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 0.795 -0.125 4.813 1.00 0.00 N ATOM 9 CA GLY A 2 1.601 -0.079 3.606 1.00 0.00 C ATOM 10 C GLY A 2 2.076 -1.478 3.208 1.00 0.00 C ATOM 11 O GLY A 2 3.273 -1.708 3.045 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.020 0.356 2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.463 0.570 3.765 1.00 0.00 H new ATOM 15 N SER A 3 1.112 -2.377 3.065 1.00 0.00 N ATOM 16 CA SER A 3 1.416 -3.747 2.691 1.00 0.00 C ATOM 17 C SER A 3 2.027 -3.782 1.288 1.00 0.00 C ATOM 18 O SER A 3 3.043 -4.442 1.067 1.00 0.00 O ATOM 19 CB SER A 3 0.163 -4.623 2.745 1.00 0.00 C ATOM 20 OG SER A 3 0.390 -5.914 2.187 1.00 0.00 O ATOM 0 H SER A 3 0.120 -2.182 3.202 1.00 0.00 H new ATOM 0 HA SER A 3 2.137 -4.145 3.405 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.162 -4.728 3.780 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.646 -4.132 2.205 1.00 0.00 H new ATOM 0 HG SER A 3 -0.433 -6.443 2.242 1.00 0.00 H new ATOM 26 N LEU A 4 1.384 -3.066 0.379 1.00 0.00 N ATOM 27 CA LEU A 4 1.853 -3.007 -0.995 1.00 0.00 C ATOM 28 C LEU A 4 3.156 -2.209 -1.052 1.00 0.00 C ATOM 29 O LEU A 4 4.171 -2.704 -1.540 1.00 0.00 O ATOM 30 CB LEU A 4 0.756 -2.460 -1.913 1.00 0.00 C ATOM 31 CG LEU A 4 -0.425 -3.396 -2.178 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.739 -2.616 -2.247 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.188 -4.233 -3.438 1.00 0.00 C ATOM 0 H LEU A 4 0.542 -2.522 0.566 1.00 0.00 H new ATOM 0 HA LEU A 4 2.076 -4.008 -1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.372 -1.537 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.208 -2.197 -2.870 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.506 -4.089 -1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.562 -3.305 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.907 -2.102 -1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.686 -1.884 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.042 -4.890 -3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.066 -3.572 -4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.713 -4.834 -3.312 1.00 0.00 H new ATOM 45 N TYR A 5 3.087 -0.986 -0.546 1.00 0.00 N ATOM 46 CA TYR A 5 4.249 -0.114 -0.534 1.00 0.00 C ATOM 47 C TYR A 5 4.234 0.801 0.693 1.00 0.00 C ATOM 48 O TYR A 5 5.099 0.694 1.562 1.00 0.00 O ATOM 49 CB TYR A 5 4.147 0.743 -1.796 1.00 0.00 C ATOM 50 CG TYR A 5 2.992 0.356 -2.720 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.688 0.449 -2.273 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.250 -0.089 -4.001 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.601 0.084 -3.144 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.162 -0.454 -4.871 1.00 0.00 C ATOM 55 CZ TYR A 5 0.891 -0.349 -4.399 1.00 0.00 C ATOM 56 OH TYR A 5 -0.136 -0.694 -5.220 1.00 0.00 O ATOM 0 H TYR A 5 2.244 -0.579 -0.141 1.00 0.00 H new ATOM 0 HA TYR A 5 5.168 -0.699 -0.500 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.032 1.787 -1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.083 0.668 -2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.484 0.795 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.269 -0.164 -4.351 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.423 0.153 -2.807 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.351 -0.803 -5.875 1.00 0.00 H new ATOM 0 HH TYR A 5 0.220 -0.984 -6.086 1.00 0.00 H new ATOM 66 N SER A 6 3.244 1.680 0.724 1.00 0.00 N ATOM 67 CA SER A 6 3.105 2.613 1.828 1.00 0.00 C ATOM 68 C SER A 6 1.627 2.782 2.189 1.00 0.00 C ATOM 69 O SER A 6 1.280 2.900 3.363 1.00 0.00 O ATOM 70 CB SER A 6 3.726 3.968 1.487 1.00 0.00 C ATOM 71 OG SER A 6 4.372 4.559 2.611 1.00 0.00 O ATOM 0 H SER A 6 2.529 1.766 0.001 1.00 0.00 H new ATOM 0 HA SER A 6 3.638 2.206 2.687 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.447 3.843 0.679 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.950 4.640 1.120 1.00 0.00 H new ATOM 0 HG SER A 6 4.757 5.422 2.351 1.00 0.00 H new ATOM 77 N PHE A 7 0.797 2.788 1.157 1.00 0.00 N ATOM 78 CA PHE A 7 -0.636 2.942 1.348 1.00 0.00 C ATOM 79 C PHE A 7 -1.237 1.693 1.997 1.00 0.00 C ATOM 80 O PHE A 7 -2.021 1.795 2.940 1.00 0.00 O ATOM 81 CB PHE A 7 -1.256 3.131 -0.037 1.00 0.00 C ATOM 82 CG PHE A 7 -0.292 3.711 -1.075 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.386 4.859 -0.808 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.114 3.078 -2.265 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.279 5.397 -1.771 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.779 3.615 -3.229 1.00 0.00 C ATOM 87 CZ PHE A 7 1.457 4.763 -2.962 1.00 0.00 C ATOM 0 H PHE A 7 1.089 2.689 0.185 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.836 3.792 2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.623 2.169 -0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.120 3.790 0.050 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.245 5.362 0.137 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.652 2.166 -2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.817 6.309 -1.559 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.920 3.112 -4.174 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.137 5.172 -3.695 1.00 0.00 H new ATOM 97 N GLY A 8 -0.849 0.543 1.466 1.00 0.00 N ATOM 98 CA GLY A 8 -1.340 -0.724 1.981 1.00 0.00 C ATOM 99 C GLY A 8 -2.806 -0.939 1.598 1.00 0.00 C ATOM 100 O GLY A 8 -3.661 -1.103 2.466 1.00 0.00 O ATOM 0 H GLY A 8 -0.200 0.462 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.734 -1.540 1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.237 -0.744 3.066 1.00 0.00 H new ATOM 104 N LEU A 9 -3.051 -0.932 0.295 1.00 0.00 N ATOM 105 CA LEU A 9 -4.398 -1.126 -0.214 1.00 0.00 C ATOM 106 C LEU A 9 -4.845 -2.561 0.071 1.00 0.00 C ATOM 107 O LEU A 9 -4.506 -3.479 -0.674 1.00 0.00 O ATOM 108 CB LEU A 9 -4.472 -0.739 -1.692 1.00 0.00 C ATOM 109 CG LEU A 9 -4.590 0.758 -1.990 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.529 1.442 -0.995 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.210 1.419 -2.023 1.00 0.00 C ATOM 0 H LEU A 9 -2.339 -0.795 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.099 -0.467 0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.581 -1.119 -2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.328 -1.246 -2.137 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.029 0.877 -2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.595 2.505 -1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.520 0.993 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.142 1.316 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.321 2.482 -2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.722 1.292 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.603 0.954 -2.800 1.00 0.00 H new