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 1.467 -0.261 5.220 1.00 0.00 N ATOM 9 CA GLY A 2 1.531 -0.336 3.770 1.00 0.00 C ATOM 10 C GLY A 2 2.002 -1.718 3.314 1.00 0.00 C ATOM 11 O GLY A 2 3.203 -1.983 3.265 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.549 -0.125 3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.211 0.427 3.392 1.00 0.00 H new ATOM 15 N SER A 3 1.033 -2.563 2.991 1.00 0.00 N ATOM 16 CA SER A 3 1.335 -3.910 2.539 1.00 0.00 C ATOM 17 C SER A 3 1.919 -3.871 1.125 1.00 0.00 C ATOM 18 O SER A 3 2.931 -4.513 0.850 1.00 0.00 O ATOM 19 CB SER A 3 0.087 -4.794 2.573 1.00 0.00 C ATOM 20 OG SER A 3 -0.589 -4.716 3.826 1.00 0.00 O ATOM 0 H SER A 3 0.039 -2.340 3.034 1.00 0.00 H new ATOM 0 HA SER A 3 2.072 -4.340 3.217 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.592 -4.493 1.775 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.370 -5.828 2.378 1.00 0.00 H new ATOM 0 HG SER A 3 -1.381 -5.293 3.807 1.00 0.00 H new ATOM 26 N LEU A 4 1.255 -3.111 0.267 1.00 0.00 N ATOM 27 CA LEU A 4 1.695 -2.979 -1.112 1.00 0.00 C ATOM 28 C LEU A 4 3.012 -2.201 -1.149 1.00 0.00 C ATOM 29 O LEU A 4 4.008 -2.685 -1.684 1.00 0.00 O ATOM 30 CB LEU A 4 0.590 -2.360 -1.970 1.00 0.00 C ATOM 31 CG LEU A 4 -0.635 -3.241 -2.222 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.923 -2.416 -2.172 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.498 -4.008 -3.539 1.00 0.00 C ATOM 0 H LEU A 4 0.416 -2.580 0.500 1.00 0.00 H new ATOM 0 HA LEU A 4 1.891 -3.960 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.258 -1.439 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.018 -2.082 -2.933 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.694 -3.980 -1.423 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.779 -3.066 -2.354 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.021 -1.954 -1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.888 -1.640 -2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.382 -4.626 -3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.401 -3.301 -4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.387 -4.643 -3.500 1.00 0.00 H new ATOM 45 N TYR A 5 2.973 -1.007 -0.575 1.00 0.00 N ATOM 46 CA TYR A 5 4.151 -0.157 -0.538 1.00 0.00 C ATOM 47 C TYR A 5 4.178 0.686 0.739 1.00 0.00 C ATOM 48 O TYR A 5 5.056 0.513 1.582 1.00 0.00 O ATOM 49 CB TYR A 5 4.039 0.773 -1.747 1.00 0.00 C ATOM 50 CG TYR A 5 2.859 0.459 -2.668 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.567 0.557 -2.192 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.087 0.074 -3.974 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.456 0.260 -3.059 1.00 0.00 C ATOM 54 CE2 TYR A 5 1.975 -0.222 -4.840 1.00 0.00 C ATOM 55 CZ TYR A 5 0.715 -0.116 -4.340 1.00 0.00 C ATOM 56 OH TYR A 5 -0.334 -0.396 -5.159 1.00 0.00 O ATOM 0 H TYR A 5 2.145 -0.609 -0.132 1.00 0.00 H new ATOM 0 HA TYR A 5 5.060 -0.759 -0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.948 1.800 -1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.962 0.715 -2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.389 0.856 -1.170 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.098 -0.005 -4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.560 0.334 -2.700 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.138 -0.522 -5.865 1.00 0.00 H new ATOM 0 HH TYR A 5 0.001 -0.650 -6.044 1.00 0.00 H new ATOM 66 N SER A 6 3.206 1.580 0.841 1.00 0.00 N ATOM 67 CA SER A 6 3.107 2.450 2.000 1.00 0.00 C ATOM 68 C SER A 6 1.640 2.632 2.394 1.00 0.00 C ATOM 69 O SER A 6 1.313 2.688 3.579 1.00 0.00 O ATOM 70 CB SER A 6 3.755 3.807 1.727 1.00 0.00 C ATOM 71 OG SER A 6 3.713 4.659 2.868 1.00 0.00 O ATOM 0 H SER A 6 2.479 1.721 0.139 1.00 0.00 H new ATOM 0 HA SER A 6 3.643 1.982 2.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.791 3.659 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.245 4.291 0.894 1.00 0.00 H new ATOM 0 HG SER A 6 4.138 5.515 2.653 1.00 0.00 H new ATOM 77 N PHE A 7 0.794 2.719 1.378 1.00 0.00 N ATOM 78 CA PHE A 7 -0.631 2.893 1.604 1.00 0.00 C ATOM 79 C PHE A 7 -1.258 1.616 2.167 1.00 0.00 C ATOM 80 O PHE A 7 -2.030 1.670 3.123 1.00 0.00 O ATOM 81 CB PHE A 7 -1.265 3.201 0.245 1.00 0.00 C ATOM 82 CG PHE A 7 -0.292 3.800 -0.773 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.423 4.913 -0.457 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.144 3.222 -1.994 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.325 5.470 -1.402 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.758 3.778 -2.940 1.00 0.00 C ATOM 87 CZ PHE A 7 1.473 4.891 -2.623 1.00 0.00 C ATOM 0 H PHE A 7 1.068 2.672 0.397 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.798 3.695 2.323 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.685 2.283 -0.165 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.094 3.893 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.305 5.373 0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.713 2.339 -2.245 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.893 6.353 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.876 3.318 -3.910 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.159 5.315 -3.342 1.00 0.00 H new ATOM 97 N GLY A 8 -0.902 0.498 1.552 1.00 0.00 N ATOM 98 CA GLY A 8 -1.419 -0.790 1.980 1.00 0.00 C ATOM 99 C GLY A 8 -2.908 -0.919 1.653 1.00 0.00 C ATOM 100 O GLY A 8 -3.737 -1.041 2.554 1.00 0.00 O ATOM 0 H GLY A 8 -0.261 0.458 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.865 -1.590 1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.267 -0.909 3.053 1.00 0.00 H new ATOM 104 N LEU A 9 -3.203 -0.886 0.361 1.00 0.00 N ATOM 105 CA LEU A 9 -4.578 -0.998 -0.096 1.00 0.00 C ATOM 106 C LEU A 9 -5.104 -2.399 0.223 1.00 0.00 C ATOM 107 O LEU A 9 -5.718 -2.612 1.268 1.00 0.00 O ATOM 108 CB LEU A 9 -4.682 -0.624 -1.576 1.00 0.00 C ATOM 109 CG LEU A 9 -4.340 0.826 -1.926 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.722 1.771 -0.786 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.866 0.963 -2.315 1.00 0.00 C ATOM 0 H LEU A 9 -2.513 -0.783 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.215 -0.290 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.021 -1.280 -2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.699 -0.828 -1.912 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.931 1.116 -2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.468 2.795 -1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.794 1.701 -0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.177 1.492 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.649 2.003 -2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.239 0.648 -1.481 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.659 0.336 -3.182 1.00 0.00 H new