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 Set 1.1: A 2 LYS NZ :NH3+ 151:sc=-0.00562 (180deg=-0.393) USER MOD Set 1.2: A 5 SER OG : rot -45:sc= 1.11 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -8.157 -3.674 -3.363 1.00 0.00 C HETATM 2 O ACE A 6 -7.529 -4.487 -2.695 1.00 0.00 O HETATM 3 CH3 ACE A 6 -7.802 -3.425 -4.820 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.661 -3.659 -5.449 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.529 -2.378 -4.954 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.961 -4.059 -5.103 1.00 0.00 H new ATOM 7 N SER A 5 -9.219 -2.952 -2.862 1.00 0.00 N ATOM 8 CA SER A 5 -9.636 -2.899 -1.436 1.00 0.00 C ATOM 9 C SER A 5 -8.780 -1.780 -0.715 1.00 0.00 C ATOM 10 O SER A 5 -8.955 -0.587 -0.953 1.00 0.00 O ATOM 11 CB SER A 5 -9.791 -4.176 -0.593 1.00 0.00 C ATOM 12 OG SER A 5 -8.652 -4.952 -0.230 1.00 0.00 O ATOM 0 H SER A 5 -9.814 -2.382 -3.464 1.00 0.00 H new ATOM 0 HA SER A 5 -10.698 -2.665 -1.502 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.292 -3.891 0.332 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.470 -4.836 -1.133 1.00 0.00 H new ATOM 0 HG SER A 5 -8.071 -5.066 -1.011 1.00 0.00 H new ATOM 18 N TYR A 4 -7.831 -2.179 0.208 1.00 0.00 N ATOM 19 CA TYR A 4 -7.048 -1.214 0.997 1.00 0.00 C ATOM 20 C TYR A 4 -5.778 -0.671 0.244 1.00 0.00 C ATOM 21 O TYR A 4 -5.210 -1.319 -0.633 1.00 0.00 O ATOM 22 CB TYR A 4 -6.559 -1.858 2.305 1.00 0.00 C ATOM 23 CG TYR A 4 -7.657 -2.494 3.146 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.602 -1.701 3.810 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.788 -3.883 3.233 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.641 -2.280 4.540 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.823 -4.480 3.959 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.758 -3.673 4.617 1.00 0.00 C ATOM 29 OH TYR A 4 -10.798 -4.182 5.341 1.00 0.00 O ATOM 0 H TYR A 4 -7.610 -3.155 0.405 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.726 -0.381 1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.816 -2.619 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.055 -1.098 2.903 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.525 -0.625 3.756 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.071 -4.512 2.726 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.358 -1.651 5.047 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.900 -5.556 4.012 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.767 -5.161 5.314 1.00 0.00 H new ATOM 39 N VAL A 3 -5.291 0.554 0.674 1.00 0.00 N ATOM 40 CA VAL A 3 -4.090 1.151 0.059 1.00 0.00 C ATOM 41 C VAL A 3 -2.858 0.459 0.766 1.00 0.00 C ATOM 42 O VAL A 3 -2.363 0.915 1.794 1.00 0.00 O ATOM 43 CB VAL A 3 -4.055 2.690 0.194 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.795 3.296 -0.453 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.310 3.364 -0.405 1.00 0.00 C ATOM 0 H VAL A 3 -5.711 1.111 1.418 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.077 0.978 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.035 2.889 1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.811 4.380 -0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.907 2.891 0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.775 3.047 -1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.235 4.445 -0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.382 3.122 -1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.199 3.002 0.111 1.00 0.00 H new ATOM 55 N LYS A 2 -2.340 -0.681 0.163 1.00 0.00 N ATOM 56 CA LYS A 2 -1.256 -1.475 0.781 1.00 0.00 C ATOM 57 C LYS A 2 0.122 -0.809 0.388 1.00 0.00 C ATOM 58 O LYS A 2 0.920 -1.386 -0.347 1.00 0.00 O ATOM 59 CB LYS A 2 -1.374 -2.926 0.286 1.00 0.00 C ATOM 60 CG LYS A 2 -2.670 -3.680 0.683 1.00 0.00 C ATOM 61 CD LYS A 2 -3.115 -4.635 -0.441 1.00 0.00 C ATOM 62 CE LYS A 2 -4.306 -5.556 -0.134 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.493 -4.754 0.145 1.00 0.00 N ATOM 0 H LYS A 2 -2.665 -1.044 -0.733 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.325 -1.491 1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.297 -2.925 -0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.520 -3.488 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.501 -4.245 1.600 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.464 -2.963 0.892 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.365 -4.036 -1.317 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.264 -5.259 -0.714 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.493 -6.217 -0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.075 -6.191 0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.344 -5.287 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.532 -4.534 1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.450 -3.869 -0.400 1.00 0.00 H new ATOM 76 N ALA A 1 0.388 0.437 0.929 1.00 0.00 N ATOM 77 CA ALA A 1 1.610 1.164 0.573 1.00 0.00 C ATOM 78 C ALA A 1 1.906 2.271 1.594 1.00 0.00 C ATOM 79 O ALA A 1 1.114 2.744 2.382 1.00 0.00 O ATOM 80 CB ALA A 1 1.542 1.805 -0.833 1.00 0.00 C ATOM 81 OXT ALA A 1 3.160 2.773 1.482 1.00 0.00 O ATOM 0 H ALA A 1 -0.222 0.921 1.588 1.00 0.00 H new ATOM 0 HA ALA A 1 2.406 0.420 0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.475 2.329 -1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.390 1.027 -1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.713 2.512 -0.871 1.00 0.00 H new TER 88 ALA A 1