USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 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 11 HIS : no HD1:sc= -0.48 X(o=-0.48,f=-0.29) USER MOD Single : A 17 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.28) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.17) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.00478 F(o=-1.1,f=0.0048) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.901 12.274 -2.459 1.00 0.00 N ATOM 120 CA GLY A 8 54.401 12.410 -1.133 1.00 0.00 C ATOM 121 C GLY A 8 52.937 12.043 -1.030 1.00 0.00 C ATOM 122 O GLY A 8 52.056 12.883 -1.201 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.980 11.776 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.540 13.438 -0.799 1.00 0.00 H new ATOM 126 N ALA A 9 52.692 10.762 -0.752 1.00 0.00 N ATOM 127 CA ALA A 9 51.341 10.230 -0.618 1.00 0.00 C ATOM 128 C ALA A 9 50.405 10.855 -1.641 1.00 0.00 C ATOM 129 O ALA A 9 49.292 11.250 -1.301 1.00 0.00 O ATOM 130 CB ALA A 9 50.821 10.488 0.787 1.00 0.00 C ATOM 0 H ALA A 9 53.426 10.067 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 9 51.376 9.156 -0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.811 10.088 0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.473 10.000 1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.805 11.561 0.978 1.00 0.00 H new ATOM 136 N ILE A 10 50.881 10.948 -2.889 1.00 0.00 N ATOM 137 CA ILE A 10 50.105 11.541 -3.986 1.00 0.00 C ATOM 138 C ILE A 10 49.288 12.736 -3.480 1.00 0.00 C ATOM 139 O ILE A 10 49.792 13.858 -3.420 1.00 0.00 O ATOM 140 CB ILE A 10 49.161 10.490 -4.663 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.712 9.446 -3.622 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.895 9.768 -5.806 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.753 8.424 -4.264 1.00 0.00 C ATOM 0 H ILE A 10 51.806 10.618 -3.165 1.00 0.00 H new ATOM 0 HA ILE A 10 50.814 11.886 -4.739 1.00 0.00 H new ATOM 0 HB ILE A 10 48.293 11.014 -5.064 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.582 8.931 -3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.217 9.944 -2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.226 9.041 -6.266 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.209 10.496 -6.554 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.771 9.255 -5.409 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.445 7.694 -3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.874 8.942 -4.649 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.260 7.913 -5.082 1.00 0.00 H new ATOM 155 N HIS A 11 48.039 12.490 -3.112 1.00 0.00 N ATOM 156 CA HIS A 11 47.188 13.556 -2.610 1.00 0.00 C ATOM 157 C HIS A 11 47.865 14.288 -1.455 1.00 0.00 C ATOM 158 O HIS A 11 47.371 15.317 -0.995 1.00 0.00 O ATOM 159 CB HIS A 11 45.847 12.985 -2.150 1.00 0.00 C ATOM 160 CG HIS A 11 46.082 11.804 -1.250 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.763 10.511 -1.631 1.00 0.00 N ATOM 162 CD2 HIS A 11 46.603 11.705 0.017 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.090 9.695 -0.612 1.00 0.00 C ATOM 164 NE2 HIS A 11 46.607 10.371 0.416 1.00 0.00 N ATOM 0 H HIS A 11 47.597 11.572 -3.151 1.00 0.00 H new ATOM 0 HA HIS A 11 47.016 14.267 -3.418 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.277 13.749 -1.622 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.253 12.684 -3.013 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.955 12.534 0.612 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.951 8.624 -0.625 1.00 0.00 H new ATOM 0 HE2 HIS A 11 46.935 9.992 1.304 1.00 0.00 H new ATOM 172 N GLY A 12 49.004 13.770 -0.992 1.00 0.00 N ATOM 173 CA GLY A 12 49.713 14.419 0.094 1.00 0.00 C ATOM 174 C GLY A 12 50.187 15.793 -0.328 1.00 0.00 C ATOM 175 O GLY A 12 50.761 16.542 0.462 1.00 0.00 O ATOM 0 H GLY A 12 49.442 12.920 -1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.060 14.504 0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.566 13.810 0.395 1.00 0.00 H new ATOM 179 N GLY A 13 49.935 16.116 -1.593 1.00 0.00 N ATOM 180 CA GLY A 13 50.322 17.397 -2.148 1.00 0.00 C ATOM 181 C GLY A 13 49.613 17.662 -3.461 1.00 0.00 C ATOM 182 O GLY A 13 49.328 18.809 -3.805 1.00 0.00 O ATOM 0 H GLY A 13 49.461 15.499 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.087 18.190 -1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.401 17.418 -2.303 1.00 0.00 H new ATOM 186 N ARG A 14 49.324 16.589 -4.195 1.00 0.00 N ATOM 187 CA ARG A 14 48.637 16.712 -5.478 1.00 0.00 C ATOM 188 C ARG A 14 47.241 17.294 -5.276 1.00 0.00 C ATOM 189 O ARG A 14 46.790 18.129 -6.061 1.00 0.00 O ATOM 190 CB ARG A 14 48.548 15.335 -6.152 1.00 0.00 C ATOM 191 CG ARG A 14 47.899 15.447 -7.545 1.00 0.00 C ATOM 192 CD ARG A 14 48.764 16.307 -8.484 1.00 0.00 C ATOM 193 NE ARG A 14 48.501 15.904 -9.896 1.00 0.00 N ATOM 194 CZ ARG A 14 49.020 14.805 -10.371 1.00 0.00 C ATOM 195 NH1 ARG A 14 48.355 13.685 -10.304 1.00 0.00 N ATOM 196 NH2 ARG A 14 50.207 14.827 -10.915 1.00 0.00 N ATOM 0 H ARG A 14 49.553 15.632 -3.926 1.00 0.00 H new ATOM 0 HA ARG A 14 49.202 17.386 -6.121 1.00 0.00 H new ATOM 0 HB2 ARG A 14 49.546 14.905 -6.244 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.966 14.657 -5.528 1.00 0.00 H new ATOM 0 HG2 ARG A 14 47.770 14.452 -7.972 1.00 0.00 H new ATOM 0 HG3 ARG A 14 46.906 15.887 -7.454 1.00 0.00 H new ATOM 0 HD2 ARG A 14 48.533 17.363 -8.345 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.820 16.177 -8.246 1.00 0.00 H new ATOM 0 HE ARG A 14 47.914 16.489 -10.491 1.00 0.00 H new ATOM 0 HH11 ARG A 14 47.428 13.667 -9.880 1.00 0.00 H new ATOM 0 HH12 ARG A 14 48.762 12.827 -10.676 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.727 15.703 -10.968 1.00 0.00 H new ATOM 0 HH22 ARG A 14 50.614 13.969 -11.287 1.00 0.00 H new ATOM 210 N PHE A 15 46.559 16.850 -4.219 1.00 0.00 N ATOM 211 CA PHE A 15 45.210 17.333 -3.915 1.00 0.00 C ATOM 212 C PHE A 15 45.082 18.835 -4.168 1.00 0.00 C ATOM 213 O PHE A 15 44.145 19.283 -4.830 1.00 0.00 O ATOM 214 CB PHE A 15 44.875 17.043 -2.453 1.00 0.00 C ATOM 215 CG PHE A 15 43.422 17.357 -2.194 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.444 16.347 -2.330 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.041 18.662 -1.812 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.086 16.642 -2.086 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.682 18.957 -1.568 1.00 0.00 C ATOM 220 CZ PHE A 15 40.704 17.948 -1.705 1.00 0.00 C ATOM 0 H PHE A 15 46.917 16.158 -3.560 1.00 0.00 H new ATOM 0 HA PHE A 15 44.514 16.812 -4.572 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.078 15.997 -2.224 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.509 17.641 -1.799 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.736 15.349 -2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.789 19.434 -1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.338 15.870 -2.190 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.390 19.955 -1.276 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.665 18.174 -1.519 1.00 0.00 H new ATOM 230 N ILE A 16 46.023 19.606 -3.634 1.00 0.00 N ATOM 231 CA ILE A 16 45.994 21.053 -3.809 1.00 0.00 C ATOM 232 C ILE A 16 46.230 21.410 -5.277 1.00 0.00 C ATOM 233 O ILE A 16 45.290 21.752 -5.996 1.00 0.00 O ATOM 234 CB ILE A 16 47.063 21.763 -2.938 1.00 0.00 C ATOM 235 CG1 ILE A 16 47.061 21.205 -1.491 1.00 0.00 C ATOM 236 CG2 ILE A 16 46.799 23.275 -2.926 1.00 0.00 C ATOM 237 CD1 ILE A 16 45.888 21.763 -0.668 1.00 0.00 C ATOM 0 H ILE A 16 46.807 19.258 -3.082 1.00 0.00 H new ATOM 0 HA ILE A 16 45.009 21.397 -3.492 1.00 0.00 H new ATOM 0 HB ILE A 16 48.045 21.572 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 16 47.000 20.117 -1.521 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.002 21.458 -1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 16 47.552 23.771 -2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 16 46.848 23.661 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 16 45.809 23.468 -2.512 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.921 21.349 0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 16 45.964 22.849 -0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 16 44.947 21.487 -1.143 1.00 0.00 H new ATOM 249 N HIS A 17 47.482 21.329 -5.722 1.00 0.00 N ATOM 250 CA HIS A 17 47.809 21.646 -7.104 1.00 0.00 C ATOM 251 C HIS A 17 49.233 21.208 -7.405 1.00 0.00 C ATOM 252 O HIS A 17 50.106 22.038 -7.651 1.00 0.00 O ATOM 253 CB HIS A 17 47.668 23.151 -7.340 1.00 0.00 C ATOM 254 CG HIS A 17 47.875 23.456 -8.798 1.00 0.00 C ATOM 255 ND1 HIS A 17 47.283 22.707 -9.802 1.00 0.00 N ATOM 256 CD2 HIS A 17 48.605 24.429 -9.437 1.00 0.00 C ATOM 257 CE1 HIS A 17 47.662 23.236 -10.980 1.00 0.00 C ATOM 258 NE2 HIS A 17 48.468 24.288 -10.814 1.00 0.00 N ATOM 0 H HIS A 17 48.278 21.049 -5.149 1.00 0.00 H new ATOM 0 HA HIS A 17 47.123 21.117 -7.765 1.00 0.00 H new ATOM 0 HB2 HIS A 17 46.680 23.488 -7.025 1.00 0.00 H new ATOM 0 HB3 HIS A 17 48.397 23.693 -6.738 1.00 0.00 H new ATOM 0 HD2 HIS A 17 49.195 25.188 -8.945 1.00 0.00 H new ATOM 0 HE1 HIS A 17 47.352 22.856 -11.942 1.00 0.00 H new ATOM 0 HE2 HIS A 17 48.892 24.864 -11.541 1.00 0.00 H new ATOM 266 N GLY A 18 49.467 19.900 -7.359 1.00 0.00 N ATOM 267 CA GLY A 18 50.794 19.374 -7.606 1.00 0.00 C ATOM 268 C GLY A 18 51.732 19.750 -6.504 1.00 0.00 C ATOM 269 O GLY A 18 52.744 20.384 -6.718 1.00 0.00 O ATOM 0 H GLY A 18 48.759 19.195 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 18 50.748 18.289 -7.695 1.00 0.00 H new ATOM 0 HA3 GLY A 18 51.170 19.756 -8.555 1.00 0.00 H new ATOM 273 N MET A 19 51.393 19.356 -5.311 1.00 0.00 N ATOM 274 CA MET A 19 52.227 19.645 -4.166 1.00 0.00 C ATOM 275 C MET A 19 52.772 21.033 -4.152 1.00 0.00 C ATOM 276 O MET A 19 53.741 21.305 -3.444 1.00 0.00 O ATOM 277 CB MET A 19 53.362 18.608 -4.088 1.00 0.00 C ATOM 278 CG MET A 19 54.105 18.681 -2.735 1.00 0.00 C ATOM 279 SD MET A 19 54.791 17.052 -2.334 1.00 0.00 S ATOM 280 CE MET A 19 55.041 17.339 -0.564 1.00 0.00 C ATOM 0 H MET A 19 50.544 18.832 -5.099 1.00 0.00 H new ATOM 0 HA MET A 19 51.592 19.576 -3.283 1.00 0.00 H new ATOM 0 HB2 MET A 19 52.952 17.607 -4.225 1.00 0.00 H new ATOM 0 HB3 MET A 19 54.068 18.778 -4.901 1.00 0.00 H new ATOM 0 HG2 MET A 19 54.903 19.421 -2.786 1.00 0.00 H new ATOM 0 HG3 MET A 19 53.421 19.003 -1.949 1.00 0.00 H new ATOM 0 HE1 MET A 19 55.465 16.445 -0.107 1.00 0.00 H new ATOM 0 HE2 MET A 19 55.724 18.177 -0.424 1.00 0.00 H new ATOM 0 HE3 MET A 19 54.085 17.568 -0.094 1.00 0.00 H new ATOM 290 N ILE A 20 52.219 21.905 -4.983 1.00 0.00 N ATOM 291 CA ILE A 20 52.771 23.238 -5.099 1.00 0.00 C ATOM 292 C ILE A 20 54.221 23.055 -5.557 1.00 0.00 C ATOM 293 O ILE A 20 54.916 24.014 -5.893 1.00 0.00 O ATOM 294 CB ILE A 20 52.739 24.016 -3.757 1.00 0.00 C ATOM 295 CG1 ILE A 20 51.342 23.890 -3.108 1.00 0.00 C ATOM 296 CG2 ILE A 20 53.101 25.494 -3.999 1.00 0.00 C ATOM 297 CD1 ILE A 20 50.224 24.157 -4.128 1.00 0.00 C ATOM 0 H ILE A 20 51.408 21.716 -5.572 1.00 0.00 H new ATOM 0 HA ILE A 20 52.179 23.824 -5.802 1.00 0.00 H new ATOM 0 HB ILE A 20 53.474 23.589 -3.074 1.00 0.00 H new ATOM 0 HG12 ILE A 20 51.223 22.891 -2.688 1.00 0.00 H new ATOM 0 HG13 ILE A 20 51.258 24.595 -2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 20 53.077 26.034 -3.053 1.00 0.00 H new ATOM 0 HG22 ILE A 20 54.101 25.558 -4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 20 52.382 25.937 -4.688 1.00 0.00 H new ATOM 0 HD11 ILE A 20 49.255 24.060 -3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 20 50.330 25.165 -4.528 1.00 0.00 H new ATOM 0 HD13 ILE A 20 50.294 23.435 -4.941 1.00 0.00 H new ATOM 309 N GLN A 21 54.656 21.771 -5.552 1.00 0.00 N ATOM 310 CA GLN A 21 56.015 21.397 -5.953 1.00 0.00 C ATOM 311 C GLN A 21 55.976 20.561 -7.228 1.00 0.00 C ATOM 312 O GLN A 21 56.832 20.715 -8.099 1.00 0.00 O ATOM 313 CB GLN A 21 56.695 20.602 -4.832 1.00 0.00 C ATOM 314 CG GLN A 21 58.201 20.501 -5.105 1.00 0.00 C ATOM 315 CD GLN A 21 58.863 21.860 -4.861 1.00 0.00 C ATOM 316 OE1 GLN A 21 59.419 22.450 -5.765 1.00 0.00 O ATOM 317 NE2 GLN A 21 58.826 22.385 -3.666 1.00 0.00 N ATOM 0 H GLN A 21 54.075 20.981 -5.272 1.00 0.00 H new ATOM 0 HA GLN A 21 56.586 22.306 -6.142 1.00 0.00 H new ATOM 0 HB2 GLN A 21 56.522 21.089 -3.872 1.00 0.00 H new ATOM 0 HB3 GLN A 21 56.261 19.605 -4.766 1.00 0.00 H new ATOM 0 HG2 GLN A 21 58.648 19.747 -4.457 1.00 0.00 H new ATOM 0 HG3 GLN A 21 58.373 20.181 -6.133 1.00 0.00 H new ATOM 0 HE21 GLN A 21 58.359 21.890 -2.906 1.00 0.00 H new ATOM 0 HE22 GLN A 21 59.264 23.290 -3.493 1.00 0.00 H new ATOM 326 N ASN A 22 54.956 19.700 -7.367 1.00 0.00 N ATOM 327 CA ASN A 22 54.819 18.904 -8.568 1.00 0.00 C ATOM 328 C ASN A 22 54.091 19.760 -9.578 1.00 0.00 C ATOM 329 O ASN A 22 54.273 19.621 -10.787 1.00 0.00 O ATOM 330 CB ASN A 22 54.024 17.628 -8.275 1.00 0.00 C ATOM 331 CG ASN A 22 53.751 16.876 -9.581 1.00 0.00 C ATOM 332 OD1 ASN A 22 52.530 16.516 -9.868 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 54.657 16.615 -10.346 1.00 0.00 N flip ATOM 0 H ASN A 22 54.230 19.548 -6.666 1.00 0.00 H new ATOM 0 HA ASN A 22 55.794 18.599 -8.947 1.00 0.00 H new ATOM 0 HB2 ASN A 22 54.581 16.991 -7.588 1.00 0.00 H new ATOM 0 HB3 ASN A 22 53.083 17.879 -7.786 1.00 0.00 H new ATOM 0 HD21 ASN A 22 55.611 16.897 -10.121 1.00 0.00 H new ATOM 0 HD22 ASN A 22 54.464 16.114 -11.213 1.00 0.00 H new