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 34.639 28.370 6.607 1.00 0.00 N ATOM 56 CA ASP A 5 34.298 29.231 5.501 1.00 0.00 C ATOM 57 C ASP A 5 34.304 28.516 4.168 1.00 0.00 C ATOM 58 O ASP A 5 33.938 29.145 3.174 1.00 0.00 O ATOM 59 CB ASP A 5 35.183 30.483 5.482 1.00 0.00 C ATOM 60 CG ASP A 5 36.650 30.184 5.240 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.189 29.057 5.297 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.333 31.228 5.184 1.00 0.00 O ATOM 0 HA ASP A 5 33.268 29.550 5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 5 34.825 31.159 4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.079 31.006 6.433 1.00 0.00 H new ATOM 67 N VAL A 6 34.564 27.208 4.179 1.00 0.00 N ATOM 68 CA VAL A 6 34.737 26.408 2.984 1.00 0.00 C ATOM 69 C VAL A 6 33.506 25.656 2.508 1.00 0.00 C ATOM 70 O VAL A 6 32.354 25.953 2.843 1.00 0.00 O ATOM 71 CB VAL A 6 35.890 25.403 3.101 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.217 26.142 2.958 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.712 24.440 4.266 1.00 0.00 C ATOM 0 H VAL A 6 34.661 26.672 5.041 1.00 0.00 H new ATOM 0 HA VAL A 6 34.964 27.168 2.236 1.00 0.00 H new ATOM 0 HB VAL A 6 35.888 24.697 2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.040 25.432 3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.257 26.633 1.985 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.303 26.890 3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.556 23.752 4.301 1.00 0.00 H new ATOM 0 HG22 VAL A 6 35.663 25.002 5.199 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.789 23.876 4.134 1.00 0.00 H new ATOM 83 N TYR A 7 33.630 24.719 1.577 1.00 0.00 N ATOM 84 CA TYR A 7 32.640 23.805 1.028 1.00 0.00 C ATOM 85 C TYR A 7 32.585 22.497 1.804 1.00 0.00 C ATOM 86 O TYR A 7 33.511 21.873 2.313 1.00 0.00 O ATOM 87 CB TYR A 7 32.946 23.508 -0.434 1.00 0.00 C ATOM 88 CG TYR A 7 34.410 23.250 -0.696 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.248 24.368 -0.821 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.924 21.975 -0.942 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.628 24.274 -1.046 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.283 21.845 -1.233 1.00 0.00 C ATOM 93 CZ TYR A 7 37.136 22.966 -1.194 1.00 0.00 C ATOM 94 OH TYR A 7 38.449 22.769 -1.504 1.00 0.00 O ATOM 0 H TYR A 7 34.537 24.565 1.137 1.00 0.00 H new ATOM 0 HA TYR A 7 31.670 24.294 1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.369 22.639 -0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.617 24.349 -1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 7 34.807 25.351 -0.740 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.283 21.107 -0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.262 25.147 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.685 20.876 -1.490 1.00 0.00 H new ATOM 0 HH TYR A 7 38.630 21.808 -1.567 1.00 0.00 H new ATOM 104 N CYS A 8 31.328 22.057 1.897 1.00 0.00 N ATOM 105 CA CYS A 8 30.916 20.770 2.417 1.00 0.00 C ATOM 106 C CYS A 8 29.806 20.298 1.489 1.00 0.00 C ATOM 107 O CYS A 8 28.895 21.046 1.140 1.00 0.00 O ATOM 108 CB CYS A 8 30.312 21.008 3.793 1.00 0.00 C ATOM 109 SG CYS A 8 29.615 19.490 4.499 1.00 0.00 S ATOM 0 H CYS A 8 30.537 22.625 1.594 1.00 0.00 H new ATOM 0 HA CYS A 8 31.736 20.054 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.077 21.401 4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.532 21.766 3.721 1.00 0.00 H new ATOM 0 HG CYS A 8 29.116 19.746 5.672 1.00 0.00 H new ATOM 142 N LYS A 11 28.709 22.216 -1.861 1.00 0.00 N ATOM 143 CA LYS A 11 28.338 23.603 -1.640 1.00 0.00 C ATOM 144 C LYS A 11 29.208 24.369 -0.656 1.00 0.00 C ATOM 145 O LYS A 11 29.731 23.685 0.230 1.00 0.00 O ATOM 146 CB LYS A 11 26.832 23.623 -1.373 1.00 0.00 C ATOM 147 CG LYS A 11 26.023 23.546 -2.665 1.00 0.00 C ATOM 148 CD LYS A 11 24.553 23.194 -2.437 1.00 0.00 C ATOM 149 CE LYS A 11 23.587 23.700 -3.504 1.00 0.00 C ATOM 150 NZ LYS A 11 22.896 24.952 -3.154 1.00 0.00 N ATOM 0 HA LYS A 11 28.548 24.188 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.567 22.785 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.571 24.534 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.084 24.504 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.470 22.800 -3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.462 22.110 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.246 23.597 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.137 23.850 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.841 22.929 -3.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.260 25.226 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.342 24.811 -2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.597 25.704 -2.999 1.00 0.00 H new ATOM 164 N TYR A 12 29.177 25.695 -0.699 1.00 0.00 N ATOM 165 CA TYR A 12 29.846 26.533 0.272 1.00 0.00 C ATOM 166 C TYR A 12 29.015 26.789 1.519 1.00 0.00 C ATOM 167 O TYR A 12 27.843 27.124 1.357 1.00 0.00 O ATOM 168 CB TYR A 12 30.342 27.811 -0.407 1.00 0.00 C ATOM 169 CG TYR A 12 31.813 27.856 -0.745 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.372 27.191 -1.846 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.621 28.517 0.191 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.754 27.276 -2.045 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.999 28.623 -0.028 1.00 0.00 C ATOM 174 CZ TYR A 12 34.560 27.988 -1.143 1.00 0.00 C ATOM 175 OH TYR A 12 35.908 27.957 -1.374 1.00 0.00 O ATOM 0 H TYR A 12 28.680 26.219 -1.419 1.00 0.00 H new ATOM 0 HA TYR A 12 30.716 25.994 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.774 27.953 -1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.113 28.656 0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.750 26.626 -2.525 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.180 28.944 1.080 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.204 26.791 -2.898 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.621 29.186 0.653 1.00 0.00 H new ATOM 0 HH TYR A 12 36.370 28.484 -0.689 1.00 0.00 H new