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+ -177:sc= -2.75! (180deg=-2.97!) 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 -9.234 -4.764 1.275 1.00 0.00 C HETATM 2 O ACE A 6 -8.583 -4.623 0.246 1.00 0.00 O HETATM 3 CH3 ACE A 6 -9.056 -5.997 2.146 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.730 -5.695 3.141 1.00 0.00 H new HETATM 0 H2 ACE A 6 -10.004 -6.530 2.221 1.00 0.00 H new HETATM 0 H3 ACE A 6 -8.306 -6.651 1.701 1.00 0.00 H new ATOM 7 N SER A 5 -10.140 -3.823 1.709 1.00 0.00 N ATOM 8 CA SER A 5 -10.542 -2.660 0.881 1.00 0.00 C ATOM 9 C SER A 5 -9.530 -1.457 1.069 1.00 0.00 C ATOM 10 O SER A 5 -9.939 -0.336 1.360 1.00 0.00 O ATOM 11 CB SER A 5 -11.965 -2.192 1.219 1.00 0.00 C ATOM 12 OG SER A 5 -12.970 -3.193 1.157 1.00 0.00 O ATOM 0 H SER A 5 -10.594 -3.859 2.622 1.00 0.00 H new ATOM 0 HA SER A 5 -10.523 -2.985 -0.159 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.960 -1.769 2.223 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.236 -1.387 0.535 1.00 0.00 H new ATOM 0 HG SER A 5 -13.837 -2.800 1.389 1.00 0.00 H new ATOM 18 N TYR A 4 -8.187 -1.729 0.852 1.00 0.00 N ATOM 19 CA TYR A 4 -7.139 -0.811 1.349 1.00 0.00 C ATOM 20 C TYR A 4 -5.947 -0.609 0.345 1.00 0.00 C ATOM 21 O TYR A 4 -5.593 -1.504 -0.419 1.00 0.00 O ATOM 22 CB TYR A 4 -6.528 -1.313 2.668 1.00 0.00 C ATOM 23 CG TYR A 4 -7.557 -1.680 3.728 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.475 -0.732 4.197 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.670 -2.989 4.202 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.468 -1.081 5.111 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.649 -3.354 5.130 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.555 -2.393 5.592 1.00 0.00 C ATOM 29 OH TYR A 4 -10.548 -2.676 6.487 1.00 0.00 O ATOM 0 H TYR A 4 -7.838 -2.548 0.354 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.658 0.138 1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.909 -2.186 2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.869 -0.542 3.068 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.413 0.287 3.844 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.982 -3.739 3.842 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.173 -0.336 5.449 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.706 -4.371 5.488 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.499 -3.621 6.742 1.00 0.00 H new ATOM 39 N VAL A 3 -5.276 0.606 0.406 1.00 0.00 N ATOM 40 CA VAL A 3 -4.038 0.800 -0.369 1.00 0.00 C ATOM 41 C VAL A 3 -2.838 0.057 0.347 1.00 0.00 C ATOM 42 O VAL A 3 -2.638 0.163 1.557 1.00 0.00 O ATOM 43 CB VAL A 3 -3.679 2.292 -0.606 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.464 3.135 0.670 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.468 2.467 -1.544 1.00 0.00 C ATOM 0 H VAL A 3 -5.573 1.409 0.960 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.216 0.371 -1.355 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.577 2.682 -1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.218 4.160 0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.376 3.130 1.267 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.646 2.711 1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.260 3.529 -1.676 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.597 1.978 -1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.690 2.018 -2.512 1.00 0.00 H new ATOM 55 N LYS A 2 -1.981 -0.692 -0.449 1.00 0.00 N ATOM 56 CA LYS A 2 -0.895 -1.524 0.109 1.00 0.00 C ATOM 57 C LYS A 2 0.398 -0.654 0.364 1.00 0.00 C ATOM 58 O LYS A 2 1.498 -1.016 -0.046 1.00 0.00 O ATOM 59 CB LYS A 2 -0.671 -2.764 -0.786 1.00 0.00 C ATOM 60 CG LYS A 2 -0.130 -2.617 -2.235 1.00 0.00 C ATOM 61 CD LYS A 2 -0.805 -1.695 -3.276 1.00 0.00 C ATOM 62 CE LYS A 2 -2.203 -2.070 -3.794 1.00 0.00 C ATOM 63 NZ LYS A 2 -3.216 -1.951 -2.754 1.00 0.00 N ATOM 0 H LYS A 2 -2.041 -0.720 -1.467 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.177 -1.908 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.016 -3.422 -0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.625 -3.286 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.906 -2.289 -2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.114 -3.618 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.869 -0.697 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.140 -1.626 -4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.465 -1.424 -4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.188 -3.092 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.136 -2.261 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.953 -2.547 -1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.283 -0.960 -2.447 1.00 0.00 H new ATOM 76 N ALA A 1 0.238 0.499 1.113 1.00 0.00 N ATOM 77 CA ALA A 1 1.373 1.362 1.435 1.00 0.00 C ATOM 78 C ALA A 1 1.129 2.247 2.693 1.00 0.00 C ATOM 79 O ALA A 1 1.943 3.024 3.151 1.00 0.00 O ATOM 80 CB ALA A 1 1.819 2.245 0.253 1.00 0.00 C ATOM 81 OXT ALA A 1 -0.079 2.129 3.307 1.00 0.00 O ATOM 0 H ALA A 1 -0.656 0.820 1.483 1.00 0.00 H new ATOM 0 HA ALA A 1 2.183 0.669 1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.665 2.861 0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.114 1.611 -0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.994 2.888 -0.053 1.00 0.00 H new TER 88 ALA A 1