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+ -165:sc= -0.573 (180deg=-0.958) 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 2.163 -6.521 -1.456 1.00 0.00 N ATOM 8 CA LEU A 1 1.095 -6.109 -2.361 1.00 0.00 C ATOM 9 C LEU A 1 1.361 -4.709 -2.899 1.00 0.00 C ATOM 10 O LEU A 1 0.613 -4.203 -3.737 1.00 0.00 O ATOM 11 CB LEU A 1 -0.243 -6.124 -1.616 1.00 0.00 C ATOM 12 CG LEU A 1 -0.618 -7.563 -1.227 1.00 0.00 C ATOM 13 CD1 LEU A 1 -1.797 -7.532 -0.247 1.00 0.00 C ATOM 14 CD2 LEU A 1 -1.015 -8.376 -2.474 1.00 0.00 C ATOM 0 H1 LEU A 1 2.108 -7.548 -1.299 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.084 -6.283 -1.875 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.058 -6.026 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 1 1.058 -6.806 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.177 -5.503 -0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.023 -5.695 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 1 0.246 -8.036 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.066 -8.551 0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.513 -6.975 0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.651 -7.048 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.277 -9.392 -2.178 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -1.872 -7.906 -2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.177 -8.406 -3.171 1.00 0.00 H new ATOM 26 N GLY A 2 2.433 -4.083 -2.412 1.00 0.00 N ATOM 27 CA GLY A 2 2.799 -2.732 -2.846 1.00 0.00 C ATOM 28 C GLY A 2 2.413 -1.705 -1.790 1.00 0.00 C ATOM 29 O GLY A 2 2.994 -0.622 -1.718 1.00 0.00 O ATOM 0 H GLY A 2 3.062 -4.488 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.872 -2.683 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.300 -2.499 -3.787 1.00 0.00 H new ATOM 33 N LEU A 3 1.432 -2.059 -0.965 1.00 0.00 N ATOM 34 CA LEU A 3 0.967 -1.169 0.096 1.00 0.00 C ATOM 35 C LEU A 3 1.732 -1.436 1.388 1.00 0.00 C ATOM 36 O LEU A 3 1.537 -0.746 2.388 1.00 0.00 O ATOM 37 CB LEU A 3 -0.530 -1.386 0.341 1.00 0.00 C ATOM 38 CG LEU A 3 -1.333 -0.963 -0.899 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.794 -1.383 -0.713 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.251 0.563 -1.102 1.00 0.00 C ATOM 0 H LEU A 3 0.944 -2.954 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 3 1.142 -0.139 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.721 -2.435 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.852 -0.809 1.207 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.915 -1.450 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.372 -1.087 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.849 -2.465 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.202 -0.897 0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.825 0.844 -1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.659 1.069 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.210 0.857 -1.238 1.00 0.00 H new ATOM 52 N LEU A 4 2.605 -2.441 1.363 1.00 0.00 N ATOM 53 CA LEU A 4 3.388 -2.776 2.546 1.00 0.00 C ATOM 54 C LEU A 4 4.287 -1.606 2.929 1.00 0.00 C ATOM 55 O LEU A 4 4.374 -1.235 4.098 1.00 0.00 O ATOM 56 CB LEU A 4 4.239 -4.026 2.272 1.00 0.00 C ATOM 57 CG LEU A 4 5.130 -4.353 3.481 1.00 0.00 C ATOM 58 CD1 LEU A 4 4.274 -4.523 4.746 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.889 -5.654 3.197 1.00 0.00 C ATOM 0 H LEU A 4 2.785 -3.029 0.549 1.00 0.00 H new ATOM 0 HA LEU A 4 2.709 -2.982 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.589 -4.873 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.859 -3.864 1.390 1.00 0.00 H new ATOM 0 HG LEU A 4 5.832 -3.536 3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.919 -4.754 5.594 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.731 -3.599 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.564 -5.337 4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.525 -5.897 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.177 -6.463 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.506 -5.529 2.307 1.00 0.00 H new ATOM 71 N SER A 5 4.940 -1.019 1.931 1.00 0.00 N ATOM 72 CA SER A 5 5.818 0.118 2.172 1.00 0.00 C ATOM 73 C SER A 5 4.994 1.361 2.472 1.00 0.00 C ATOM 74 O SER A 5 5.409 2.228 3.241 1.00 0.00 O ATOM 75 CB SER A 5 6.708 0.369 0.952 1.00 0.00 C ATOM 76 OG SER A 5 7.581 1.455 1.226 1.00 0.00 O ATOM 0 H SER A 5 4.878 -1.310 0.955 1.00 0.00 H new ATOM 0 HA SER A 5 6.450 -0.107 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.284 -0.526 0.717 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.094 0.591 0.079 1.00 0.00 H new ATOM 0 HG SER A 5 8.154 1.618 0.448 1.00 0.00 H new ATOM 82 N TYR A 6 3.820 1.438 1.855 1.00 0.00 N ATOM 83 CA TYR A 6 2.929 2.575 2.050 1.00 0.00 C ATOM 84 C TYR A 6 2.579 2.744 3.527 1.00 0.00 C ATOM 85 O TYR A 6 1.835 3.652 3.898 1.00 0.00 O ATOM 86 CB TYR A 6 1.652 2.369 1.234 1.00 0.00 C ATOM 87 CG TYR A 6 0.729 3.550 1.422 1.00 0.00 C ATOM 88 CD1 TYR A 6 1.068 4.793 0.875 1.00 0.00 C ATOM 89 CD2 TYR A 6 -0.469 3.402 2.134 1.00 0.00 C ATOM 90 CE1 TYR A 6 0.212 5.888 1.042 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.323 4.499 2.303 1.00 0.00 C ATOM 92 CZ TYR A 6 -0.981 5.742 1.757 1.00 0.00 C ATOM 93 OH TYR A 6 -1.824 6.822 1.924 1.00 0.00 O ATOM 0 H TYR A 6 3.464 0.727 1.216 1.00 0.00 H new ATOM 0 HA TYR A 6 3.438 3.478 1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.899 2.253 0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.153 1.452 1.548 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.990 4.907 0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.734 2.442 2.552 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.473 6.846 0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.245 4.386 2.854 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.608 6.548 2.444 1.00 0.00 H new ATOM 103 N GLY A 7 3.122 1.866 4.368 1.00 0.00 N ATOM 104 CA GLY A 7 2.857 1.934 5.799 1.00 0.00 C ATOM 105 C GLY A 7 1.506 1.320 6.131 1.00 0.00 C ATOM 106 O GLY A 7 0.848 1.726 7.089 1.00 0.00 O ATOM 0 H GLY A 7 3.742 1.107 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.643 1.410 6.344 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.879 2.973 6.128 1.00 0.00 H new ATOM 110 N ALA A 8 1.094 0.341 5.330 1.00 0.00 N ATOM 111 CA ALA A 8 -0.189 -0.324 5.545 1.00 0.00 C ATOM 112 C ALA A 8 -0.022 -1.527 6.467 1.00 0.00 C ATOM 113 O ALA A 8 -0.448 -2.636 6.142 1.00 0.00 O ATOM 114 CB ALA A 8 -0.773 -0.787 4.208 1.00 0.00 C ATOM 0 H ALA A 8 1.625 -0.008 4.532 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.869 0.389 6.011 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.729 -1.281 4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.922 0.075 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.084 -1.485 3.732 1.00 0.00 H new ATOM 120 N GLY A 9 0.596 -1.300 7.621 1.00 0.00 N ATOM 121 CA GLY A 9 0.811 -2.375 8.582 1.00 0.00 C ATOM 122 C GLY A 9 1.869 -1.985 9.607 1.00 0.00 C ATOM 123 O GLY A 9 2.705 -2.801 9.993 1.00 0.00 O ATOM 0 H GLY A 9 0.954 -0.390 7.912 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.125 -2.607 9.090 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.122 -3.279 8.059 1.00 0.00 H new