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 Set 1.1: A 21 GLN : amide:sc= -2.4! C(o=-2.4!,f=-2.2!) USER MOD Set 1.2: A 22 ASN : amide:sc= 0.003 K(o=-2.4,f=-3.2) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.243 F(o=-1,f=-0.24) USER MOD Single : A 17 HIS : no HD1:sc= -3.17! C(o=-3.2!,f=-2.7!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.697 12.051 -2.155 1.00 0.00 N ATOM 120 CA GLY A 8 54.111 12.184 -0.864 1.00 0.00 C ATOM 121 C GLY A 8 52.631 11.875 -0.871 1.00 0.00 C ATOM 122 O GLY A 8 51.796 12.759 -1.051 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.616 11.515 -0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.266 13.200 -0.500 1.00 0.00 H new ATOM 126 N ALA A 9 52.321 10.593 -0.681 1.00 0.00 N ATOM 127 CA ALA A 9 50.946 10.108 -0.663 1.00 0.00 C ATOM 128 C ALA A 9 50.098 10.837 -1.695 1.00 0.00 C ATOM 129 O ALA A 9 49.043 11.372 -1.365 1.00 0.00 O ATOM 130 CB ALA A 9 50.349 10.292 0.724 1.00 0.00 C ATOM 0 H ALA A 9 53.018 9.863 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 9 50.954 9.047 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.322 9.927 0.729 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.937 9.731 1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.360 11.350 0.987 1.00 0.00 H new ATOM 136 N ILE A 10 50.588 10.864 -2.939 1.00 0.00 N ATOM 137 CA ILE A 10 49.900 11.545 -4.042 1.00 0.00 C ATOM 138 C ILE A 10 49.242 12.842 -3.552 1.00 0.00 C ATOM 139 O ILE A 10 49.902 13.875 -3.443 1.00 0.00 O ATOM 140 CB ILE A 10 48.834 10.624 -4.726 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.216 9.670 -3.686 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.486 9.785 -5.841 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.147 8.777 -4.343 1.00 0.00 C ATOM 0 H ILE A 10 51.465 10.419 -3.209 1.00 0.00 H new ATOM 0 HA ILE A 10 50.655 11.789 -4.789 1.00 0.00 H new ATOM 0 HB ILE A 10 48.059 11.259 -5.154 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.996 9.049 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.769 10.246 -2.875 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.732 9.150 -6.307 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.916 10.448 -6.592 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.272 9.162 -5.415 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.721 8.109 -3.594 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.359 9.402 -4.763 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.604 8.187 -5.137 1.00 0.00 H new ATOM 155 N HIS A 11 47.949 12.784 -3.265 1.00 0.00 N ATOM 156 CA HIS A 11 47.233 13.963 -2.799 1.00 0.00 C ATOM 157 C HIS A 11 47.929 14.595 -1.594 1.00 0.00 C ATOM 158 O HIS A 11 47.539 15.675 -1.150 1.00 0.00 O ATOM 159 CB HIS A 11 45.798 13.596 -2.425 1.00 0.00 C ATOM 160 CG HIS A 11 45.811 12.587 -1.310 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.158 12.689 0.016 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 45.428 11.269 -1.500 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 45.992 11.455 0.638 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 45.551 10.636 -0.320 1.00 0.00 N flip ATOM 0 H HIS A 11 47.379 11.942 -3.345 1.00 0.00 H new ATOM 0 HA HIS A 11 47.224 14.689 -3.612 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.252 14.488 -2.116 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.278 13.189 -3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.092 10.830 -2.428 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.180 11.212 1.673 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.334 9.650 -0.174 1.00 0.00 H new ATOM 172 N GLY A 12 48.966 13.938 -1.069 1.00 0.00 N ATOM 173 CA GLY A 12 49.683 14.488 0.067 1.00 0.00 C ATOM 174 C GLY A 12 50.543 15.656 -0.364 1.00 0.00 C ATOM 175 O GLY A 12 51.331 16.194 0.414 1.00 0.00 O ATOM 0 H GLY A 12 49.317 13.043 -1.409 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.975 14.812 0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.307 13.717 0.519 1.00 0.00 H new ATOM 179 N GLY A 13 50.377 16.042 -1.624 1.00 0.00 N ATOM 180 CA GLY A 13 51.122 17.145 -2.192 1.00 0.00 C ATOM 181 C GLY A 13 50.524 17.583 -3.513 1.00 0.00 C ATOM 182 O GLY A 13 50.704 18.723 -3.942 1.00 0.00 O ATOM 0 H GLY A 13 49.725 15.599 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 13 51.125 17.983 -1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 13 52.161 16.849 -2.340 1.00 0.00 H new ATOM 186 N ARG A 14 49.802 16.666 -4.155 1.00 0.00 N ATOM 187 CA ARG A 14 49.163 16.956 -5.436 1.00 0.00 C ATOM 188 C ARG A 14 47.865 17.736 -5.204 1.00 0.00 C ATOM 189 O ARG A 14 47.496 18.596 -6.001 1.00 0.00 O ATOM 190 CB ARG A 14 48.877 15.628 -6.178 1.00 0.00 C ATOM 191 CG ARG A 14 48.978 15.814 -7.704 1.00 0.00 C ATOM 192 CD ARG A 14 48.039 16.936 -8.171 1.00 0.00 C ATOM 193 NE ARG A 14 47.751 16.763 -9.624 1.00 0.00 N ATOM 194 CZ ARG A 14 46.912 15.845 -10.020 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.761 15.710 -9.420 1.00 0.00 N ATOM 196 NH2 ARG A 14 47.225 15.062 -11.015 1.00 0.00 N ATOM 0 H ARG A 14 49.646 15.719 -3.810 1.00 0.00 H new ATOM 0 HA ARG A 14 49.826 17.567 -6.049 1.00 0.00 H new ATOM 0 HB2 ARG A 14 49.586 14.866 -5.853 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.881 15.269 -5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.005 16.052 -7.980 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.720 14.882 -8.208 1.00 0.00 H new ATOM 0 HD2 ARG A 14 47.111 16.912 -7.599 1.00 0.00 H new ATOM 0 HD3 ARG A 14 48.498 17.908 -7.992 1.00 0.00 H new ATOM 0 HE ARG A 14 48.210 17.363 -10.309 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.517 16.322 -8.641 1.00 0.00 H new ATOM 0 HH12 ARG A 14 45.105 14.993 -9.730 1.00 0.00 H new ATOM 0 HH21 ARG A 14 48.125 15.167 -11.483 1.00 0.00 H new ATOM 0 HH22 ARG A 14 46.570 14.344 -11.325 1.00 0.00 H new ATOM 210 N PHE A 15 47.181 17.426 -4.097 1.00 0.00 N ATOM 211 CA PHE A 15 45.923 18.098 -3.753 1.00 0.00 C ATOM 212 C PHE A 15 45.986 19.588 -4.088 1.00 0.00 C ATOM 213 O PHE A 15 45.147 20.103 -4.826 1.00 0.00 O ATOM 214 CB PHE A 15 45.627 17.923 -2.262 1.00 0.00 C ATOM 215 CG PHE A 15 44.269 18.503 -1.948 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.114 17.697 -2.058 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.154 19.851 -1.545 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.845 18.240 -1.766 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.883 20.394 -1.252 1.00 0.00 C ATOM 220 CZ PHE A 15 41.728 19.587 -1.362 1.00 0.00 C ATOM 0 H PHE A 15 47.476 16.717 -3.426 1.00 0.00 H new ATOM 0 HA PHE A 15 45.126 17.643 -4.341 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.653 16.866 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.393 18.420 -1.667 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.202 16.665 -2.366 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.037 20.467 -1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.962 17.624 -1.852 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.794 21.425 -0.944 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.756 20.001 -1.137 1.00 0.00 H new ATOM 230 N ILE A 16 46.996 20.270 -3.555 1.00 0.00 N ATOM 231 CA ILE A 16 47.161 21.692 -3.824 1.00 0.00 C ATOM 232 C ILE A 16 47.600 21.883 -5.277 1.00 0.00 C ATOM 233 O ILE A 16 46.757 21.949 -6.173 1.00 0.00 O ATOM 234 CB ILE A 16 48.196 22.321 -2.865 1.00 0.00 C ATOM 235 CG1 ILE A 16 47.764 22.033 -1.416 1.00 0.00 C ATOM 236 CG2 ILE A 16 48.257 23.836 -3.091 1.00 0.00 C ATOM 237 CD1 ILE A 16 48.843 22.499 -0.419 1.00 0.00 C ATOM 0 H ILE A 16 47.704 19.866 -2.942 1.00 0.00 H new ATOM 0 HA ILE A 16 46.207 22.194 -3.661 1.00 0.00 H new ATOM 0 HB ILE A 16 49.182 21.895 -3.052 1.00 0.00 H new ATOM 0 HG12 ILE A 16 46.823 22.542 -1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.584 20.965 -1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 16 48.988 24.276 -2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.550 24.039 -4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 16 47.276 24.272 -2.900 1.00 0.00 H new ATOM 0 HD11 ILE A 16 48.515 22.285 0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.775 21.971 -0.619 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.003 23.571 -0.531 1.00 0.00 H new ATOM 249 N HIS A 17 48.910 21.948 -5.520 1.00 0.00 N ATOM 250 CA HIS A 17 49.417 22.104 -6.876 1.00 0.00 C ATOM 251 C HIS A 17 50.865 21.654 -6.909 1.00 0.00 C ATOM 252 O HIS A 17 51.760 22.435 -7.229 1.00 0.00 O ATOM 253 CB HIS A 17 49.316 23.566 -7.321 1.00 0.00 C ATOM 254 CG HIS A 17 47.872 23.935 -7.521 1.00 0.00 C ATOM 255 ND1 HIS A 17 47.232 24.872 -6.724 1.00 0.00 N ATOM 256 CD2 HIS A 17 46.930 23.501 -8.420 1.00 0.00 C ATOM 257 CE1 HIS A 17 45.962 24.970 -7.156 1.00 0.00 C ATOM 258 NE2 HIS A 17 45.724 24.156 -8.188 1.00 0.00 N ATOM 0 H HIS A 17 49.630 21.895 -4.800 1.00 0.00 H new ATOM 0 HA HIS A 17 48.821 21.497 -7.558 1.00 0.00 H new ATOM 0 HB2 HIS A 17 49.767 24.216 -6.572 1.00 0.00 H new ATOM 0 HB3 HIS A 17 49.871 23.714 -8.247 1.00 0.00 H new ATOM 0 HD2 HIS A 17 47.099 22.763 -9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.224 25.627 -6.721 1.00 0.00 H new ATOM 0 HE2 HIS A 17 44.847 24.040 -8.696 1.00 0.00 H new ATOM 266 N GLY A 18 51.096 20.399 -6.533 1.00 0.00 N ATOM 267 CA GLY A 18 52.443 19.879 -6.489 1.00 0.00 C ATOM 268 C GLY A 18 53.253 20.661 -5.506 1.00 0.00 C ATOM 269 O GLY A 18 54.281 21.223 -5.821 1.00 0.00 O ATOM 0 H GLY A 18 50.371 19.736 -6.259 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.428 18.826 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 18 52.898 19.937 -7.478 1.00 0.00 H new ATOM 273 N MET A 19 52.772 20.710 -4.298 1.00 0.00 N ATOM 274 CA MET A 19 53.457 21.437 -3.252 1.00 0.00 C ATOM 275 C MET A 19 53.981 22.753 -3.695 1.00 0.00 C ATOM 276 O MET A 19 54.909 23.284 -3.078 1.00 0.00 O ATOM 277 CB MET A 19 54.590 20.593 -2.664 1.00 0.00 C ATOM 278 CG MET A 19 54.006 19.340 -2.009 1.00 0.00 C ATOM 279 SD MET A 19 55.344 18.190 -1.603 1.00 0.00 S ATOM 280 CE MET A 19 55.727 18.847 0.041 1.00 0.00 C ATOM 0 H MET A 19 51.907 20.256 -4.006 1.00 0.00 H new ATOM 0 HA MET A 19 52.710 21.639 -2.484 1.00 0.00 H new ATOM 0 HB2 MET A 19 55.293 20.312 -3.448 1.00 0.00 H new ATOM 0 HB3 MET A 19 55.147 21.174 -1.929 1.00 0.00 H new ATOM 0 HG2 MET A 19 53.458 19.610 -1.106 1.00 0.00 H new ATOM 0 HG3 MET A 19 53.294 18.863 -2.683 1.00 0.00 H new ATOM 0 HE1 MET A 19 56.541 18.272 0.482 1.00 0.00 H new ATOM 0 HE2 MET A 19 56.025 19.892 -0.045 1.00 0.00 H new ATOM 0 HE3 MET A 19 54.845 18.773 0.677 1.00 0.00 H new ATOM 290 N ILE A 20 53.460 23.253 -4.810 1.00 0.00 N ATOM 291 CA ILE A 20 53.993 24.478 -5.373 1.00 0.00 C ATOM 292 C ILE A 20 55.480 24.205 -5.641 1.00 0.00 C ATOM 293 O ILE A 20 56.182 25.006 -6.260 1.00 0.00 O ATOM 294 CB ILE A 20 53.814 25.699 -4.422 1.00 0.00 C ATOM 295 CG1 ILE A 20 52.363 26.198 -4.499 1.00 0.00 C ATOM 296 CG2 ILE A 20 54.759 26.841 -4.833 1.00 0.00 C ATOM 297 CD1 ILE A 20 51.405 25.110 -4.003 1.00 0.00 C ATOM 0 H ILE A 20 52.687 22.837 -5.329 1.00 0.00 H new ATOM 0 HA ILE A 20 53.456 24.742 -6.284 1.00 0.00 H new ATOM 0 HB ILE A 20 54.050 25.388 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 20 52.247 27.098 -3.895 1.00 0.00 H new ATOM 0 HG13 ILE A 20 52.117 26.469 -5.526 1.00 0.00 H new ATOM 0 HG21 ILE A 20 54.622 27.687 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 20 55.792 26.496 -4.778 1.00 0.00 H new ATOM 0 HG23 ILE A 20 54.534 27.150 -5.854 1.00 0.00 H new ATOM 0 HD11 ILE A 20 50.379 25.474 -4.062 1.00 0.00 H new ATOM 0 HD12 ILE A 20 51.511 24.221 -4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 20 51.643 24.860 -2.969 1.00 0.00 H new ATOM 309 N GLN A 21 55.936 23.028 -5.153 1.00 0.00 N ATOM 310 CA GLN A 21 57.324 22.588 -5.309 1.00 0.00 C ATOM 311 C GLN A 21 57.382 21.452 -6.322 1.00 0.00 C ATOM 312 O GLN A 21 58.188 21.482 -7.252 1.00 0.00 O ATOM 313 CB GLN A 21 57.878 22.119 -3.950 1.00 0.00 C ATOM 314 CG GLN A 21 59.414 22.101 -3.972 1.00 0.00 C ATOM 315 CD GLN A 21 59.908 21.050 -4.969 1.00 0.00 C ATOM 316 OE1 GLN A 21 60.675 21.356 -5.860 1.00 0.00 O ATOM 317 NE2 GLN A 21 59.499 19.818 -4.855 1.00 0.00 N ATOM 0 H GLN A 21 55.349 22.367 -4.645 1.00 0.00 H new ATOM 0 HA GLN A 21 57.933 23.418 -5.667 1.00 0.00 H new ATOM 0 HB2 GLN A 21 57.528 22.782 -3.159 1.00 0.00 H new ATOM 0 HB3 GLN A 21 57.500 21.123 -3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 21 59.794 23.084 -4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 21 59.798 21.879 -2.976 1.00 0.00 H new ATOM 0 HE21 GLN A 21 58.855 19.562 -4.107 1.00 0.00 H new ATOM 0 HE22 GLN A 21 59.823 19.110 -5.514 1.00 0.00 H new ATOM 326 N ASN A 22 56.492 20.469 -6.170 1.00 0.00 N ATOM 327 CA ASN A 22 56.434 19.373 -7.108 1.00 0.00 C ATOM 328 C ASN A 22 55.748 19.901 -8.351 1.00 0.00 C ATOM 329 O ASN A 22 56.006 19.443 -9.465 1.00 0.00 O ATOM 330 CB ASN A 22 55.644 18.200 -6.509 1.00 0.00 C ATOM 331 CG ASN A 22 56.535 17.413 -5.541 1.00 0.00 C ATOM 332 OD1 ASN A 22 57.211 17.992 -4.713 1.00 0.00 O ATOM 333 ND2 ASN A 22 56.562 16.111 -5.611 1.00 0.00 N ATOM 0 H ASN A 22 55.813 20.419 -5.411 1.00 0.00 H new ATOM 0 HA ASN A 22 57.432 19.003 -7.344 1.00 0.00 H new ATOM 0 HB2 ASN A 22 54.763 18.572 -5.986 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.289 17.545 -7.305 1.00 0.00 H new ATOM 0 HD21 ASN A 22 57.151 15.578 -4.971 1.00 0.00 H new ATOM 0 HD22 ASN A 22 55.995 15.626 -6.306 1.00 0.00 H new