ATOM 72 CG ARG A 6 14.063 12.375 13.888 1.00 0.00 C ATOM 73 CD ARG A 6 13.081 12.910 12.844 1.00 0.00 C ATOM 74 NE ARG A 6 11.908 11.992 12.875 1.00 0.00 N ATOM 75 CZ ARG A 6 11.904 10.745 12.321 1.00 0.00 C ATOM 76 NH1 ARG A 6 12.984 10.256 11.642 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.801 9.948 12.442 1.00 0.00 N ATOM 0 H ARG A 6 14.821 14.855 15.478 1.00 0.00 H new ATOM 0 HA ARG A 6 16.117 12.277 15.680 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.128 14.203 13.506 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.022 12.755 13.088 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.274 11.323 13.699 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.623 12.437 14.883 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.783 13.932 13.077 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.536 12.928 11.854 1.00 0.00 H new ATOM 0 HE ARG A 6 11.058 12.315 13.337 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.823 10.827 11.539 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.952 9.320 11.239 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.981 10.285 12.946 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.798 9.016 12.028 1.00 0.00 H new ATOM 91 N ASN A 7 17.749 14.537 13.999 1.00 0.00 N ATOM 92 CA ASN A 7 19.037 15.060 13.661 1.00 0.00 C ATOM 93 C ASN A 7 19.497 16.112 14.612 1.00 0.00 C ATOM 94 O ASN A 7 19.337 17.316 14.415 1.00 0.00 O ATOM 95 CB ASN A 7 19.129 15.559 12.209 1.00 0.00 C ATOM 96 CG ASN A 7 18.405 14.591 11.286 1.00 0.00 C ATOM 97 OD1 ASN A 7 17.347 14.892 10.734 1.00 0.00 O ATOM 98 ND2 ASN A 7 18.960 13.358 11.138 1.00 0.00 N ATOM 0 H ASN A 7 17.005 14.908 13.408 1.00 0.00 H new ATOM 0 HA ASN A 7 19.716 14.212 13.750 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.688 16.553 12.127 1.00 0.00 H new ATOM 0 HB3 ASN A 7 20.174 15.648 11.911 1.00 0.00 H new ATOM 0 HD21 ASN A 7 18.498 12.657 10.558 1.00 0.00 H new ATOM 0 HD22 ASN A 7 19.838 13.134 11.607 1.00 0.00 H new ATOM 105 N PHE A 8 20.120 15.682 15.723 1.00 0.00 N ATOM 106 CA PHE A 8 20.455 16.483 16.860 1.00 0.00 C ATOM 107 C PHE A 8 21.538 17.486 16.662 1.00 0.00 C ATOM 108 O PHE A 8 21.645 18.457 17.410 1.00 0.00 O ATOM 109 CB PHE A 8 20.743 15.593 18.082 1.00 0.00 C ATOM 110 CG PHE A 8 21.657 14.442 17.835 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.024 14.592 17.824 1.00 0.00 C ATOM 112 CD2 PHE A 8 21.135 13.177 17.701 1.00 0.00 C ATOM 113 CE1 PHE A 8 23.850 13.501 17.701 1.00 0.00 C ATOM 114 CE2 PHE A 8 21.949 12.076 17.580 1.00 0.00 C ATOM 115 CZ PHE A 8 23.315 12.240 17.580 1.00 0.00 C ATOM 0 H PHE A 8 20.409 14.710 15.834 1.00 0.00 H new ATOM 0 HA PHE A 8 19.567 17.090 17.035 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.172 16.213 18.869 1.00 0.00 H new ATOM 0 HB3 PHE A 8 19.796 15.208 18.461 1.00 0.00 H new ATOM 0 HD1 PHE A 8 23.453 15.579 17.913 1.00 0.00 H new ATOM 0 HD2 PHE A 8 20.063 13.046 17.691 1.00 0.00 H new ATOM 0 HE1 PHE A 8 24.922 13.634 17.699 1.00 0.00 H new ATOM 0 HE2 PHE A 8 21.519 11.090 17.486 1.00 0.00 H new ATOM 0 HZ PHE A 8 23.964 11.382 17.485 1.00 0.00 H new ATOM 125 N LEU A 9 22.343 17.351 15.593 1.00 0.00 N ATOM 126 CA LEU A 9 23.364 18.286 15.232 1.00 0.00 C ATOM 127 C LEU A 9 22.809 19.468 14.515 1.00 0.00 C ATOM 128 O LEU A 9 23.525 20.409 14.175 1.00 0.00 O ATOM 129 CB LEU A 9 24.545 17.714 14.430 1.00 0.00 C ATOM 130 CG LEU A 9 25.105 16.334 14.811 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.016 15.809 13.688 1.00 0.00 C ATOM 132 CD2 LEU A 9 25.919 16.257 16.114 1.00 0.00 C ATOM 0 H LEU A 9 22.280 16.558 14.954 1.00 0.00 H new ATOM 0 HA LEU A 9 23.773 18.584 16.197 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.241 17.669 13.384 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.364 18.431 14.494 1.00 0.00 H new ATOM 0 HG LEU A 9 24.208 15.734 14.966 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.409 14.831 13.966 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.442 15.721 12.765 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.843 16.502 13.536 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.258 15.233 16.271 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.783 16.918 16.043 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.294 16.565 16.952 1.00 0.00 H new ATOM 144 N CYS A 10 21.486 19.486 14.273 1.00 0.00 N ATOM 145 CA CYS A 10 20.795 20.519 13.567 1.00 0.00 C ATOM 146 C CYS A 10 20.383 21.672 14.414 1.00 0.00 C ATOM 147 O CYS A 10 19.982 22.717 13.903 1.00 0.00 O ATOM 148 CB CYS A 10 19.581 19.968 12.801 1.00 0.00 C ATOM 149 SG CYS A 10 19.000 21.018 11.439 1.00 0.00 S ATOM 0 H CYS A 10 20.866 18.739 14.587 1.00 0.00 H new ATOM 0 HA CYS A 10 21.527 20.904 12.858 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.836 18.987 12.401 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.761 19.822 13.504 1.00 0.00 H new ATOM 154 N CYS A 11 20.483 21.583 15.753 1.00 0.00 N ATOM 155 CA CYS A 11 20.082 22.614 16.659 1.00 0.00 C ATOM 156 C CYS A 11 21.110 23.735 16.704 1.00 0.00 C ATOM 157 O CYS A 11 22.284 23.500 17.098 1.00 0.00 O ATOM 158 CB CYS A 11 19.913 22.158 18.119 1.00 0.00 C ATOM 159 SG CYS A 11 18.241 21.571 18.513 1.00 0.00 S ATOM 160 OXT CYS A 11 20.729 24.902 16.419 1.00 0.00 O ATOM 0 H CYS A 11 20.858 20.759 16.223 1.00 0.00 H new ATOM 0 HA CYS A 11 19.117 22.934 16.266 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.626 21.360 18.326 1.00 0.00 H new ATOM 0 HB3 CYS A 11 20.162 22.988 18.780 1.00 0.00 H new