USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 1 LEU N :NH3+ -154:sc= -0.0846 (180deg=-0.737) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 5.196 -4.822 -4.882 1.00 0.00 N ATOM 8 CA LEU A 1 5.162 -6.254 -4.604 1.00 0.00 C ATOM 9 C LEU A 1 5.060 -6.517 -3.103 1.00 0.00 C ATOM 10 O LEU A 1 4.313 -7.393 -2.667 1.00 0.00 O ATOM 11 CB LEU A 1 6.438 -6.906 -5.144 1.00 0.00 C ATOM 12 CG LEU A 1 6.427 -6.887 -6.680 1.00 0.00 C ATOM 13 CD1 LEU A 1 7.824 -7.246 -7.198 1.00 0.00 C ATOM 14 CD2 LEU A 1 5.392 -7.892 -7.231 1.00 0.00 C ATOM 0 H1 LEU A 1 4.830 -4.645 -5.839 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.606 -4.320 -4.188 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.176 -4.479 -4.817 1.00 0.00 H new ATOM 0 HA LEU A 1 4.285 -6.680 -5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.314 -6.374 -4.772 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.512 -7.933 -4.785 1.00 0.00 H new ATOM 0 HG LEU A 1 6.151 -5.889 -7.019 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.822 -7.234 -8.288 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.547 -6.519 -6.828 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.098 -8.241 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.401 -7.862 -8.321 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.645 -8.897 -6.893 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.399 -7.627 -6.869 1.00 0.00 H new ATOM 26 N GLY A 2 5.827 -5.763 -2.318 1.00 0.00 N ATOM 27 CA GLY A 2 5.833 -5.927 -0.861 1.00 0.00 C ATOM 28 C GLY A 2 5.796 -4.587 -0.141 1.00 0.00 C ATOM 29 O GLY A 2 5.594 -4.528 1.072 1.00 0.00 O ATOM 0 H GLY A 2 6.452 -5.034 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.974 -6.526 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.725 -6.476 -0.561 1.00 0.00 H new ATOM 33 N LEU A 3 6.010 -3.517 -0.886 1.00 0.00 N ATOM 34 CA LEU A 3 6.020 -2.185 -0.303 1.00 0.00 C ATOM 35 C LEU A 3 4.619 -1.766 0.137 1.00 0.00 C ATOM 36 O LEU A 3 4.463 -0.906 1.004 1.00 0.00 O ATOM 37 CB LEU A 3 6.572 -1.184 -1.315 1.00 0.00 C ATOM 38 CG LEU A 3 8.016 -1.564 -1.677 1.00 0.00 C ATOM 39 CD1 LEU A 3 8.511 -0.635 -2.791 1.00 0.00 C ATOM 40 CD2 LEU A 3 8.933 -1.435 -0.441 1.00 0.00 C ATOM 0 H LEU A 3 6.179 -3.543 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 3 6.660 -2.201 0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.951 -1.177 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.543 -0.177 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 3 8.042 -2.599 -2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.536 -0.897 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.871 -0.744 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.478 0.398 -2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.952 -1.708 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.917 -0.406 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.578 -2.100 0.346 1.00 0.00 H new ATOM 52 N LEU A 4 3.603 -2.379 -0.461 1.00 0.00 N ATOM 53 CA LEU A 4 2.221 -2.061 -0.114 1.00 0.00 C ATOM 54 C LEU A 4 1.952 -2.403 1.346 1.00 0.00 C ATOM 55 O LEU A 4 1.280 -1.656 2.058 1.00 0.00 O ATOM 56 CB LEU A 4 1.263 -2.861 -1.000 1.00 0.00 C ATOM 57 CG LEU A 4 1.364 -2.387 -2.453 1.00 0.00 C ATOM 58 CD1 LEU A 4 0.562 -3.341 -3.343 1.00 0.00 C ATOM 59 CD2 LEU A 4 0.816 -0.951 -2.597 1.00 0.00 C ATOM 0 H LEU A 4 3.708 -3.093 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 4 2.062 -0.994 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.501 -3.923 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.240 -2.743 -0.642 1.00 0.00 H new ATOM 0 HG LEU A 4 2.411 -2.385 -2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.627 -3.012 -4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.968 -4.349 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.481 -3.342 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.897 -0.633 -3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.230 -0.928 -2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.394 -0.276 -1.965 1.00 0.00 H new ATOM 71 N SER A 5 2.478 -3.542 1.779 1.00 0.00 N ATOM 72 CA SER A 5 2.292 -3.993 3.153 1.00 0.00 C ATOM 73 C SER A 5 3.230 -3.251 4.102 1.00 0.00 C ATOM 74 O SER A 5 3.197 -3.466 5.314 1.00 0.00 O ATOM 75 CB SER A 5 2.549 -5.497 3.242 1.00 0.00 C ATOM 76 OG SER A 5 1.517 -6.188 2.553 1.00 0.00 O ATOM 0 H SER A 5 3.036 -4.170 1.200 1.00 0.00 H new ATOM 0 HA SER A 5 1.265 -3.780 3.449 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.519 -5.739 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.580 -5.812 4.285 1.00 0.00 H new ATOM 0 HG SER A 5 1.678 -7.153 2.606 1.00 0.00 H new ATOM 82 N TYR A 6 4.069 -2.388 3.541 1.00 0.00 N ATOM 83 CA TYR A 6 5.020 -1.624 4.344 1.00 0.00 C ATOM 84 C TYR A 6 4.282 -0.772 5.370 1.00 0.00 C ATOM 85 O TYR A 6 4.653 -0.733 6.543 1.00 0.00 O ATOM 86 CB TYR A 6 5.843 -0.712 3.436 1.00 0.00 C ATOM 87 CG TYR A 6 7.023 -0.158 4.196 1.00 0.00 C ATOM 88 CD1 TYR A 6 6.861 0.934 5.058 1.00 0.00 C ATOM 89 CD2 TYR A 6 8.289 -0.730 4.024 1.00 0.00 C ATOM 90 CE1 TYR A 6 7.966 1.449 5.749 1.00 0.00 C ATOM 91 CE2 TYR A 6 9.392 -0.217 4.713 1.00 0.00 C ATOM 92 CZ TYR A 6 9.231 0.872 5.577 1.00 0.00 C ATOM 93 OH TYR A 6 10.319 1.380 6.257 1.00 0.00 O ATOM 0 H TYR A 6 4.111 -2.199 2.539 1.00 0.00 H new ATOM 0 HA TYR A 6 5.677 -2.321 4.863 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.189 -1.268 2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.222 0.104 3.067 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.886 1.379 5.190 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.414 -1.570 3.357 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.842 2.291 6.414 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.367 -0.661 4.579 1.00 0.00 H new ATOM 0 HH TYR A 6 11.119 0.864 6.025 1.00 0.00 H new ATOM 103 N GLY A 7 3.238 -0.085 4.914 1.00 0.00 N ATOM 104 CA GLY A 7 2.451 0.772 5.794 1.00 0.00 C ATOM 105 C GLY A 7 1.704 1.831 4.989 1.00 0.00 C ATOM 106 O GLY A 7 1.817 3.027 5.255 1.00 0.00 O ATOM 0 H GLY A 7 2.919 -0.105 3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.740 0.168 6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.105 1.254 6.520 1.00 0.00 H new ATOM 110 N ALA A 8 0.943 1.378 3.997 1.00 0.00 N ATOM 111 CA ALA A 8 0.179 2.286 3.148 1.00 0.00 C ATOM 112 C ALA A 8 -0.869 3.047 3.960 1.00 0.00 C ATOM 113 O ALA A 8 -1.307 4.126 3.561 1.00 0.00 O ATOM 114 CB ALA A 8 -0.513 1.498 2.034 1.00 0.00 C ATOM 0 H ALA A 8 0.839 0.391 3.762 1.00 0.00 H new ATOM 0 HA ALA A 8 0.872 3.007 2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.082 2.182 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.237 0.987 1.430 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.188 0.763 2.473 1.00 0.00 H new ATOM 120 N GLY A 9 -1.278 2.473 5.092 1.00 0.00 N ATOM 121 CA GLY A 9 -2.287 3.097 5.948 1.00 0.00 C ATOM 122 C GLY A 9 -1.773 3.248 7.372 1.00 0.00 C ATOM 123 O GLY A 9 -2.184 4.156 8.094 1.00 0.00 O ATOM 0 H GLY A 9 -0.927 1.579 5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.554 4.075 5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.194 2.493 5.947 1.00 0.00 H new