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 0.920 -0.316 4.860 1.00 0.00 N ATOM 9 CA GLY A 2 1.704 -0.239 3.639 1.00 0.00 C ATOM 10 C GLY A 2 2.122 -1.634 3.168 1.00 0.00 C ATOM 11 O GLY A 2 3.303 -1.885 2.934 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.122 0.253 2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.590 0.372 3.809 1.00 0.00 H new ATOM 15 N SER A 3 1.130 -2.504 3.044 1.00 0.00 N ATOM 16 CA SER A 3 1.381 -3.866 2.605 1.00 0.00 C ATOM 17 C SER A 3 1.918 -3.864 1.173 1.00 0.00 C ATOM 18 O SER A 3 2.903 -4.538 0.874 1.00 0.00 O ATOM 19 CB SER A 3 0.111 -4.715 2.694 1.00 0.00 C ATOM 20 OG SER A 3 0.292 -6.008 2.123 1.00 0.00 O ATOM 0 H SER A 3 0.152 -2.292 3.240 1.00 0.00 H new ATOM 0 HA SER A 3 2.128 -4.306 3.265 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.184 -4.818 3.738 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.704 -4.203 2.182 1.00 0.00 H new ATOM 0 HG SER A 3 -0.540 -6.519 2.201 1.00 0.00 H new ATOM 26 N LEU A 4 1.248 -3.100 0.323 1.00 0.00 N ATOM 27 CA LEU A 4 1.645 -3.001 -1.070 1.00 0.00 C ATOM 28 C LEU A 4 2.964 -2.233 -1.167 1.00 0.00 C ATOM 29 O LEU A 4 3.940 -2.733 -1.724 1.00 0.00 O ATOM 30 CB LEU A 4 0.518 -2.395 -1.909 1.00 0.00 C ATOM 31 CG LEU A 4 -0.699 -3.293 -2.145 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.994 -2.480 -2.116 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.549 -4.088 -3.444 1.00 0.00 C ATOM 0 H LEU A 4 0.431 -2.543 0.573 1.00 0.00 H new ATOM 0 HA LEU A 4 1.821 -3.993 -1.486 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.181 -1.480 -1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.927 -2.108 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.755 -4.015 -1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.843 -3.142 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.099 -1.998 -1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.964 -1.720 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.427 -4.718 -3.588 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.455 -3.399 -4.283 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.342 -4.714 -3.387 1.00 0.00 H new ATOM 45 N TYR A 5 2.952 -1.028 -0.614 1.00 0.00 N ATOM 46 CA TYR A 5 4.135 -0.184 -0.631 1.00 0.00 C ATOM 47 C TYR A 5 4.206 0.684 0.627 1.00 0.00 C ATOM 48 O TYR A 5 5.111 0.525 1.444 1.00 0.00 O ATOM 49 CB TYR A 5 3.990 0.722 -1.855 1.00 0.00 C ATOM 50 CG TYR A 5 2.778 0.395 -2.732 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.504 0.503 -2.213 1.00 0.00 C ATOM 52 CD2 TYR A 5 2.961 -0.007 -4.038 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.363 0.196 -3.037 1.00 0.00 C ATOM 54 CE2 TYR A 5 1.820 -0.314 -4.862 1.00 0.00 C ATOM 55 CZ TYR A 5 0.578 -0.197 -4.321 1.00 0.00 C ATOM 56 OH TYR A 5 -0.498 -0.488 -5.100 1.00 0.00 O ATOM 0 H TYR A 5 2.141 -0.616 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 5 5.040 -0.791 -0.666 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.915 1.757 -1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.894 0.646 -2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.362 0.818 -1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.959 -0.092 -4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.640 0.276 -2.644 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.948 -0.630 -5.887 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.193 -0.753 -5.993 1.00 0.00 H new ATOM 66 N SER A 6 3.241 1.584 0.740 1.00 0.00 N ATOM 67 CA SER A 6 3.183 2.479 1.884 1.00 0.00 C ATOM 68 C SER A 6 1.730 2.669 2.326 1.00 0.00 C ATOM 69 O SER A 6 1.447 2.752 3.520 1.00 0.00 O ATOM 70 CB SER A 6 3.820 3.832 1.558 1.00 0.00 C ATOM 71 OG SER A 6 4.178 4.550 2.735 1.00 0.00 O ATOM 0 H SER A 6 2.493 1.713 0.059 1.00 0.00 H new ATOM 0 HA SER A 6 3.749 2.029 2.700 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.707 3.677 0.944 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.124 4.428 0.967 1.00 0.00 H new ATOM 0 HG SER A 6 4.583 5.407 2.485 1.00 0.00 H new ATOM 77 N PHE A 7 0.849 2.734 1.339 1.00 0.00 N ATOM 78 CA PHE A 7 -0.567 2.913 1.613 1.00 0.00 C ATOM 79 C PHE A 7 -1.167 1.656 2.246 1.00 0.00 C ATOM 80 O PHE A 7 -1.899 1.741 3.231 1.00 0.00 O ATOM 81 CB PHE A 7 -1.252 3.169 0.268 1.00 0.00 C ATOM 82 CG PHE A 7 -0.330 3.763 -0.798 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.389 4.885 -0.525 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.229 3.171 -2.018 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.246 5.437 -1.514 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.627 3.723 -3.006 1.00 0.00 C ATOM 87 CZ PHE A 7 1.347 4.844 -2.734 1.00 0.00 C ATOM 0 H PHE A 7 1.087 2.666 0.350 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.710 3.740 2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.662 2.230 -0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.093 3.845 0.423 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.308 5.356 0.444 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.800 2.281 -2.235 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.817 6.327 -1.297 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.707 3.252 -3.975 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.999 5.263 -3.486 1.00 0.00 H new ATOM 97 N GLY A 8 -0.834 0.518 1.654 1.00 0.00 N ATOM 98 CA GLY A 8 -1.332 -0.755 2.148 1.00 0.00 C ATOM 99 C GLY A 8 -2.820 -0.922 1.835 1.00 0.00 C ATOM 100 O GLY A 8 -3.633 -1.098 2.741 1.00 0.00 O ATOM 0 H GLY A 8 -0.226 0.451 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.768 -1.570 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.174 -0.818 3.225 1.00 0.00 H new ATOM 104 N LEU A 9 -3.131 -0.861 0.548 1.00 0.00 N ATOM 105 CA LEU A 9 -4.507 -1.003 0.103 1.00 0.00 C ATOM 106 C LEU A 9 -4.975 -2.437 0.360 1.00 0.00 C ATOM 107 O LEU A 9 -5.384 -2.772 1.471 1.00 0.00 O ATOM 108 CB LEU A 9 -4.648 -0.561 -1.354 1.00 0.00 C ATOM 109 CG LEU A 9 -4.741 0.947 -1.591 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.612 1.617 -0.526 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.350 1.578 -1.674 1.00 0.00 C ATOM 0 H LEU A 9 -2.454 -0.715 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.162 -0.346 0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.795 -0.945 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.539 -1.030 -1.771 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.225 1.111 -2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.661 2.689 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.617 1.196 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.179 1.444 0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.446 2.650 -1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.815 1.404 -0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.796 1.129 -2.498 1.00 0.00 H new