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= -1.49 K(o=-1.5,f=-3.7!) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0375 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.016 22.092 20.445 1.00 0.00 N ATOM 57 CA ASN A 5 24.207 21.677 21.259 1.00 0.00 C ATOM 58 C ASN A 5 25.351 21.905 20.306 1.00 0.00 C ATOM 59 O ASN A 5 25.246 21.511 19.167 1.00 0.00 O ATOM 60 CB ASN A 5 24.197 20.175 21.630 1.00 0.00 C ATOM 61 CG ASN A 5 25.244 19.888 22.683 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.443 20.651 23.617 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.948 18.812 22.596 1.00 0.00 N ATOM 0 HA ASN A 5 24.248 22.224 22.201 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.212 19.891 22.000 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.390 19.573 20.742 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.658 18.609 23.300 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.796 18.164 21.823 1.00 0.00 H new ATOM 70 N PRO A 6 26.427 22.515 20.725 1.00 0.00 N ATOM 71 CA PRO A 6 27.420 23.000 19.732 1.00 0.00 C ATOM 72 C PRO A 6 28.139 21.860 19.022 1.00 0.00 C ATOM 73 O PRO A 6 28.930 22.060 18.113 1.00 0.00 O ATOM 74 CB PRO A 6 28.375 23.873 20.514 1.00 0.00 C ATOM 75 CG PRO A 6 28.019 23.718 22.034 1.00 0.00 C ATOM 76 CD PRO A 6 26.787 22.795 22.137 1.00 0.00 C ATOM 0 HA PRO A 6 26.934 23.555 18.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.407 23.574 20.329 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.285 24.914 20.203 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.861 23.295 22.582 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.806 24.691 22.478 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.020 21.878 22.679 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.968 23.280 22.669 1.00 0.00 H new ATOM 84 N LYS A 7 27.807 20.706 19.521 1.00 0.00 N ATOM 85 CA LYS A 7 28.369 19.434 18.999 1.00 0.00 C ATOM 86 C LYS A 7 27.206 18.612 18.420 1.00 0.00 C ATOM 87 O LYS A 7 27.237 17.392 18.443 1.00 0.00 O ATOM 88 CB LYS A 7 29.066 18.670 20.151 1.00 0.00 C ATOM 89 CG LYS A 7 30.232 19.524 20.808 1.00 0.00 C ATOM 90 CD LYS A 7 30.155 19.368 22.345 1.00 0.00 C ATOM 91 CE LYS A 7 31.407 19.983 23.075 1.00 0.00 C ATOM 92 NZ LYS A 7 32.658 19.298 22.641 1.00 0.00 N ATOM 0 H LYS A 7 27.150 20.589 20.292 1.00 0.00 H new ATOM 0 HA LYS A 7 29.110 19.620 18.221 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.331 18.413 20.913 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.472 17.733 19.771 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.201 19.185 20.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.135 20.573 20.529 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.250 19.852 22.712 1.00 0.00 H new ATOM 0 HD3 LYS A 7 30.075 18.310 22.596 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.475 21.049 22.856 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.289 19.886 24.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.428 19.530 23.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.506 18.269 22.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.915 19.617 21.685 1.00 0.00 H new