USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.305 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.036 -2.936 1.092 1.00 0.26 N ATOM 24 CA CYS A 2 -2.206 -1.772 0.826 1.00 0.21 C ATOM 25 C CYS A 2 -2.337 -1.453 -0.657 1.00 0.20 C ATOM 26 O CYS A 2 -1.534 -1.900 -1.469 1.00 0.23 O ATOM 27 CB CYS A 2 -0.752 -2.049 1.234 1.00 0.31 C ATOM 28 SG CYS A 2 -0.494 -2.105 3.030 1.00 0.52 S ATOM 0 HA CYS A 2 -2.530 -0.912 1.412 1.00 0.21 H new ATOM 0 HB2 CYS A 2 -0.437 -2.999 0.801 1.00 0.31 H new ATOM 0 HB3 CYS A 2 -0.111 -1.277 0.808 1.00 0.31 H new ATOM 33 N TYR A 3 -3.399 -0.733 -1.023 1.00 0.22 N ATOM 34 CA TYR A 3 -3.713 -0.447 -2.414 1.00 0.24 C ATOM 35 C TYR A 3 -2.976 0.821 -2.844 1.00 0.22 C ATOM 36 O TYR A 3 -3.561 1.893 -2.979 1.00 0.35 O ATOM 37 CB TYR A 3 -5.235 -0.342 -2.567 1.00 0.35 C ATOM 38 CG TYR A 3 -5.719 -0.252 -4.000 1.00 0.42 C ATOM 39 CD1 TYR A 3 -5.451 -1.301 -4.897 1.00 1.76 C ATOM 40 CD2 TYR A 3 -6.466 0.863 -4.426 1.00 1.59 C ATOM 41 CE1 TYR A 3 -5.929 -1.239 -6.218 1.00 1.82 C ATOM 42 CE2 TYR A 3 -6.955 0.928 -5.741 1.00 1.66 C ATOM 43 CZ TYR A 3 -6.690 -0.129 -6.645 1.00 0.76 C ATOM 44 OH TYR A 3 -7.165 -0.092 -7.920 1.00 0.95 O ATOM 0 H TYR A 3 -4.063 -0.334 -0.359 1.00 0.22 H new ATOM 0 HA TYR A 3 -3.376 -1.249 -3.071 1.00 0.24 H new ATOM 0 HB2 TYR A 3 -5.695 -1.210 -2.095 1.00 0.35 H new ATOM 0 HB3 TYR A 3 -5.582 0.537 -2.024 1.00 0.35 H new ATOM 0 HD1 TYR A 3 -4.877 -2.156 -4.571 1.00 1.76 H new ATOM 0 HD2 TYR A 3 -6.664 1.672 -3.738 1.00 1.59 H new ATOM 0 HE1 TYR A 3 -5.714 -2.042 -6.907 1.00 1.82 H new ATOM 0 HE2 TYR A 3 -7.532 1.783 -6.062 1.00 1.66 H new ATOM 0 HH TYR A 3 -7.670 0.737 -8.057 1.00 0.95 H new ATOM 78 N LYS A 5 1.340 2.674 -2.460 1.00 0.19 N ATOM 79 CA LYS A 5 2.629 2.590 -1.785 1.00 0.15 C ATOM 80 C LYS A 5 2.506 2.658 -0.264 1.00 0.11 C ATOM 81 O LYS A 5 3.500 2.690 0.447 1.00 0.29 O ATOM 82 CB LYS A 5 3.593 3.649 -2.339 1.00 0.23 C ATOM 83 CG LYS A 5 3.569 5.005 -1.624 1.00 0.80 C ATOM 84 CD LYS A 5 2.192 5.664 -1.460 1.00 0.30 C ATOM 85 CE LYS A 5 1.798 6.452 -2.710 1.00 0.58 C ATOM 86 NZ LYS A 5 2.410 7.798 -2.722 1.00 0.89 N ATOM 0 HA LYS A 5 3.048 1.607 -1.998 1.00 0.15 H new ATOM 0 HB2 LYS A 5 4.607 3.252 -2.292 1.00 0.23 H new ATOM 0 HB3 LYS A 5 3.362 3.809 -3.392 1.00 0.23 H new ATOM 0 HG2 LYS A 5 4.007 4.877 -0.634 1.00 0.80 H new ATOM 0 HG3 LYS A 5 4.214 5.692 -2.172 1.00 0.80 H new ATOM 0 HD2 LYS A 5 1.442 4.899 -1.259 1.00 0.30 H new ATOM 0 HD3 LYS A 5 2.206 6.330 -0.597 1.00 0.30 H new ATOM 0 HE2 LYS A 5 2.108 5.903 -3.599 1.00 0.58 H new ATOM 0 HE3 LYS A 5 0.713 6.545 -2.755 1.00 0.58 H new ATOM 0 HZ1 LYS A 5 2.121 8.303 -3.584 1.00 0.89 H new ATOM 0 HZ2 LYS A 5 2.094 8.330 -1.886 1.00 0.89 H new ATOM 0 HZ3 LYS A 5 3.446 7.708 -2.704 1.00 0.89 H new ATOM 100 N THR A 6 1.278 2.713 0.246 1.00 0.10 N ATOM 101 CA THR A 6 0.931 2.886 1.642 1.00 0.13 C ATOM 102 C THR A 6 1.745 1.971 2.563 1.00 0.15 C ATOM 103 O THR A 6 2.144 2.394 3.645 1.00 0.27 O ATOM 104 CB THR A 6 -0.584 2.687 1.759 1.00 0.19 C ATOM 105 OG1 THR A 6 -1.048 2.936 3.063 1.00 0.22 O ATOM 106 CG2 THR A 6 -0.976 1.271 1.343 1.00 0.36 C ATOM 0 H THR A 6 0.452 2.632 -0.347 1.00 0.10 H new ATOM 0 HA THR A 6 1.189 3.889 1.981 1.00 0.13 H new ATOM 0 HB THR A 6 -1.051 3.407 1.087 1.00 0.19 H new ATOM 0 HG1 THR A 6 -2.018 2.800 3.097 1.00 0.22 H new ATOM 0 HG21 THR A 6 -2.056 1.151 1.434 1.00 0.36 H new ATOM 0 HG22 THR A 6 -0.677 1.100 0.309 1.00 0.36 H new ATOM 0 HG23 THR A 6 -0.475 0.550 1.989 1.00 0.36 H new ATOM 114 N CYS A 7 2.035 0.734 2.137 1.00 0.15 N ATOM 115 CA CYS A 7 3.011 -0.091 2.834 1.00 0.19 C ATOM 116 C CYS A 7 3.848 -0.886 1.837 1.00 0.24 C ATOM 117 O CYS A 7 4.309 -1.986 2.137 1.00 0.35 O ATOM 118 CB CYS A 7 2.310 -0.991 3.855 1.00 0.25 C ATOM 119 SG CYS A 7 1.486 -2.516 3.283 1.00 0.56 S ATOM 0 H CYS A 7 1.609 0.293 1.322 1.00 0.15 H new ATOM 0 HA CYS A 7 3.698 0.551 3.385 1.00 0.19 H new ATOM 0 HB2 CYS A 7 3.051 -1.279 4.601 1.00 0.25 H new ATOM 0 HB3 CYS A 7 1.561 -0.386 4.366 1.00 0.25 H new ATOM 124 N THR A 8 4.006 -0.337 0.636 1.00 0.19 N ATOM 125 CA THR A 8 4.618 -1.032 -0.486 1.00 0.23 C ATOM 126 C THR A 8 5.623 -0.116 -1.185 1.00 0.28 C ATOM 127 O THR A 8 6.041 0.876 -0.551 1.00 1.68 O ATOM 128 CB THR A 8 3.529 -1.597 -1.427 1.00 0.24 C ATOM 129 OG1 THR A 8 3.224 -0.729 -2.498 1.00 0.30 O ATOM 130 CG2 THR A 8 2.215 -1.948 -0.722 1.00 0.25 C ATOM 131 OXT THR A 8 5.911 -0.395 -2.370 1.00 1.55 O ATOM 0 H THR A 8 3.709 0.613 0.415 1.00 0.19 H new ATOM 0 HA THR A 8 5.184 -1.893 -0.130 1.00 0.23 H new ATOM 0 HB THR A 8 3.980 -2.514 -1.806 1.00 0.24 H new ATOM 0 HG1 THR A 8 2.533 -1.135 -3.061 1.00 0.30 H new ATOM 0 HG21 THR A 8 1.504 -2.337 -1.451 1.00 0.25 H new ATOM 0 HG22 THR A 8 2.402 -2.703 0.042 1.00 0.25 H new ATOM 0 HG23 THR A 8 1.803 -1.054 -0.255 1.00 0.25 H new