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+ -156:sc= -0.0568 (180deg=-0.605) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0212 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 7.352 -3.761 -1.194 1.00 0.00 N ATOM 8 CA LEU A 1 7.440 -4.954 -2.028 1.00 0.00 C ATOM 9 C LEU A 1 6.340 -4.955 -3.087 1.00 0.00 C ATOM 10 O LEU A 1 6.581 -5.298 -4.243 1.00 0.00 O ATOM 11 CB LEU A 1 7.314 -6.211 -1.162 1.00 0.00 C ATOM 12 CG LEU A 1 8.560 -6.367 -0.276 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.302 -7.467 0.759 1.00 0.00 C ATOM 14 CD2 LEU A 1 9.792 -6.736 -1.132 1.00 0.00 C ATOM 0 H1 LEU A 1 8.283 -3.560 -0.776 1.00 0.00 H new ATOM 0 H2 LEU A 1 7.051 -2.953 -1.775 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.659 -3.918 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 1 8.409 -4.950 -2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.421 -6.146 -0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.197 -7.089 -1.797 1.00 0.00 H new ATOM 0 HG LEU A 1 8.761 -5.421 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.181 -7.584 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.445 -7.193 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.095 -8.407 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.664 -6.842 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.607 -7.677 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.975 -5.949 -1.864 1.00 0.00 H new ATOM 26 N GLY A 2 5.133 -4.568 -2.686 1.00 0.00 N ATOM 27 CA GLY A 2 4.012 -4.530 -3.615 1.00 0.00 C ATOM 28 C GLY A 2 2.815 -3.808 -3.007 1.00 0.00 C ATOM 29 O GLY A 2 2.159 -3.008 -3.674 1.00 0.00 O ATOM 0 H GLY A 2 4.909 -4.279 -1.734 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.315 -4.027 -4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.727 -5.546 -3.887 1.00 0.00 H new ATOM 33 N LEU A 3 2.532 -4.096 -1.738 1.00 0.00 N ATOM 34 CA LEU A 3 1.407 -3.466 -1.043 1.00 0.00 C ATOM 35 C LEU A 3 1.744 -3.274 0.438 1.00 0.00 C ATOM 36 O LEU A 3 0.858 -3.066 1.266 1.00 0.00 O ATOM 37 CB LEU A 3 0.113 -4.309 -1.201 1.00 0.00 C ATOM 38 CG LEU A 3 0.444 -5.739 -1.624 1.00 0.00 C ATOM 39 CD1 LEU A 3 1.209 -6.437 -0.500 1.00 0.00 C ATOM 40 CD2 LEU A 3 -0.863 -6.481 -1.889 1.00 0.00 C ATOM 0 H LEU A 3 3.062 -4.758 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 3 1.229 -2.490 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.435 -4.322 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.539 -3.847 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 3 1.059 -5.732 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.446 -7.458 -0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.133 -5.895 -0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.595 -6.457 0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.645 -7.505 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.466 -6.492 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.413 -5.977 -2.683 1.00 0.00 H new ATOM 52 N LEU A 4 3.029 -3.340 0.757 1.00 0.00 N ATOM 53 CA LEU A 4 3.475 -3.163 2.134 1.00 0.00 C ATOM 54 C LEU A 4 3.116 -1.760 2.623 1.00 0.00 C ATOM 55 O LEU A 4 2.698 -1.572 3.764 1.00 0.00 O ATOM 56 CB LEU A 4 4.994 -3.376 2.214 1.00 0.00 C ATOM 57 CG LEU A 4 5.430 -3.691 3.658 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.881 -4.188 3.639 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.312 -2.436 4.558 1.00 0.00 C ATOM 0 H LEU A 4 3.778 -3.514 0.087 1.00 0.00 H new ATOM 0 HA LEU A 4 2.977 -3.894 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.286 -4.194 1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.510 -2.483 1.861 1.00 0.00 H new ATOM 0 HG LEU A 4 4.776 -4.461 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.201 -4.414 4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.949 -5.088 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.525 -3.415 3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.625 -2.685 5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.950 -1.645 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.277 -2.094 4.572 1.00 0.00 H new ATOM 71 N SER A 5 3.289 -0.779 1.744 1.00 0.00 N ATOM 72 CA SER A 5 2.999 0.610 2.085 1.00 0.00 C ATOM 73 C SER A 5 1.618 0.754 2.722 1.00 0.00 C ATOM 74 O SER A 5 1.436 1.550 3.642 1.00 0.00 O ATOM 75 CB SER A 5 3.066 1.469 0.823 1.00 0.00 C ATOM 76 OG SER A 5 2.009 1.096 -0.052 1.00 0.00 O ATOM 0 H SER A 5 3.628 -0.919 0.792 1.00 0.00 H new ATOM 0 HA SER A 5 3.744 0.943 2.808 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.984 2.525 1.082 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.028 1.336 0.328 1.00 0.00 H new ATOM 0 HG SER A 5 2.046 1.645 -0.863 1.00 0.00 H new ATOM 82 N TYR A 6 0.645 -0.013 2.237 1.00 0.00 N ATOM 83 CA TYR A 6 -0.705 0.063 2.790 1.00 0.00 C ATOM 84 C TYR A 6 -0.699 -0.336 4.262 1.00 0.00 C ATOM 85 O TYR A 6 -1.318 0.325 5.096 1.00 0.00 O ATOM 86 CB TYR A 6 -1.656 -0.859 2.023 1.00 0.00 C ATOM 87 CG TYR A 6 -1.779 -0.395 0.589 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.484 0.776 0.290 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.196 -1.142 -0.438 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.601 1.200 -1.042 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.310 -0.724 -1.765 1.00 0.00 C ATOM 92 CZ TYR A 6 -2.013 0.449 -2.069 1.00 0.00 C ATOM 93 OH TYR A 6 -2.128 0.864 -3.380 1.00 0.00 O ATOM 0 H TYR A 6 0.761 -0.683 1.476 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.050 1.093 2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.285 -1.884 2.052 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.637 -0.861 2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.937 1.352 1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.655 -2.047 -0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.144 2.104 -1.276 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.857 -1.304 -2.556 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.662 0.231 -3.966 1.00 0.00 H new ATOM 103 N GLY A 7 0.005 -1.419 4.573 1.00 0.00 N ATOM 104 CA GLY A 7 0.088 -1.897 5.946 1.00 0.00 C ATOM 105 C GLY A 7 0.865 -0.911 6.805 1.00 0.00 C ATOM 106 O GLY A 7 0.585 -0.748 7.992 1.00 0.00 O ATOM 0 H GLY A 7 0.523 -1.979 3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.915 -2.031 6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.575 -2.872 5.970 1.00 0.00 H new ATOM 110 N ALA A 8 1.851 -0.264 6.195 1.00 0.00 N ATOM 111 CA ALA A 8 2.677 0.697 6.908 1.00 0.00 C ATOM 112 C ALA A 8 1.837 1.868 7.410 1.00 0.00 C ATOM 113 O ALA A 8 2.069 2.381 8.505 1.00 0.00 O ATOM 114 CB ALA A 8 3.784 1.218 5.990 1.00 0.00 C ATOM 0 H ALA A 8 2.096 -0.388 5.213 1.00 0.00 H new ATOM 0 HA ALA A 8 3.122 0.193 7.766 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.398 1.937 6.532 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.406 0.385 5.661 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.338 1.703 5.122 1.00 0.00 H new ATOM 120 N GLY A 9 0.864 2.286 6.609 1.00 0.00 N ATOM 121 CA GLY A 9 0.003 3.397 6.995 1.00 0.00 C ATOM 122 C GLY A 9 -0.826 3.026 8.217 1.00 0.00 C ATOM 123 O GLY A 9 -0.942 3.803 9.164 1.00 0.00 O ATOM 0 H GLY A 9 0.653 1.878 5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.609 4.277 7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.655 3.660 6.167 1.00 0.00 H new