USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 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= -2.54! C(o=-2.5!,f=-7.5!) USER MOD Single : A 17 HIS : no HD1:sc= -2.89! C(o=-2.9!,f=-3.3!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.0038) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 53.069 11.459 -1.051 1.00 0.00 N ATOM 120 CA GLY A 8 52.484 10.891 0.114 1.00 0.00 C ATOM 121 C GLY A 8 51.424 9.857 -0.212 1.00 0.00 C ATOM 122 O GLY A 8 50.278 9.965 0.218 1.00 0.00 O ATOM 0 HA2 GLY A 8 53.264 10.429 0.719 1.00 0.00 H new ATOM 0 HA3 GLY A 8 52.040 11.683 0.717 1.00 0.00 H new ATOM 126 N ALA A 9 51.836 8.838 -0.965 1.00 0.00 N ATOM 127 CA ALA A 9 50.946 7.744 -1.352 1.00 0.00 C ATOM 128 C ALA A 9 49.788 8.243 -2.209 1.00 0.00 C ATOM 129 O ALA A 9 48.871 7.486 -2.517 1.00 0.00 O ATOM 130 CB ALA A 9 50.409 7.053 -0.105 1.00 0.00 C ATOM 0 H ALA A 9 52.787 8.747 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 9 51.521 7.034 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.746 6.238 -0.397 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.240 6.654 0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.856 7.772 0.500 1.00 0.00 H new ATOM 136 N ILE A 10 49.846 9.510 -2.601 1.00 0.00 N ATOM 137 CA ILE A 10 48.790 10.099 -3.435 1.00 0.00 C ATOM 138 C ILE A 10 49.287 11.412 -4.053 1.00 0.00 C ATOM 139 O ILE A 10 49.840 11.424 -5.153 1.00 0.00 O ATOM 140 CB ILE A 10 47.482 10.387 -2.605 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.859 10.573 -1.123 1.00 0.00 C ATOM 142 CG2 ILE A 10 46.456 9.238 -2.738 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.683 11.177 -0.345 1.00 0.00 C ATOM 0 H ILE A 10 50.603 10.150 -2.361 1.00 0.00 H new ATOM 0 HA ILE A 10 48.550 9.378 -4.217 1.00 0.00 H new ATOM 0 HB ILE A 10 47.019 11.292 -2.998 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.136 9.613 -0.688 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.730 11.223 -1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 10 45.568 9.474 -2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 10 46.178 9.118 -3.785 1.00 0.00 H new ATOM 0 HG23 ILE A 10 46.898 8.311 -2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.965 11.302 0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.425 12.147 -0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 10 45.822 10.511 -0.412 1.00 0.00 H new ATOM 155 N HIS A 11 49.076 12.512 -3.329 1.00 0.00 N ATOM 156 CA HIS A 11 49.491 13.836 -3.794 1.00 0.00 C ATOM 157 C HIS A 11 49.819 14.733 -2.604 1.00 0.00 C ATOM 158 O HIS A 11 49.741 15.957 -2.696 1.00 0.00 O ATOM 159 CB HIS A 11 48.371 14.471 -4.624 1.00 0.00 C ATOM 160 CG HIS A 11 48.892 15.693 -5.334 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.862 16.954 -4.757 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.458 15.861 -6.573 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.395 17.816 -5.641 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.774 17.203 -6.765 1.00 0.00 N ATOM 0 H HIS A 11 48.619 12.512 -2.417 1.00 0.00 H new ATOM 0 HA HIS A 11 50.382 13.727 -4.413 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.991 13.752 -5.350 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.536 14.743 -3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.632 15.072 -7.290 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.503 18.876 -5.463 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.203 17.627 -7.588 1.00 0.00 H new ATOM 172 N GLY A 12 50.183 14.110 -1.484 1.00 0.00 N ATOM 173 CA GLY A 12 50.519 14.853 -0.279 1.00 0.00 C ATOM 174 C GLY A 12 49.280 15.259 0.492 1.00 0.00 C ATOM 175 O GLY A 12 49.139 16.413 0.899 1.00 0.00 O ATOM 0 H GLY A 12 50.251 13.097 -1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 12 51.160 14.243 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 12 51.089 15.743 -0.547 1.00 0.00 H new ATOM 179 N GLY A 13 48.376 14.306 0.692 1.00 0.00 N ATOM 180 CA GLY A 13 47.148 14.575 1.415 1.00 0.00 C ATOM 181 C GLY A 13 46.315 15.641 0.734 1.00 0.00 C ATOM 182 O GLY A 13 45.259 16.031 1.232 1.00 0.00 O ATOM 0 H GLY A 13 48.474 13.345 0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.566 13.657 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.386 14.893 2.430 1.00 0.00 H new ATOM 186 N ARG A 14 46.793 16.112 -0.413 1.00 0.00 N ATOM 187 CA ARG A 14 46.079 17.139 -1.162 1.00 0.00 C ATOM 188 C ARG A 14 44.794 16.546 -1.750 1.00 0.00 C ATOM 189 O ARG A 14 43.905 17.272 -2.194 1.00 0.00 O ATOM 190 CB ARG A 14 46.998 17.692 -2.282 1.00 0.00 C ATOM 191 CG ARG A 14 46.819 19.212 -2.444 1.00 0.00 C ATOM 192 CD ARG A 14 45.378 19.536 -2.854 1.00 0.00 C ATOM 193 NE ARG A 14 45.327 20.911 -3.424 1.00 0.00 N ATOM 194 CZ ARG A 14 45.871 21.158 -4.585 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.344 20.177 -5.305 1.00 0.00 N ATOM 196 NH2 ARG A 14 45.942 22.384 -5.025 1.00 0.00 N ATOM 0 H ARG A 14 47.665 15.802 -0.841 1.00 0.00 H new ATOM 0 HA ARG A 14 45.806 17.961 -0.500 1.00 0.00 H new ATOM 0 HB2 ARG A 14 48.039 17.468 -2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.770 17.193 -3.224 1.00 0.00 H new ATOM 0 HG2 ARG A 14 47.060 19.715 -1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.512 19.589 -3.196 1.00 0.00 H new ATOM 0 HD2 ARG A 14 45.025 18.812 -3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 14 44.717 19.463 -1.991 1.00 0.00 H new ATOM 0 HE ARG A 14 44.867 21.660 -2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 14 46.288 19.219 -4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.769 20.369 -6.212 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.572 23.150 -4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 14 46.367 22.577 -5.932 1.00 0.00 H new ATOM 210 N PHE A 15 44.713 15.221 -1.747 1.00 0.00 N ATOM 211 CA PHE A 15 43.543 14.534 -2.279 1.00 0.00 C ATOM 212 C PHE A 15 42.275 14.992 -1.565 1.00 0.00 C ATOM 213 O PHE A 15 41.293 15.365 -2.206 1.00 0.00 O ATOM 214 CB PHE A 15 43.704 13.022 -2.118 1.00 0.00 C ATOM 215 CG PHE A 15 42.559 12.319 -2.810 1.00 0.00 C ATOM 216 CD1 PHE A 15 41.405 11.962 -2.080 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.644 12.021 -4.186 1.00 0.00 C ATOM 218 CE1 PHE A 15 40.335 11.305 -2.727 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.575 11.365 -4.834 1.00 0.00 C ATOM 220 CZ PHE A 15 40.420 11.007 -4.104 1.00 0.00 C ATOM 0 H PHE A 15 45.439 14.604 -1.384 1.00 0.00 H new ATOM 0 HA PHE A 15 43.456 14.779 -3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.654 12.699 -2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 15 43.722 12.758 -1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 15 41.340 12.191 -1.027 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.527 12.295 -4.744 1.00 0.00 H new ATOM 0 HE1 PHE A 15 39.452 11.031 -2.168 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.640 11.137 -5.888 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.602 10.505 -4.599 1.00 0.00 H new ATOM 230 N ILE A 16 42.297 14.958 -0.233 1.00 0.00 N ATOM 231 CA ILE A 16 41.133 15.370 0.548 1.00 0.00 C ATOM 232 C ILE A 16 40.995 16.895 0.522 1.00 0.00 C ATOM 233 O ILE A 16 40.191 17.429 -0.242 1.00 0.00 O ATOM 234 CB ILE A 16 41.226 14.869 2.015 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.792 13.437 2.026 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.826 14.875 2.646 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.894 12.907 3.469 1.00 0.00 C ATOM 0 H ILE A 16 43.097 14.654 0.321 1.00 0.00 H new ATOM 0 HA ILE A 16 40.250 14.919 0.095 1.00 0.00 H new ATOM 0 HB ILE A 16 41.882 15.525 2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.151 12.782 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.776 13.425 1.558 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.890 14.524 3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.425 15.889 2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.168 14.217 2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.296 11.894 3.457 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.555 13.553 4.048 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.904 12.899 3.925 1.00 0.00 H new ATOM 249 N HIS A 17 41.785 17.600 1.338 1.00 0.00 N ATOM 250 CA HIS A 17 41.731 19.059 1.362 1.00 0.00 C ATOM 251 C HIS A 17 43.019 19.609 1.958 1.00 0.00 C ATOM 252 O HIS A 17 43.038 20.075 3.095 1.00 0.00 O ATOM 253 CB HIS A 17 40.529 19.541 2.186 1.00 0.00 C ATOM 254 CG HIS A 17 39.252 19.231 1.453 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.366 18.259 1.890 1.00 0.00 N ATOM 256 CD2 HIS A 17 38.699 19.757 0.311 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.337 18.230 1.024 1.00 0.00 C ATOM 258 NE2 HIS A 17 37.489 19.123 0.043 1.00 0.00 N ATOM 0 H HIS A 17 42.460 17.188 1.982 1.00 0.00 H new ATOM 0 HA HIS A 17 41.619 19.422 0.340 1.00 0.00 H new ATOM 0 HB2 HIS A 17 40.527 19.055 3.161 1.00 0.00 H new ATOM 0 HB3 HIS A 17 40.605 20.614 2.365 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.136 20.542 -0.288 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.491 17.565 1.112 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.855 19.302 -0.736 1.00 0.00 H new ATOM 266 N GLY A 18 44.097 19.537 1.182 1.00 0.00 N ATOM 267 CA GLY A 18 45.386 20.018 1.637 1.00 0.00 C ATOM 268 C GLY A 18 45.840 19.314 2.863 1.00 0.00 C ATOM 269 O GLY A 18 46.468 19.905 3.700 1.00 0.00 O ATOM 0 H GLY A 18 44.098 19.150 0.238 1.00 0.00 H new ATOM 0 HA2 GLY A 18 46.124 19.882 0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 18 45.325 21.088 1.835 1.00 0.00 H new ATOM 273 N MET A 19 45.521 18.057 2.988 1.00 0.00 N ATOM 274 CA MET A 19 45.930 17.328 4.169 1.00 0.00 C ATOM 275 C MET A 19 45.140 17.743 5.355 1.00 0.00 C ATOM 276 O MET A 19 45.432 17.319 6.474 1.00 0.00 O ATOM 277 CB MET A 19 47.449 17.495 4.437 1.00 0.00 C ATOM 278 CG MET A 19 47.996 16.296 5.230 1.00 0.00 C ATOM 279 SD MET A 19 49.793 16.444 5.381 1.00 0.00 S ATOM 280 CE MET A 19 50.046 15.036 6.489 1.00 0.00 C ATOM 0 H MET A 19 44.989 17.518 2.304 1.00 0.00 H new ATOM 0 HA MET A 19 45.735 16.271 3.985 1.00 0.00 H new ATOM 0 HB2 MET A 19 47.983 17.585 3.491 1.00 0.00 H new ATOM 0 HB3 MET A 19 47.626 18.416 4.992 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.539 16.261 6.219 1.00 0.00 H new ATOM 0 HG3 MET A 19 47.738 15.365 4.726 1.00 0.00 H new ATOM 0 HE1 MET A 19 51.107 14.939 6.718 1.00 0.00 H new ATOM 0 HE2 MET A 19 49.488 15.195 7.412 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.695 14.125 6.005 1.00 0.00 H new ATOM 290 N ILE A 20 44.185 18.634 5.132 1.00 0.00 N ATOM 291 CA ILE A 20 43.421 19.182 6.236 1.00 0.00 C ATOM 292 C ILE A 20 44.438 19.866 7.155 1.00 0.00 C ATOM 293 O ILE A 20 44.081 20.579 8.092 1.00 0.00 O ATOM 294 CB ILE A 20 42.613 18.096 7.011 1.00 0.00 C ATOM 295 CG1 ILE A 20 41.356 17.719 6.207 1.00 0.00 C ATOM 296 CG2 ILE A 20 42.187 18.631 8.389 1.00 0.00 C ATOM 297 CD1 ILE A 20 41.754 17.028 4.902 1.00 0.00 C ATOM 0 H ILE A 20 43.925 18.987 4.211 1.00 0.00 H new ATOM 0 HA ILE A 20 42.672 19.881 5.863 1.00 0.00 H new ATOM 0 HB ILE A 20 43.245 17.218 7.147 1.00 0.00 H new ATOM 0 HG12 ILE A 20 40.721 17.059 6.798 1.00 0.00 H new ATOM 0 HG13 ILE A 20 40.772 18.613 5.990 1.00 0.00 H new ATOM 0 HG21 ILE A 20 41.624 17.863 8.919 1.00 0.00 H new ATOM 0 HG22 ILE A 20 43.073 18.895 8.966 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.562 19.514 8.259 1.00 0.00 H new ATOM 0 HD11 ILE A 20 40.857 16.766 4.341 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.370 17.702 4.307 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.319 16.123 5.127 1.00 0.00 H new ATOM 309 N GLN A 21 45.729 19.626 6.846 1.00 0.00 N ATOM 310 CA GLN A 21 46.838 20.197 7.608 1.00 0.00 C ATOM 311 C GLN A 21 47.621 21.162 6.725 1.00 0.00 C ATOM 312 O GLN A 21 48.552 21.825 7.184 1.00 0.00 O ATOM 313 CB GLN A 21 47.758 19.068 8.101 1.00 0.00 C ATOM 314 CG GLN A 21 48.699 19.585 9.198 1.00 0.00 C ATOM 315 CD GLN A 21 49.465 18.408 9.806 1.00 0.00 C ATOM 316 OE1 GLN A 21 50.676 18.441 9.905 1.00 0.00 O ATOM 317 NE2 GLN A 21 48.805 17.363 10.223 1.00 0.00 N ATOM 0 H GLN A 21 46.021 19.036 6.067 1.00 0.00 H new ATOM 0 HA GLN A 21 46.448 20.740 8.469 1.00 0.00 H new ATOM 0 HB2 GLN A 21 47.158 18.244 8.486 1.00 0.00 H new ATOM 0 HB3 GLN A 21 48.341 18.676 7.268 1.00 0.00 H new ATOM 0 HG2 GLN A 21 49.397 20.311 8.781 1.00 0.00 H new ATOM 0 HG3 GLN A 21 48.127 20.099 9.971 1.00 0.00 H new ATOM 0 HE21 GLN A 21 47.789 17.335 10.140 1.00 0.00 H new ATOM 0 HE22 GLN A 21 49.305 16.574 10.632 1.00 0.00 H new ATOM 326 N ASN A 22 47.219 21.260 5.450 1.00 0.00 N ATOM 327 CA ASN A 22 47.854 22.157 4.501 1.00 0.00 C ATOM 328 C ASN A 22 46.737 22.992 3.904 1.00 0.00 C ATOM 329 O ASN A 22 46.917 24.165 3.578 1.00 0.00 O ATOM 330 CB ASN A 22 48.605 21.337 3.415 1.00 0.00 C ATOM 331 CG ASN A 22 49.962 21.980 3.089 1.00 0.00 C ATOM 332 OD1 ASN A 22 50.965 21.645 3.686 1.00 0.00 O ATOM 333 ND2 ASN A 22 50.030 22.895 2.162 1.00 0.00 N ATOM 0 H ASN A 22 46.448 20.719 5.059 1.00 0.00 H new ATOM 0 HA ASN A 22 48.598 22.798 4.974 1.00 0.00 H new ATOM 0 HB2 ASN A 22 48.756 20.315 3.763 1.00 0.00 H new ATOM 0 HB3 ASN A 22 47.998 21.279 2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 22 50.926 23.329 1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 22 49.188 23.176 1.660 1.00 0.00 H new