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 -46:sc= 0.00136 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.971 11.669 1.948 1.00 0.00 N ATOM 19 CA CYS A 2 12.318 11.519 2.557 1.00 0.00 C ATOM 20 C CYS A 2 12.910 10.067 2.509 1.00 0.00 C ATOM 21 O CYS A 2 13.014 9.370 3.523 1.00 0.00 O ATOM 22 CB CYS A 2 12.159 12.151 3.957 1.00 0.00 C ATOM 23 SG CYS A 2 13.729 12.064 4.835 1.00 0.00 S ATOM 0 HA CYS A 2 13.094 12.029 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.838 13.189 3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.386 11.627 4.519 1.00 0.00 H new ATOM 0 HG CYS A 2 14.233 10.873 4.705 1.00 0.00 H new ATOM 28 N CYS A 3 13.344 9.627 1.316 1.00 0.00 N ATOM 29 CA CYS A 3 13.894 8.256 1.107 1.00 0.00 C ATOM 30 C CYS A 3 15.381 7.953 1.523 1.00 0.00 C ATOM 31 O CYS A 3 15.736 6.776 1.640 1.00 0.00 O ATOM 32 CB CYS A 3 13.601 7.894 -0.363 1.00 0.00 C ATOM 33 SG CYS A 3 14.678 8.761 -1.526 1.00 0.00 S ATOM 0 H CYS A 3 13.329 10.197 0.470 1.00 0.00 H new ATOM 0 HA CYS A 3 13.388 7.612 1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.719 6.819 -0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.562 8.132 -0.591 1.00 0.00 H new ATOM 38 N GLY A 4 16.241 8.964 1.751 1.00 0.00 N ATOM 39 CA GLY A 4 17.627 8.762 2.276 1.00 0.00 C ATOM 40 C GLY A 4 18.780 9.005 1.282 1.00 0.00 C ATOM 41 O GLY A 4 19.591 9.915 1.466 1.00 0.00 O ATOM 0 H GLY A 4 16.007 9.942 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.768 9.423 3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.706 7.740 2.647 1.00 0.00 H new ATOM 45 N TYR A 5 18.849 8.183 0.233 1.00 0.00 N ATOM 46 CA TYR A 5 19.756 8.401 -0.933 1.00 0.00 C ATOM 47 C TYR A 5 19.564 9.766 -1.691 1.00 0.00 C ATOM 48 O TYR A 5 18.503 10.398 -1.626 1.00 0.00 O ATOM 49 CB TYR A 5 19.652 7.153 -1.862 1.00 0.00 C ATOM 50 CG TYR A 5 18.279 6.840 -2.490 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.374 6.027 -1.799 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.904 7.395 -3.718 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.104 5.794 -2.316 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.635 7.149 -4.239 1.00 0.00 C ATOM 55 CZ TYR A 5 15.732 6.361 -3.531 1.00 0.00 C ATOM 56 OH TYR A 5 14.457 6.202 -4.004 1.00 0.00 O ATOM 0 H TYR A 5 18.281 7.339 0.153 1.00 0.00 H new ATOM 0 HA TYR A 5 20.773 8.501 -0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.371 7.277 -2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.965 6.281 -1.288 1.00 0.00 H new ATOM 0 HD1 TYR A 5 17.663 5.578 -0.860 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.599 8.016 -4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.406 5.173 -1.774 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.352 7.570 -5.193 1.00 0.00 H new ATOM 0 HH TYR A 5 14.367 6.663 -4.864 1.00 0.00 H new ATOM 66 N LYS A 6 20.595 10.228 -2.418 1.00 0.00 N ATOM 67 CA LYS A 6 20.653 11.623 -2.961 1.00 0.00 C ATOM 68 C LYS A 6 19.847 11.879 -4.294 1.00 0.00 C ATOM 69 O LYS A 6 20.311 12.540 -5.227 1.00 0.00 O ATOM 70 CB LYS A 6 22.154 12.038 -3.061 1.00 0.00 C ATOM 71 CG LYS A 6 23.095 11.892 -1.836 1.00 0.00 C ATOM 72 CD LYS A 6 22.818 12.821 -0.641 1.00 0.00 C ATOM 73 CE LYS A 6 21.798 12.277 0.374 1.00 0.00 C ATOM 74 NZ LYS A 6 21.793 13.173 1.543 1.00 0.00 N ATOM 0 H LYS A 6 21.411 9.663 -2.652 1.00 0.00 H new ATOM 0 HA LYS A 6 20.124 12.269 -2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.594 11.461 -3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.179 13.085 -3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 6 23.041 10.861 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.118 12.062 -2.170 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.758 13.014 -0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.459 13.779 -1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.805 12.229 -0.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 22.062 11.263 0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 21.109 12.824 2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.742 13.196 1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.524 14.132 1.244 1.00 0.00 H new ATOM 87 N LEU A 7 18.608 11.384 -4.368 1.00 0.00 N ATOM 88 CA LEU A 7 17.480 12.071 -5.068 1.00 0.00 C ATOM 89 C LEU A 7 16.483 12.789 -4.082 1.00 0.00 C ATOM 90 O LEU A 7 15.907 13.819 -4.445 1.00 0.00 O ATOM 91 CB LEU A 7 16.750 11.037 -5.975 1.00 0.00 C ATOM 92 CG LEU A 7 17.499 10.610 -7.266 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.825 9.381 -7.892 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.534 11.742 -8.308 1.00 0.00 C ATOM 0 H LEU A 7 18.342 10.493 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 7 17.896 12.871 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.550 10.144 -5.384 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.784 11.453 -6.261 1.00 0.00 H new ATOM 0 HG LEU A 7 18.523 10.371 -6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.361 9.093 -8.796 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.843 8.555 -7.181 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.792 9.621 -8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.067 11.403 -9.196 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.515 12.018 -8.580 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.045 12.608 -7.887 1.00 0.00 H new ATOM 106 N CYS A 8 16.278 12.279 -2.851 1.00 0.00 N ATOM 107 CA CYS A 8 15.474 12.946 -1.803 1.00 0.00 C ATOM 108 C CYS A 8 16.322 13.980 -0.989 1.00 0.00 C ATOM 109 O CYS A 8 17.125 13.600 -0.128 1.00 0.00 O ATOM 110 CB CYS A 8 14.934 11.801 -0.921 1.00 0.00 C ATOM 111 SG CYS A 8 14.007 10.605 -1.903 1.00 0.00 S ATOM 0 H CYS A 8 16.668 11.385 -2.552 1.00 0.00 H new ATOM 0 HA CYS A 8 14.661 13.535 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.764 11.301 -0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.292 12.211 -0.141 1.00 0.00 H new ATOM 116 N HIS A 9 16.147 15.283 -1.245 1.00 0.00 N ATOM 117 CA HIS A 9 17.005 16.355 -0.656 1.00 0.00 C ATOM 118 C HIS A 9 16.352 17.044 0.601 1.00 0.00 C ATOM 119 O HIS A 9 16.836 16.745 1.701 1.00 0.00 O ATOM 120 CB HIS A 9 17.558 17.263 -1.791 1.00 0.00 C ATOM 121 CG HIS A 9 18.631 16.592 -2.648 1.00 0.00 C ATOM 122 ND1 HIS A 9 18.385 16.018 -3.888 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.965 16.392 -2.260 1.00 0.00 C ATOM 124 CE1 HIS A 9 19.637 15.521 -4.149 1.00 0.00 C ATOM 125 NE2 HIS A 9 20.639 15.688 -3.235 1.00 0.00 N ATOM 0 H HIS A 9 15.415 15.637 -1.861 1.00 0.00 H new ATOM 0 HA HIS A 9 17.896 15.927 -0.197 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.732 17.570 -2.433 1.00 0.00 H new ATOM 0 HB3 HIS A 9 17.973 18.169 -1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.399 16.739 -1.334 1.00 0.00 H new ATOM 0 HE1 HIS A 9 19.830 14.999 -5.075 1.00 0.00 H new ATOM 0 HE2 HIS A 9 21.611 15.379 -3.266 1.00 0.00 H new