USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 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+ 153:sc= 0 (180deg=-0.71) 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 94:sc= 0.913 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.772 F(o=0,f=0.77) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -6.849 -1.294 1.259 1.00 0.00 N ATOM 104 CA LYS A 7 -5.642 -2.169 1.209 1.00 0.00 C ATOM 105 C LYS A 7 -4.470 -1.606 0.340 1.00 0.00 C ATOM 106 O LYS A 7 -3.321 -1.697 0.778 1.00 0.00 O ATOM 107 CB LYS A 7 -5.994 -3.645 0.874 1.00 0.00 C ATOM 108 CG LYS A 7 -6.622 -3.936 -0.509 1.00 0.00 C ATOM 109 CD LYS A 7 -6.979 -5.414 -0.788 1.00 0.00 C ATOM 110 CE LYS A 7 -5.808 -6.362 -1.131 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.049 -6.823 0.046 1.00 0.00 N ATOM 0 HA LYS A 7 -5.248 -2.165 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.082 -4.235 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.681 -4.008 1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.528 -3.338 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.930 -3.597 -1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.491 -5.811 0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.691 -5.441 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.199 -7.230 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.128 -5.852 -1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.618 -7.747 -0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.303 -6.134 0.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.691 -6.914 0.859 1.00 0.00 H new ATOM 124 N MET A 8 -4.735 -1.021 -0.848 1.00 0.00 N ATOM 125 CA MET A 8 -3.685 -0.459 -1.740 1.00 0.00 C ATOM 126 C MET A 8 -3.001 0.868 -1.276 1.00 0.00 C ATOM 127 O MET A 8 -1.896 1.145 -1.752 1.00 0.00 O ATOM 128 CB MET A 8 -4.163 -0.370 -3.205 1.00 0.00 C ATOM 129 CG MET A 8 -4.631 -1.672 -3.889 1.00 0.00 C ATOM 130 SD MET A 8 -3.621 -3.095 -3.414 1.00 0.00 S ATOM 131 CE MET A 8 -4.411 -4.397 -4.380 1.00 0.00 C ATOM 0 H MET A 8 -5.680 -0.923 -1.220 1.00 0.00 H new ATOM 0 HA MET A 8 -2.883 -1.193 -1.667 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.985 0.344 -3.246 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.349 0.046 -3.798 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.672 -1.864 -3.628 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.592 -1.546 -4.971 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.903 -5.344 -4.198 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.457 -4.484 -4.086 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.351 -4.151 -5.440 1.00 0.00 H new ATOM 141 N PHE A 9 -3.607 1.674 -0.371 1.00 0.00 N ATOM 142 CA PHE A 9 -2.992 2.927 0.152 1.00 0.00 C ATOM 143 C PHE A 9 -1.745 2.613 1.031 1.00 0.00 C ATOM 144 O PHE A 9 -0.647 3.049 0.680 1.00 0.00 O ATOM 145 CB PHE A 9 -4.080 3.791 0.857 1.00 0.00 C ATOM 146 CG PHE A 9 -3.616 5.175 1.347 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.615 6.270 0.476 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.176 5.347 2.665 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.174 7.517 0.916 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.732 6.593 3.102 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.732 7.677 2.227 1.00 0.00 C ATOM 0 H PHE A 9 -4.530 1.479 0.017 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.608 3.530 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.912 3.930 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.464 3.233 1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.957 6.149 -0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.181 4.509 3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.175 8.359 0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.388 6.718 4.118 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.389 8.643 2.566 1.00 0.00 H new ATOM 161 N LYS A 10 -1.916 1.850 2.130 1.00 0.00 N ATOM 162 CA LYS A 10 -0.776 1.451 3.017 1.00 0.00 C ATOM 163 C LYS A 10 0.222 0.417 2.411 1.00 0.00 C ATOM 164 O LYS A 10 1.398 0.461 2.782 1.00 0.00 O ATOM 165 CB LYS A 10 -1.225 1.030 4.449 1.00 0.00 C ATOM 166 CG LYS A 10 -1.795 2.198 5.285 1.00 0.00 C ATOM 167 CD LYS A 10 -0.845 3.384 5.576 1.00 0.00 C ATOM 168 CE LYS A 10 -1.467 4.426 6.523 1.00 0.00 C ATOM 169 NZ LYS A 10 -0.551 5.558 6.751 1.00 0.00 N ATOM 0 H LYS A 10 -2.822 1.494 2.433 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.208 2.377 3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.980 0.248 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.374 0.598 4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.673 2.586 4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.137 1.796 6.239 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.078 3.005 6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.576 3.868 4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.402 4.792 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.711 3.955 7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.999 6.243 7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.332 5.210 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.339 6.021 5.844 1.00 0.00 H new ATOM 182 N THR A 11 -0.200 -0.490 1.498 1.00 0.00 N ATOM 183 CA THR A 11 0.701 -1.473 0.837 1.00 0.00 C ATOM 184 C THR A 11 1.755 -0.752 -0.067 1.00 0.00 C ATOM 185 O THR A 11 2.958 -0.938 0.134 1.00 0.00 O ATOM 186 CB THR A 11 -0.139 -2.572 0.117 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.969 -3.245 1.060 1.00 0.00 O ATOM 188 CG2 THR A 11 0.691 -3.659 -0.585 1.00 0.00 C ATOM 0 H THR A 11 -1.172 -0.563 1.197 1.00 0.00 H new ATOM 0 HA THR A 11 1.293 -1.998 1.587 1.00 0.00 H new ATOM 0 HB THR A 11 -0.704 -2.032 -0.642 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.855 -2.826 1.074 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.023 -4.379 -1.057 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.324 -3.200 -1.344 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.315 -4.170 0.148 1.00 0.00 H new ATOM 196 N ASN A 12 1.292 0.077 -1.021 1.00 0.00 N ATOM 197 CA ASN A 12 2.159 0.871 -1.926 1.00 0.00 C ATOM 198 C ASN A 12 2.985 2.000 -1.215 1.00 0.00 C ATOM 199 O ASN A 12 4.138 2.210 -1.594 1.00 0.00 O ATOM 200 CB ASN A 12 1.269 1.418 -3.084 1.00 0.00 C ATOM 201 CG ASN A 12 2.063 1.918 -4.309 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.542 1.131 -5.124 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.220 3.225 -4.461 1.00 0.00 N ATOM 0 H ASN A 12 0.296 0.219 -1.191 1.00 0.00 H new ATOM 0 HA ASN A 12 2.933 0.212 -2.321 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.585 0.632 -3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.658 2.236 -2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.742 3.587 -5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.819 3.869 -3.780 1.00 0.00 H new ATOM 210 N GLU A 13 2.420 2.715 -0.213 1.00 0.00 N ATOM 211 CA GLU A 13 3.121 3.775 0.558 1.00 0.00 C ATOM 212 C GLU A 13 4.349 3.252 1.360 1.00 0.00 C ATOM 213 O GLU A 13 5.462 3.744 1.160 1.00 0.00 O ATOM 214 CB GLU A 13 2.061 4.528 1.422 1.00 0.00 C ATOM 215 CG GLU A 13 2.533 5.747 2.251 1.00 0.00 C ATOM 216 CD GLU A 13 3.177 5.403 3.602 1.00 0.00 C ATOM 217 OE1 GLU A 13 4.382 5.512 3.825 1.00 0.00 O ATOM 218 OE2 GLU A 13 2.258 4.963 4.521 1.00 0.00 O ATOM 0 H GLU A 13 1.456 2.572 0.087 1.00 0.00 H new ATOM 0 HA GLU A 13 3.575 4.486 -0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.266 4.864 0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.618 3.808 2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.250 6.315 1.658 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.678 6.400 2.429 1.00 0.00 H new ATOM 226 N ASN A 14 4.130 2.260 2.241 1.00 0.00 N ATOM 227 CA ASN A 14 5.192 1.650 3.085 1.00 0.00 C ATOM 228 C ASN A 14 6.294 0.875 2.300 1.00 0.00 C ATOM 229 O ASN A 14 7.481 1.072 2.575 1.00 0.00 O ATOM 230 CB ASN A 14 4.570 0.791 4.223 1.00 0.00 C ATOM 231 CG ASN A 14 3.738 1.571 5.269 1.00 0.00 C ATOM 232 OD1 ASN A 14 4.380 2.134 6.282 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 2.517 1.679 5.169 1.00 0.00 N flip ATOM 0 H ASN A 14 3.208 1.851 2.394 1.00 0.00 H new ATOM 0 HA ASN A 14 5.726 2.489 3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.933 0.030 3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.374 0.268 4.741 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.029 1.243 4.387 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.993 2.204 5.868 1.00 0.00 H new