USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 55 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 Set 1.1: A 7 TYR OH : rot 180:sc= 0.0781 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 149:sc= 0.868 (180deg=0.361) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.280 3.399 0.841 1.00 0.00 N ATOM 41 CA CYS A 4 -2.899 2.512 -0.128 1.00 0.00 C ATOM 42 C CYS A 4 -2.273 1.121 -0.057 1.00 0.00 C ATOM 43 O CYS A 4 -1.098 0.937 -0.374 1.00 0.00 O ATOM 44 CB CYS A 4 -2.764 3.101 -1.538 1.00 0.00 C ATOM 45 SG CYS A 4 -3.508 4.758 -1.716 1.00 0.00 S ATOM 0 HA CYS A 4 -3.959 2.416 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.707 3.157 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.233 2.423 -2.252 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.346 5.178 -2.936 1.00 0.00 H new ATOM 50 N CYS A 5 -3.055 0.143 0.371 1.00 0.00 N ATOM 51 CA CYS A 5 -2.567 -1.224 0.485 1.00 0.00 C ATOM 52 C CYS A 5 -3.053 -2.062 -0.693 1.00 0.00 C ATOM 53 O CYS A 5 -4.217 -1.982 -1.082 1.00 0.00 O ATOM 54 CB CYS A 5 -3.017 -1.841 1.811 1.00 0.00 C ATOM 55 SG CYS A 5 -2.463 -0.919 3.286 1.00 0.00 S ATOM 0 H CYS A 5 -4.029 0.269 0.645 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.477 -1.208 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.105 -1.902 1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.640 -2.862 1.871 1.00 0.00 H new ATOM 60 N GLY A 6 -2.151 -2.848 -1.268 1.00 0.00 N ATOM 61 CA GLY A 6 -2.498 -3.673 -2.406 1.00 0.00 C ATOM 62 C GLY A 6 -2.290 -5.155 -2.154 1.00 0.00 C ATOM 63 O GLY A 6 -2.858 -5.721 -1.219 1.00 0.00 O ATOM 0 H GLY A 6 -1.181 -2.928 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.541 -3.498 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.898 -3.369 -3.264 1.00 0.00 H new ATOM 67 N TYR A 7 -1.480 -5.781 -3.003 1.00 0.00 N ATOM 68 CA TYR A 7 -1.188 -7.206 -2.912 1.00 0.00 C ATOM 69 C TYR A 7 -0.260 -7.519 -1.739 1.00 0.00 C ATOM 70 O TYR A 7 0.897 -7.901 -1.922 1.00 0.00 O ATOM 71 CB TYR A 7 -0.581 -7.722 -4.225 1.00 0.00 C ATOM 72 CG TYR A 7 -0.304 -9.211 -4.211 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.299 -10.117 -3.861 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.958 -9.708 -4.517 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.044 -11.473 -3.819 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.220 -11.063 -4.469 1.00 0.00 C ATOM 77 CZ TYR A 7 0.216 -11.941 -4.122 1.00 0.00 C ATOM 78 OH TYR A 7 0.480 -13.289 -4.052 1.00 0.00 O ATOM 0 H TYR A 7 -1.007 -5.312 -3.775 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.133 -7.721 -2.736 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.260 -7.493 -5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.349 -7.188 -4.422 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.287 -9.754 -3.618 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.745 -9.024 -4.797 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.829 -12.164 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.207 -11.433 -4.702 1.00 0.00 H new ATOM 0 HH TYR A 7 1.415 -13.452 -4.297 1.00 0.00 H new ATOM 88 N LYS A 8 -0.792 -7.352 -0.540 1.00 0.00 N ATOM 89 CA LYS A 8 -0.056 -7.617 0.701 1.00 0.00 C ATOM 90 C LYS A 8 1.105 -6.644 0.870 1.00 0.00 C ATOM 91 O LYS A 8 2.198 -7.023 1.287 1.00 0.00 O ATOM 92 CB LYS A 8 0.461 -9.063 0.731 1.00 0.00 C ATOM 93 CG LYS A 8 -0.637 -10.114 0.667 1.00 0.00 C ATOM 94 CD LYS A 8 -0.325 -11.188 -0.367 1.00 0.00 C ATOM 95 CE LYS A 8 0.998 -11.885 -0.083 1.00 0.00 C ATOM 96 NZ LYS A 8 1.350 -12.874 -1.142 1.00 0.00 N ATOM 0 H LYS A 8 -1.748 -7.028 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.748 -7.475 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.142 -9.212 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.040 -9.212 1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.757 -10.576 1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.585 -9.636 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.128 -11.925 -0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.292 -10.738 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.790 -11.140 -0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.941 -12.391 0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.384 -12.933 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.971 -13.808 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.940 -12.572 -2.049 1.00 0.00 H new ATOM 110 N LEU A 9 0.849 -5.386 0.550 1.00 0.00 N ATOM 111 CA LEU A 9 1.848 -4.338 0.665 1.00 0.00 C ATOM 112 C LEU A 9 1.156 -2.988 0.739 1.00 0.00 C ATOM 113 O LEU A 9 0.197 -2.738 0.012 1.00 0.00 O ATOM 114 CB LEU A 9 2.840 -4.397 -0.512 1.00 0.00 C ATOM 115 CG LEU A 9 2.220 -4.436 -1.916 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.028 -3.031 -2.472 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.085 -5.266 -2.854 1.00 0.00 C ATOM 0 H LEU A 9 -0.055 -5.064 0.204 1.00 0.00 H new ATOM 0 HA LEU A 9 2.423 -4.486 1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.497 -3.529 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.466 -5.280 -0.389 1.00 0.00 H new ATOM 0 HG LEU A 9 1.238 -4.903 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.587 -3.091 -3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.366 -2.467 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.993 -2.528 -2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.633 -5.284 -3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.080 -4.825 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.163 -6.284 -2.472 1.00 0.00 H new ATOM 129 N CYS A 10 1.614 -2.133 1.633 1.00 0.00 N ATOM 130 CA CYS A 10 1.005 -0.825 1.800 1.00 0.00 C ATOM 131 C CYS A 10 1.960 0.282 1.368 1.00 0.00 C ATOM 132 O CYS A 10 3.137 0.286 1.727 1.00 0.00 O ATOM 133 CB CYS A 10 0.567 -0.628 3.252 1.00 0.00 C ATOM 134 SG CYS A 10 -0.710 -1.808 3.805 1.00 0.00 S ATOM 0 H CYS A 10 2.402 -2.318 2.253 1.00 0.00 H new ATOM 0 HA CYS A 10 0.124 -0.772 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.439 -0.721 3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.187 0.386 3.372 1.00 0.00 H new ATOM 139 N HIS A 11 1.437 1.211 0.585 1.00 0.00 N ATOM 140 CA HIS A 11 2.211 2.332 0.074 1.00 0.00 C ATOM 141 C HIS A 11 1.261 3.458 -0.312 1.00 0.00 C ATOM 142 O HIS A 11 0.309 3.227 -1.048 1.00 0.00 O ATOM 143 CB HIS A 11 3.027 1.885 -1.149 1.00 0.00 C ATOM 144 CG HIS A 11 3.870 2.964 -1.762 1.00 0.00 C ATOM 145 ND1 HIS A 11 4.970 3.515 -1.135 1.00 0.00 N ATOM 146 CD2 HIS A 11 3.764 3.597 -2.956 1.00 0.00 C ATOM 147 CE1 HIS A 11 5.500 4.440 -1.915 1.00 0.00 C ATOM 148 NE2 HIS A 11 4.789 4.508 -3.023 1.00 0.00 N ATOM 0 H HIS A 11 0.462 1.210 0.285 1.00 0.00 H new ATOM 0 HA HIS A 11 2.898 2.686 0.842 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.674 1.058 -0.856 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.343 1.502 -1.906 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.014 3.418 -3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.369 5.039 -1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.971 5.137 -3.805 1.00 0.00 H new