USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 36.041 27.060 7.348 1.00 0.00 N ATOM 56 CA ASP A 5 36.069 26.396 6.061 1.00 0.00 C ATOM 57 C ASP A 5 35.351 27.142 4.944 1.00 0.00 C ATOM 58 O ASP A 5 34.992 28.315 5.083 1.00 0.00 O ATOM 59 CB ASP A 5 35.759 24.913 6.206 1.00 0.00 C ATOM 60 CG ASP A 5 36.502 24.065 5.184 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.590 23.533 5.484 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.022 23.786 4.065 1.00 0.00 O ATOM 0 HA ASP A 5 37.094 26.435 5.691 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.026 24.585 7.210 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.686 24.756 6.094 1.00 0.00 H new ATOM 67 N VAL A 6 35.118 26.513 3.794 1.00 0.00 N ATOM 68 CA VAL A 6 34.288 26.969 2.696 1.00 0.00 C ATOM 69 C VAL A 6 33.369 26.013 1.954 1.00 0.00 C ATOM 70 O VAL A 6 32.389 26.432 1.341 1.00 0.00 O ATOM 71 CB VAL A 6 35.160 27.519 1.575 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.676 28.927 1.863 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.403 26.693 1.256 1.00 0.00 C ATOM 0 H VAL A 6 35.538 25.605 3.597 1.00 0.00 H new ATOM 0 HA VAL A 6 33.649 27.658 3.248 1.00 0.00 H new ATOM 0 HB VAL A 6 34.474 27.496 0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.291 29.267 1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.832 29.605 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.274 28.916 2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.957 27.167 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.036 26.632 2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.105 25.689 0.954 1.00 0.00 H new ATOM 83 N TYR A 7 33.617 24.701 1.983 1.00 0.00 N ATOM 84 CA TYR A 7 32.959 23.610 1.310 1.00 0.00 C ATOM 85 C TYR A 7 32.482 22.405 2.106 1.00 0.00 C ATOM 86 O TYR A 7 33.195 21.883 2.957 1.00 0.00 O ATOM 87 CB TYR A 7 33.687 23.042 0.095 1.00 0.00 C ATOM 88 CG TYR A 7 33.879 23.990 -1.069 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.766 24.375 -1.823 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.138 24.568 -1.270 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.868 25.362 -2.814 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.257 25.586 -2.224 1.00 0.00 C ATOM 93 CZ TYR A 7 34.157 25.897 -3.027 1.00 0.00 C ATOM 94 OH TYR A 7 34.185 26.814 -4.041 1.00 0.00 O ATOM 0 H TYR A 7 34.384 24.350 2.556 1.00 0.00 H new ATOM 0 HA TYR A 7 32.078 24.189 1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.667 22.690 0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.136 22.171 -0.259 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.812 23.904 -1.639 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.996 24.237 -0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.011 25.693 -3.381 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.187 26.124 -2.338 1.00 0.00 H new ATOM 0 HH TYR A 7 35.097 27.155 -4.148 1.00 0.00 H new ATOM 104 N CYS A 8 31.258 21.924 1.859 1.00 0.00 N ATOM 105 CA CYS A 8 30.761 20.672 2.399 1.00 0.00 C ATOM 106 C CYS A 8 29.596 20.238 1.520 1.00 0.00 C ATOM 107 O CYS A 8 28.819 20.997 0.946 1.00 0.00 O ATOM 108 CB CYS A 8 30.307 20.928 3.832 1.00 0.00 C ATOM 109 SG CYS A 8 29.146 19.682 4.448 1.00 0.00 S ATOM 0 H CYS A 8 30.582 22.408 1.268 1.00 0.00 H new ATOM 0 HA CYS A 8 31.518 19.888 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.181 20.954 4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.838 21.910 3.887 1.00 0.00 H new ATOM 0 HG CYS A 8 28.810 19.969 5.671 1.00 0.00 H new ATOM 142 N LYS A 11 29.012 22.012 -1.855 1.00 0.00 N ATOM 143 CA LYS A 11 28.366 23.317 -1.838 1.00 0.00 C ATOM 144 C LYS A 11 28.892 24.236 -0.750 1.00 0.00 C ATOM 145 O LYS A 11 29.502 23.729 0.186 1.00 0.00 O ATOM 146 CB LYS A 11 26.852 23.144 -1.685 1.00 0.00 C ATOM 147 CG LYS A 11 26.239 22.488 -2.916 1.00 0.00 C ATOM 148 CD LYS A 11 24.775 22.135 -2.644 1.00 0.00 C ATOM 149 CE LYS A 11 24.072 21.621 -3.899 1.00 0.00 C ATOM 150 NZ LYS A 11 23.655 20.213 -3.809 1.00 0.00 N ATOM 0 HA LYS A 11 28.601 23.794 -2.789 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.641 22.537 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.388 24.117 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.307 23.162 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.797 21.588 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.723 21.377 -1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.252 23.015 -2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.195 22.239 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.739 21.739 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.186 19.933 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.490 19.613 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.994 20.097 -3.015 1.00 0.00 H new ATOM 164 N TYR A 12 28.685 25.554 -0.839 1.00 0.00 N ATOM 165 CA TYR A 12 29.197 26.610 0.026 1.00 0.00 C ATOM 166 C TYR A 12 28.659 26.516 1.446 1.00 0.00 C ATOM 167 O TYR A 12 27.449 26.312 1.584 1.00 0.00 O ATOM 168 CB TYR A 12 29.205 27.963 -0.688 1.00 0.00 C ATOM 169 CG TYR A 12 30.491 28.732 -0.481 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.650 28.255 -1.097 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.557 29.858 0.347 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.836 28.983 -0.989 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.763 30.541 0.473 1.00 0.00 C ATOM 174 CZ TYR A 12 32.907 30.193 -0.274 1.00 0.00 C ATOM 175 OH TYR A 12 33.944 31.076 -0.376 1.00 0.00 O ATOM 0 H TYR A 12 28.104 25.937 -1.585 1.00 0.00 H new ATOM 0 HA TYR A 12 30.259 26.461 0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.050 27.805 -1.755 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.368 28.562 -0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.629 27.329 -1.653 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.681 30.194 0.883 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.727 28.606 -1.469 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.825 31.366 1.167 1.00 0.00 H new ATOM 0 HH TYR A 12 33.778 31.844 0.210 1.00 0.00 H new