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 90:sc= 0.676 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -6.818 0.772 2.204 1.00 0.00 N ATOM 104 CA LYS A 7 -5.692 0.083 2.896 1.00 0.00 C ATOM 105 C LYS A 7 -4.468 -0.204 1.967 1.00 0.00 C ATOM 106 O LYS A 7 -3.334 0.045 2.385 1.00 0.00 O ATOM 107 CB LYS A 7 -6.171 -1.224 3.599 1.00 0.00 C ATOM 108 CG LYS A 7 -7.328 -1.148 4.629 1.00 0.00 C ATOM 109 CD LYS A 7 -7.082 -0.195 5.817 1.00 0.00 C ATOM 110 CE LYS A 7 -8.228 -0.222 6.845 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.969 0.698 7.967 1.00 0.00 N ATOM 0 HA LYS A 7 -5.343 0.782 3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.471 -1.925 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.309 -1.659 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.234 -0.833 4.112 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.514 -2.149 5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.150 -0.469 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.958 0.821 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.163 0.052 6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.353 -1.236 7.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.760 0.655 8.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.089 0.420 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.874 1.669 7.605 1.00 0.00 H new ATOM 124 N MET A 8 -4.686 -0.699 0.729 1.00 0.00 N ATOM 125 CA MET A 8 -3.601 -0.965 -0.254 1.00 0.00 C ATOM 126 C MET A 8 -2.861 0.289 -0.830 1.00 0.00 C ATOM 127 O MET A 8 -1.744 0.124 -1.328 1.00 0.00 O ATOM 128 CB MET A 8 -4.066 -1.915 -1.377 1.00 0.00 C ATOM 129 CG MET A 8 -4.539 -3.327 -0.975 1.00 0.00 C ATOM 130 SD MET A 8 -3.530 -4.028 0.352 1.00 0.00 S ATOM 131 CE MET A 8 -4.158 -5.718 0.401 1.00 0.00 C ATOM 0 H MET A 8 -5.616 -0.927 0.379 1.00 0.00 H new ATOM 0 HA MET A 8 -2.837 -1.463 0.342 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.882 -1.428 -1.911 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.244 -2.026 -2.084 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.580 -3.283 -0.654 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.501 -3.983 -1.845 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.632 -6.279 1.173 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.224 -5.703 0.626 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.997 -6.194 -0.566 1.00 0.00 H new ATOM 141 N PHE A 9 -3.436 1.515 -0.771 1.00 0.00 N ATOM 142 CA PHE A 9 -2.773 2.760 -1.251 1.00 0.00 C ATOM 143 C PHE A 9 -1.540 3.129 -0.364 1.00 0.00 C ATOM 144 O PHE A 9 -0.429 3.240 -0.889 1.00 0.00 O ATOM 145 CB PHE A 9 -3.845 3.883 -1.372 1.00 0.00 C ATOM 146 CG PHE A 9 -3.350 5.199 -2.003 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.267 5.331 -3.394 1.00 0.00 C ATOM 148 CD2 PHE A 9 -2.969 6.272 -1.188 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.809 6.518 -3.960 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.510 7.457 -1.758 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.431 7.580 -3.143 1.00 0.00 C ATOM 0 H PHE A 9 -4.369 1.672 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.351 2.611 -2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.678 3.505 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.234 4.100 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.559 4.509 -4.031 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.031 6.180 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.747 6.615 -5.034 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.215 8.281 -1.125 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.076 8.500 -3.584 1.00 0.00 H new ATOM 161 N LYS A 10 -1.747 3.291 0.958 1.00 0.00 N ATOM 162 CA LYS A 10 -0.652 3.597 1.932 1.00 0.00 C ATOM 163 C LYS A 10 0.340 2.421 2.192 1.00 0.00 C ATOM 164 O LYS A 10 1.524 2.694 2.412 1.00 0.00 O ATOM 165 CB LYS A 10 -1.212 4.117 3.304 1.00 0.00 C ATOM 166 CG LYS A 10 -2.008 5.444 3.244 1.00 0.00 C ATOM 167 CD LYS A 10 -2.668 5.803 4.593 1.00 0.00 C ATOM 168 CE LYS A 10 -3.503 7.100 4.586 1.00 0.00 C ATOM 169 NZ LYS A 10 -2.683 8.323 4.481 1.00 0.00 N ATOM 0 H LYS A 10 -2.668 3.216 1.390 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.083 4.386 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.856 3.347 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.376 4.247 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.339 6.251 2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.778 5.367 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.311 4.977 4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.888 5.895 5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.204 7.068 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.097 7.146 5.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.303 9.158 4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.032 8.375 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.136 8.299 3.597 1.00 0.00 H new ATOM 182 N THR A 11 -0.108 1.143 2.173 1.00 0.00 N ATOM 183 CA THR A 11 0.768 -0.046 2.360 1.00 0.00 C ATOM 184 C THR A 11 1.820 -0.170 1.209 1.00 0.00 C ATOM 185 O THR A 11 3.022 -0.209 1.480 1.00 0.00 O ATOM 186 CB THR A 11 -0.105 -1.322 2.577 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.998 -1.133 3.672 1.00 0.00 O ATOM 188 CG2 THR A 11 0.703 -2.593 2.884 1.00 0.00 C ATOM 0 H THR A 11 -1.089 0.904 2.027 1.00 0.00 H new ATOM 0 HA THR A 11 1.363 0.077 3.265 1.00 0.00 H new ATOM 0 HB THR A 11 -0.628 -1.462 1.631 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.838 -0.748 3.346 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.022 -3.433 3.021 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.378 -2.805 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.283 -2.444 3.795 1.00 0.00 H new ATOM 196 N ASN A 12 1.352 -0.198 -0.054 1.00 0.00 N ATOM 197 CA ASN A 12 2.210 -0.261 -1.262 1.00 0.00 C ATOM 198 C ASN A 12 3.157 0.975 -1.445 1.00 0.00 C ATOM 199 O ASN A 12 4.312 0.775 -1.831 1.00 0.00 O ATOM 200 CB ASN A 12 1.278 -0.500 -2.491 1.00 0.00 C ATOM 201 CG ASN A 12 2.006 -0.879 -3.797 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.339 -0.020 -4.614 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.269 -2.158 -4.019 1.00 0.00 N ATOM 0 H ASN A 12 0.356 -0.177 -0.271 1.00 0.00 H new ATOM 0 HA ASN A 12 2.909 -1.090 -1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.571 -1.292 -2.244 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.695 0.404 -2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.751 -2.439 -4.873 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.989 -2.862 -3.336 1.00 0.00 H new ATOM 210 N GLU A 13 2.694 2.220 -1.170 1.00 0.00 N ATOM 211 CA GLU A 13 3.524 3.447 -1.267 1.00 0.00 C ATOM 212 C GLU A 13 4.702 3.488 -0.245 1.00 0.00 C ATOM 213 O GLU A 13 5.851 3.660 -0.657 1.00 0.00 O ATOM 214 CB GLU A 13 2.593 4.694 -1.206 1.00 0.00 C ATOM 215 CG GLU A 13 3.254 6.073 -1.443 1.00 0.00 C ATOM 216 CD GLU A 13 3.878 6.254 -2.831 1.00 0.00 C ATOM 217 OE1 GLU A 13 5.074 6.081 -3.063 1.00 0.00 O ATOM 218 OE2 GLU A 13 2.952 6.625 -3.773 1.00 0.00 O ATOM 0 H GLU A 13 1.735 2.402 -0.875 1.00 0.00 H new ATOM 0 HA GLU A 13 4.034 3.446 -2.231 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.803 4.564 -1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.113 4.711 -0.228 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.505 6.850 -1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.027 6.225 -0.690 1.00 0.00 H new ATOM 226 N ASN A 14 4.409 3.307 1.058 1.00 0.00 N ATOM 227 CA ASN A 14 5.421 3.274 2.149 1.00 0.00 C ATOM 228 C ASN A 14 6.509 2.161 2.007 1.00 0.00 C ATOM 229 O ASN A 14 7.702 2.462 2.108 1.00 0.00 O ATOM 230 CB ASN A 14 4.673 3.235 3.513 1.00 0.00 C ATOM 231 CG ASN A 14 5.552 3.514 4.750 1.00 0.00 C ATOM 232 OD1 ASN A 14 5.933 4.653 5.019 1.00 0.00 O ATOM 233 ND2 ASN A 14 5.888 2.490 5.521 1.00 0.00 N ATOM 0 H ASN A 14 3.454 3.178 1.393 1.00 0.00 H new ATOM 0 HA ASN A 14 6.014 4.186 2.082 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.866 3.967 3.488 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.211 2.254 3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.468 2.642 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.567 1.550 5.289 1.00 0.00 H new