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= -0.0845 (180deg=-0.685) USER MOD Single : A 5 SER OG : rot -41:sc= 0.355 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 7.116 -4.287 -2.713 1.00 0.00 N ATOM 8 CA LEU A 1 6.784 -5.706 -2.644 1.00 0.00 C ATOM 9 C LEU A 1 5.306 -5.919 -2.955 1.00 0.00 C ATOM 10 O LEU A 1 4.939 -6.850 -3.672 1.00 0.00 O ATOM 11 CB LEU A 1 7.094 -6.245 -1.245 1.00 0.00 C ATOM 12 CG LEU A 1 8.612 -6.273 -1.006 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.879 -6.468 0.489 1.00 0.00 C ATOM 14 CD2 LEU A 1 9.264 -7.428 -1.793 1.00 0.00 C ATOM 0 H1 LEU A 1 8.125 -4.177 -2.940 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.543 -3.832 -3.452 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.917 -3.839 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 1 7.383 -6.241 -3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.612 -5.620 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.684 -7.249 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 1 9.041 -5.331 -1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.954 -6.489 0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.435 -5.645 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.438 -7.409 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.339 -7.431 -1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.838 -8.377 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.077 -7.293 -2.858 1.00 0.00 H new ATOM 26 N GLY A 2 4.462 -5.047 -2.411 1.00 0.00 N ATOM 27 CA GLY A 2 3.024 -5.147 -2.634 1.00 0.00 C ATOM 28 C GLY A 2 2.266 -4.171 -1.741 1.00 0.00 C ATOM 29 O GLY A 2 1.523 -4.581 -0.849 1.00 0.00 O ATOM 0 H GLY A 2 4.747 -4.268 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.799 -4.939 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.691 -6.165 -2.432 1.00 0.00 H new ATOM 33 N LEU A 3 2.463 -2.878 -1.985 1.00 0.00 N ATOM 34 CA LEU A 3 1.795 -1.846 -1.194 1.00 0.00 C ATOM 35 C LEU A 3 1.848 -2.195 0.291 1.00 0.00 C ATOM 36 O LEU A 3 1.081 -1.663 1.090 1.00 0.00 O ATOM 37 CB LEU A 3 0.337 -1.708 -1.637 1.00 0.00 C ATOM 38 CG LEU A 3 0.272 -1.402 -3.140 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.194 -1.340 -3.577 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.957 -0.055 -3.433 1.00 0.00 C ATOM 0 H LEU A 3 3.075 -2.521 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 3 2.312 -0.900 -1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.206 -2.628 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.149 -0.911 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 3 0.788 -2.188 -3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.247 -1.123 -4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.674 -2.298 -3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.706 -0.555 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.906 0.154 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.450 0.738 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.001 -0.102 -3.122 1.00 0.00 H new ATOM 52 N LEU A 4 2.762 -3.088 0.650 1.00 0.00 N ATOM 53 CA LEU A 4 2.912 -3.495 2.042 1.00 0.00 C ATOM 54 C LEU A 4 3.321 -2.286 2.884 1.00 0.00 C ATOM 55 O LEU A 4 2.796 -2.061 3.975 1.00 0.00 O ATOM 56 CB LEU A 4 3.989 -4.596 2.130 1.00 0.00 C ATOM 57 CG LEU A 4 3.784 -5.499 3.364 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.699 -4.658 4.643 1.00 0.00 C ATOM 59 CD2 LEU A 4 2.503 -6.347 3.212 1.00 0.00 C ATOM 0 H LEU A 4 3.406 -3.542 0.002 1.00 0.00 H new ATOM 0 HA LEU A 4 1.968 -3.885 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.962 -5.204 1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.976 -4.136 2.176 1.00 0.00 H new ATOM 0 HG LEU A 4 4.643 -6.166 3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.554 -5.314 5.501 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.623 -4.094 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.859 -3.967 4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.377 -6.977 4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.641 -5.688 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.586 -6.976 2.325 1.00 0.00 H new ATOM 71 N SER A 5 4.264 -1.507 2.361 1.00 0.00 N ATOM 72 CA SER A 5 4.751 -0.322 3.058 1.00 0.00 C ATOM 73 C SER A 5 3.789 0.851 2.877 1.00 0.00 C ATOM 74 O SER A 5 4.009 1.932 3.422 1.00 0.00 O ATOM 75 CB SER A 5 6.130 0.063 2.523 1.00 0.00 C ATOM 76 OG SER A 5 6.726 1.012 3.397 1.00 0.00 O ATOM 0 H SER A 5 4.706 -1.676 1.457 1.00 0.00 H new ATOM 0 HA SER A 5 4.820 -0.555 4.121 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.762 -0.822 2.443 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.040 0.481 1.521 1.00 0.00 H new ATOM 0 HG SER A 5 6.051 1.663 3.683 1.00 0.00 H new ATOM 82 N TYR A 6 2.733 0.634 2.102 1.00 0.00 N ATOM 83 CA TYR A 6 1.756 1.688 1.850 1.00 0.00 C ATOM 84 C TYR A 6 1.129 2.157 3.159 1.00 0.00 C ATOM 85 O TYR A 6 1.023 3.357 3.413 1.00 0.00 O ATOM 86 CB TYR A 6 0.659 1.170 0.918 1.00 0.00 C ATOM 87 CG TYR A 6 -0.250 2.308 0.526 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.369 2.616 1.308 1.00 0.00 C ATOM 89 CD2 TYR A 6 0.027 3.050 -0.630 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.212 3.671 0.935 1.00 0.00 C ATOM 91 CE2 TYR A 6 -0.812 4.105 -0.999 1.00 0.00 C ATOM 92 CZ TYR A 6 -1.932 4.416 -0.218 1.00 0.00 C ATOM 93 OH TYR A 6 -2.761 5.458 -0.582 1.00 0.00 O ATOM 0 H TYR A 6 2.532 -0.253 1.641 1.00 0.00 H new ATOM 0 HA TYR A 6 2.267 2.528 1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.104 0.724 0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.085 0.387 1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.582 2.042 2.197 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.888 2.807 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.077 3.910 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.596 4.681 -1.887 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.425 5.871 -1.405 1.00 0.00 H new ATOM 103 N GLY A 7 0.716 1.202 3.988 1.00 0.00 N ATOM 104 CA GLY A 7 0.099 1.524 5.273 1.00 0.00 C ATOM 105 C GLY A 7 -0.884 0.436 5.690 1.00 0.00 C ATOM 106 O GLY A 7 -1.976 0.727 6.180 1.00 0.00 O ATOM 0 H GLY A 7 0.796 0.204 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.871 1.634 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.419 2.481 5.203 1.00 0.00 H new ATOM 110 N ALA A 8 -0.493 -0.817 5.488 1.00 0.00 N ATOM 111 CA ALA A 8 -1.351 -1.943 5.845 1.00 0.00 C ATOM 112 C ALA A 8 -1.600 -1.973 7.349 1.00 0.00 C ATOM 113 O ALA A 8 -2.706 -2.273 7.798 1.00 0.00 O ATOM 114 CB ALA A 8 -0.694 -3.254 5.409 1.00 0.00 C ATOM 0 H ALA A 8 0.405 -1.079 5.082 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.306 -1.825 5.334 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.338 -4.091 5.678 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.543 -3.244 4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.269 -3.362 5.909 1.00 0.00 H new ATOM 120 N GLY A 9 -0.567 -1.655 8.122 1.00 0.00 N ATOM 121 CA GLY A 9 -0.686 -1.646 9.574 1.00 0.00 C ATOM 122 C GLY A 9 0.675 -1.451 10.231 1.00 0.00 C ATOM 123 O GLY A 9 1.048 -2.187 11.146 1.00 0.00 O ATOM 0 H GLY A 9 0.356 -1.402 7.770 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.361 -0.847 9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.126 -2.584 9.912 1.00 0.00 H new