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+ -171:sc= -0.718 (180deg=-0.955) USER MOD Single : A 5 SER OG : rot -57:sc= 0.703 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 2.254 -4.069 -4.781 1.00 0.00 N ATOM 8 CA LEU A 1 3.568 -4.662 -5.021 1.00 0.00 C ATOM 9 C LEU A 1 4.615 -4.007 -4.126 1.00 0.00 C ATOM 10 O LEU A 1 5.794 -4.356 -4.172 1.00 0.00 O ATOM 11 CB LEU A 1 3.961 -4.474 -6.489 1.00 0.00 C ATOM 12 CG LEU A 1 2.996 -5.252 -7.394 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.241 -4.846 -8.850 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.213 -6.771 -7.242 1.00 0.00 C ATOM 0 H1 LEU A 1 1.528 -4.621 -5.280 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.052 -4.073 -3.761 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.246 -3.090 -5.132 1.00 0.00 H new ATOM 0 HA LEU A 1 3.519 -5.726 -4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.941 -3.415 -6.747 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.982 -4.821 -6.648 1.00 0.00 H new ATOM 0 HG LEU A 1 1.972 -5.017 -7.105 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.559 -5.394 -9.500 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.068 -3.776 -8.963 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.270 -5.079 -9.124 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.519 -7.304 -7.892 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.237 -7.022 -7.520 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.037 -7.062 -6.206 1.00 0.00 H new ATOM 26 N GLY A 2 4.168 -3.049 -3.320 1.00 0.00 N ATOM 27 CA GLY A 2 5.070 -2.337 -2.418 1.00 0.00 C ATOM 28 C GLY A 2 4.293 -1.509 -1.403 1.00 0.00 C ATOM 29 O GLY A 2 4.745 -1.304 -0.278 1.00 0.00 O ATOM 0 H GLY A 2 3.194 -2.749 -3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.707 -3.052 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.727 -1.687 -2.995 1.00 0.00 H new ATOM 33 N LEU A 3 3.128 -1.031 -1.814 1.00 0.00 N ATOM 34 CA LEU A 3 2.287 -0.212 -0.953 1.00 0.00 C ATOM 35 C LEU A 3 1.867 -0.984 0.295 1.00 0.00 C ATOM 36 O LEU A 3 1.772 -0.417 1.383 1.00 0.00 O ATOM 37 CB LEU A 3 1.042 0.224 -1.726 1.00 0.00 C ATOM 38 CG LEU A 3 1.453 1.086 -2.931 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.204 1.425 -3.752 1.00 0.00 C ATOM 40 CD2 LEU A 3 2.125 2.388 -2.452 1.00 0.00 C ATOM 0 H LEU A 3 2.742 -1.197 -2.743 1.00 0.00 H new ATOM 0 HA LEU A 3 2.858 0.662 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.488 -0.651 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.377 0.789 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 3 2.163 0.531 -3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.487 2.036 -4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.263 0.504 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.502 1.976 -3.130 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.411 2.989 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.427 2.951 -1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.013 2.146 -1.868 1.00 0.00 H new ATOM 52 N LEU A 4 1.602 -2.274 0.128 1.00 0.00 N ATOM 53 CA LEU A 4 1.176 -3.107 1.248 1.00 0.00 C ATOM 54 C LEU A 4 2.244 -3.157 2.341 1.00 0.00 C ATOM 55 O LEU A 4 1.921 -3.117 3.528 1.00 0.00 O ATOM 56 CB LEU A 4 0.867 -4.525 0.756 1.00 0.00 C ATOM 57 CG LEU A 4 0.394 -5.410 1.944 1.00 0.00 C ATOM 58 CD1 LEU A 4 -0.784 -6.292 1.511 1.00 0.00 C ATOM 59 CD2 LEU A 4 1.547 -6.306 2.432 1.00 0.00 C ATOM 0 H LEU A 4 1.673 -2.764 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 4 0.276 -2.665 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.095 -4.492 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.755 -4.961 0.298 1.00 0.00 H new ATOM 0 HG LEU A 4 0.077 -4.756 2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.106 -6.907 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.611 -5.661 1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.473 -6.936 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.203 -6.921 3.264 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.877 -6.950 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.378 -5.682 2.761 1.00 0.00 H new ATOM 71 N SER A 5 3.510 -3.253 1.946 1.00 0.00 N ATOM 72 CA SER A 5 4.595 -3.317 2.925 1.00 0.00 C ATOM 73 C SER A 5 4.600 -2.080 3.822 1.00 0.00 C ATOM 74 O SER A 5 4.724 -2.190 5.041 1.00 0.00 O ATOM 75 CB SER A 5 5.943 -3.429 2.212 1.00 0.00 C ATOM 76 OG SER A 5 6.122 -2.304 1.363 1.00 0.00 O ATOM 0 H SER A 5 3.809 -3.288 0.971 1.00 0.00 H new ATOM 0 HA SER A 5 4.433 -4.199 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.750 -3.479 2.943 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.983 -4.349 1.629 1.00 0.00 H new ATOM 0 HG SER A 5 5.378 -2.252 0.727 1.00 0.00 H new ATOM 82 N TYR A 6 4.457 -0.904 3.217 1.00 0.00 N ATOM 83 CA TYR A 6 4.441 0.338 3.985 1.00 0.00 C ATOM 84 C TYR A 6 3.197 0.403 4.864 1.00 0.00 C ATOM 85 O TYR A 6 3.256 0.848 6.011 1.00 0.00 O ATOM 86 CB TYR A 6 4.468 1.546 3.046 1.00 0.00 C ATOM 87 CG TYR A 6 5.771 1.562 2.275 1.00 0.00 C ATOM 88 CD1 TYR A 6 6.960 1.942 2.911 1.00 0.00 C ATOM 89 CD2 TYR A 6 5.790 1.208 0.923 1.00 0.00 C ATOM 90 CE1 TYR A 6 8.163 1.964 2.192 1.00 0.00 C ATOM 91 CE2 TYR A 6 6.989 1.229 0.204 1.00 0.00 C ATOM 92 CZ TYR A 6 8.176 1.608 0.839 1.00 0.00 C ATOM 93 OH TYR A 6 9.360 1.632 0.127 1.00 0.00 O ATOM 0 H TYR A 6 4.352 -0.785 2.210 1.00 0.00 H new ATOM 0 HA TYR A 6 5.328 0.359 4.619 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.626 1.501 2.355 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.362 2.467 3.619 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.950 2.218 3.955 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.874 0.917 0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.080 2.256 2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.998 0.953 -0.840 1.00 0.00 H new ATOM 0 HH TYR A 6 9.191 1.356 -0.798 1.00 0.00 H new ATOM 103 N GLY A 7 2.068 -0.039 4.312 1.00 0.00 N ATOM 104 CA GLY A 7 0.806 -0.026 5.045 1.00 0.00 C ATOM 105 C GLY A 7 0.632 -1.307 5.856 1.00 0.00 C ATOM 106 O GLY A 7 -0.487 -1.690 6.195 1.00 0.00 O ATOM 0 H GLY A 7 2.003 -0.409 3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.777 0.837 5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.024 0.082 4.346 1.00 0.00 H new ATOM 110 N ALA A 8 1.746 -1.962 6.165 1.00 0.00 N ATOM 111 CA ALA A 8 1.705 -3.199 6.936 1.00 0.00 C ATOM 112 C ALA A 8 0.993 -2.976 8.267 1.00 0.00 C ATOM 113 O ALA A 8 0.236 -3.830 8.727 1.00 0.00 O ATOM 114 CB ALA A 8 3.127 -3.692 7.204 1.00 0.00 C ATOM 0 H ALA A 8 2.682 -1.660 5.896 1.00 0.00 H new ATOM 0 HA ALA A 8 1.159 -3.946 6.360 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.089 -4.616 7.780 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.633 -3.876 6.256 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.674 -2.936 7.767 1.00 0.00 H new ATOM 120 N GLY A 9 1.242 -1.822 8.881 1.00 0.00 N ATOM 121 CA GLY A 9 0.619 -1.495 10.161 1.00 0.00 C ATOM 122 C GLY A 9 1.459 -0.486 10.936 1.00 0.00 C ATOM 123 O GLY A 9 1.791 -0.703 12.100 1.00 0.00 O ATOM 0 H GLY A 9 1.866 -1.102 8.516 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.378 -1.089 9.991 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.497 -2.402 10.752 1.00 0.00 H new