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+ -157:sc= -0.0582 (180deg=-0.733) 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 5.019 -8.378 1.313 1.00 0.00 N ATOM 8 CA LEU A 1 3.678 -8.749 0.884 1.00 0.00 C ATOM 9 C LEU A 1 3.036 -7.602 0.112 1.00 0.00 C ATOM 10 O LEU A 1 2.354 -7.816 -0.890 1.00 0.00 O ATOM 11 CB LEU A 1 2.815 -9.088 2.101 1.00 0.00 C ATOM 12 CG LEU A 1 3.303 -10.391 2.753 1.00 0.00 C ATOM 13 CD1 LEU A 1 2.614 -10.554 4.112 1.00 0.00 C ATOM 14 CD2 LEU A 1 2.975 -11.605 1.859 1.00 0.00 C ATOM 0 H1 LEU A 1 5.581 -9.237 1.478 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.473 -7.803 0.575 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.962 -7.828 2.194 1.00 0.00 H new ATOM 0 HA LEU A 1 3.749 -9.622 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.857 -8.273 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.773 -9.192 1.799 1.00 0.00 H new ATOM 0 HG LEU A 1 4.384 -10.341 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.953 -11.476 4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.864 -9.707 4.751 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.534 -10.595 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.329 -12.517 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.897 -11.668 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.467 -11.489 0.893 1.00 0.00 H new ATOM 26 N GLY A 2 3.256 -6.379 0.596 1.00 0.00 N ATOM 27 CA GLY A 2 2.694 -5.182 -0.037 1.00 0.00 C ATOM 28 C GLY A 2 1.813 -4.434 0.950 1.00 0.00 C ATOM 29 O GLY A 2 1.445 -3.279 0.729 1.00 0.00 O ATOM 0 H GLY A 2 3.820 -6.190 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.498 -4.533 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.112 -5.464 -0.914 1.00 0.00 H new ATOM 33 N LEU A 3 1.484 -5.109 2.039 1.00 0.00 N ATOM 34 CA LEU A 3 0.645 -4.530 3.080 1.00 0.00 C ATOM 35 C LEU A 3 1.343 -3.341 3.733 1.00 0.00 C ATOM 36 O LEU A 3 0.707 -2.346 4.077 1.00 0.00 O ATOM 37 CB LEU A 3 0.336 -5.590 4.136 1.00 0.00 C ATOM 38 CG LEU A 3 -0.216 -6.848 3.454 1.00 0.00 C ATOM 39 CD1 LEU A 3 -0.455 -7.930 4.512 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.541 -6.520 2.744 1.00 0.00 C ATOM 0 H LEU A 3 1.787 -6.065 2.227 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.284 -4.182 2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.239 -5.834 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.389 -5.204 4.852 1.00 0.00 H new ATOM 0 HG LEU A 3 0.503 -7.206 2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.848 -8.827 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.486 -8.166 5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.173 -7.567 5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.927 -7.418 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.266 -6.160 3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.370 -5.749 1.992 1.00 0.00 H new ATOM 52 N LEU A 4 2.654 -3.462 3.908 1.00 0.00 N ATOM 53 CA LEU A 4 3.439 -2.400 4.529 1.00 0.00 C ATOM 54 C LEU A 4 3.371 -1.119 3.705 1.00 0.00 C ATOM 55 O LEU A 4 3.304 -0.024 4.261 1.00 0.00 O ATOM 56 CB LEU A 4 4.897 -2.838 4.676 1.00 0.00 C ATOM 57 CG LEU A 4 5.008 -3.947 5.733 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.426 -4.528 5.701 1.00 0.00 C ATOM 59 CD2 LEU A 4 4.704 -3.385 7.141 1.00 0.00 C ATOM 0 H LEU A 4 3.195 -4.281 3.630 1.00 0.00 H new ATOM 0 HA LEU A 4 3.019 -2.203 5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.276 -3.197 3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.514 -1.987 4.964 1.00 0.00 H new ATOM 0 HG LEU A 4 4.282 -4.729 5.510 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.513 -5.316 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.628 -4.941 4.713 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.147 -3.740 5.919 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.787 -4.184 7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.417 -2.596 7.380 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.693 -2.978 7.160 1.00 0.00 H new ATOM 71 N SER A 5 3.396 -1.254 2.384 1.00 0.00 N ATOM 72 CA SER A 5 3.339 -0.080 1.522 1.00 0.00 C ATOM 73 C SER A 5 2.077 0.726 1.816 1.00 0.00 C ATOM 74 O SER A 5 2.131 1.949 1.946 1.00 0.00 O ATOM 75 CB SER A 5 3.346 -0.509 0.056 1.00 0.00 C ATOM 76 OG SER A 5 4.551 -1.211 -0.223 1.00 0.00 O ATOM 0 H SER A 5 3.454 -2.147 1.894 1.00 0.00 H new ATOM 0 HA SER A 5 4.212 0.542 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.485 -1.144 -0.153 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.262 0.364 -0.591 1.00 0.00 H new ATOM 0 HG SER A 5 4.558 -1.489 -1.163 1.00 0.00 H new ATOM 82 N TYR A 6 0.949 0.034 1.937 1.00 0.00 N ATOM 83 CA TYR A 6 -0.311 0.703 2.238 1.00 0.00 C ATOM 84 C TYR A 6 -0.301 1.231 3.670 1.00 0.00 C ATOM 85 O TYR A 6 -0.781 2.330 3.945 1.00 0.00 O ATOM 86 CB TYR A 6 -1.484 -0.263 2.054 1.00 0.00 C ATOM 87 CG TYR A 6 -1.575 -0.675 0.604 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.062 0.227 -0.351 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.175 -1.959 0.210 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.149 -0.153 -1.695 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.263 -2.340 -1.134 1.00 0.00 C ATOM 92 CZ TYR A 6 -1.748 -1.437 -2.087 1.00 0.00 C ATOM 93 OH TYR A 6 -1.834 -1.813 -3.413 1.00 0.00 O ATOM 0 H TYR A 6 0.881 -0.978 1.833 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.428 1.540 1.550 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.348 -1.141 2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.413 0.213 2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.371 1.217 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.798 -2.656 0.944 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.525 0.543 -2.430 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.957 -3.331 -1.436 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.515 -2.734 -3.513 1.00 0.00 H new ATOM 103 N GLY A 7 0.255 0.429 4.581 1.00 0.00 N ATOM 104 CA GLY A 7 0.337 0.801 5.995 1.00 0.00 C ATOM 105 C GLY A 7 1.748 1.247 6.355 1.00 0.00 C ATOM 106 O GLY A 7 2.229 0.999 7.460 1.00 0.00 O ATOM 0 H GLY A 7 0.656 -0.484 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.368 1.605 6.206 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.049 -0.047 6.616 1.00 0.00 H new ATOM 110 N ALA A 8 2.409 1.899 5.407 1.00 0.00 N ATOM 111 CA ALA A 8 3.771 2.372 5.622 1.00 0.00 C ATOM 112 C ALA A 8 3.836 3.331 6.808 1.00 0.00 C ATOM 113 O ALA A 8 4.850 3.400 7.501 1.00 0.00 O ATOM 114 CB ALA A 8 4.282 3.080 4.365 1.00 0.00 C ATOM 0 H ALA A 8 2.027 2.112 4.486 1.00 0.00 H new ATOM 0 HA ALA A 8 4.400 1.508 5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.300 3.431 4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.272 2.384 3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.638 3.930 4.139 1.00 0.00 H new ATOM 120 N GLY A 9 2.754 4.071 7.038 1.00 0.00 N ATOM 121 CA GLY A 9 2.716 5.020 8.148 1.00 0.00 C ATOM 122 C GLY A 9 1.282 5.292 8.580 1.00 0.00 C ATOM 123 O GLY A 9 1.013 5.544 9.754 1.00 0.00 O ATOM 0 H GLY A 9 1.902 4.033 6.479 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.285 4.625 8.990 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.194 5.953 7.850 1.00 0.00 H new