USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc=-0.00691 X(o=-0.0069,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.338 11.592 1.542 1.00 0.00 N ATOM 19 CA CYS A 2 12.485 11.673 2.481 1.00 0.00 C ATOM 20 C CYS A 2 13.151 10.290 2.790 1.00 0.00 C ATOM 21 O CYS A 2 12.809 9.608 3.762 1.00 0.00 O ATOM 22 CB CYS A 2 11.900 12.386 3.714 1.00 0.00 C ATOM 23 SG CYS A 2 13.198 12.573 4.952 1.00 0.00 S ATOM 0 HA CYS A 2 13.326 12.222 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.504 13.362 3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.069 11.811 4.123 1.00 0.00 H new ATOM 0 HG CYS A 2 12.716 13.176 5.998 1.00 0.00 H new ATOM 28 N CYS A 3 14.093 9.876 1.929 1.00 0.00 N ATOM 29 CA CYS A 3 14.752 8.542 2.013 1.00 0.00 C ATOM 30 C CYS A 3 16.224 8.491 2.544 1.00 0.00 C ATOM 31 O CYS A 3 16.551 7.583 3.312 1.00 0.00 O ATOM 32 CB CYS A 3 14.611 7.895 0.622 1.00 0.00 C ATOM 33 SG CYS A 3 15.641 8.683 -0.638 1.00 0.00 S ATOM 0 H CYS A 3 14.426 10.447 1.153 1.00 0.00 H new ATOM 0 HA CYS A 3 14.239 7.983 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.876 6.840 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.567 7.942 0.311 1.00 0.00 H new ATOM 38 N GLY A 4 17.128 9.379 2.099 1.00 0.00 N ATOM 39 CA GLY A 4 18.598 9.246 2.340 1.00 0.00 C ATOM 40 C GLY A 4 19.461 9.219 1.063 1.00 0.00 C ATOM 41 O GLY A 4 20.326 10.076 0.893 1.00 0.00 O ATOM 0 H GLY A 4 16.875 10.210 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.926 10.076 2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.779 8.331 2.903 1.00 0.00 H new ATOM 45 N TYR A 5 19.243 8.252 0.160 1.00 0.00 N ATOM 46 CA TYR A 5 19.846 8.259 -1.208 1.00 0.00 C ATOM 47 C TYR A 5 19.480 9.506 -2.092 1.00 0.00 C ATOM 48 O TYR A 5 18.425 10.124 -1.921 1.00 0.00 O ATOM 49 CB TYR A 5 19.558 6.895 -1.898 1.00 0.00 C ATOM 50 CG TYR A 5 18.106 6.610 -2.318 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.634 6.998 -3.576 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.247 5.955 -1.436 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.322 6.711 -3.951 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.933 5.689 -1.806 1.00 0.00 C ATOM 55 CZ TYR A 5 15.475 6.054 -3.064 1.00 0.00 C ATOM 56 OH TYR A 5 14.191 5.744 -3.418 1.00 0.00 O ATOM 0 H TYR A 5 18.650 7.442 0.342 1.00 0.00 H new ATOM 0 HA TYR A 5 20.923 8.375 -1.089 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.186 6.827 -2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.876 6.101 -1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.287 7.521 -4.259 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.603 5.653 -0.462 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.964 6.998 -4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.267 5.197 -1.112 1.00 0.00 H new ATOM 0 HH TYR A 5 13.748 5.286 -2.674 1.00 0.00 H new ATOM 66 N LYS A 6 20.357 9.898 -3.026 1.00 0.00 N ATOM 67 CA LYS A 6 20.396 11.304 -3.547 1.00 0.00 C ATOM 68 C LYS A 6 19.399 11.729 -4.692 1.00 0.00 C ATOM 69 O LYS A 6 19.611 12.748 -5.361 1.00 0.00 O ATOM 70 CB LYS A 6 21.891 11.617 -3.844 1.00 0.00 C ATOM 71 CG LYS A 6 22.894 11.622 -2.659 1.00 0.00 C ATOM 72 CD LYS A 6 22.705 12.777 -1.655 1.00 0.00 C ATOM 73 CE LYS A 6 21.844 12.431 -0.431 1.00 0.00 C ATOM 74 NZ LYS A 6 21.569 13.647 0.353 1.00 0.00 N ATOM 0 H LYS A 6 21.051 9.279 -3.444 1.00 0.00 H new ATOM 0 HA LYS A 6 19.982 11.943 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.244 10.889 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 6 21.937 12.596 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.807 10.676 -2.124 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.907 11.669 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.686 13.105 -1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.251 13.621 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.907 11.976 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 6 22.358 11.697 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.986 13.403 1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.466 14.064 0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.060 14.334 -0.239 1.00 0.00 H new ATOM 87 N LEU A 7 18.233 11.072 -4.804 1.00 0.00 N ATOM 88 CA LEU A 7 16.949 11.786 -5.092 1.00 0.00 C ATOM 89 C LEU A 7 16.386 12.666 -3.912 1.00 0.00 C ATOM 90 O LEU A 7 15.700 13.657 -4.166 1.00 0.00 O ATOM 91 CB LEU A 7 15.864 10.746 -5.510 1.00 0.00 C ATOM 92 CG LEU A 7 16.045 9.978 -6.843 1.00 0.00 C ATOM 93 CD1 LEU A 7 14.886 8.987 -7.040 1.00 0.00 C ATOM 94 CD2 LEU A 7 16.077 10.922 -8.055 1.00 0.00 C ATOM 0 H LEU A 7 18.138 10.061 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 7 17.182 12.485 -5.896 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.788 10.008 -4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.907 11.266 -5.555 1.00 0.00 H new ATOM 0 HG LEU A 7 16.999 9.455 -6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.021 8.451 -7.980 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.872 8.275 -6.215 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.942 9.531 -7.065 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.206 10.339 -8.967 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.141 11.478 -8.108 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.908 11.620 -7.951 1.00 0.00 H new ATOM 106 N CYS A 8 16.628 12.300 -2.641 1.00 0.00 N ATOM 107 CA CYS A 8 16.038 12.954 -1.452 1.00 0.00 C ATOM 108 C CYS A 8 16.945 14.095 -0.890 1.00 0.00 C ATOM 109 O CYS A 8 18.084 13.851 -0.474 1.00 0.00 O ATOM 110 CB CYS A 8 15.849 11.807 -0.435 1.00 0.00 C ATOM 111 SG CYS A 8 14.908 10.457 -1.183 1.00 0.00 S ATOM 0 H CYS A 8 17.250 11.527 -2.403 1.00 0.00 H new ATOM 0 HA CYS A 8 15.098 13.452 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.821 11.442 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.329 12.177 0.448 1.00 0.00 H new ATOM 116 N HIS A 9 16.435 15.336 -0.859 1.00 0.00 N ATOM 117 CA HIS A 9 17.151 16.494 -0.244 1.00 0.00 C ATOM 118 C HIS A 9 16.221 17.175 0.828 1.00 0.00 C ATOM 119 O HIS A 9 16.381 16.798 1.994 1.00 0.00 O ATOM 120 CB HIS A 9 17.838 17.372 -1.331 1.00 0.00 C ATOM 121 CG HIS A 9 19.060 16.739 -1.999 1.00 0.00 C ATOM 122 ND1 HIS A 9 18.996 15.937 -3.135 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.381 16.841 -1.539 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.318 15.583 -3.228 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.221 16.107 -2.349 1.00 0.00 N ATOM 0 H HIS A 9 15.525 15.577 -1.252 1.00 0.00 H new ATOM 0 HA HIS A 9 18.016 16.190 0.346 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.104 17.609 -2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.140 18.316 -0.877 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.694 17.411 -0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 9 20.643 14.893 -3.993 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.233 15.989 -2.304 1.00 0.00 H new