USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N GLY A 2 1.036 0.098 5.109 1.00 0.00 N ATOM 9 CA GLY A 2 1.198 -0.071 3.675 1.00 0.00 C ATOM 10 C GLY A 2 1.710 -1.474 3.343 1.00 0.00 C ATOM 11 O GLY A 2 2.918 -1.703 3.299 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.245 0.100 3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.896 0.674 3.294 1.00 0.00 H new ATOM 15 N SER A 3 0.767 -2.375 3.115 1.00 0.00 N ATOM 16 CA SER A 3 1.108 -3.750 2.789 1.00 0.00 C ATOM 17 C SER A 3 1.854 -3.800 1.454 1.00 0.00 C ATOM 18 O SER A 3 2.887 -4.459 1.341 1.00 0.00 O ATOM 19 CB SER A 3 -0.142 -4.629 2.730 1.00 0.00 C ATOM 20 OG SER A 3 0.144 -5.987 3.053 1.00 0.00 O ATOM 0 H SER A 3 -0.234 -2.180 3.149 1.00 0.00 H new ATOM 0 HA SER A 3 1.755 -4.138 3.576 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.890 -4.242 3.422 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.574 -4.577 1.731 1.00 0.00 H new ATOM 0 HG SER A 3 -0.680 -6.515 3.006 1.00 0.00 H new ATOM 26 N LEU A 4 1.304 -3.095 0.476 1.00 0.00 N ATOM 27 CA LEU A 4 1.904 -3.050 -0.845 1.00 0.00 C ATOM 28 C LEU A 4 3.206 -2.250 -0.783 1.00 0.00 C ATOM 29 O LEU A 4 4.265 -2.749 -1.162 1.00 0.00 O ATOM 30 CB LEU A 4 0.903 -2.516 -1.871 1.00 0.00 C ATOM 31 CG LEU A 4 -0.245 -3.458 -2.242 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.547 -2.680 -2.448 1.00 0.00 C ATOM 33 CD2 LEU A 4 0.114 -4.308 -3.461 1.00 0.00 C ATOM 0 H LEU A 4 0.448 -2.550 0.573 1.00 0.00 H new ATOM 0 HA LEU A 4 2.163 -4.055 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.477 -1.590 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.446 -2.262 -2.781 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.407 -4.143 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.347 -3.372 -2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.808 -2.157 -1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.415 -1.956 -3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.719 -4.968 -3.703 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.319 -3.657 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.998 -4.906 -3.240 1.00 0.00 H new ATOM 45 N TYR A 5 3.087 -1.022 -0.300 1.00 0.00 N ATOM 46 CA TYR A 5 4.241 -0.148 -0.182 1.00 0.00 C ATOM 47 C TYR A 5 4.105 0.780 1.026 1.00 0.00 C ATOM 48 O TYR A 5 4.879 0.685 1.977 1.00 0.00 O ATOM 49 CB TYR A 5 4.263 0.696 -1.459 1.00 0.00 C ATOM 50 CG TYR A 5 3.204 0.295 -2.488 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.864 0.391 -2.171 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.588 -0.163 -3.731 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.866 0.014 -3.140 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.591 -0.540 -4.700 1.00 0.00 C ATOM 55 CZ TYR A 5 1.280 -0.432 -4.357 1.00 0.00 C ATOM 56 OH TYR A 5 0.338 -0.788 -5.271 1.00 0.00 O ATOM 0 H TYR A 5 2.208 -0.612 0.014 1.00 0.00 H new ATOM 0 HA TYR A 5 5.152 -0.731 -0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.118 1.743 -1.193 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.249 0.617 -1.918 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.564 0.748 -1.197 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.637 -0.239 -3.978 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.186 0.084 -2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.878 -0.900 -5.677 1.00 0.00 H new ATOM 0 HH TYR A 5 0.778 -1.086 -6.095 1.00 0.00 H new ATOM 66 N SER A 6 3.114 1.658 0.950 1.00 0.00 N ATOM 67 CA SER A 6 2.867 2.603 2.025 1.00 0.00 C ATOM 68 C SER A 6 1.362 2.773 2.236 1.00 0.00 C ATOM 69 O SER A 6 0.901 2.903 3.369 1.00 0.00 O ATOM 70 CB SER A 6 3.518 3.955 1.731 1.00 0.00 C ATOM 71 OG SER A 6 4.049 4.560 2.907 1.00 0.00 O ATOM 0 H SER A 6 2.473 1.734 0.160 1.00 0.00 H new ATOM 0 HA SER A 6 3.313 2.207 2.937 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.316 3.822 1.000 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.782 4.621 1.281 1.00 0.00 H new ATOM 0 HG SER A 6 4.457 5.420 2.676 1.00 0.00 H new ATOM 77 N PHE A 7 0.637 2.766 1.127 1.00 0.00 N ATOM 78 CA PHE A 7 -0.808 2.919 1.176 1.00 0.00 C ATOM 79 C PHE A 7 -1.470 1.676 1.776 1.00 0.00 C ATOM 80 O PHE A 7 -2.343 1.788 2.635 1.00 0.00 O ATOM 81 CB PHE A 7 -1.289 3.092 -0.266 1.00 0.00 C ATOM 82 CG PHE A 7 -0.228 3.662 -1.211 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.420 4.814 -0.891 1.00 0.00 C ATOM 84 CD2 PHE A 7 0.066 3.015 -2.371 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.403 5.343 -1.768 1.00 0.00 C ATOM 86 CE2 PHE A 7 1.050 3.544 -3.247 1.00 0.00 C ATOM 87 CZ PHE A 7 1.697 4.697 -2.928 1.00 0.00 C ATOM 0 H PHE A 7 1.023 2.657 0.189 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.071 3.775 1.798 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.619 2.125 -0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.158 3.750 -0.272 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.187 5.327 0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.449 2.100 -2.625 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.917 6.258 -1.514 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.285 3.030 -4.168 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.444 5.100 -3.596 1.00 0.00 H new ATOM 97 N GLY A 8 -1.029 0.521 1.299 1.00 0.00 N ATOM 98 CA GLY A 8 -1.568 -0.741 1.777 1.00 0.00 C ATOM 99 C GLY A 8 -2.988 -0.964 1.254 1.00 0.00 C ATOM 100 O GLY A 8 -3.925 -1.119 2.037 1.00 0.00 O ATOM 0 H GLY A 8 -0.305 0.433 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.925 -1.560 1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.573 -0.749 2.867 1.00 0.00 H new ATOM 104 N LEU A 9 -3.105 -0.971 -0.066 1.00 0.00 N ATOM 105 CA LEU A 9 -4.395 -1.173 -0.702 1.00 0.00 C ATOM 106 C LEU A 9 -4.867 -2.606 -0.447 1.00 0.00 C ATOM 107 O LEU A 9 -4.522 -3.519 -1.197 1.00 0.00 O ATOM 108 CB LEU A 9 -4.324 -0.803 -2.185 1.00 0.00 C ATOM 109 CG LEU A 9 -4.413 0.689 -2.510 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.446 1.383 -1.621 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.037 1.353 -2.416 1.00 0.00 C ATOM 0 H LEU A 9 -2.327 -0.840 -0.712 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.142 -0.510 -0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.388 -1.187 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.132 -1.317 -2.706 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.752 0.795 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.489 2.443 -1.873 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.425 0.932 -1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.161 1.270 -0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.128 2.413 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.646 1.238 -1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.356 0.881 -3.124 1.00 0.00 H new