USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 44 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0731) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0142 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -2.641 -2.876 1.379 1.00 0.54 N ATOM 24 CA CYS A 2 -2.185 -1.550 1.010 1.00 0.26 C ATOM 25 C CYS A 2 -2.411 -1.351 -0.488 1.00 0.21 C ATOM 26 O CYS A 2 -1.645 -1.855 -1.302 1.00 0.23 O ATOM 27 CB CYS A 2 -0.716 -1.331 1.397 1.00 0.64 C ATOM 28 SG CYS A 2 0.223 -2.557 2.336 1.00 1.29 S ATOM 0 HA CYS A 2 -2.760 -0.805 1.560 1.00 0.26 H new ATOM 0 HB2 CYS A 2 -0.169 -1.160 0.470 1.00 0.64 H new ATOM 0 HB3 CYS A 2 -0.677 -0.402 1.966 1.00 0.64 H new ATOM 33 N TYR A 3 -3.464 -0.621 -0.866 1.00 0.22 N ATOM 34 CA TYR A 3 -3.742 -0.317 -2.262 1.00 0.24 C ATOM 35 C TYR A 3 -2.915 0.899 -2.683 1.00 0.22 C ATOM 36 O TYR A 3 -3.422 2.009 -2.818 1.00 0.32 O ATOM 37 CB TYR A 3 -5.253 -0.106 -2.444 1.00 0.30 C ATOM 38 CG TYR A 3 -5.701 -0.041 -3.892 1.00 0.40 C ATOM 39 CD1 TYR A 3 -6.014 -1.228 -4.583 1.00 1.93 C ATOM 40 CD2 TYR A 3 -5.808 1.199 -4.549 1.00 2.00 C ATOM 41 CE1 TYR A 3 -6.431 -1.174 -5.924 1.00 1.98 C ATOM 42 CE2 TYR A 3 -6.218 1.260 -5.891 1.00 2.08 C ATOM 43 CZ TYR A 3 -6.534 0.069 -6.586 1.00 0.78 C ATOM 44 OH TYR A 3 -6.936 0.106 -7.887 1.00 0.98 O ATOM 0 H TYR A 3 -4.141 -0.228 -0.212 1.00 0.22 H new ATOM 0 HA TYR A 3 -3.454 -1.145 -2.909 1.00 0.24 H new ATOM 0 HB2 TYR A 3 -5.784 -0.917 -1.947 1.00 0.30 H new ATOM 0 HB3 TYR A 3 -5.542 0.818 -1.944 1.00 0.30 H new ATOM 0 HD1 TYR A 3 -5.933 -2.181 -4.081 1.00 1.93 H new ATOM 0 HD2 TYR A 3 -5.573 2.110 -4.018 1.00 2.00 H new ATOM 0 HE1 TYR A 3 -6.673 -2.086 -6.450 1.00 1.98 H new ATOM 0 HE2 TYR A 3 -6.292 2.214 -6.391 1.00 2.08 H new ATOM 0 HH TYR A 3 -6.956 1.036 -8.197 1.00 0.98 H new ATOM 78 N LYS A 5 1.487 2.584 -2.597 1.00 0.18 N ATOM 79 CA LYS A 5 2.749 2.598 -1.849 1.00 0.16 C ATOM 80 C LYS A 5 2.564 2.862 -0.348 1.00 0.20 C ATOM 81 O LYS A 5 3.471 3.276 0.362 1.00 0.48 O ATOM 82 CB LYS A 5 3.733 3.605 -2.470 1.00 0.24 C ATOM 83 CG LYS A 5 3.125 4.964 -2.842 1.00 1.02 C ATOM 84 CD LYS A 5 2.285 5.642 -1.750 1.00 0.28 C ATOM 85 CE LYS A 5 1.395 6.714 -2.371 1.00 0.75 C ATOM 86 NZ LYS A 5 2.183 7.763 -3.049 1.00 0.81 N ATOM 0 HA LYS A 5 3.168 1.595 -1.928 1.00 0.16 H new ATOM 0 HB2 LYS A 5 4.551 3.770 -1.769 1.00 0.24 H new ATOM 0 HB3 LYS A 5 4.166 3.161 -3.366 1.00 0.24 H new ATOM 0 HG2 LYS A 5 3.934 5.638 -3.122 1.00 1.02 H new ATOM 0 HG3 LYS A 5 2.500 4.832 -3.725 1.00 1.02 H new ATOM 0 HD2 LYS A 5 1.672 4.901 -1.237 1.00 0.28 H new ATOM 0 HD3 LYS A 5 2.939 6.089 -1.001 1.00 0.28 H new ATOM 0 HE2 LYS A 5 0.716 6.251 -3.087 1.00 0.75 H new ATOM 0 HE3 LYS A 5 0.779 7.168 -1.595 1.00 0.75 H new ATOM 0 HZ1 LYS A 5 1.559 8.553 -3.308 1.00 0.81 H new ATOM 0 HZ2 LYS A 5 2.928 8.106 -2.409 1.00 0.81 H new ATOM 0 HZ3 LYS A 5 2.618 7.370 -3.908 1.00 0.81 H new ATOM 100 N THR A 6 1.337 2.714 0.136 1.00 0.11 N ATOM 101 CA THR A 6 0.935 2.972 1.501 1.00 0.12 C ATOM 102 C THR A 6 1.685 2.053 2.462 1.00 0.14 C ATOM 103 O THR A 6 2.148 2.501 3.509 1.00 0.30 O ATOM 104 CB THR A 6 -0.590 2.824 1.588 1.00 0.17 C ATOM 105 OG1 THR A 6 -1.028 2.608 2.909 1.00 0.44 O ATOM 106 CG2 THR A 6 -1.100 1.696 0.686 1.00 0.61 C ATOM 0 H THR A 6 0.562 2.395 -0.446 1.00 0.11 H new ATOM 0 HA THR A 6 1.195 3.988 1.799 1.00 0.12 H new ATOM 0 HB THR A 6 -1.007 3.769 1.240 1.00 0.17 H new ATOM 0 HG1 THR A 6 -2.004 2.521 2.920 1.00 0.44 H new ATOM 0 HG21 THR A 6 -2.184 1.621 0.774 1.00 0.61 H new ATOM 0 HG22 THR A 6 -0.834 1.910 -0.349 1.00 0.61 H new ATOM 0 HG23 THR A 6 -0.645 0.753 0.990 1.00 0.61 H new ATOM 114 N CYS A 7 1.852 0.779 2.097 1.00 0.19 N ATOM 115 CA CYS A 7 2.818 -0.058 2.783 1.00 0.22 C ATOM 116 C CYS A 7 3.446 -1.007 1.786 1.00 0.40 C ATOM 117 O CYS A 7 3.625 -2.193 2.050 1.00 0.68 O ATOM 118 CB CYS A 7 2.240 -0.750 4.023 1.00 0.25 C ATOM 119 SG CYS A 7 0.585 -1.512 4.055 1.00 1.33 S ATOM 0 H CYS A 7 1.339 0.319 1.345 1.00 0.19 H new ATOM 0 HA CYS A 7 3.608 0.573 3.190 1.00 0.22 H new ATOM 0 HB2 CYS A 7 2.946 -1.534 4.297 1.00 0.25 H new ATOM 0 HB3 CYS A 7 2.256 -0.012 4.825 1.00 0.25 H new ATOM 124 N THR A 8 3.768 -0.448 0.622 1.00 0.23 N ATOM 125 CA THR A 8 4.418 -1.163 -0.458 1.00 0.18 C ATOM 126 C THR A 8 5.453 -0.232 -1.077 1.00 0.23 C ATOM 127 O THR A 8 5.207 0.994 -1.000 1.00 1.75 O ATOM 128 CB THR A 8 3.382 -1.716 -1.454 1.00 0.18 C ATOM 129 OG1 THR A 8 3.091 -0.861 -2.536 1.00 0.24 O ATOM 130 CG2 THR A 8 2.046 -2.077 -0.806 1.00 0.27 C ATOM 131 OXT THR A 8 6.485 -0.750 -1.553 1.00 1.60 O ATOM 0 H THR A 8 3.579 0.531 0.406 1.00 0.23 H new ATOM 0 HA THR A 8 4.942 -2.046 -0.093 1.00 0.18 H new ATOM 0 HB THR A 8 3.882 -2.610 -1.826 1.00 0.18 H new ATOM 0 HG1 THR A 8 2.428 -1.286 -3.120 1.00 0.24 H new ATOM 0 HG21 THR A 8 1.365 -2.460 -1.566 1.00 0.27 H new ATOM 0 HG22 THR A 8 2.206 -2.840 -0.044 1.00 0.27 H new ATOM 0 HG23 THR A 8 1.613 -1.189 -0.345 1.00 0.27 H new