USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=1 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= 0.0454 K(o=0.045,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ -119:sc= 0.943 (180deg=-0.283) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.246 21.570 20.649 1.00 0.00 N ATOM 57 CA ASN A 5 24.460 21.026 21.311 1.00 0.00 C ATOM 58 C ASN A 5 25.471 21.650 20.361 1.00 0.00 C ATOM 59 O ASN A 5 25.338 21.478 19.172 1.00 0.00 O ATOM 60 CB ASN A 5 24.572 19.497 21.204 1.00 0.00 C ATOM 61 CG ASN A 5 25.972 18.955 21.556 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.999 19.576 21.414 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.095 17.761 22.038 1.00 0.00 N ATOM 0 HA ASN A 5 24.535 21.231 22.379 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.837 19.040 21.867 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.318 19.193 20.189 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.019 17.398 22.273 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.268 17.182 22.183 1.00 0.00 H new ATOM 70 N PRO A 6 26.467 22.349 20.837 1.00 0.00 N ATOM 71 CA PRO A 6 27.426 23.035 19.927 1.00 0.00 C ATOM 72 C PRO A 6 28.115 22.107 18.950 1.00 0.00 C ATOM 73 O PRO A 6 28.761 22.513 17.993 1.00 0.00 O ATOM 74 CB PRO A 6 28.382 23.746 20.854 1.00 0.00 C ATOM 75 CG PRO A 6 27.751 23.692 22.297 1.00 0.00 C ATOM 76 CD PRO A 6 26.736 22.540 22.283 1.00 0.00 C ATOM 0 HA PRO A 6 26.914 23.729 19.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.360 23.265 20.843 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.531 24.778 20.537 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.520 23.523 23.051 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.264 24.636 22.544 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.143 21.638 22.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.829 22.794 22.832 1.00 0.00 H new ATOM 84 N LYS A 7 27.954 20.868 19.260 1.00 0.00 N ATOM 85 CA LYS A 7 28.528 19.768 18.445 1.00 0.00 C ATOM 86 C LYS A 7 27.307 18.924 17.999 1.00 0.00 C ATOM 87 O LYS A 7 27.351 17.702 18.006 1.00 0.00 O ATOM 88 CB LYS A 7 29.531 18.974 19.343 1.00 0.00 C ATOM 89 CG LYS A 7 30.964 19.599 19.184 1.00 0.00 C ATOM 90 CD LYS A 7 31.203 20.755 20.222 1.00 0.00 C ATOM 91 CE LYS A 7 32.146 21.855 19.653 1.00 0.00 C ATOM 92 NZ LYS A 7 31.462 22.609 18.549 1.00 0.00 N ATOM 0 H LYS A 7 27.429 20.553 20.075 1.00 0.00 H new ATOM 0 HA LYS A 7 29.087 20.095 17.568 1.00 0.00 H new ATOM 0 HB2 LYS A 7 29.216 19.014 20.386 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.544 17.923 19.054 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.718 18.824 19.320 1.00 0.00 H new ATOM 0 HG3 LYS A 7 31.084 19.986 18.172 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.247 21.201 20.496 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.635 20.342 21.134 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.434 22.543 20.448 1.00 0.00 H new ATOM 0 HE3 LYS A 7 33.062 21.399 19.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 31.998 22.493 17.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.499 22.238 18.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.414 23.618 18.796 1.00 0.00 H new