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 86:sc= 0.796 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0743 X(o=0.074,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -6.896 -0.053 0.034 1.00 0.00 N ATOM 104 CA LYS A 7 -5.820 -1.067 -0.106 1.00 0.00 C ATOM 105 C LYS A 7 -4.533 -0.502 -0.782 1.00 0.00 C ATOM 106 O LYS A 7 -3.453 -0.670 -0.214 1.00 0.00 O ATOM 107 CB LYS A 7 -6.401 -2.323 -0.826 1.00 0.00 C ATOM 108 CG LYS A 7 -5.455 -3.521 -1.100 1.00 0.00 C ATOM 109 CD LYS A 7 -4.788 -4.129 0.156 1.00 0.00 C ATOM 110 CE LYS A 7 -3.822 -5.298 -0.123 1.00 0.00 C ATOM 111 NZ LYS A 7 -4.506 -6.532 -0.558 1.00 0.00 N ATOM 0 HA LYS A 7 -5.483 -1.364 0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.237 -2.690 -0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.810 -1.998 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.021 -4.303 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.673 -3.197 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.242 -3.342 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.569 -4.476 0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.110 -4.996 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.248 -5.508 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.801 -7.278 -0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.166 -6.843 0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.033 -6.346 -1.435 1.00 0.00 H new ATOM 124 N MET A 8 -4.639 0.169 -1.948 1.00 0.00 N ATOM 125 CA MET A 8 -3.470 0.780 -2.640 1.00 0.00 C ATOM 126 C MET A 8 -2.812 2.004 -1.926 1.00 0.00 C ATOM 127 O MET A 8 -1.623 2.239 -2.159 1.00 0.00 O ATOM 128 CB MET A 8 -3.738 1.034 -4.136 1.00 0.00 C ATOM 129 CG MET A 8 -4.111 -0.190 -5.001 1.00 0.00 C ATOM 130 SD MET A 8 -3.186 -1.682 -4.548 1.00 0.00 S ATOM 131 CE MET A 8 -1.562 -1.353 -5.266 1.00 0.00 C ATOM 0 H MET A 8 -5.524 0.305 -2.437 1.00 0.00 H new ATOM 0 HA MET A 8 -2.701 0.010 -2.570 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.544 1.763 -4.216 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.848 1.494 -4.566 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.179 -0.387 -4.902 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.925 0.042 -6.050 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.897 -2.192 -5.061 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.660 -1.223 -6.344 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.147 -0.445 -4.828 1.00 0.00 H new ATOM 141 N PHE A 9 -3.537 2.773 -1.080 1.00 0.00 N ATOM 142 CA PHE A 9 -2.961 3.917 -0.323 1.00 0.00 C ATOM 143 C PHE A 9 -2.026 3.390 0.813 1.00 0.00 C ATOM 144 O PHE A 9 -0.869 3.806 0.877 1.00 0.00 O ATOM 145 CB PHE A 9 -4.104 4.850 0.173 1.00 0.00 C ATOM 146 CG PHE A 9 -3.627 6.145 0.862 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.283 7.267 0.099 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.505 6.200 2.256 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.822 8.425 0.722 1.00 0.00 C ATOM 150 CE2 PHE A 9 -3.042 7.359 2.875 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.703 8.470 2.109 1.00 0.00 C ATOM 0 H PHE A 9 -4.530 2.622 -0.902 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.331 4.527 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.731 5.117 -0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.732 4.294 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.375 7.235 -0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.771 5.341 2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.557 9.288 0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.946 7.395 3.950 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.347 9.369 2.591 1.00 0.00 H new ATOM 161 N LYS A 10 -2.526 2.476 1.670 1.00 0.00 N ATOM 162 CA LYS A 10 -1.733 1.852 2.774 1.00 0.00 C ATOM 163 C LYS A 10 -0.585 0.904 2.309 1.00 0.00 C ATOM 164 O LYS A 10 0.475 0.914 2.940 1.00 0.00 O ATOM 165 CB LYS A 10 -2.658 1.094 3.792 1.00 0.00 C ATOM 166 CG LYS A 10 -3.715 1.964 4.516 1.00 0.00 C ATOM 167 CD LYS A 10 -4.704 1.131 5.356 1.00 0.00 C ATOM 168 CE LYS A 10 -5.765 1.999 6.056 1.00 0.00 C ATOM 169 NZ LYS A 10 -6.707 1.176 6.835 1.00 0.00 N ATOM 0 H LYS A 10 -3.489 2.143 1.625 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.251 2.699 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.175 0.295 3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.027 0.620 4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.208 2.679 5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.270 2.542 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.201 0.406 4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.151 0.565 6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.274 2.715 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.314 2.576 5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.409 1.792 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.193 0.510 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.185 0.645 7.561 1.00 0.00 H new ATOM 182 N THR A 11 -0.773 0.097 1.240 1.00 0.00 N ATOM 183 CA THR A 11 0.278 -0.804 0.692 1.00 0.00 C ATOM 184 C THR A 11 1.496 0.007 0.141 1.00 0.00 C ATOM 185 O THR A 11 2.633 -0.258 0.535 1.00 0.00 O ATOM 186 CB THR A 11 -0.348 -1.805 -0.328 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.387 -2.558 0.295 1.00 0.00 O ATOM 188 CG2 THR A 11 0.643 -2.829 -0.902 1.00 0.00 C ATOM 0 H THR A 11 -1.655 0.049 0.730 1.00 0.00 H new ATOM 0 HA THR A 11 0.692 -1.412 1.496 1.00 0.00 H new ATOM 0 HB THR A 11 -0.709 -1.177 -1.142 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.228 -2.057 0.247 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.124 -3.485 -1.601 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.446 -2.306 -1.422 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.063 -3.423 -0.091 1.00 0.00 H new ATOM 196 N ASN A 12 1.241 0.996 -0.735 1.00 0.00 N ATOM 197 CA ASN A 12 2.281 1.883 -1.305 1.00 0.00 C ATOM 198 C ASN A 12 2.962 2.828 -0.253 1.00 0.00 C ATOM 199 O ASN A 12 4.187 2.958 -0.286 1.00 0.00 O ATOM 200 CB ASN A 12 1.654 2.653 -2.508 1.00 0.00 C ATOM 201 CG ASN A 12 2.679 3.365 -3.415 1.00 0.00 C ATOM 202 OD1 ASN A 12 3.025 4.526 -3.198 1.00 0.00 O ATOM 203 ND2 ASN A 12 3.183 2.691 -4.438 1.00 0.00 N ATOM 0 H ASN A 12 0.302 1.207 -1.072 1.00 0.00 H new ATOM 0 HA ASN A 12 3.110 1.269 -1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.079 1.951 -3.112 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.952 3.393 -2.124 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.864 3.134 -5.054 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.890 1.729 -4.609 1.00 0.00 H new ATOM 210 N GLU A 13 2.203 3.465 0.672 1.00 0.00 N ATOM 211 CA GLU A 13 2.759 4.359 1.723 1.00 0.00 C ATOM 212 C GLU A 13 3.696 3.684 2.776 1.00 0.00 C ATOM 213 O GLU A 13 4.677 4.306 3.189 1.00 0.00 O ATOM 214 CB GLU A 13 1.576 5.132 2.371 1.00 0.00 C ATOM 215 CG GLU A 13 1.963 6.306 3.297 1.00 0.00 C ATOM 216 CD GLU A 13 0.749 7.104 3.779 1.00 0.00 C ATOM 217 OE1 GLU A 13 0.425 8.193 3.307 1.00 0.00 O ATOM 218 OE2 GLU A 13 0.075 6.468 4.791 1.00 0.00 O ATOM 0 H GLU A 13 1.188 3.375 0.712 1.00 0.00 H new ATOM 0 HA GLU A 13 3.446 5.047 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.940 5.518 1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.976 4.425 2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.504 5.919 4.160 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.643 6.972 2.767 1.00 0.00 H new ATOM 226 N ASN A 14 3.387 2.446 3.206 1.00 0.00 N ATOM 227 CA ASN A 14 4.182 1.687 4.200 1.00 0.00 C ATOM 228 C ASN A 14 5.273 0.778 3.559 1.00 0.00 C ATOM 229 O ASN A 14 6.464 0.997 3.796 1.00 0.00 O ATOM 230 CB ASN A 14 3.250 0.908 5.178 1.00 0.00 C ATOM 231 CG ASN A 14 2.437 1.783 6.157 1.00 0.00 C ATOM 232 OD1 ASN A 14 2.965 2.280 7.152 1.00 0.00 O ATOM 233 ND2 ASN A 14 1.154 1.990 5.904 1.00 0.00 N ATOM 0 H ASN A 14 2.570 1.936 2.871 1.00 0.00 H new ATOM 0 HA ASN A 14 4.739 2.420 4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.555 0.308 4.590 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.859 0.214 5.757 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.596 2.565 6.535 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.724 1.575 5.078 1.00 0.00 H new