USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 hydrogens (3 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 2 LYS NZ :NH3+ 164:sc= -0.0232 (180deg=-0.226) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -7.754 -3.627 -2.918 1.00 0.00 C HETATM 2 O ACE A 6 -7.814 -4.377 -1.951 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.786 -3.897 -4.057 1.00 0.00 C HETATM 0 H1 ACE A 6 -7.343 -4.024 -4.985 1.00 0.00 H new HETATM 0 H2 ACE A 6 -6.099 -3.057 -4.158 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.220 -4.805 -3.846 1.00 0.00 H new ATOM 7 N SER A 5 -8.541 -2.504 -3.037 1.00 0.00 N ATOM 8 CA SER A 5 -9.509 -2.006 -2.028 1.00 0.00 C ATOM 9 C SER A 5 -8.773 -1.273 -0.859 1.00 0.00 C ATOM 10 O SER A 5 -9.015 -0.103 -0.578 1.00 0.00 O ATOM 11 CB SER A 5 -10.521 -2.970 -1.378 1.00 0.00 C ATOM 12 OG SER A 5 -11.383 -3.660 -2.266 1.00 0.00 O ATOM 0 H SER A 5 -8.508 -1.912 -3.867 1.00 0.00 H new ATOM 0 HA SER A 5 -10.117 -1.364 -2.666 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.968 -3.706 -0.795 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.133 -2.403 -0.677 1.00 0.00 H new ATOM 0 HG SER A 5 -11.981 -4.244 -1.754 1.00 0.00 H new ATOM 18 N TYR A 4 -7.849 -2.032 -0.182 1.00 0.00 N ATOM 19 CA TYR A 4 -6.964 -1.487 0.848 1.00 0.00 C ATOM 20 C TYR A 4 -5.741 -0.724 0.215 1.00 0.00 C ATOM 21 O TYR A 4 -5.165 -1.147 -0.787 1.00 0.00 O ATOM 22 CB TYR A 4 -6.381 -2.589 1.744 1.00 0.00 C ATOM 23 CG TYR A 4 -7.408 -3.451 2.463 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.028 -3.001 3.635 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.789 -4.698 1.956 1.00 0.00 C ATOM 26 CE1 TYR A 4 -8.989 -3.777 4.286 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.751 -5.488 2.593 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.357 -5.024 3.766 1.00 0.00 C ATOM 29 OH TYR A 4 -10.305 -5.737 4.444 1.00 0.00 O ATOM 0 H TYR A 4 -7.716 -3.029 -0.350 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.583 -0.808 1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.751 -3.236 1.133 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.734 -2.125 2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.758 -2.038 4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.328 -5.060 1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.450 -3.415 5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.024 -6.449 2.183 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.472 -6.584 3.979 1.00 0.00 H new ATOM 39 N VAL A 3 -5.283 0.405 0.877 1.00 0.00 N ATOM 40 CA VAL A 3 -4.135 1.182 0.359 1.00 0.00 C ATOM 41 C VAL A 3 -2.853 0.527 1.003 1.00 0.00 C ATOM 42 O VAL A 3 -2.275 1.049 1.953 1.00 0.00 O ATOM 43 CB VAL A 3 -4.270 2.695 0.654 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.113 3.510 0.041 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.610 3.282 0.154 1.00 0.00 C ATOM 0 H VAL A 3 -5.690 0.769 1.739 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.078 1.139 -0.729 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.235 2.778 1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.249 4.566 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.166 3.166 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.105 3.374 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.651 4.346 0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.688 3.144 -0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.437 2.771 0.646 1.00 0.00 H new ATOM 55 N LYS A 2 -2.397 -0.656 0.439 1.00 0.00 N ATOM 56 CA LYS A 2 -1.250 -1.402 0.999 1.00 0.00 C ATOM 57 C LYS A 2 0.095 -0.840 0.398 1.00 0.00 C ATOM 58 O LYS A 2 0.901 -1.577 -0.161 1.00 0.00 O ATOM 59 CB LYS A 2 -1.431 -2.933 0.865 1.00 0.00 C ATOM 60 CG LYS A 2 -1.542 -3.622 -0.518 1.00 0.00 C ATOM 61 CD LYS A 2 -2.784 -3.312 -1.377 1.00 0.00 C ATOM 62 CE LYS A 2 -2.921 -4.192 -2.631 1.00 0.00 C ATOM 63 NZ LYS A 2 -3.152 -5.584 -2.255 1.00 0.00 N ATOM 0 H LYS A 2 -2.813 -1.087 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.199 -1.239 2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.591 -3.397 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.331 -3.194 1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.658 -3.354 -1.098 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.505 -4.700 -0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.676 -3.434 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.748 -2.266 -1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.746 -3.833 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.017 -4.117 -3.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.508 -6.111 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.260 -6.009 -1.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.854 -5.625 -1.488 1.00 0.00 H new ATOM 76 N ALA A 1 0.334 0.512 0.576 1.00 0.00 N ATOM 77 CA ALA A 1 1.555 1.135 0.060 1.00 0.00 C ATOM 78 C ALA A 1 1.809 2.483 0.749 1.00 0.00 C ATOM 79 O ALA A 1 0.990 3.131 1.368 1.00 0.00 O ATOM 80 CB ALA A 1 1.506 1.370 -1.467 1.00 0.00 C ATOM 81 OXT ALA A 1 3.056 2.964 0.527 1.00 0.00 O ATOM 0 H ALA A 1 -0.298 1.149 1.061 1.00 0.00 H new ATOM 0 HA ALA A 1 2.363 0.436 0.276 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.437 1.834 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.377 0.416 -1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.670 2.026 -1.707 1.00 0.00 H new TER 88 ALA A 1