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= -0.671 X(o=-0.67,f=-0.97) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 22.970 21.652 20.864 1.00 0.00 N ATOM 57 CA ASN A 5 24.286 21.391 21.541 1.00 0.00 C ATOM 58 C ASN A 5 25.342 21.658 20.484 1.00 0.00 C ATOM 59 O ASN A 5 25.131 21.301 19.340 1.00 0.00 O ATOM 60 CB ASN A 5 24.457 19.936 22.012 1.00 0.00 C ATOM 61 CG ASN A 5 25.260 19.937 23.312 1.00 0.00 C ATOM 62 OD1 ASN A 5 24.923 20.636 24.247 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.310 19.197 23.455 1.00 0.00 N ATOM 0 HA ASN A 5 24.359 22.020 22.428 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.483 19.472 22.169 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.971 19.349 21.250 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.828 19.212 24.333 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.620 18.598 22.690 1.00 0.00 H new ATOM 70 N PRO A 6 26.462 22.258 20.809 1.00 0.00 N ATOM 71 CA PRO A 6 27.395 22.756 19.754 1.00 0.00 C ATOM 72 C PRO A 6 28.149 21.678 19.003 1.00 0.00 C ATOM 73 O PRO A 6 28.978 21.921 18.145 1.00 0.00 O ATOM 74 CB PRO A 6 28.322 23.679 20.479 1.00 0.00 C ATOM 75 CG PRO A 6 28.068 23.546 22.010 1.00 0.00 C ATOM 76 CD PRO A 6 26.931 22.518 22.197 1.00 0.00 C ATOM 0 HA PRO A 6 26.832 23.245 18.959 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.358 23.433 20.246 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.158 24.707 20.157 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.972 23.217 22.523 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.790 24.509 22.439 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.289 21.607 22.676 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.131 22.914 22.823 1.00 0.00 H new ATOM 84 N LYS A 7 27.803 20.499 19.374 1.00 0.00 N ATOM 85 CA LYS A 7 28.404 19.270 18.774 1.00 0.00 C ATOM 86 C LYS A 7 27.397 18.677 17.789 1.00 0.00 C ATOM 87 O LYS A 7 27.742 17.801 17.024 1.00 0.00 O ATOM 88 CB LYS A 7 28.702 18.243 19.897 1.00 0.00 C ATOM 89 CG LYS A 7 30.154 18.423 20.481 1.00 0.00 C ATOM 90 CD LYS A 7 31.001 17.136 20.248 1.00 0.00 C ATOM 91 CE LYS A 7 30.735 16.063 21.356 1.00 0.00 C ATOM 92 NZ LYS A 7 30.508 14.722 20.750 1.00 0.00 N ATOM 0 H LYS A 7 27.104 20.314 20.094 1.00 0.00 H new ATOM 0 HA LYS A 7 29.333 19.513 18.259 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.971 18.357 20.698 1.00 0.00 H new ATOM 0 HB3 LYS A 7 28.590 17.232 19.505 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.640 19.276 20.007 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.099 18.641 21.548 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.765 16.716 19.270 1.00 0.00 H new ATOM 0 HD3 LYS A 7 32.060 17.394 20.237 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.584 16.020 22.038 1.00 0.00 H new ATOM 0 HE3 LYS A 7 29.866 16.352 21.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 30.334 14.026 21.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 29.683 14.762 20.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.348 14.440 20.206 1.00 0.00 H new