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+ 169:sc= 0.281 (180deg=0.157) 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 -8.804 -4.609 -0.869 1.00 0.00 C HETATM 2 O ACE A 6 -8.316 -4.769 0.245 1.00 0.00 O HETATM 3 CH3 ACE A 6 -8.377 -5.483 -2.036 1.00 0.00 C HETATM 0 H1 ACE A 6 -9.243 -6.019 -2.425 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.954 -4.858 -2.823 1.00 0.00 H new HETATM 0 H3 ACE A 6 -7.628 -6.199 -1.699 1.00 0.00 H new ATOM 7 N SER A 5 -9.732 -3.631 -1.146 1.00 0.00 N ATOM 8 CA SER A 5 -10.341 -2.703 -0.166 1.00 0.00 C ATOM 9 C SER A 5 -9.374 -1.539 0.231 1.00 0.00 C ATOM 10 O SER A 5 -9.759 -0.372 0.221 1.00 0.00 O ATOM 11 CB SER A 5 -10.963 -3.231 1.139 1.00 0.00 C ATOM 12 OG SER A 5 -12.067 -4.093 0.900 1.00 0.00 O ATOM 0 H SER A 5 -10.078 -3.475 -2.093 1.00 0.00 H new ATOM 0 HA SER A 5 -11.196 -2.394 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.204 -3.766 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.288 -2.389 1.751 1.00 0.00 H new ATOM 0 HG SER A 5 -12.429 -4.405 1.755 1.00 0.00 H new ATOM 18 N TYR A 4 -8.114 -1.908 0.625 1.00 0.00 N ATOM 19 CA TYR A 4 -7.119 -0.993 1.220 1.00 0.00 C ATOM 20 C TYR A 4 -5.940 -0.625 0.248 1.00 0.00 C ATOM 21 O TYR A 4 -5.598 -1.380 -0.659 1.00 0.00 O ATOM 22 CB TYR A 4 -6.490 -1.623 2.473 1.00 0.00 C ATOM 23 CG TYR A 4 -7.495 -2.115 3.505 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.302 -1.210 4.206 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.682 -3.480 3.740 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.259 -1.656 5.118 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.633 -3.944 4.654 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.426 -3.027 5.349 1.00 0.00 C ATOM 29 OH TYR A 4 -10.380 -3.406 6.251 1.00 0.00 O ATOM 0 H TYR A 4 -7.770 -2.864 0.531 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.674 -0.085 1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.863 -2.460 2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.835 -0.889 2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.182 -0.150 4.038 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.077 -4.194 3.202 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.873 -0.942 5.647 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.754 -5.004 4.822 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.396 -4.384 6.319 1.00 0.00 H new ATOM 39 N VAL A 3 -5.264 0.558 0.508 1.00 0.00 N ATOM 40 CA VAL A 3 -4.025 0.888 -0.220 1.00 0.00 C ATOM 41 C VAL A 3 -2.822 0.194 0.541 1.00 0.00 C ATOM 42 O VAL A 3 -2.505 0.517 1.685 1.00 0.00 O ATOM 43 CB VAL A 3 -3.789 2.409 -0.419 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.788 3.281 0.856 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.508 2.684 -1.231 1.00 0.00 C ATOM 0 H VAL A 3 -5.560 1.255 1.191 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.111 0.506 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.674 2.718 -0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.613 4.322 0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.752 3.193 1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.998 2.944 1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.376 3.759 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.648 2.269 -0.705 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.593 2.218 -2.213 1.00 0.00 H new ATOM 55 N LYS A 2 -2.109 -0.796 -0.129 1.00 0.00 N ATOM 56 CA LYS A 2 -1.017 -1.545 0.532 1.00 0.00 C ATOM 57 C LYS A 2 0.311 -0.699 0.394 1.00 0.00 C ATOM 58 O LYS A 2 1.246 -1.095 -0.297 1.00 0.00 O ATOM 59 CB LYS A 2 -0.861 -2.975 -0.031 1.00 0.00 C ATOM 60 CG LYS A 2 -2.099 -3.898 0.090 1.00 0.00 C ATOM 61 CD LYS A 2 -3.018 -3.918 -1.150 1.00 0.00 C ATOM 62 CE LYS A 2 -4.231 -4.858 -1.038 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.100 -4.406 0.045 1.00 0.00 N ATOM 0 H LYS A 2 -2.283 -1.069 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.256 -1.681 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.591 -2.901 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.025 -3.454 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.758 -4.914 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.685 -3.584 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.376 -2.906 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.427 -4.211 -2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.782 -4.872 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.897 -5.878 -0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.003 -4.920 0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.639 -4.589 0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.278 -3.386 -0.055 1.00 0.00 H new ATOM 76 N ALA A 1 0.371 0.487 1.105 1.00 0.00 N ATOM 77 CA ALA A 1 1.559 1.343 1.043 1.00 0.00 C ATOM 78 C ALA A 1 1.587 2.320 2.226 1.00 0.00 C ATOM 79 O ALA A 1 0.643 2.614 2.929 1.00 0.00 O ATOM 80 CB ALA A 1 1.653 2.160 -0.267 1.00 0.00 C ATOM 81 OXT ALA A 1 2.787 2.932 2.379 1.00 0.00 O ATOM 0 H ALA A 1 -0.378 0.839 1.701 1.00 0.00 H new ATOM 0 HA ALA A 1 2.412 0.666 1.082 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.554 2.773 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.693 1.480 -1.118 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.778 2.804 -0.358 1.00 0.00 H new TER 88 ALA A 1