USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=4 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+ -159:sc= -0.0622 (180deg=-0.508) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 35.302 26.943 6.052 1.00 0.00 N ATOM 56 CA ASP A 5 35.723 28.131 5.340 1.00 0.00 C ATOM 57 C ASP A 5 34.769 28.451 4.193 1.00 0.00 C ATOM 58 O ASP A 5 34.191 29.536 4.200 1.00 0.00 O ATOM 59 CB ASP A 5 37.157 28.042 4.828 1.00 0.00 C ATOM 60 CG ASP A 5 38.154 27.839 5.966 1.00 0.00 C ATOM 61 OD1 ASP A 5 38.694 26.723 6.111 1.00 0.00 O ATOM 62 OD2 ASP A 5 38.404 28.818 6.697 1.00 0.00 O ATOM 0 HA ASP A 5 35.694 28.945 6.064 1.00 0.00 H new ATOM 0 HB2 ASP A 5 37.240 27.217 4.121 1.00 0.00 H new ATOM 0 HB3 ASP A 5 37.406 28.954 4.285 1.00 0.00 H new ATOM 67 N VAL A 6 34.624 27.539 3.229 1.00 0.00 N ATOM 68 CA VAL A 6 33.961 27.884 1.987 1.00 0.00 C ATOM 69 C VAL A 6 33.021 26.799 1.494 1.00 0.00 C ATOM 70 O VAL A 6 31.913 27.198 1.153 1.00 0.00 O ATOM 71 CB VAL A 6 34.901 28.290 0.859 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.640 29.589 1.163 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.000 27.244 0.688 1.00 0.00 C ATOM 0 H VAL A 6 34.953 26.575 3.289 1.00 0.00 H new ATOM 0 HA VAL A 6 33.377 28.765 2.254 1.00 0.00 H new ATOM 0 HB VAL A 6 34.273 28.397 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.298 29.837 0.330 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.918 30.393 1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.233 29.467 2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.666 27.545 -0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.569 27.159 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.551 26.280 0.449 1.00 0.00 H new ATOM 83 N TYR A 7 33.432 25.531 1.559 1.00 0.00 N ATOM 84 CA TYR A 7 32.487 24.451 1.398 1.00 0.00 C ATOM 85 C TYR A 7 32.829 23.198 2.195 1.00 0.00 C ATOM 86 O TYR A 7 34.003 22.957 2.484 1.00 0.00 O ATOM 87 CB TYR A 7 32.402 24.171 -0.104 1.00 0.00 C ATOM 88 CG TYR A 7 33.657 24.235 -0.928 1.00 0.00 C ATOM 89 CD1 TYR A 7 34.054 25.348 -1.682 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.545 23.151 -0.869 1.00 0.00 C ATOM 91 CE1 TYR A 7 35.099 25.302 -2.610 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.682 23.176 -1.682 1.00 0.00 C ATOM 93 CZ TYR A 7 35.963 24.195 -2.609 1.00 0.00 C ATOM 94 OH TYR A 7 37.001 24.151 -3.507 1.00 0.00 O ATOM 0 H TYR A 7 34.397 25.241 1.719 1.00 0.00 H new ATOM 0 HA TYR A 7 31.522 24.753 1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 7 31.976 23.176 -0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 7 31.691 24.878 -0.531 1.00 0.00 H new ATOM 0 HD1 TYR A 7 33.530 26.282 -1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.355 22.316 -0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 7 35.240 26.106 -3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.387 22.363 -1.593 1.00 0.00 H new ATOM 0 HH TYR A 7 37.509 23.322 -3.380 1.00 0.00 H new ATOM 104 N CYS A 8 31.855 22.317 2.389 1.00 0.00 N ATOM 105 CA CYS A 8 31.953 20.878 2.560 1.00 0.00 C ATOM 106 C CYS A 8 30.928 20.178 1.671 1.00 0.00 C ATOM 107 O CYS A 8 29.775 20.610 1.671 1.00 0.00 O ATOM 108 CB CYS A 8 31.751 20.644 4.056 1.00 0.00 C ATOM 109 SG CYS A 8 31.359 18.938 4.497 1.00 0.00 S ATOM 0 H CYS A 8 30.884 22.626 2.434 1.00 0.00 H new ATOM 0 HA CYS A 8 32.912 20.461 2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 8 32.656 20.944 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.947 21.291 4.407 1.00 0.00 H new ATOM 0 HG CYS A 8 31.209 18.846 5.785 1.00 0.00 H new ATOM 142 N LYS A 11 28.485 21.849 -1.267 1.00 0.00 N ATOM 143 CA LYS A 11 27.786 23.054 -0.890 1.00 0.00 C ATOM 144 C LYS A 11 28.587 23.971 0.017 1.00 0.00 C ATOM 145 O LYS A 11 29.472 23.564 0.764 1.00 0.00 O ATOM 146 CB LYS A 11 26.465 22.676 -0.226 1.00 0.00 C ATOM 147 CG LYS A 11 26.500 22.383 1.277 1.00 0.00 C ATOM 148 CD LYS A 11 25.178 22.095 1.980 1.00 0.00 C ATOM 149 CE LYS A 11 25.367 21.619 3.420 1.00 0.00 C ATOM 150 NZ LYS A 11 25.938 20.265 3.363 1.00 0.00 N ATOM 0 HA LYS A 11 27.613 23.621 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.756 23.486 -0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.071 21.796 -0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 11 27.156 21.527 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.963 23.236 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.566 22.997 1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.631 21.337 1.420 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.030 22.293 3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.415 21.612 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 25.756 19.774 4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 25.498 19.735 2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.964 20.327 3.204 1.00 0.00 H new ATOM 164 N TYR A 12 28.244 25.253 -0.079 1.00 0.00 N ATOM 165 CA TYR A 12 28.974 26.314 0.588 1.00 0.00 C ATOM 166 C TYR A 12 28.576 26.368 2.058 1.00 0.00 C ATOM 167 O TYR A 12 27.391 26.438 2.393 1.00 0.00 O ATOM 168 CB TYR A 12 28.656 27.690 0.011 1.00 0.00 C ATOM 169 CG TYR A 12 29.612 28.242 -1.014 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.012 27.429 -2.081 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.187 29.500 -0.786 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.109 27.853 -2.836 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.253 29.915 -1.589 1.00 0.00 C ATOM 174 CZ TYR A 12 31.727 29.106 -2.645 1.00 0.00 C ATOM 175 OH TYR A 12 32.705 29.524 -3.497 1.00 0.00 O ATOM 0 H TYR A 12 27.448 25.581 -0.625 1.00 0.00 H new ATOM 0 HA TYR A 12 30.032 26.090 0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 12 27.665 27.647 -0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.600 28.399 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 12 29.493 26.510 -2.312 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.812 30.140 -0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 12 31.500 27.194 -3.597 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.722 30.869 -1.399 1.00 0.00 H new ATOM 0 HH TYR A 12 33.022 30.410 -3.222 1.00 0.00 H new