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+ 178:sc= -1 (180deg=-1.01) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0566 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 4.878 -3.641 -3.476 1.00 0.00 N ATOM 8 CA LEU A 1 4.811 -5.099 -3.529 1.00 0.00 C ATOM 9 C LEU A 1 5.303 -5.705 -2.217 1.00 0.00 C ATOM 10 O LEU A 1 5.790 -6.835 -2.187 1.00 0.00 O ATOM 11 CB LEU A 1 5.675 -5.610 -4.686 1.00 0.00 C ATOM 12 CG LEU A 1 5.089 -5.152 -6.032 1.00 0.00 C ATOM 13 CD1 LEU A 1 6.103 -5.453 -7.138 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.772 -5.901 -6.330 1.00 0.00 C ATOM 0 H1 LEU A 1 4.572 -3.246 -4.388 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.254 -3.292 -2.721 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.856 -3.345 -3.281 1.00 0.00 H new ATOM 0 HA LEU A 1 3.774 -5.397 -3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.694 -5.238 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.728 -6.698 -4.656 1.00 0.00 H new ATOM 0 HG LEU A 1 4.881 -4.083 -5.988 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.699 -5.133 -8.099 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.030 -4.917 -6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.302 -6.524 -7.167 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.371 -5.565 -7.286 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.965 -6.973 -6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.049 -5.695 -5.540 1.00 0.00 H new ATOM 26 N GLY A 2 5.166 -4.941 -1.134 1.00 0.00 N ATOM 27 CA GLY A 2 5.591 -5.397 0.192 1.00 0.00 C ATOM 28 C GLY A 2 4.615 -4.910 1.256 1.00 0.00 C ATOM 29 O GLY A 2 5.012 -4.551 2.364 1.00 0.00 O ATOM 0 H GLY A 2 4.764 -4.003 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.646 -6.485 0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.592 -5.024 0.409 1.00 0.00 H new ATOM 33 N LEU A 3 3.334 -4.895 0.901 1.00 0.00 N ATOM 34 CA LEU A 3 2.301 -4.440 1.822 1.00 0.00 C ATOM 35 C LEU A 3 2.716 -3.125 2.473 1.00 0.00 C ATOM 36 O LEU A 3 2.155 -2.717 3.491 1.00 0.00 O ATOM 37 CB LEU A 3 2.063 -5.492 2.909 1.00 0.00 C ATOM 38 CG LEU A 3 1.625 -6.820 2.278 1.00 0.00 C ATOM 39 CD1 LEU A 3 1.487 -7.873 3.381 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.270 -6.645 1.561 1.00 0.00 C ATOM 0 H LEU A 3 2.989 -5.191 -0.012 1.00 0.00 H new ATOM 0 HA LEU A 3 1.380 -4.287 1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.975 -5.640 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.299 -5.142 3.603 1.00 0.00 H new ATOM 0 HG LEU A 3 2.371 -7.138 1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.176 -8.821 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.446 -8.003 3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.741 -7.546 4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.032 -7.593 1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.484 -6.325 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.367 -5.892 0.779 1.00 0.00 H new ATOM 52 N LEU A 4 3.704 -2.467 1.877 1.00 0.00 N ATOM 53 CA LEU A 4 4.196 -1.198 2.398 1.00 0.00 C ATOM 54 C LEU A 4 3.101 -0.136 2.357 1.00 0.00 C ATOM 55 O LEU A 4 2.943 0.641 3.297 1.00 0.00 O ATOM 56 CB LEU A 4 5.395 -0.734 1.566 1.00 0.00 C ATOM 57 CG LEU A 4 6.603 -1.645 1.829 1.00 0.00 C ATOM 58 CD1 LEU A 4 7.680 -1.371 0.775 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.179 -1.400 3.241 1.00 0.00 C ATOM 0 H LEU A 4 4.179 -2.791 1.034 1.00 0.00 H new ATOM 0 HA LEU A 4 4.500 -1.341 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.141 -0.751 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.645 0.297 1.817 1.00 0.00 H new ATOM 0 HG LEU A 4 6.280 -2.684 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.540 -2.015 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.278 -1.575 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.990 -0.328 0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.034 -2.057 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.497 -0.361 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.413 -1.609 3.988 1.00 0.00 H new ATOM 71 N SER A 5 2.353 -0.115 1.257 1.00 0.00 N ATOM 72 CA SER A 5 1.273 0.851 1.092 1.00 0.00 C ATOM 73 C SER A 5 0.188 0.633 2.143 1.00 0.00 C ATOM 74 O SER A 5 -0.299 1.584 2.752 1.00 0.00 O ATOM 75 CB SER A 5 0.677 0.716 -0.308 1.00 0.00 C ATOM 76 OG SER A 5 0.185 -0.607 -0.490 1.00 0.00 O ATOM 0 H SER A 5 2.475 -0.753 0.471 1.00 0.00 H new ATOM 0 HA SER A 5 1.678 1.855 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.130 1.437 -0.442 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.434 0.940 -1.060 1.00 0.00 H new ATOM 0 HG SER A 5 -0.199 -0.693 -1.388 1.00 0.00 H new ATOM 82 N TYR A 6 -0.183 -0.626 2.352 1.00 0.00 N ATOM 83 CA TYR A 6 -1.205 -0.953 3.338 1.00 0.00 C ATOM 84 C TYR A 6 -0.693 -0.658 4.745 1.00 0.00 C ATOM 85 O TYR A 6 -1.420 -0.134 5.590 1.00 0.00 O ATOM 86 CB TYR A 6 -1.587 -2.431 3.222 1.00 0.00 C ATOM 87 CG TYR A 6 -2.364 -2.649 1.946 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.749 -2.448 1.931 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.700 -3.051 0.781 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.470 -2.647 0.749 1.00 0.00 C ATOM 91 CE2 TYR A 6 -2.422 -3.251 -0.401 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.809 -3.049 -0.417 1.00 0.00 C ATOM 93 OH TYR A 6 -4.523 -3.240 -1.583 1.00 0.00 O ATOM 0 H TYR A 6 0.205 -1.429 1.857 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.086 -0.340 3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.691 -3.051 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.186 -2.732 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.260 -2.140 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.631 -3.207 0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.538 -2.490 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.911 -3.561 -1.300 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.913 -3.517 -2.298 1.00 0.00 H new ATOM 103 N GLY A 7 0.570 -0.992 4.989 1.00 0.00 N ATOM 104 CA GLY A 7 1.175 -0.751 6.290 1.00 0.00 C ATOM 105 C GLY A 7 1.267 0.743 6.556 1.00 0.00 C ATOM 106 O GLY A 7 1.145 1.194 7.695 1.00 0.00 O ATOM 0 H GLY A 7 1.190 -1.428 4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.583 -1.231 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.169 -1.196 6.325 1.00 0.00 H new ATOM 110 N ALA A 8 1.494 1.506 5.493 1.00 0.00 N ATOM 111 CA ALA A 8 1.612 2.950 5.616 1.00 0.00 C ATOM 112 C ALA A 8 0.343 3.535 6.231 1.00 0.00 C ATOM 113 O ALA A 8 0.367 4.613 6.822 1.00 0.00 O ATOM 114 CB ALA A 8 1.848 3.576 4.241 1.00 0.00 C ATOM 0 H ALA A 8 1.599 1.150 4.543 1.00 0.00 H new ATOM 0 HA ALA A 8 2.459 3.174 6.265 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.935 4.658 4.344 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.767 3.177 3.813 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.010 3.340 3.585 1.00 0.00 H new ATOM 120 N GLY A 9 -0.765 2.810 6.080 1.00 0.00 N ATOM 121 CA GLY A 9 -2.051 3.250 6.623 1.00 0.00 C ATOM 122 C GLY A 9 -2.339 2.564 7.950 1.00 0.00 C ATOM 123 O GLY A 9 -2.503 3.219 8.981 1.00 0.00 O ATOM 0 H GLY A 9 -0.799 1.917 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.042 4.331 6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.847 3.026 5.912 1.00 0.00 H new