USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 26 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 5 ASN : amide:sc= -0.179 X(o=-0.18,f=-0.11) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.006 21.656 20.438 1.00 0.00 N ATOM 57 CA ASN A 5 24.224 21.278 21.234 1.00 0.00 C ATOM 58 C ASN A 5 25.347 21.645 20.276 1.00 0.00 C ATOM 59 O ASN A 5 25.245 21.317 19.112 1.00 0.00 O ATOM 60 CB ASN A 5 24.317 19.781 21.505 1.00 0.00 C ATOM 61 CG ASN A 5 25.255 19.485 22.664 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.020 19.865 23.794 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.344 18.805 22.470 1.00 0.00 N ATOM 0 HA ASN A 5 24.235 21.764 22.209 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.325 19.388 21.728 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.669 19.269 20.610 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.968 18.607 23.252 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.576 18.469 21.535 1.00 0.00 H new ATOM 70 N PRO A 6 26.386 22.290 20.725 1.00 0.00 N ATOM 71 CA PRO A 6 27.396 22.855 19.769 1.00 0.00 C ATOM 72 C PRO A 6 28.185 21.788 19.018 1.00 0.00 C ATOM 73 O PRO A 6 28.953 22.045 18.108 1.00 0.00 O ATOM 74 CB PRO A 6 28.291 23.720 20.610 1.00 0.00 C ATOM 75 CG PRO A 6 27.836 23.610 22.094 1.00 0.00 C ATOM 76 CD PRO A 6 26.710 22.544 22.162 1.00 0.00 C ATOM 0 HA PRO A 6 26.901 23.417 18.977 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.329 23.402 20.508 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.240 24.756 20.274 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.673 23.324 22.731 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.474 24.572 22.456 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.045 21.637 22.665 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.842 22.910 22.711 1.00 0.00 H new ATOM 84 N LYS A 7 27.921 20.601 19.462 1.00 0.00 N ATOM 85 CA LYS A 7 28.596 19.414 18.859 1.00 0.00 C ATOM 86 C LYS A 7 27.705 18.841 17.756 1.00 0.00 C ATOM 87 O LYS A 7 28.141 17.967 17.038 1.00 0.00 O ATOM 88 CB LYS A 7 28.844 18.361 19.960 1.00 0.00 C ATOM 89 CG LYS A 7 29.347 19.002 21.311 1.00 0.00 C ATOM 90 CD LYS A 7 30.892 19.203 21.291 1.00 0.00 C ATOM 91 CE LYS A 7 31.397 19.562 22.723 1.00 0.00 C ATOM 92 NZ LYS A 7 32.497 20.563 22.672 1.00 0.00 N ATOM 0 H LYS A 7 27.267 20.393 20.217 1.00 0.00 H new ATOM 0 HA LYS A 7 29.554 19.701 18.425 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.922 17.810 20.145 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.581 17.639 19.608 1.00 0.00 H new ATOM 0 HG2 LYS A 7 28.854 19.961 21.469 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.071 18.360 22.148 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.382 18.295 20.940 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.156 19.997 20.593 1.00 0.00 H new ATOM 0 HE2 LYS A 7 30.571 19.956 23.314 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.746 18.660 23.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.812 20.782 23.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.294 20.176 22.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.155 21.432 22.214 1.00 0.00 H new