USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 91:sc= 0.79 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0787 X(o=0.079,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -7.005 0.859 1.789 1.00 0.00 N ATOM 104 CA LYS A 7 -5.870 0.035 2.284 1.00 0.00 C ATOM 105 C LYS A 7 -4.611 0.092 1.360 1.00 0.00 C ATOM 106 O LYS A 7 -3.511 0.316 1.870 1.00 0.00 O ATOM 107 CB LYS A 7 -6.385 -1.415 2.540 1.00 0.00 C ATOM 108 CG LYS A 7 -5.375 -2.483 3.034 1.00 0.00 C ATOM 109 CD LYS A 7 -4.653 -2.140 4.355 1.00 0.00 C ATOM 110 CE LYS A 7 -3.671 -3.242 4.795 1.00 0.00 C ATOM 111 NZ LYS A 7 -2.987 -2.884 6.050 1.00 0.00 N ATOM 0 HA LYS A 7 -5.514 0.455 3.225 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.190 -1.356 3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.825 -1.779 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.903 -3.428 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.625 -2.638 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.111 -1.202 4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.393 -1.983 5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.210 -4.180 4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.932 -3.407 4.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.333 -3.647 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.453 -2.002 5.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.691 -2.751 6.803 1.00 0.00 H new ATOM 124 N MET A 8 -4.769 -0.083 0.031 1.00 0.00 N ATOM 125 CA MET A 8 -3.649 -0.005 -0.944 1.00 0.00 C ATOM 126 C MET A 8 -2.984 1.397 -1.147 1.00 0.00 C ATOM 127 O MET A 8 -1.852 1.440 -1.639 1.00 0.00 O ATOM 128 CB MET A 8 -4.015 -0.667 -2.288 1.00 0.00 C ATOM 129 CG MET A 8 -4.402 -2.162 -2.267 1.00 0.00 C ATOM 130 SD MET A 8 -3.376 -3.109 -1.117 1.00 0.00 S ATOM 131 CE MET A 8 -4.114 -4.747 -1.279 1.00 0.00 C ATOM 0 H MET A 8 -5.672 -0.282 -0.400 1.00 0.00 H new ATOM 0 HA MET A 8 -2.860 -0.583 -0.462 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.846 -0.111 -2.721 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.167 -0.549 -2.963 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.450 -2.262 -1.985 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.301 -2.577 -3.270 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.590 -5.448 -0.629 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.165 -4.703 -0.992 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.034 -5.082 -2.313 1.00 0.00 H new ATOM 141 N PHE A 9 -3.641 2.523 -0.778 1.00 0.00 N ATOM 142 CA PHE A 9 -3.059 3.891 -0.889 1.00 0.00 C ATOM 143 C PHE A 9 -1.852 4.076 0.086 1.00 0.00 C ATOM 144 O PHE A 9 -0.747 4.375 -0.373 1.00 0.00 O ATOM 145 CB PHE A 9 -4.201 4.937 -0.716 1.00 0.00 C ATOM 146 CG PHE A 9 -3.781 6.409 -0.896 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.659 6.961 -2.177 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.502 7.204 0.222 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.261 8.286 -2.335 1.00 0.00 C ATOM 150 CE2 PHE A 9 -3.101 8.528 0.061 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.982 9.069 -1.217 1.00 0.00 C ATOM 0 H PHE A 9 -4.587 2.513 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.630 4.047 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.989 4.711 -1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.632 4.819 0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.874 6.357 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.598 6.789 1.214 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.169 8.707 -3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.882 9.135 0.927 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.673 10.096 -1.341 1.00 0.00 H new ATOM 161 N LYS A 10 -2.073 3.880 1.402 1.00 0.00 N ATOM 162 CA LYS A 10 -0.991 3.980 2.433 1.00 0.00 C ATOM 163 C LYS A 10 0.024 2.797 2.446 1.00 0.00 C ATOM 164 O LYS A 10 1.198 3.038 2.739 1.00 0.00 O ATOM 165 CB LYS A 10 -1.536 4.253 3.868 1.00 0.00 C ATOM 166 CG LYS A 10 -2.231 5.622 4.023 1.00 0.00 C ATOM 167 CD LYS A 10 -1.382 6.882 3.741 1.00 0.00 C ATOM 168 CE LYS A 10 -2.134 8.185 4.066 1.00 0.00 C ATOM 169 NZ LYS A 10 -1.314 9.372 3.765 1.00 0.00 N ATOM 0 H LYS A 10 -2.989 3.651 1.788 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.426 4.854 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.242 3.466 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.710 4.193 4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.094 5.640 3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.613 5.693 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.466 6.838 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.086 6.889 2.692 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.059 8.225 3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.413 8.192 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.851 10.232 3.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.443 9.345 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.069 9.377 2.754 1.00 0.00 H new ATOM 182 N THR A 11 -0.392 1.547 2.135 1.00 0.00 N ATOM 183 CA THR A 11 0.511 0.365 2.072 1.00 0.00 C ATOM 184 C THR A 11 1.622 0.525 0.981 1.00 0.00 C ATOM 185 O THR A 11 2.805 0.356 1.285 1.00 0.00 O ATOM 186 CB THR A 11 -0.336 -0.940 1.940 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.261 -1.041 3.021 1.00 0.00 O ATOM 188 CG2 THR A 11 0.485 -2.239 1.950 1.00 0.00 C ATOM 0 H THR A 11 -1.364 1.325 1.920 1.00 0.00 H new ATOM 0 HA THR A 11 1.066 0.289 3.007 1.00 0.00 H new ATOM 0 HB THR A 11 -0.825 -0.848 0.970 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.109 -0.622 2.766 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.185 -3.094 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.187 -2.232 1.116 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.036 -2.314 2.887 1.00 0.00 H new ATOM 196 N ASN A 12 1.228 0.867 -0.261 1.00 0.00 N ATOM 197 CA ASN A 12 2.157 1.105 -1.389 1.00 0.00 C ATOM 198 C ASN A 12 3.010 2.412 -1.247 1.00 0.00 C ATOM 199 O ASN A 12 4.198 2.376 -1.574 1.00 0.00 O ATOM 200 CB ASN A 12 1.351 1.060 -2.723 1.00 0.00 C ATOM 201 CG ASN A 12 2.218 0.842 -3.981 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.560 -0.287 -4.333 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.592 1.905 -4.679 1.00 0.00 N ATOM 0 H ASN A 12 0.247 0.988 -0.514 1.00 0.00 H new ATOM 0 HA ASN A 12 2.900 0.307 -1.385 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.613 0.260 -2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.800 1.994 -2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.167 1.791 -5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.305 2.837 -4.381 1.00 0.00 H new ATOM 210 N GLU A 13 2.438 3.544 -0.775 1.00 0.00 N ATOM 211 CA GLU A 13 3.184 4.815 -0.573 1.00 0.00 C ATOM 212 C GLU A 13 4.293 4.801 0.530 1.00 0.00 C ATOM 213 O GLU A 13 5.309 5.481 0.363 1.00 0.00 O ATOM 214 CB GLU A 13 2.153 5.965 -0.376 1.00 0.00 C ATOM 215 CG GLU A 13 2.698 7.413 -0.398 1.00 0.00 C ATOM 216 CD GLU A 13 3.368 7.826 -1.716 1.00 0.00 C ATOM 217 OE1 GLU A 13 2.749 8.013 -2.763 1.00 0.00 O ATOM 218 OE2 GLU A 13 4.727 7.959 -1.587 1.00 0.00 O ATOM 0 H GLU A 13 1.451 3.606 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 13 3.774 4.977 -1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.396 5.877 -1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.649 5.808 0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.876 8.099 -0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.419 7.528 0.412 1.00 0.00 H new ATOM 226 N ASN A 14 4.097 4.057 1.634 1.00 0.00 N ATOM 227 CA ASN A 14 5.077 3.936 2.739 1.00 0.00 C ATOM 228 C ASN A 14 6.072 2.753 2.544 1.00 0.00 C ATOM 229 O ASN A 14 7.276 2.987 2.398 1.00 0.00 O ATOM 230 CB ASN A 14 4.360 3.908 4.122 1.00 0.00 C ATOM 231 CG ASN A 14 3.724 5.244 4.563 1.00 0.00 C ATOM 232 OD1 ASN A 14 4.422 6.195 4.916 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.404 5.349 4.557 1.00 0.00 N ATOM 0 H ASN A 14 3.246 3.516 1.789 1.00 0.00 H new ATOM 0 HA ASN A 14 5.698 4.831 2.717 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.581 3.146 4.094 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.080 3.600 4.880 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.960 6.221 4.846 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.831 4.558 4.264 1.00 0.00 H new