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= -0.953 K(o=-0.95,f=-1.9) USER MOD Single : A 17 HIS : no HE2:sc= -1.36! C(o=-1.4!,f=-4.3!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.33) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0684 F(o=-2.3!,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 53.432 11.602 -1.217 1.00 0.00 N ATOM 120 CA GLY A 8 52.994 11.136 0.052 1.00 0.00 C ATOM 121 C GLY A 8 51.969 10.027 -0.063 1.00 0.00 C ATOM 122 O GLY A 8 50.861 10.130 0.459 1.00 0.00 O ATOM 0 HA2 GLY A 8 53.852 10.777 0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 8 52.565 11.967 0.613 1.00 0.00 H new ATOM 126 N ALA A 9 52.368 8.952 -0.742 1.00 0.00 N ATOM 127 CA ALA A 9 51.508 7.786 -0.929 1.00 0.00 C ATOM 128 C ALA A 9 50.247 8.143 -1.706 1.00 0.00 C ATOM 129 O ALA A 9 49.340 7.323 -1.829 1.00 0.00 O ATOM 130 CB ALA A 9 51.134 7.197 0.424 1.00 0.00 C ATOM 0 H ALA A 9 53.288 8.865 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 9 52.062 7.048 -1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.493 6.328 0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.039 6.896 0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.603 7.945 1.012 1.00 0.00 H new ATOM 136 N ILE A 10 50.205 9.358 -2.241 1.00 0.00 N ATOM 137 CA ILE A 10 49.037 9.807 -3.019 1.00 0.00 C ATOM 138 C ILE A 10 49.380 11.083 -3.800 1.00 0.00 C ATOM 139 O ILE A 10 49.847 11.022 -4.938 1.00 0.00 O ATOM 140 CB ILE A 10 47.795 10.096 -2.093 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.295 10.473 -0.684 1.00 0.00 C ATOM 142 CG2 ILE A 10 46.845 8.875 -2.001 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.160 11.105 0.131 1.00 0.00 C ATOM 0 H ILE A 10 50.951 10.048 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 10 48.778 9.002 -3.707 1.00 0.00 H new ATOM 0 HB ILE A 10 47.229 10.919 -2.530 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.668 9.585 -0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.129 11.171 -0.761 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.003 9.117 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 10 46.477 8.624 -2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.386 8.023 -1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.527 11.366 1.124 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.807 12.004 -0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.339 10.394 0.223 1.00 0.00 H new ATOM 155 N HIS A 11 49.133 12.236 -3.173 1.00 0.00 N ATOM 156 CA HIS A 11 49.402 13.535 -3.796 1.00 0.00 C ATOM 157 C HIS A 11 49.851 14.544 -2.744 1.00 0.00 C ATOM 158 O HIS A 11 49.728 15.754 -2.937 1.00 0.00 O ATOM 159 CB HIS A 11 48.137 14.050 -4.490 1.00 0.00 C ATOM 160 CG HIS A 11 48.474 15.260 -5.319 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.769 15.542 -5.723 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.694 16.269 -5.830 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.731 16.678 -6.444 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.491 17.162 -6.540 1.00 0.00 N ATOM 0 H HIS A 11 48.746 12.296 -2.231 1.00 0.00 H new ATOM 0 HA HIS A 11 50.197 13.411 -4.532 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.713 13.270 -5.122 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.380 14.304 -3.748 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.625 16.356 -5.700 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.598 17.141 -6.890 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.192 18.006 -7.029 1.00 0.00 H new ATOM 172 N GLY A 12 50.376 14.037 -1.629 1.00 0.00 N ATOM 173 CA GLY A 12 50.844 14.895 -0.551 1.00 0.00 C ATOM 174 C GLY A 12 49.711 15.343 0.353 1.00 0.00 C ATOM 175 O GLY A 12 49.672 16.494 0.789 1.00 0.00 O ATOM 0 H GLY A 12 50.486 13.038 -1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 12 51.589 14.361 0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 12 51.338 15.770 -0.973 1.00 0.00 H new ATOM 179 N GLY A 13 48.790 14.429 0.639 1.00 0.00 N ATOM 180 CA GLY A 13 47.663 14.742 1.498 1.00 0.00 C ATOM 181 C GLY A 13 46.646 15.630 0.808 1.00 0.00 C ATOM 182 O GLY A 13 45.632 16.000 1.399 1.00 0.00 O ATOM 0 H GLY A 13 48.805 13.471 0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.180 13.817 1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 13 48.022 15.237 2.400 1.00 0.00 H new ATOM 186 N ARG A 14 46.916 15.973 -0.448 1.00 0.00 N ATOM 187 CA ARG A 14 46.003 16.824 -1.205 1.00 0.00 C ATOM 188 C ARG A 14 44.722 16.047 -1.526 1.00 0.00 C ATOM 189 O ARG A 14 43.702 16.631 -1.891 1.00 0.00 O ATOM 190 CB ARG A 14 46.704 17.315 -2.504 1.00 0.00 C ATOM 191 CG ARG A 14 46.511 18.830 -2.709 1.00 0.00 C ATOM 192 CD ARG A 14 45.039 19.136 -3.001 1.00 0.00 C ATOM 193 NE ARG A 14 44.591 18.338 -4.178 1.00 0.00 N ATOM 194 CZ ARG A 14 44.967 18.681 -5.380 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.750 19.712 -5.550 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.560 17.993 -6.412 1.00 0.00 N ATOM 0 H ARG A 14 47.749 15.679 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 14 45.732 17.697 -0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.768 17.086 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.302 16.776 -3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 14 46.833 19.370 -1.819 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.133 19.176 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 14 44.427 18.897 -2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 14 44.910 20.200 -3.199 1.00 0.00 H new ATOM 0 HE ARG A 14 43.991 17.524 -4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 14 46.068 20.249 -4.743 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.044 19.980 -6.489 1.00 0.00 H new ATOM 0 HH21 ARG A 14 43.948 17.188 -6.279 1.00 0.00 H new ATOM 0 HH22 ARG A 14 44.854 18.261 -7.351 1.00 0.00 H new ATOM 210 N PHE A 15 44.790 14.728 -1.380 1.00 0.00 N ATOM 211 CA PHE A 15 43.634 13.880 -1.648 1.00 0.00 C ATOM 212 C PHE A 15 42.542 14.137 -0.616 1.00 0.00 C ATOM 213 O PHE A 15 41.354 14.126 -0.940 1.00 0.00 O ATOM 214 CB PHE A 15 44.043 12.408 -1.605 1.00 0.00 C ATOM 215 CG PHE A 15 42.867 11.545 -1.997 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.699 11.146 -3.341 1.00 0.00 C ATOM 217 CD2 PHE A 15 41.934 11.138 -1.019 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.599 10.340 -3.707 1.00 0.00 C ATOM 219 CE2 PHE A 15 40.835 10.332 -1.383 1.00 0.00 C ATOM 220 CZ PHE A 15 40.666 9.933 -2.728 1.00 0.00 C ATOM 0 H PHE A 15 45.626 14.226 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 15 43.250 14.118 -2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.878 12.232 -2.283 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.384 12.144 -0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.412 11.458 -4.090 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.062 11.444 0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.471 10.035 -4.735 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.123 10.020 -0.634 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.824 9.317 -3.007 1.00 0.00 H new ATOM 230 N ILE A 16 42.951 14.370 0.627 1.00 0.00 N ATOM 231 CA ILE A 16 41.996 14.630 1.696 1.00 0.00 C ATOM 232 C ILE A 16 41.228 15.920 1.412 1.00 0.00 C ATOM 233 O ILE A 16 40.159 15.884 0.801 1.00 0.00 O ATOM 234 CB ILE A 16 42.707 14.740 3.062 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.477 13.428 3.343 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.653 14.977 4.151 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.541 13.634 4.436 1.00 0.00 C ATOM 0 H ILE A 16 43.929 14.384 0.917 1.00 0.00 H new ATOM 0 HA ILE A 16 41.299 13.793 1.736 1.00 0.00 H new ATOM 0 HB ILE A 16 43.413 15.571 3.055 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.778 12.652 3.653 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.954 13.079 2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.144 15.056 5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.114 15.900 3.940 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.952 14.143 4.166 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.067 12.696 4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 16 45.253 14.393 4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 16 44.058 13.959 5.358 1.00 0.00 H new ATOM 249 N HIS A 17 41.771 17.064 1.842 1.00 0.00 N ATOM 250 CA HIS A 17 41.109 18.350 1.601 1.00 0.00 C ATOM 251 C HIS A 17 42.157 19.449 1.492 1.00 0.00 C ATOM 252 O HIS A 17 41.846 20.636 1.549 1.00 0.00 O ATOM 253 CB HIS A 17 40.134 18.661 2.745 1.00 0.00 C ATOM 254 CG HIS A 17 39.202 19.772 2.337 1.00 0.00 C ATOM 255 ND1 HIS A 17 39.582 21.105 2.363 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.905 19.760 1.889 1.00 0.00 C ATOM 257 CE1 HIS A 17 38.533 21.834 1.943 1.00 0.00 C ATOM 258 NE2 HIS A 17 37.484 21.064 1.640 1.00 0.00 N ATOM 0 H HIS A 17 42.653 17.126 2.351 1.00 0.00 H new ATOM 0 HA HIS A 17 40.547 18.297 0.668 1.00 0.00 H new ATOM 0 HB2 HIS A 17 39.561 17.769 2.999 1.00 0.00 H new ATOM 0 HB3 HIS A 17 40.688 18.949 3.638 1.00 0.00 H new ATOM 0 HD1 HIS A 17 40.492 21.467 2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.303 18.874 1.751 1.00 0.00 H new ATOM 0 HE1 HIS A 17 38.538 22.911 1.861 1.00 0.00 H new ATOM 266 N GLY A 18 43.406 19.024 1.340 1.00 0.00 N ATOM 267 CA GLY A 18 44.529 19.937 1.229 1.00 0.00 C ATOM 268 C GLY A 18 45.792 19.263 1.704 1.00 0.00 C ATOM 269 O GLY A 18 46.765 19.159 0.965 1.00 0.00 O ATOM 0 H GLY A 18 43.665 18.039 1.291 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.646 20.258 0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 18 44.340 20.832 1.821 1.00 0.00 H new ATOM 273 N MET A 19 45.727 18.800 2.952 1.00 0.00 N ATOM 274 CA MET A 19 46.816 18.098 3.632 1.00 0.00 C ATOM 275 C MET A 19 46.535 18.132 5.087 1.00 0.00 C ATOM 276 O MET A 19 47.434 18.068 5.921 1.00 0.00 O ATOM 277 CB MET A 19 48.205 18.710 3.308 1.00 0.00 C ATOM 278 CG MET A 19 49.325 18.056 4.159 1.00 0.00 C ATOM 279 SD MET A 19 50.856 17.943 3.190 1.00 0.00 S ATOM 280 CE MET A 19 51.405 19.651 3.436 1.00 0.00 C ATOM 0 H MET A 19 44.895 18.905 3.533 1.00 0.00 H new ATOM 0 HA MET A 19 46.861 17.068 3.278 1.00 0.00 H new ATOM 0 HB2 MET A 19 48.425 18.575 2.249 1.00 0.00 H new ATOM 0 HB3 MET A 19 48.184 19.784 3.495 1.00 0.00 H new ATOM 0 HG2 MET A 19 49.498 18.644 5.060 1.00 0.00 H new ATOM 0 HG3 MET A 19 49.015 17.062 4.481 1.00 0.00 H new ATOM 0 HE1 MET A 19 52.350 19.808 2.915 1.00 0.00 H new ATOM 0 HE2 MET A 19 50.654 20.335 3.040 1.00 0.00 H new ATOM 0 HE3 MET A 19 51.542 19.839 4.501 1.00 0.00 H new ATOM 290 N ILE A 20 45.256 18.354 5.394 1.00 0.00 N ATOM 291 CA ILE A 20 44.857 18.546 6.773 1.00 0.00 C ATOM 292 C ILE A 20 45.636 19.764 7.253 1.00 0.00 C ATOM 293 O ILE A 20 45.429 20.274 8.354 1.00 0.00 O ATOM 294 CB ILE A 20 45.163 17.327 7.686 1.00 0.00 C ATOM 295 CG1 ILE A 20 44.310 16.108 7.249 1.00 0.00 C ATOM 296 CG2 ILE A 20 44.886 17.692 9.168 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.800 16.431 7.261 1.00 0.00 C ATOM 0 H ILE A 20 44.497 18.403 4.714 1.00 0.00 H new ATOM 0 HA ILE A 20 43.776 18.675 6.827 1.00 0.00 H new ATOM 0 HB ILE A 20 46.216 17.061 7.588 1.00 0.00 H new ATOM 0 HG12 ILE A 20 44.607 15.797 6.248 1.00 0.00 H new ATOM 0 HG13 ILE A 20 44.507 15.268 7.916 1.00 0.00 H new ATOM 0 HG21 ILE A 20 45.103 16.832 9.801 1.00 0.00 H new ATOM 0 HG22 ILE A 20 45.521 18.528 9.462 1.00 0.00 H new ATOM 0 HG23 ILE A 20 43.839 17.973 9.284 1.00 0.00 H new ATOM 0 HD11 ILE A 20 42.237 15.551 6.949 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.497 16.717 8.268 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.598 17.253 6.574 1.00 0.00 H new ATOM 309 N GLN A 21 46.550 20.221 6.367 1.00 0.00 N ATOM 310 CA GLN A 21 47.390 21.390 6.646 1.00 0.00 C ATOM 311 C GLN A 21 46.991 22.545 5.735 1.00 0.00 C ATOM 312 O GLN A 21 46.920 23.694 6.170 1.00 0.00 O ATOM 313 CB GLN A 21 48.867 21.045 6.422 1.00 0.00 C ATOM 314 CG GLN A 21 49.755 22.146 7.015 1.00 0.00 C ATOM 315 CD GLN A 21 49.717 22.073 8.543 1.00 0.00 C ATOM 316 OE1 GLN A 21 49.015 22.832 9.181 1.00 0.00 O ATOM 317 NE2 GLN A 21 50.447 21.186 9.161 1.00 0.00 N ATOM 0 H GLN A 21 46.718 19.793 5.456 1.00 0.00 H new ATOM 0 HA GLN A 21 47.247 21.684 7.686 1.00 0.00 H new ATOM 0 HB2 GLN A 21 49.100 20.087 6.887 1.00 0.00 H new ATOM 0 HB3 GLN A 21 49.067 20.939 5.356 1.00 0.00 H new ATOM 0 HG2 GLN A 21 50.779 22.030 6.661 1.00 0.00 H new ATOM 0 HG3 GLN A 21 49.411 23.124 6.679 1.00 0.00 H new ATOM 0 HE21 GLN A 21 51.037 20.548 8.626 1.00 0.00 H new ATOM 0 HE22 GLN A 21 50.428 21.130 10.179 1.00 0.00 H new ATOM 326 N ASN A 22 46.713 22.230 4.467 1.00 0.00 N ATOM 327 CA ASN A 22 46.300 23.249 3.507 1.00 0.00 C ATOM 328 C ASN A 22 44.786 23.402 3.566 1.00 0.00 C ATOM 329 O ASN A 22 44.240 24.445 3.206 1.00 0.00 O ATOM 330 CB ASN A 22 46.734 22.848 2.091 1.00 0.00 C ATOM 331 CG ASN A 22 48.247 23.035 1.943 1.00 0.00 C ATOM 332 OD1 ASN A 22 48.996 23.075 3.012 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 48.753 23.146 0.844 1.00 0.00 N flip ATOM 0 H ASN A 22 46.767 21.285 4.087 1.00 0.00 H new ATOM 0 HA ASN A 22 46.773 24.198 3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.466 21.809 1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 22 46.209 23.455 1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 22 48.169 23.115 0.008 1.00 0.00 H new ATOM 0 HD22 ASN A 22 49.762 23.270 0.757 1.00 0.00 H new