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= -0.206 X(o=-0.21,f=-0.23) USER MOD Single : A 17 HIS : no HD1:sc= -0.394 X(o=-0.39,f=-0.4) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.06 X(o=-0.06,f=-0.53) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.0359! F(o=-1,f=0.036!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.770 11.778 -0.815 1.00 0.00 N ATOM 120 CA GLY A 8 54.073 11.478 0.387 1.00 0.00 C ATOM 121 C GLY A 8 52.599 11.245 0.148 1.00 0.00 C ATOM 122 O GLY A 8 51.796 12.174 0.175 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.510 10.591 0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.200 12.299 1.093 1.00 0.00 H new ATOM 126 N ALA A 9 52.259 9.986 -0.108 1.00 0.00 N ATOM 127 CA ALA A 9 50.887 9.595 -0.375 1.00 0.00 C ATOM 128 C ALA A 9 50.313 10.482 -1.462 1.00 0.00 C ATOM 129 O ALA A 9 49.152 10.878 -1.390 1.00 0.00 O ATOM 130 CB ALA A 9 50.055 9.704 0.894 1.00 0.00 C ATOM 0 H ALA A 9 52.926 9.215 -0.135 1.00 0.00 H new ATOM 0 HA ALA A 9 50.865 8.559 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.028 9.408 0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.471 9.048 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.070 10.734 1.251 1.00 0.00 H new ATOM 136 N ILE A 10 51.157 10.800 -2.455 1.00 0.00 N ATOM 137 CA ILE A 10 50.767 11.667 -3.573 1.00 0.00 C ATOM 138 C ILE A 10 49.836 12.776 -3.083 1.00 0.00 C ATOM 139 O ILE A 10 50.290 13.801 -2.578 1.00 0.00 O ATOM 140 CB ILE A 10 50.076 10.862 -4.723 1.00 0.00 C ATOM 141 CG1 ILE A 10 49.310 9.665 -4.131 1.00 0.00 C ATOM 142 CG2 ILE A 10 51.129 10.338 -5.717 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.592 8.881 -5.247 1.00 0.00 C ATOM 0 H ILE A 10 52.120 10.466 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 10 51.679 12.108 -3.976 1.00 0.00 H new ATOM 0 HB ILE A 10 49.386 11.525 -5.244 1.00 0.00 H new ATOM 0 HG12 ILE A 10 50.001 9.008 -3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.583 10.017 -3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 10 50.633 9.780 -6.511 1.00 0.00 H new ATOM 0 HG22 ILE A 10 51.672 11.179 -6.148 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.828 9.684 -5.196 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.055 8.038 -4.812 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.886 9.537 -5.756 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.326 8.513 -5.963 1.00 0.00 H new ATOM 155 N HIS A 11 48.537 12.561 -3.224 1.00 0.00 N ATOM 156 CA HIS A 11 47.569 13.546 -2.782 1.00 0.00 C ATOM 157 C HIS A 11 47.837 13.971 -1.341 1.00 0.00 C ATOM 158 O HIS A 11 47.209 14.908 -0.847 1.00 0.00 O ATOM 159 CB HIS A 11 46.154 12.981 -2.891 1.00 0.00 C ATOM 160 CG HIS A 11 45.927 12.459 -4.283 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.157 13.234 -5.408 1.00 0.00 N ATOM 162 CD2 HIS A 11 45.490 11.242 -4.747 1.00 0.00 C ATOM 163 CE1 HIS A 11 45.860 12.483 -6.485 1.00 0.00 C ATOM 164 NE2 HIS A 11 45.449 11.260 -6.139 1.00 0.00 N ATOM 0 H HIS A 11 48.134 11.720 -3.638 1.00 0.00 H new ATOM 0 HA HIS A 11 47.663 14.420 -3.426 1.00 0.00 H new ATOM 0 HB2 HIS A 11 46.014 12.181 -2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.423 13.755 -2.658 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.220 10.400 -4.127 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.944 12.828 -7.505 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.166 10.502 -6.761 1.00 0.00 H new ATOM 172 N GLY A 12 48.776 13.304 -0.660 1.00 0.00 N ATOM 173 CA GLY A 12 49.077 13.683 0.706 1.00 0.00 C ATOM 174 C GLY A 12 49.613 15.097 0.758 1.00 0.00 C ATOM 175 O GLY A 12 49.877 15.640 1.831 1.00 0.00 O ATOM 0 H GLY A 12 49.321 12.524 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.178 13.606 1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.809 12.995 1.128 1.00 0.00 H new ATOM 179 N GLY A 13 49.772 15.692 -0.422 1.00 0.00 N ATOM 180 CA GLY A 13 50.273 17.046 -0.532 1.00 0.00 C ATOM 181 C GLY A 13 50.029 17.624 -1.914 1.00 0.00 C ATOM 182 O GLY A 13 50.165 18.829 -2.123 1.00 0.00 O ATOM 0 H GLY A 13 49.558 15.249 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 13 49.790 17.675 0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.341 17.057 -0.316 1.00 0.00 H new ATOM 186 N ARG A 14 49.671 16.760 -2.868 1.00 0.00 N ATOM 187 CA ARG A 14 49.412 17.199 -4.244 1.00 0.00 C ATOM 188 C ARG A 14 47.926 17.513 -4.443 1.00 0.00 C ATOM 189 O ARG A 14 47.552 18.167 -5.416 1.00 0.00 O ATOM 190 CB ARG A 14 49.861 16.100 -5.228 1.00 0.00 C ATOM 191 CG ARG A 14 51.378 16.180 -5.471 1.00 0.00 C ATOM 192 CD ARG A 14 52.129 16.215 -4.135 1.00 0.00 C ATOM 193 NE ARG A 14 53.576 15.950 -4.373 1.00 0.00 N ATOM 194 CZ ARG A 14 54.438 16.124 -3.410 1.00 0.00 C ATOM 195 NH1 ARG A 14 54.040 16.113 -2.167 1.00 0.00 N ATOM 196 NH2 ARG A 14 55.699 16.308 -3.689 1.00 0.00 N ATOM 0 H ARG A 14 49.554 15.758 -2.715 1.00 0.00 H new ATOM 0 HA ARG A 14 49.979 18.110 -4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 14 49.602 15.119 -4.829 1.00 0.00 H new ATOM 0 HB3 ARG A 14 49.329 16.211 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.705 15.321 -6.058 1.00 0.00 H new ATOM 0 HG3 ARG A 14 51.614 17.072 -6.052 1.00 0.00 H new ATOM 0 HD2 ARG A 14 52.000 17.186 -3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 14 51.718 15.469 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 14 53.892 15.632 -5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 14 53.054 15.968 -1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 14 54.715 16.249 -1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 14 56.011 16.316 -4.660 1.00 0.00 H new ATOM 0 HH22 ARG A 14 56.373 16.444 -2.936 1.00 0.00 H new ATOM 210 N PHE A 15 47.080 17.044 -3.525 1.00 0.00 N ATOM 211 CA PHE A 15 45.640 17.291 -3.635 1.00 0.00 C ATOM 212 C PHE A 15 45.365 18.755 -3.991 1.00 0.00 C ATOM 213 O PHE A 15 44.670 19.041 -4.966 1.00 0.00 O ATOM 214 CB PHE A 15 44.938 16.926 -2.314 1.00 0.00 C ATOM 215 CG PHE A 15 43.452 16.709 -2.552 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.017 15.633 -3.362 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.497 17.575 -1.965 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.639 15.426 -3.584 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.119 17.365 -2.191 1.00 0.00 C ATOM 220 CZ PHE A 15 40.691 16.292 -2.999 1.00 0.00 C ATOM 0 H PHE A 15 47.360 16.499 -2.709 1.00 0.00 H new ATOM 0 HA PHE A 15 45.244 16.664 -4.434 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.382 16.023 -1.895 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.084 17.722 -1.584 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.741 14.969 -3.811 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.823 18.396 -1.344 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.310 14.604 -4.202 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.392 18.027 -1.744 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.637 16.133 -3.170 1.00 0.00 H new ATOM 230 N ILE A 16 45.919 19.679 -3.201 1.00 0.00 N ATOM 231 CA ILE A 16 45.728 21.110 -3.455 1.00 0.00 C ATOM 232 C ILE A 16 46.853 21.929 -2.819 1.00 0.00 C ATOM 233 O ILE A 16 46.606 22.871 -2.064 1.00 0.00 O ATOM 234 CB ILE A 16 44.377 21.607 -2.894 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.253 21.201 -1.414 1.00 0.00 C ATOM 236 CG2 ILE A 16 43.217 20.992 -3.695 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.856 21.553 -0.884 1.00 0.00 C ATOM 0 H ILE A 16 46.497 19.465 -2.388 1.00 0.00 H new ATOM 0 HA ILE A 16 45.738 21.245 -4.537 1.00 0.00 H new ATOM 0 HB ILE A 16 44.333 22.693 -2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.432 20.131 -1.306 1.00 0.00 H new ATOM 0 HG13 ILE A 16 45.014 21.712 -0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.268 21.348 -3.293 1.00 0.00 H new ATOM 0 HG22 ILE A 16 43.301 21.286 -4.741 1.00 0.00 H new ATOM 0 HG23 ILE A 16 43.259 19.905 -3.619 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.780 21.261 0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.692 22.627 -0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.102 21.021 -1.464 1.00 0.00 H new ATOM 249 N HIS A 17 48.089 21.577 -3.145 1.00 0.00 N ATOM 250 CA HIS A 17 49.247 22.291 -2.611 1.00 0.00 C ATOM 251 C HIS A 17 50.486 21.921 -3.410 1.00 0.00 C ATOM 252 O HIS A 17 51.568 22.471 -3.204 1.00 0.00 O ATOM 253 CB HIS A 17 49.452 21.942 -1.135 1.00 0.00 C ATOM 254 CG HIS A 17 50.628 22.711 -0.597 1.00 0.00 C ATOM 255 ND1 HIS A 17 51.722 22.082 -0.023 1.00 0.00 N ATOM 256 CD2 HIS A 17 50.896 24.057 -0.542 1.00 0.00 C ATOM 257 CE1 HIS A 17 52.590 23.041 0.352 1.00 0.00 C ATOM 258 NE2 HIS A 17 52.135 24.261 0.058 1.00 0.00 N ATOM 0 H HIS A 17 48.318 20.806 -3.773 1.00 0.00 H new ATOM 0 HA HIS A 17 49.072 23.364 -2.693 1.00 0.00 H new ATOM 0 HB2 HIS A 17 48.555 22.183 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 17 49.622 20.871 -1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 17 50.245 24.837 -0.908 1.00 0.00 H new ATOM 0 HE1 HIS A 17 53.538 22.847 0.832 1.00 0.00 H new ATOM 0 HE2 HIS A 17 52.597 25.153 0.235 1.00 0.00 H new ATOM 266 N GLY A 18 50.299 20.988 -4.337 1.00 0.00 N ATOM 267 CA GLY A 18 51.369 20.525 -5.205 1.00 0.00 C ATOM 268 C GLY A 18 50.812 20.177 -6.569 1.00 0.00 C ATOM 269 O GLY A 18 51.142 19.138 -7.139 1.00 0.00 O ATOM 0 H GLY A 18 49.402 20.533 -4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.132 21.298 -5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 18 51.853 19.652 -4.767 1.00 0.00 H new ATOM 273 N MET A 19 49.938 21.060 -7.058 1.00 0.00 N ATOM 274 CA MET A 19 49.261 20.894 -8.350 1.00 0.00 C ATOM 275 C MET A 19 48.403 22.107 -8.600 1.00 0.00 C ATOM 276 O MET A 19 48.630 22.860 -9.541 1.00 0.00 O ATOM 277 CB MET A 19 48.415 19.698 -8.263 1.00 0.00 C ATOM 278 CG MET A 19 47.663 19.457 -9.575 1.00 0.00 C ATOM 279 SD MET A 19 46.843 17.844 -9.510 1.00 0.00 S ATOM 280 CE MET A 19 45.988 17.958 -11.101 1.00 0.00 C ATOM 0 H MET A 19 49.677 21.915 -6.567 1.00 0.00 H new ATOM 0 HA MET A 19 49.980 20.786 -9.162 1.00 0.00 H new ATOM 0 HB2 MET A 19 49.031 18.830 -8.029 1.00 0.00 H new ATOM 0 HB3 MET A 19 47.701 19.812 -7.447 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.927 20.245 -9.735 1.00 0.00 H new ATOM 0 HG3 MET A 19 48.356 19.492 -10.416 1.00 0.00 H new ATOM 0 HE1 MET A 19 45.409 17.050 -11.269 1.00 0.00 H new ATOM 0 HE2 MET A 19 45.319 18.819 -11.094 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.720 18.074 -11.900 1.00 0.00 H new ATOM 290 N ILE A 20 47.489 22.383 -7.664 1.00 0.00 N ATOM 291 CA ILE A 20 46.743 23.623 -7.760 1.00 0.00 C ATOM 292 C ILE A 20 47.809 24.689 -7.534 1.00 0.00 C ATOM 293 O ILE A 20 47.615 25.886 -7.747 1.00 0.00 O ATOM 294 CB ILE A 20 45.624 23.709 -6.690 1.00 0.00 C ATOM 295 CG1 ILE A 20 44.411 22.885 -7.154 1.00 0.00 C ATOM 296 CG2 ILE A 20 45.189 25.168 -6.489 1.00 0.00 C ATOM 297 CD1 ILE A 20 44.858 21.486 -7.603 1.00 0.00 C ATOM 0 H ILE A 20 47.260 21.788 -6.867 1.00 0.00 H new ATOM 0 HA ILE A 20 46.225 23.729 -8.713 1.00 0.00 H new ATOM 0 HB ILE A 20 46.007 23.316 -5.748 1.00 0.00 H new ATOM 0 HG12 ILE A 20 43.688 22.800 -6.342 1.00 0.00 H new ATOM 0 HG13 ILE A 20 43.909 23.395 -7.976 1.00 0.00 H new ATOM 0 HG21 ILE A 20 44.403 25.213 -5.735 1.00 0.00 H new ATOM 0 HG22 ILE A 20 46.043 25.760 -6.159 1.00 0.00 H new ATOM 0 HG23 ILE A 20 44.812 25.568 -7.430 1.00 0.00 H new ATOM 0 HD11 ILE A 20 43.989 20.914 -7.929 1.00 0.00 H new ATOM 0 HD12 ILE A 20 45.563 21.577 -8.429 1.00 0.00 H new ATOM 0 HD13 ILE A 20 45.339 20.973 -6.770 1.00 0.00 H new ATOM 309 N GLN A 21 48.980 24.155 -7.141 1.00 0.00 N ATOM 310 CA GLN A 21 50.183 24.896 -6.911 1.00 0.00 C ATOM 311 C GLN A 21 51.281 24.335 -7.823 1.00 0.00 C ATOM 312 O GLN A 21 52.222 25.066 -8.138 1.00 0.00 O ATOM 313 CB GLN A 21 50.609 24.768 -5.447 1.00 0.00 C ATOM 314 CG GLN A 21 51.746 25.749 -5.154 1.00 0.00 C ATOM 315 CD GLN A 21 52.102 25.688 -3.668 1.00 0.00 C ATOM 316 OE1 GLN A 21 52.882 24.855 -3.252 1.00 0.00 O ATOM 317 NE2 GLN A 21 51.559 26.542 -2.843 1.00 0.00 N ATOM 0 H GLN A 21 49.093 23.155 -6.975 1.00 0.00 H new ATOM 0 HA GLN A 21 50.015 25.950 -7.131 1.00 0.00 H new ATOM 0 HB2 GLN A 21 49.762 24.972 -4.792 1.00 0.00 H new ATOM 0 HB3 GLN A 21 50.933 23.748 -5.240 1.00 0.00 H new ATOM 0 HG2 GLN A 21 52.619 25.502 -5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 21 51.446 26.761 -5.426 1.00 0.00 H new ATOM 0 HE21 GLN A 21 50.904 27.242 -3.191 1.00 0.00 H new ATOM 0 HE22 GLN A 21 51.790 26.509 -1.850 1.00 0.00 H new ATOM 326 N ASN A 22 51.184 23.032 -8.275 1.00 0.00 N ATOM 327 CA ASN A 22 52.247 22.488 -9.170 1.00 0.00 C ATOM 328 C ASN A 22 51.701 22.169 -10.563 1.00 0.00 C ATOM 329 O ASN A 22 52.287 21.373 -11.297 1.00 0.00 O ATOM 330 CB ASN A 22 52.881 21.221 -8.566 1.00 0.00 C ATOM 331 CG ASN A 22 54.265 20.979 -9.183 1.00 0.00 C ATOM 332 OD1 ASN A 22 55.334 21.290 -8.501 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 54.371 20.503 -10.295 1.00 0.00 N flip ATOM 0 H ASN A 22 50.429 22.386 -8.046 1.00 0.00 H new ATOM 0 HA ASN A 22 53.010 23.261 -9.264 1.00 0.00 H new ATOM 0 HB2 ASN A 22 52.970 21.329 -7.485 1.00 0.00 H new ATOM 0 HB3 ASN A 22 52.237 20.360 -8.748 1.00 0.00 H new ATOM 0 HD21 ASN A 22 53.536 20.260 -10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 22 55.295 20.346 -10.697 1.00 0.00 H new