USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 35 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.517 K(o=-0.52,f=-2.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 -0.440 -4.126 -2.314 1.00 34.01 N ATOM 44 CA GLY A 3 -1.455 -4.812 -3.092 1.00 55.21 C ATOM 45 C GLY A 3 -2.143 -3.895 -4.085 1.00 23.13 C ATOM 46 O GLY A 3 -3.323 -4.069 -4.389 1.00 30.45 O ATOM 0 HA2 GLY A 3 -0.997 -5.644 -3.627 1.00 55.21 H new ATOM 0 HA3 GLY A 3 -2.199 -5.237 -2.418 1.00 55.21 H new ATOM 50 N LYS A 4 -1.404 -2.914 -4.591 1.00 42.30 N ATOM 51 CA LYS A 4 -1.948 -1.965 -5.555 1.00 11.20 C ATOM 52 C LYS A 4 -2.055 -2.596 -6.939 1.00 73.42 C ATOM 53 O LYS A 4 -2.890 -2.198 -7.751 1.00 5.54 O ATOM 54 CB LYS A 4 -1.070 -0.713 -5.621 1.00 13.14 C ATOM 55 CG LYS A 4 -1.337 0.154 -6.839 1.00 71.10 C ATOM 56 CD LYS A 4 -0.321 -0.103 -7.939 1.00 72.24 C ATOM 57 CE LYS A 4 0.518 1.133 -8.224 1.00 15.44 C ATOM 58 NZ LYS A 4 0.873 1.243 -9.666 1.00 14.34 N ATOM 0 H LYS A 4 -0.426 -2.755 -4.349 1.00 42.30 H new ATOM 0 HA LYS A 4 -2.948 -1.684 -5.225 1.00 11.20 H new ATOM 0 HB2 LYS A 4 -1.230 -0.119 -4.721 1.00 13.14 H new ATOM 0 HB3 LYS A 4 -0.022 -1.014 -5.622 1.00 13.14 H new ATOM 0 HG2 LYS A 4 -2.340 -0.045 -7.215 1.00 71.10 H new ATOM 0 HG3 LYS A 4 -1.306 1.205 -6.552 1.00 71.10 H new ATOM 0 HD2 LYS A 4 0.331 -0.927 -7.648 1.00 72.24 H new ATOM 0 HD3 LYS A 4 -0.838 -0.411 -8.848 1.00 72.24 H new ATOM 0 HE2 LYS A 4 -0.031 2.023 -7.916 1.00 15.44 H new ATOM 0 HE3 LYS A 4 1.430 1.098 -7.627 1.00 15.44 H new ATOM 0 HZ1 LYS A 4 1.445 2.098 -9.819 1.00 14.34 H new ATOM 0 HZ2 LYS A 4 1.419 0.406 -9.954 1.00 14.34 H new ATOM 0 HZ3 LYS A 4 0.004 1.302 -10.234 1.00 14.34 H new ATOM 72 N ASN A 5 -1.206 -3.585 -7.201 1.00 52.21 N ATOM 73 CA ASN A 5 -1.207 -4.272 -8.487 1.00 63.24 C ATOM 74 C ASN A 5 -1.635 -5.728 -8.326 1.00 51.42 C ATOM 75 O ASN A 5 -1.263 -6.588 -9.124 1.00 74.15 O ATOM 76 CB ASN A 5 0.182 -4.205 -9.125 1.00 63.44 C ATOM 77 CG ASN A 5 1.266 -4.736 -8.208 1.00 23.55 C ATOM 78 OD1 ASN A 5 1.148 -5.831 -7.657 1.00 72.42 O ATOM 79 ND2 ASN A 5 2.331 -3.960 -8.038 1.00 74.52 N ATOM 0 H ASN A 5 -0.509 -3.928 -6.540 1.00 52.21 H new ATOM 0 HA ASN A 5 -1.924 -3.771 -9.138 1.00 63.24 H new ATOM 0 HB2 ASN A 5 0.181 -4.779 -10.052 1.00 63.44 H new ATOM 0 HB3 ASN A 5 0.408 -3.172 -9.390 1.00 63.44 H new ATOM 0 HD21 ASN A 5 3.092 -4.265 -7.431 1.00 74.52 H new ATOM 0 HD22 ASN A 5 2.387 -3.060 -8.514 1.00 74.52 H new ATOM 86 N LYS A 6 -2.420 -5.996 -7.288 1.00 61.12 N ATOM 87 CA LYS A 6 -2.902 -7.346 -7.022 1.00 23.24 C ATOM 88 C LYS A 6 -4.301 -7.547 -7.594 1.00 33.41 C ATOM 89 O LYS A 6 -5.069 -8.376 -7.104 1.00 50.24 O ATOM 90 CB LYS A 6 -2.911 -7.619 -5.516 1.00 1.53 C ATOM 91 CG LYS A 6 -2.137 -8.863 -5.118 1.00 70.50 C ATOM 92 CD LYS A 6 -0.886 -8.514 -4.330 1.00 65.22 C ATOM 93 CE LYS A 6 -0.461 -9.658 -3.422 1.00 34.11 C ATOM 94 NZ LYS A 6 0.856 -10.225 -3.822 1.00 5.52 N ATOM 0 H LYS A 6 -2.736 -5.296 -6.617 1.00 61.12 H new ATOM 0 HA LYS A 6 -2.226 -8.049 -7.509 1.00 23.24 H new ATOM 0 HB2 LYS A 6 -2.490 -6.758 -4.997 1.00 1.53 H new ATOM 0 HB3 LYS A 6 -3.943 -7.721 -5.180 1.00 1.53 H new ATOM 0 HG2 LYS A 6 -2.775 -9.514 -4.520 1.00 70.50 H new ATOM 0 HG3 LYS A 6 -1.861 -9.422 -6.012 1.00 70.50 H new ATOM 0 HD2 LYS A 6 -0.076 -8.275 -5.019 1.00 65.22 H new ATOM 0 HD3 LYS A 6 -1.069 -7.622 -3.731 1.00 65.22 H new ATOM 0 HE2 LYS A 6 -0.406 -9.303 -2.393 1.00 34.11 H new ATOM 0 HE3 LYS A 6 -1.217 -10.443 -3.449 1.00 34.11 H new ATOM 0 HZ1 LYS A 6 1.109 -11.002 -3.179 1.00 5.52 H new ATOM 0 HZ2 LYS A 6 0.797 -10.587 -4.795 1.00 5.52 H new ATOM 0 HZ3 LYS A 6 1.583 -9.483 -3.772 1.00 5.52 H new