USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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= -0.411 X(o=-0.41,f=-0.5) USER MOD Single : A 17 HIS : no HD1:sc= -0.127 K(o=-0.13,f=-0.8) USER MOD Single : A 19 MET CE :methyl -117:sc= -0.0317 (180deg=-0.257) USER MOD Single : A 21 GLN : amide:sc= -0.495 K(o=-0.49,f=-2.3!) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.661 F(o=-1.1,f=0.66) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.745 12.289 -1.959 1.00 0.00 N ATOM 120 CA GLY A 8 54.533 12.354 -0.552 1.00 0.00 C ATOM 121 C GLY A 8 53.154 11.874 -0.160 1.00 0.00 C ATOM 122 O GLY A 8 52.272 12.666 0.171 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.284 11.749 -0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.669 13.381 -0.213 1.00 0.00 H new ATOM 126 N ALA A 9 52.986 10.559 -0.218 1.00 0.00 N ATOM 127 CA ALA A 9 51.724 9.921 0.112 1.00 0.00 C ATOM 128 C ALA A 9 50.691 10.246 -0.956 1.00 0.00 C ATOM 129 O ALA A 9 49.776 11.028 -0.718 1.00 0.00 O ATOM 130 CB ALA A 9 51.242 10.372 1.491 1.00 0.00 C ATOM 0 H ALA A 9 53.721 9.908 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 9 51.867 8.841 0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.295 9.885 1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.983 10.100 2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.103 11.453 1.492 1.00 0.00 H new ATOM 136 N ILE A 10 50.866 9.644 -2.137 1.00 0.00 N ATOM 137 CA ILE A 10 49.962 9.866 -3.273 1.00 0.00 C ATOM 138 C ILE A 10 50.097 11.316 -3.761 1.00 0.00 C ATOM 139 O ILE A 10 50.634 11.567 -4.839 1.00 0.00 O ATOM 140 CB ILE A 10 48.469 9.514 -2.904 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.195 8.031 -3.226 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.466 10.394 -3.677 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.142 7.144 -2.412 1.00 0.00 C ATOM 0 H ILE A 10 51.629 8.996 -2.333 1.00 0.00 H new ATOM 0 HA ILE A 10 50.248 9.196 -4.084 1.00 0.00 H new ATOM 0 HB ILE A 10 48.336 9.703 -1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.159 7.783 -2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.335 7.848 -4.291 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.449 10.121 -3.395 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.640 11.442 -3.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.599 10.242 -4.748 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.946 6.096 -2.641 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.174 7.384 -2.666 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.980 7.319 -1.348 1.00 0.00 H new ATOM 155 N HIS A 11 49.612 12.256 -2.964 1.00 0.00 N ATOM 156 CA HIS A 11 49.683 13.669 -3.316 1.00 0.00 C ATOM 157 C HIS A 11 49.542 14.501 -2.053 1.00 0.00 C ATOM 158 O HIS A 11 49.428 15.725 -2.102 1.00 0.00 O ATOM 159 CB HIS A 11 48.567 14.025 -4.301 1.00 0.00 C ATOM 160 CG HIS A 11 48.777 15.423 -4.817 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.959 15.817 -5.424 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.963 16.529 -4.825 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.826 17.111 -5.768 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.629 17.593 -5.427 1.00 0.00 N ATOM 0 H HIS A 11 49.164 12.067 -2.067 1.00 0.00 H new ATOM 0 HA HIS A 11 50.643 13.877 -3.789 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.560 13.318 -5.130 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.597 13.950 -3.810 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.960 16.567 -4.426 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.594 17.689 -6.260 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.277 18.539 -5.576 1.00 0.00 H new ATOM 172 N GLY A 12 49.551 13.806 -0.917 1.00 0.00 N ATOM 173 CA GLY A 12 49.422 14.448 0.387 1.00 0.00 C ATOM 174 C GLY A 12 48.023 14.300 0.950 1.00 0.00 C ATOM 175 O GLY A 12 47.456 15.250 1.487 1.00 0.00 O ATOM 0 H GLY A 12 49.647 12.791 -0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.141 14.011 1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.668 15.506 0.297 1.00 0.00 H new ATOM 179 N GLY A 13 47.466 13.099 0.825 1.00 0.00 N ATOM 180 CA GLY A 13 46.130 12.833 1.325 1.00 0.00 C ATOM 181 C GLY A 13 45.144 13.905 0.905 1.00 0.00 C ATOM 182 O GLY A 13 44.744 14.745 1.712 1.00 0.00 O ATOM 0 H GLY A 13 47.921 12.300 0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.791 11.864 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.156 12.770 2.413 1.00 0.00 H new ATOM 186 N ARG A 14 44.752 13.879 -0.364 1.00 0.00 N ATOM 187 CA ARG A 14 43.807 14.862 -0.886 1.00 0.00 C ATOM 188 C ARG A 14 43.228 14.375 -2.218 1.00 0.00 C ATOM 189 O ARG A 14 42.056 14.602 -2.520 1.00 0.00 O ATOM 190 CB ARG A 14 44.527 16.220 -1.066 1.00 0.00 C ATOM 191 CG ARG A 14 43.562 17.394 -0.813 1.00 0.00 C ATOM 192 CD ARG A 14 42.318 17.266 -1.702 1.00 0.00 C ATOM 193 NE ARG A 14 41.658 18.598 -1.819 1.00 0.00 N ATOM 194 CZ ARG A 14 40.440 18.685 -2.281 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.433 18.324 -1.534 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.230 19.132 -3.489 1.00 0.00 N ATOM 0 H ARG A 14 45.071 13.193 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 14 42.984 14.989 -0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.370 16.283 -0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.933 16.289 -2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.267 17.411 0.236 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.067 18.338 -1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.598 16.898 -2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.625 16.540 -1.276 1.00 0.00 H new ATOM 0 HE ARG A 14 42.158 19.441 -1.538 1.00 0.00 H new ATOM 0 HH11 ARG A 14 39.598 17.974 -0.590 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.481 18.392 -1.894 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.018 19.414 -4.073 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.278 19.200 -3.849 1.00 0.00 H new ATOM 210 N PHE A 15 44.058 13.697 -3.005 1.00 0.00 N ATOM 211 CA PHE A 15 43.619 13.177 -4.296 1.00 0.00 C ATOM 212 C PHE A 15 42.611 12.052 -4.095 1.00 0.00 C ATOM 213 O PHE A 15 41.789 11.776 -4.968 1.00 0.00 O ATOM 214 CB PHE A 15 44.820 12.657 -5.091 1.00 0.00 C ATOM 215 CG PHE A 15 44.352 12.146 -6.432 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.300 13.017 -7.541 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.965 10.795 -6.577 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.861 12.538 -8.795 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.526 10.318 -7.830 1.00 0.00 C ATOM 220 CZ PHE A 15 43.474 11.188 -8.941 1.00 0.00 C ATOM 0 H PHE A 15 45.031 13.496 -2.774 1.00 0.00 H new ATOM 0 HA PHE A 15 43.145 13.985 -4.853 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.551 13.454 -5.228 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.317 11.859 -4.539 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.596 14.050 -7.431 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.005 10.128 -5.729 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.821 13.205 -9.643 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.229 9.285 -7.940 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.139 10.822 -9.900 1.00 0.00 H new ATOM 230 N ILE A 16 42.681 11.413 -2.934 1.00 0.00 N ATOM 231 CA ILE A 16 41.771 10.323 -2.608 1.00 0.00 C ATOM 232 C ILE A 16 41.863 10.007 -1.117 1.00 0.00 C ATOM 233 O ILE A 16 42.391 8.978 -0.702 1.00 0.00 O ATOM 234 CB ILE A 16 42.081 9.068 -3.460 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.028 7.982 -3.180 1.00 0.00 C ATOM 236 CG2 ILE A 16 43.504 8.531 -3.167 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.250 6.799 -4.125 1.00 0.00 C ATOM 0 H ILE A 16 43.358 11.631 -2.203 1.00 0.00 H new ATOM 0 HA ILE A 16 40.752 10.633 -2.841 1.00 0.00 H new ATOM 0 HB ILE A 16 42.042 9.345 -4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.098 7.651 -2.144 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.026 8.388 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.694 7.650 -3.780 1.00 0.00 H new ATOM 0 HG22 ILE A 16 44.239 9.301 -3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 16 43.582 8.264 -2.113 1.00 0.00 H new ATOM 0 HD11 ILE A 16 40.504 6.030 -3.926 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.158 7.136 -5.158 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.247 6.388 -3.965 1.00 0.00 H new ATOM 249 N HIS A 17 41.343 10.929 -0.319 1.00 0.00 N ATOM 250 CA HIS A 17 41.353 10.792 1.131 1.00 0.00 C ATOM 251 C HIS A 17 40.555 11.934 1.744 1.00 0.00 C ATOM 252 O HIS A 17 40.059 11.838 2.866 1.00 0.00 O ATOM 253 CB HIS A 17 42.789 10.827 1.658 1.00 0.00 C ATOM 254 CG HIS A 17 42.784 10.627 3.149 1.00 0.00 C ATOM 255 ND1 HIS A 17 41.862 9.806 3.781 1.00 0.00 N ATOM 256 CD2 HIS A 17 43.580 11.134 4.146 1.00 0.00 C ATOM 257 CE1 HIS A 17 42.126 9.843 5.100 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.163 10.638 5.377 1.00 0.00 N ATOM 0 H HIS A 17 40.905 11.787 -0.655 1.00 0.00 H new ATOM 0 HA HIS A 17 40.904 9.837 1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.382 10.048 1.178 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.255 11.781 1.410 1.00 0.00 H new ATOM 0 HD2 HIS A 17 44.405 11.815 3.997 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.567 9.296 5.845 1.00 0.00 H new ATOM 0 HE2 HIS A 17 43.563 10.838 6.294 1.00 0.00 H new ATOM 266 N GLY A 18 40.435 13.016 0.977 1.00 0.00 N ATOM 267 CA GLY A 18 39.694 14.191 1.407 1.00 0.00 C ATOM 268 C GLY A 18 39.159 14.960 0.214 1.00 0.00 C ATOM 269 O GLY A 18 39.429 16.152 0.061 1.00 0.00 O ATOM 0 H GLY A 18 40.847 13.099 0.048 1.00 0.00 H new ATOM 0 HA2 GLY A 18 38.868 13.889 2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.341 14.837 2.001 1.00 0.00 H new ATOM 273 N MET A 19 38.410 14.253 -0.637 1.00 0.00 N ATOM 274 CA MET A 19 37.826 14.830 -1.858 1.00 0.00 C ATOM 275 C MET A 19 36.951 13.795 -2.521 1.00 0.00 C ATOM 276 O MET A 19 35.734 13.888 -2.494 1.00 0.00 O ATOM 277 CB MET A 19 38.929 15.191 -2.762 1.00 0.00 C ATOM 278 CG MET A 19 38.401 15.882 -4.021 1.00 0.00 C ATOM 279 SD MET A 19 39.795 16.430 -5.038 1.00 0.00 S ATOM 280 CE MET A 19 38.874 17.597 -6.072 1.00 0.00 C ATOM 0 H MET A 19 38.190 13.266 -0.502 1.00 0.00 H new ATOM 0 HA MET A 19 37.227 15.710 -1.621 1.00 0.00 H new ATOM 0 HB2 MET A 19 39.626 15.851 -2.246 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.484 14.295 -3.040 1.00 0.00 H new ATOM 0 HG2 MET A 19 37.771 15.197 -4.588 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.779 16.734 -3.747 1.00 0.00 H new ATOM 0 HE1 MET A 19 38.906 17.267 -7.110 1.00 0.00 H new ATOM 0 HE2 MET A 19 37.838 17.641 -5.737 1.00 0.00 H new ATOM 0 HE3 MET A 19 39.323 18.587 -5.992 1.00 0.00 H new ATOM 290 N ILE A 20 37.569 12.712 -2.995 1.00 0.00 N ATOM 291 CA ILE A 20 36.763 11.614 -3.496 1.00 0.00 C ATOM 292 C ILE A 20 35.984 11.136 -2.276 1.00 0.00 C ATOM 293 O ILE A 20 35.044 10.345 -2.353 1.00 0.00 O ATOM 294 CB ILE A 20 37.626 10.472 -4.071 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.623 11.032 -5.119 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.713 9.409 -4.703 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.959 12.076 -6.036 1.00 0.00 C ATOM 0 H ILE A 20 38.579 12.579 -3.040 1.00 0.00 H new ATOM 0 HA ILE A 20 36.121 11.930 -4.318 1.00 0.00 H new ATOM 0 HB ILE A 20 38.201 10.011 -3.268 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.472 11.485 -4.608 1.00 0.00 H new ATOM 0 HG13 ILE A 20 39.014 10.213 -5.723 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.322 8.602 -5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.040 9.009 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.128 9.861 -5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.689 12.445 -6.756 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.126 11.616 -6.567 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.591 12.907 -5.434 1.00 0.00 H new ATOM 309 N GLN A 21 36.394 11.740 -1.146 1.00 0.00 N ATOM 310 CA GLN A 21 35.800 11.554 0.143 1.00 0.00 C ATOM 311 C GLN A 21 35.291 12.920 0.617 1.00 0.00 C ATOM 312 O GLN A 21 34.352 12.969 1.411 1.00 0.00 O ATOM 313 CB GLN A 21 36.832 11.009 1.133 1.00 0.00 C ATOM 314 CG GLN A 21 37.508 9.772 0.539 1.00 0.00 C ATOM 315 CD GLN A 21 38.364 9.095 1.609 1.00 0.00 C ATOM 316 OE1 GLN A 21 38.501 9.602 2.705 1.00 0.00 O ATOM 317 NE2 GLN A 21 38.951 7.962 1.337 1.00 0.00 N ATOM 0 H GLN A 21 37.179 12.391 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 21 34.982 10.836 0.083 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.578 11.773 1.354 1.00 0.00 H new ATOM 0 HB3 GLN A 21 36.348 10.754 2.076 1.00 0.00 H new ATOM 0 HG2 GLN A 21 36.755 9.077 0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 21 38.128 10.056 -0.311 1.00 0.00 H new ATOM 0 HE21 GLN A 21 38.836 7.536 0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 21 39.525 7.502 2.044 1.00 0.00 H new ATOM 326 N ASN A 22 35.903 14.057 0.130 1.00 0.00 N ATOM 327 CA ASN A 22 35.423 15.399 0.568 1.00 0.00 C ATOM 328 C ASN A 22 34.884 16.235 -0.602 1.00 0.00 C ATOM 329 O ASN A 22 34.955 17.463 -0.572 1.00 0.00 O ATOM 330 CB ASN A 22 36.555 16.176 1.270 1.00 0.00 C ATOM 331 CG ASN A 22 35.966 17.249 2.194 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.098 17.124 3.487 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 35.382 18.210 1.734 1.00 0.00 N flip ATOM 0 H ASN A 22 36.683 14.065 -0.527 1.00 0.00 H new ATOM 0 HA ASN A 22 34.604 15.227 1.266 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.174 15.489 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.202 16.641 0.527 1.00 0.00 H new ATOM 0 HD21 ASN A 22 35.278 18.308 0.724 1.00 0.00 H new ATOM 0 HD22 ASN A 22 34.995 18.918 2.358 1.00 0.00 H new