USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -134:sc= 0.386 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.021 11.634 1.391 1.00 0.00 N ATOM 19 CA CYS A 2 12.205 11.320 2.228 1.00 0.00 C ATOM 20 C CYS A 2 12.692 9.843 2.069 1.00 0.00 C ATOM 21 O CYS A 2 11.891 8.904 2.151 1.00 0.00 O ATOM 22 CB CYS A 2 11.763 11.711 3.653 1.00 0.00 C ATOM 23 SG CYS A 2 13.171 11.639 4.775 1.00 0.00 S ATOM 0 HA CYS A 2 13.096 11.873 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.341 12.716 3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.978 11.037 3.997 1.00 0.00 H new ATOM 0 HG CYS A 2 12.789 11.972 5.972 1.00 0.00 H new ATOM 28 N CYS A 3 13.992 9.630 1.793 1.00 0.00 N ATOM 29 CA CYS A 3 14.565 8.265 1.606 1.00 0.00 C ATOM 30 C CYS A 3 15.993 8.088 2.216 1.00 0.00 C ATOM 31 O CYS A 3 16.141 7.423 3.246 1.00 0.00 O ATOM 32 CB CYS A 3 14.392 7.804 0.135 1.00 0.00 C ATOM 33 SG CYS A 3 15.390 8.703 -1.070 1.00 0.00 S ATOM 0 H CYS A 3 14.674 10.381 1.692 1.00 0.00 H new ATOM 0 HA CYS A 3 13.984 7.565 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.640 6.744 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.342 7.903 -0.140 1.00 0.00 H new ATOM 38 N GLY A 4 17.045 8.652 1.611 1.00 0.00 N ATOM 39 CA GLY A 4 18.456 8.382 2.018 1.00 0.00 C ATOM 40 C GLY A 4 19.476 8.671 0.903 1.00 0.00 C ATOM 41 O GLY A 4 20.266 9.609 1.015 1.00 0.00 O ATOM 0 H GLY A 4 16.959 9.304 0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.698 8.990 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.546 7.339 2.322 1.00 0.00 H new ATOM 45 N TYR A 5 19.431 7.887 -0.186 1.00 0.00 N ATOM 46 CA TYR A 5 20.114 8.218 -1.475 1.00 0.00 C ATOM 47 C TYR A 5 19.828 9.660 -2.042 1.00 0.00 C ATOM 48 O TYR A 5 18.732 10.206 -1.867 1.00 0.00 O ATOM 49 CB TYR A 5 19.797 7.082 -2.498 1.00 0.00 C ATOM 50 CG TYR A 5 18.327 6.886 -2.935 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.775 7.700 -3.929 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.528 5.911 -2.326 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.438 7.557 -4.290 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.193 5.759 -2.704 1.00 0.00 C ATOM 55 CZ TYR A 5 15.651 6.588 -3.682 1.00 0.00 C ATOM 56 OH TYR A 5 14.337 6.485 -4.049 1.00 0.00 O ATOM 0 H TYR A 5 18.923 7.003 -0.211 1.00 0.00 H new ATOM 0 HA TYR A 5 21.185 8.261 -1.280 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.390 7.265 -3.394 1.00 0.00 H new ATOM 0 HB3 TYR A 5 20.146 6.142 -2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.388 8.442 -4.418 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.946 5.274 -1.561 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.012 8.201 -5.045 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.582 5.000 -2.239 1.00 0.00 H new ATOM 0 HH TYR A 5 13.911 5.763 -3.541 1.00 0.00 H new ATOM 66 N LYS A 6 20.803 10.282 -2.724 1.00 0.00 N ATOM 67 CA LYS A 6 20.748 11.737 -3.082 1.00 0.00 C ATOM 68 C LYS A 6 19.914 12.133 -4.358 1.00 0.00 C ATOM 69 O LYS A 6 20.284 12.987 -5.167 1.00 0.00 O ATOM 70 CB LYS A 6 22.213 12.258 -3.078 1.00 0.00 C ATOM 71 CG LYS A 6 22.938 12.328 -1.707 1.00 0.00 C ATOM 72 CD LYS A 6 22.315 13.329 -0.707 1.00 0.00 C ATOM 73 CE LYS A 6 21.376 12.685 0.329 1.00 0.00 C ATOM 74 NZ LYS A 6 20.620 13.749 1.012 1.00 0.00 N ATOM 0 H LYS A 6 21.648 9.811 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 6 20.151 12.247 -2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.800 11.620 -3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.217 13.257 -3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.936 11.335 -1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.980 12.601 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.117 13.847 -0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.760 14.084 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.692 11.992 -0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.952 12.107 1.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.629 13.578 2.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.059 14.670 0.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.638 13.751 0.670 1.00 0.00 H new ATOM 87 N LEU A 7 18.713 11.564 -4.486 1.00 0.00 N ATOM 88 CA LEU A 7 17.507 12.311 -4.953 1.00 0.00 C ATOM 89 C LEU A 7 16.657 12.951 -3.794 1.00 0.00 C ATOM 90 O LEU A 7 16.009 13.973 -4.028 1.00 0.00 O ATOM 91 CB LEU A 7 16.652 11.338 -5.813 1.00 0.00 C ATOM 92 CG LEU A 7 17.219 11.043 -7.225 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.683 9.718 -7.773 1.00 0.00 C ATOM 94 CD2 LEU A 7 16.868 12.170 -8.207 1.00 0.00 C ATOM 0 H LEU A 7 18.533 10.582 -4.275 1.00 0.00 H new ATOM 0 HA LEU A 7 17.843 13.165 -5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.549 10.396 -5.275 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.651 11.755 -5.920 1.00 0.00 H new ATOM 0 HG LEU A 7 18.302 10.976 -7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.099 9.539 -8.765 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.972 8.905 -7.107 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.596 9.765 -7.839 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.278 11.937 -9.190 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.785 12.265 -8.279 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.292 13.109 -7.850 1.00 0.00 H new ATOM 106 N CYS A 8 16.634 12.386 -2.572 1.00 0.00 N ATOM 107 CA CYS A 8 15.891 12.954 -1.422 1.00 0.00 C ATOM 108 C CYS A 8 16.713 14.051 -0.663 1.00 0.00 C ATOM 109 O CYS A 8 17.669 13.745 0.059 1.00 0.00 O ATOM 110 CB CYS A 8 15.534 11.745 -0.537 1.00 0.00 C ATOM 111 SG CYS A 8 14.620 10.501 -1.470 1.00 0.00 S ATOM 0 H CYS A 8 17.129 11.522 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 8 14.993 13.483 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.446 11.304 -0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.938 12.077 0.313 1.00 0.00 H new ATOM 116 N HIS A 9 16.346 15.329 -0.849 1.00 0.00 N ATOM 117 CA HIS A 9 17.079 16.488 -0.254 1.00 0.00 C ATOM 118 C HIS A 9 16.306 17.066 0.994 1.00 0.00 C ATOM 119 O HIS A 9 16.750 16.761 2.107 1.00 0.00 O ATOM 120 CB HIS A 9 17.536 17.466 -1.379 1.00 0.00 C ATOM 121 CG HIS A 9 18.603 16.909 -2.323 1.00 0.00 C ATOM 122 ND1 HIS A 9 18.316 16.348 -3.560 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.970 16.796 -2.036 1.00 0.00 C ATOM 124 CE1 HIS A 9 19.565 15.900 -3.899 1.00 0.00 C ATOM 125 NE2 HIS A 9 20.617 16.141 -3.067 1.00 0.00 N ATOM 0 H HIS A 9 15.539 15.601 -1.411 1.00 0.00 H new ATOM 0 HA HIS A 9 18.024 16.188 0.198 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.664 17.752 -1.968 1.00 0.00 H new ATOM 0 HB3 HIS A 9 17.920 18.375 -0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.448 17.166 -1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 9 19.715 15.358 -4.821 1.00 0.00 H new ATOM 0 HE2 HIS A 9 21.603 15.905 -3.175 1.00 0.00 H new