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= -0.804 K(o=-0.8,f=-1.5!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.287 22.153 20.859 1.00 0.00 N ATOM 57 CA ASN A 5 24.542 21.918 21.623 1.00 0.00 C ATOM 58 C ASN A 5 25.519 21.963 20.452 1.00 0.00 C ATOM 59 O ASN A 5 25.309 21.251 19.489 1.00 0.00 O ATOM 60 CB ASN A 5 24.685 20.554 22.238 1.00 0.00 C ATOM 61 CG ASN A 5 25.787 20.689 23.314 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.705 21.565 24.154 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.773 19.862 23.357 1.00 0.00 N ATOM 0 HA ASN A 5 24.646 22.609 22.460 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.745 20.224 22.681 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.961 19.814 21.487 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.476 19.945 24.091 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.851 19.124 22.657 1.00 0.00 H new ATOM 70 N PRO A 6 26.579 22.727 20.497 1.00 0.00 N ATOM 71 CA PRO A 6 27.285 23.202 19.247 1.00 0.00 C ATOM 72 C PRO A 6 28.044 22.063 18.557 1.00 0.00 C ATOM 73 O PRO A 6 28.767 22.252 17.588 1.00 0.00 O ATOM 74 CB PRO A 6 28.167 24.307 19.696 1.00 0.00 C ATOM 75 CG PRO A 6 28.353 24.152 21.231 1.00 0.00 C ATOM 76 CD PRO A 6 27.226 23.192 21.737 1.00 0.00 C ATOM 0 HA PRO A 6 26.587 23.552 18.486 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.129 24.263 19.186 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.724 25.274 19.458 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.338 23.745 21.460 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.285 25.120 21.727 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.636 22.361 22.311 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.521 23.710 22.387 1.00 0.00 H new ATOM 84 N LYS A 7 27.840 20.937 19.157 1.00 0.00 N ATOM 85 CA LYS A 7 28.463 19.684 18.685 1.00 0.00 C ATOM 86 C LYS A 7 27.350 18.728 18.161 1.00 0.00 C ATOM 87 O LYS A 7 27.577 17.542 18.017 1.00 0.00 O ATOM 88 CB LYS A 7 29.264 19.058 19.913 1.00 0.00 C ATOM 89 CG LYS A 7 30.715 19.705 20.064 1.00 0.00 C ATOM 90 CD LYS A 7 30.944 20.399 21.472 1.00 0.00 C ATOM 91 CE LYS A 7 31.524 21.858 21.334 1.00 0.00 C ATOM 92 NZ LYS A 7 33.026 21.886 21.350 1.00 0.00 N ATOM 0 H LYS A 7 27.249 20.829 19.981 1.00 0.00 H new ATOM 0 HA LYS A 7 29.156 19.857 17.861 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.699 19.213 20.832 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.359 17.981 19.774 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.468 18.930 19.921 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.862 20.442 19.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.999 20.436 22.014 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.628 19.793 22.066 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.166 22.301 20.405 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.144 22.475 22.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.356 22.868 21.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.371 21.489 22.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.392 21.321 20.558 1.00 0.00 H new