USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 34.531 28.125 6.465 1.00 0.00 N ATOM 56 CA ASP A 5 34.249 29.005 5.349 1.00 0.00 C ATOM 57 C ASP A 5 34.304 28.428 3.943 1.00 0.00 C ATOM 58 O ASP A 5 34.048 29.136 2.980 1.00 0.00 O ATOM 59 CB ASP A 5 35.153 30.234 5.394 1.00 0.00 C ATOM 60 CG ASP A 5 36.649 29.980 5.561 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.216 28.927 5.213 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.296 30.983 5.892 1.00 0.00 O ATOM 0 HA ASP A 5 33.196 29.237 5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.005 30.799 4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.822 30.870 6.215 1.00 0.00 H new ATOM 67 N VAL A 6 34.510 27.101 3.858 1.00 0.00 N ATOM 68 CA VAL A 6 34.554 26.452 2.567 1.00 0.00 C ATOM 69 C VAL A 6 33.415 25.482 2.303 1.00 0.00 C ATOM 70 O VAL A 6 32.385 25.427 2.970 1.00 0.00 O ATOM 71 CB VAL A 6 35.963 25.887 2.373 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.083 26.930 2.305 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.396 24.825 3.376 1.00 0.00 C ATOM 0 H VAL A 6 34.644 26.482 4.658 1.00 0.00 H new ATOM 0 HA VAL A 6 34.369 27.189 1.786 1.00 0.00 H new ATOM 0 HB VAL A 6 35.838 25.421 1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.040 26.427 2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 6 36.902 27.604 1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.104 27.502 3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.409 24.496 3.144 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.372 25.244 4.382 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.717 23.974 3.321 1.00 0.00 H new ATOM 83 N TYR A 7 33.605 24.633 1.284 1.00 0.00 N ATOM 84 CA TYR A 7 32.726 23.610 0.774 1.00 0.00 C ATOM 85 C TYR A 7 32.555 22.417 1.707 1.00 0.00 C ATOM 86 O TYR A 7 33.475 21.806 2.250 1.00 0.00 O ATOM 87 CB TYR A 7 33.229 23.223 -0.619 1.00 0.00 C ATOM 88 CG TYR A 7 34.683 22.835 -0.671 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.584 23.817 -1.082 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.037 21.493 -0.431 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.936 23.452 -1.228 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.349 21.090 -0.691 1.00 0.00 C ATOM 93 CZ TYR A 7 37.258 22.088 -1.077 1.00 0.00 C ATOM 94 OH TYR A 7 38.580 21.751 -1.184 1.00 0.00 O ATOM 0 H TYR A 7 34.474 24.662 0.751 1.00 0.00 H new ATOM 0 HA TYR A 7 31.714 24.009 0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.630 22.391 -0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.065 24.061 -1.297 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.255 24.826 -1.282 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.309 20.790 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.696 24.188 -1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.651 20.057 -0.599 1.00 0.00 H new ATOM 0 HH TYR A 7 38.682 20.784 -1.061 1.00 0.00 H new ATOM 104 N CYS A 8 31.280 22.003 1.726 1.00 0.00 N ATOM 105 CA CYS A 8 30.818 20.785 2.347 1.00 0.00 C ATOM 106 C CYS A 8 29.681 20.160 1.553 1.00 0.00 C ATOM 107 O CYS A 8 28.772 20.902 1.188 1.00 0.00 O ATOM 108 CB CYS A 8 30.252 21.149 3.719 1.00 0.00 C ATOM 109 SG CYS A 8 29.746 19.643 4.596 1.00 0.00 S ATOM 0 H CYS A 8 30.527 22.536 1.290 1.00 0.00 H new ATOM 0 HA CYS A 8 31.651 20.084 2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.002 21.685 4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.399 21.818 3.605 1.00 0.00 H new ATOM 0 HG CYS A 8 29.268 19.960 5.763 1.00 0.00 H new ATOM 142 N LYS A 11 28.423 22.486 -1.724 1.00 0.00 N ATOM 143 CA LYS A 11 28.060 23.859 -1.443 1.00 0.00 C ATOM 144 C LYS A 11 29.008 24.433 -0.407 1.00 0.00 C ATOM 145 O LYS A 11 29.546 23.653 0.391 1.00 0.00 O ATOM 146 CB LYS A 11 26.630 24.002 -0.912 1.00 0.00 C ATOM 147 CG LYS A 11 25.652 23.928 -2.085 1.00 0.00 C ATOM 148 CD LYS A 11 25.639 25.028 -3.138 1.00 0.00 C ATOM 149 CE LYS A 11 24.596 24.832 -4.232 1.00 0.00 C ATOM 150 NZ LYS A 11 23.287 25.454 -3.933 1.00 0.00 N ATOM 0 HA LYS A 11 28.125 24.398 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.415 23.212 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.517 24.950 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.837 22.987 -2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 24.648 23.869 -1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.459 25.984 -2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 11 26.625 25.087 -3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.980 25.247 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.451 23.764 -4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.631 25.279 -4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.898 25.042 -3.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.410 26.479 -3.807 1.00 0.00 H new ATOM 164 N TYR A 12 29.296 25.729 -0.441 1.00 0.00 N ATOM 165 CA TYR A 12 30.081 26.440 0.558 1.00 0.00 C ATOM 166 C TYR A 12 29.156 26.799 1.718 1.00 0.00 C ATOM 167 O TYR A 12 28.156 27.515 1.619 1.00 0.00 O ATOM 168 CB TYR A 12 30.602 27.797 0.104 1.00 0.00 C ATOM 169 CG TYR A 12 31.964 27.728 -0.541 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.158 26.942 -1.684 1.00 0.00 C ATOM 171 CD2 TYR A 12 33.019 28.547 -0.130 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.406 26.823 -2.308 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.289 28.451 -0.713 1.00 0.00 C ATOM 174 CZ TYR A 12 34.462 27.617 -1.837 1.00 0.00 C ATOM 175 OH TYR A 12 35.693 27.592 -2.428 1.00 0.00 O ATOM 0 H TYR A 12 28.976 26.336 -1.196 1.00 0.00 H new ATOM 0 HA TYR A 12 30.915 25.778 0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.895 28.232 -0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.648 28.467 0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.315 26.409 -2.099 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.851 29.270 0.655 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.552 26.138 -3.130 1.00 0.00 H new ATOM 0 HE2 TYR A 12 35.122 29.007 -0.308 1.00 0.00 H new ATOM 0 HH TYR A 12 36.293 28.211 -1.961 1.00 0.00 H new