USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 118 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 : B 17 GLN : amide:sc= -0.598 X(o=-0.6,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -1.413 10.662 -8.381 1.00 0.00 N ATOM 1185 CA PRO B 2 -1.430 11.777 -7.387 1.00 0.00 C ATOM 1186 C PRO B 2 -1.191 13.138 -8.041 1.00 0.00 C ATOM 1187 O PRO B 2 -0.916 13.220 -9.239 1.00 0.00 O ATOM 1188 CB PRO B 2 -0.293 11.422 -6.427 1.00 0.00 C ATOM 1189 CG PRO B 2 0.658 10.598 -7.228 1.00 0.00 C ATOM 1190 CD PRO B 2 -0.173 9.871 -8.287 1.00 0.00 C ATOM 0 HA PRO B 2 -2.397 11.871 -6.893 1.00 0.00 H new ATOM 0 HB2 PRO B 2 0.192 12.320 -6.043 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -0.665 10.867 -5.566 1.00 0.00 H new ATOM 0 HG2 PRO B 2 1.416 11.227 -7.695 1.00 0.00 H new ATOM 0 HG3 PRO B 2 1.183 9.885 -6.592 1.00 0.00 H new ATOM 0 HD2 PRO B 2 0.348 9.832 -9.244 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -0.379 8.842 -7.994 1.00 0.00 H new ATOM 1198 N ARG B 3 -1.304 14.201 -7.245 1.00 0.00 N ATOM 1199 CA ARG B 3 -1.106 15.558 -7.752 1.00 0.00 C ATOM 1200 C ARG B 3 0.271 16.100 -7.357 1.00 0.00 C ATOM 1201 O ARG B 3 0.790 17.014 -8.003 1.00 0.00 O ATOM 1202 CB ARG B 3 -2.202 16.474 -7.194 1.00 0.00 C ATOM 1203 CG ARG B 3 -1.986 17.915 -7.677 1.00 0.00 C ATOM 1204 CD ARG B 3 -1.357 18.746 -6.555 1.00 0.00 C ATOM 1205 NE ARG B 3 -1.193 20.134 -6.981 1.00 0.00 N ATOM 1206 CZ ARG B 3 -2.177 21.023 -6.852 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -3.321 20.662 -6.337 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -1.998 22.256 -7.241 1.00 0.00 N ATOM 0 H ARG B 3 -1.530 14.149 -6.252 1.00 0.00 H new ATOM 0 HA ARG B 3 -1.161 15.532 -8.840 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -3.181 16.118 -7.514 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -2.192 16.443 -6.104 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -1.339 17.922 -8.554 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -2.937 18.354 -7.979 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -1.986 18.704 -5.666 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -0.389 18.326 -6.281 1.00 0.00 H new ATOM 0 HE ARG B 3 -0.305 20.429 -7.386 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -3.462 19.699 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -4.074 21.343 -6.239 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -1.105 22.539 -7.644 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -2.751 22.936 -7.142 1.00 0.00 H new ATOM 1222 N ARG B 4 0.858 15.543 -6.298 1.00 0.00 N ATOM 1223 CA ARG B 4 2.169 15.997 -5.838 1.00 0.00 C ATOM 1224 C ARG B 4 3.286 15.140 -6.432 1.00 0.00 C ATOM 1225 O ARG B 4 4.225 15.664 -7.032 1.00 0.00 O ATOM 1226 CB ARG B 4 2.236 15.942 -4.307 1.00 0.00 C ATOM 1227 CG ARG B 4 1.975 17.338 -3.733 1.00 0.00 C ATOM 1228 CD ARG B 4 1.784 17.251 -2.217 1.00 0.00 C ATOM 1229 NE ARG B 4 3.067 17.017 -1.555 1.00 0.00 N ATOM 1230 CZ ARG B 4 3.455 15.793 -1.188 1.00 0.00 C ATOM 1231 NH1 ARG B 4 2.684 14.766 -1.419 1.00 0.00 N ATOM 1232 NH2 ARG B 4 4.605 15.626 -0.596 1.00 0.00 N ATOM 0 H ARG B 4 0.452 14.786 -5.748 1.00 0.00 H new ATOM 0 HA ARG B 4 2.308 17.025 -6.172 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.498 15.237 -3.925 1.00 0.00 H new ATOM 0 HB3 ARG B 4 3.215 15.583 -3.988 1.00 0.00 H new ATOM 0 HG2 ARG B 4 2.810 17.998 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG B 4 1.088 17.771 -4.196 1.00 0.00 H new ATOM 0 HD2 ARG B 4 1.339 18.175 -1.846 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.091 16.445 -1.977 1.00 0.00 H new ATOM 0 HE ARG B 4 3.682 17.809 -1.369 1.00 0.00 H new ATOM 0 HH11 ARG B 4 1.784 14.898 -1.880 1.00 0.00 H new ATOM 0 HH12 ARG B 4 2.981 13.832 -1.138 1.00 0.00 H new ATOM 0 HH21 ARG B 4 5.206 16.430 -0.414 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.903 14.692 -0.315 1.00 0.00 H new ATOM 1246 N GLY B 5 3.180 13.825 -6.258 1.00 0.00 N ATOM 1247 CA GLY B 5 4.191 12.908 -6.781 1.00 0.00 C ATOM 1248 C GLY B 5 4.464 11.778 -5.793 1.00 0.00 C ATOM 1249 O GLY B 5 4.638 10.625 -6.191 1.00 0.00 O ATOM 0 H GLY B 5 2.411 13.373 -5.763 1.00 0.00 H new ATOM 0 HA2 GLY B 5 3.854 12.493 -7.731 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.114 13.453 -6.980 1.00 0.00 H new ATOM 1253 N ASP B 6 4.493 12.115 -4.503 1.00 0.00 N ATOM 1254 CA ASP B 6 4.739 11.116 -3.464 1.00 0.00 C ATOM 1255 C ASP B 6 3.698 10.004 -3.554 1.00 0.00 C ATOM 1256 O ASP B 6 4.039 8.821 -3.577 1.00 0.00 O ATOM 1257 CB ASP B 6 4.683 11.775 -2.080 1.00 0.00 C ATOM 1258 CG ASP B 6 4.339 10.740 -1.008 1.00 0.00 C ATOM 1259 OD1 ASP B 6 5.118 9.818 -0.829 1.00 0.00 O ATOM 1260 OD2 ASP B 6 3.300 10.884 -0.384 1.00 0.00 O ATOM 0 H ASP B 6 4.351 13.063 -4.155 1.00 0.00 H new ATOM 0 HA ASP B 6 5.730 10.687 -3.612 1.00 0.00 H new ATOM 0 HB2 ASP B 6 5.643 12.238 -1.852 1.00 0.00 H new ATOM 0 HB3 ASP B 6 3.937 12.570 -2.079 1.00 0.00 H new ATOM 1265 N GLY B 7 2.430 10.399 -3.612 1.00 0.00 N ATOM 1266 CA GLY B 7 1.341 9.437 -3.711 1.00 0.00 C ATOM 1267 C GLY B 7 0.911 8.934 -2.339 1.00 0.00 C ATOM 1268 O GLY B 7 1.366 7.885 -1.880 1.00 0.00 O ATOM 0 H GLY B 7 2.133 11.375 -3.592 1.00 0.00 H new ATOM 0 HA2 GLY B 7 0.491 9.899 -4.213 1.00 0.00 H new ATOM 0 HA3 GLY B 7 1.654 8.594 -4.327 1.00 0.00 H new ATOM 1272 N ARG B 8 0.013 9.680 -1.700 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.504 9.301 -0.389 1.00 0.00 C ATOM 1274 C ARG B 8 -1.222 7.959 -0.493 1.00 0.00 C ATOM 1275 O ARG B 8 -1.584 7.537 -1.593 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.496 10.366 0.091 1.00 0.00 C ATOM 1277 CG ARG B 8 -1.795 10.171 1.577 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.291 9.960 1.801 1.00 0.00 C ATOM 1279 NE ARG B 8 -3.602 10.089 3.220 1.00 0.00 N ATOM 1280 CZ ARG B 8 -3.323 9.116 4.085 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -2.764 8.013 3.671 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -3.608 9.267 5.350 1.00 0.00 N ATOM 0 H ARG B 8 -0.371 10.550 -2.069 1.00 0.00 H new ATOM 0 HA ARG B 8 0.322 9.220 0.318 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.084 11.361 -0.078 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -2.419 10.301 -0.485 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -1.240 9.312 1.955 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -1.457 11.042 2.139 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -3.860 10.691 1.227 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -3.586 8.974 1.443 1.00 0.00 H new ATOM 0 HE ARG B 8 -4.043 10.944 3.558 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -2.540 7.895 2.683 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -2.551 7.269 4.335 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -4.044 10.130 5.675 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -3.395 8.522 6.013 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.448 7.286 0.638 1.00 0.00 N ATOM 1297 CA ARG B 9 -2.137 6.018 0.583 1.00 0.00 C ATOM 1298 C ARG B 9 -3.586 6.276 0.210 1.00 0.00 C ATOM 1299 O ARG B 9 -4.284 7.073 0.834 1.00 0.00 O ATOM 1300 CB ARG B 9 -2.065 5.310 1.945 1.00 0.00 C ATOM 1301 CG ARG B 9 -3.052 4.132 1.987 1.00 0.00 C ATOM 1302 CD ARG B 9 -4.347 4.548 2.696 1.00 0.00 C ATOM 1303 NE ARG B 9 -4.053 5.164 3.988 1.00 0.00 N ATOM 1304 CZ ARG B 9 -4.913 6.002 4.567 1.00 0.00 C ATOM 1305 NH1 ARG B 9 -6.045 6.288 3.981 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -4.624 6.539 5.721 1.00 0.00 N ATOM 0 H ARG B 9 -1.170 7.594 1.570 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.666 5.375 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.051 4.950 2.122 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -2.297 6.016 2.742 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.275 3.799 0.973 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.599 3.288 2.507 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -4.901 5.249 2.071 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -4.985 3.676 2.840 1.00 0.00 H new ATOM 0 HE ARG B 9 -3.173 4.949 4.456 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -6.272 5.870 3.079 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -6.702 6.929 4.426 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -3.740 6.317 6.180 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -5.282 7.180 6.164 1.00 0.00 H new ATOM 1320 N ARG B 10 -4.008 5.595 -0.831 1.00 0.00 N ATOM 1321 CA ARG B 10 -5.364 5.726 -1.349 1.00 0.00 C ATOM 1322 C ARG B 10 -6.357 5.011 -0.452 1.00 0.00 C ATOM 1323 O ARG B 10 -6.008 4.039 0.221 1.00 0.00 O ATOM 1324 CB ARG B 10 -5.474 5.146 -2.762 1.00 0.00 C ATOM 1325 CG ARG B 10 -4.168 5.351 -3.543 1.00 0.00 C ATOM 1326 CD ARG B 10 -3.421 4.017 -3.638 1.00 0.00 C ATOM 1327 NE ARG B 10 -2.507 4.021 -4.782 1.00 0.00 N ATOM 1328 CZ ARG B 10 -1.228 4.365 -4.664 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.750 4.721 -3.502 1.00 0.00 N ATOM 1330 NH2 ARG B 10 -0.450 4.349 -5.714 1.00 0.00 N ATOM 0 H ARG B 10 -3.427 4.934 -1.347 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.595 6.791 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -5.705 4.082 -2.706 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -6.298 5.624 -3.292 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.384 5.732 -4.541 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.546 6.095 -3.045 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.862 3.840 -2.719 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -4.135 3.200 -3.739 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.863 3.751 -5.699 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.358 4.735 -2.683 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.231 4.985 -3.413 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.824 4.073 -6.622 1.00 0.00 H new ATOM 0 HH22 ARG B 10 0.531 4.613 -5.626 1.00 0.00 H new ATOM 1344 N GLY B 11 -7.597 5.490 -0.460 1.00 0.00 N ATOM 1345 CA GLY B 11 -8.647 4.880 0.339 1.00 0.00 C ATOM 1346 C GLY B 11 -8.888 3.440 -0.110 1.00 0.00 C ATOM 1347 O GLY B 11 -7.941 2.683 -0.318 1.00 0.00 O ATOM 0 H GLY B 11 -7.896 6.296 -1.010 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.368 4.897 1.393 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.567 5.456 0.243 1.00 0.00 H new ATOM 1351 N GLY B 12 -10.153 3.064 -0.263 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.482 1.708 -0.689 1.00 0.00 C ATOM 1353 C GLY B 12 -10.073 0.700 0.377 1.00 0.00 C ATOM 1354 O GLY B 12 -10.920 0.160 1.089 1.00 0.00 O ATOM 0 H GLY B 12 -10.958 3.669 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.552 1.630 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -9.974 1.481 -1.626 1.00 0.00 H new ATOM 1358 N GLY B 13 -8.766 0.453 0.487 1.00 0.00 N ATOM 1359 CA GLY B 13 -8.268 -0.491 1.481 1.00 0.00 C ATOM 1360 C GLY B 13 -6.759 -0.380 1.636 1.00 0.00 C ATOM 1361 O GLY B 13 -6.140 0.598 1.214 1.00 0.00 O ATOM 0 H GLY B 13 -8.046 0.887 -0.091 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -8.750 -0.301 2.440 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.532 -1.507 1.187 1.00 0.00 H new ATOM 1365 N GLY B 14 -6.190 -1.426 2.213 1.00 0.00 N ATOM 1366 CA GLY B 14 -4.752 -1.541 2.414 1.00 0.00 C ATOM 1367 C GLY B 14 -3.979 -0.974 1.240 1.00 0.00 C ATOM 1368 O GLY B 14 -2.994 -0.266 1.423 1.00 0.00 O ATOM 0 H GLY B 14 -6.717 -2.228 2.559 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -4.468 -1.015 3.326 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -4.486 -2.589 2.554 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.393 -1.347 0.033 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.672 -0.930 -1.162 1.00 0.00 C ATOM 1374 C ARG B 15 -3.576 0.585 -1.175 1.00 0.00 C ATOM 1375 O ARG B 15 -4.571 1.308 -1.097 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.456 -1.387 -2.406 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.961 -1.214 -2.151 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.549 -0.200 -3.130 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.588 -0.816 -3.954 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.727 -1.260 -3.424 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.929 -1.169 -2.136 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.640 -1.791 -4.190 1.00 0.00 N ATOM 0 H ARG B 15 -5.212 -1.929 -0.142 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.675 -1.370 -1.166 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -4.153 -0.803 -3.275 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -4.231 -2.430 -2.629 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.468 -2.173 -2.261 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -6.128 -0.880 -1.127 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.967 0.643 -2.580 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.759 0.196 -3.768 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.437 -0.908 -4.959 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -8.214 -0.758 -1.535 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.801 -1.509 -1.731 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.482 -1.866 -5.195 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.512 -2.131 -3.784 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.320 1.029 -1.192 1.00 0.00 N ATOM 1397 CA GLY B 16 -1.976 2.436 -1.121 1.00 0.00 C ATOM 1398 C GLY B 16 -1.085 2.649 0.104 1.00 0.00 C ATOM 1399 O GLY B 16 -0.308 3.602 0.167 1.00 0.00 O ATOM 0 H GLY B 16 -1.511 0.412 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.456 2.746 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.877 3.044 -1.046 1.00 0.00 H new ATOM 1403 N GLN B 17 -1.214 1.722 1.067 1.00 0.00 N ATOM 1404 CA GLN B 17 -0.437 1.744 2.310 1.00 0.00 C ATOM 1405 C GLN B 17 0.964 2.309 2.074 1.00 0.00 C ATOM 1406 O GLN B 17 1.781 1.700 1.382 1.00 0.00 O ATOM 1407 CB GLN B 17 -0.340 0.308 2.859 1.00 0.00 C ATOM 1408 CG GLN B 17 -0.188 0.302 4.380 1.00 0.00 C ATOM 1409 CD GLN B 17 -1.230 1.212 5.027 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -2.412 0.869 5.068 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -0.862 2.357 5.536 1.00 0.00 N ATOM 0 H GLN B 17 -1.862 0.937 1.002 1.00 0.00 H new ATOM 0 HA GLN B 17 -0.939 2.389 3.031 1.00 0.00 H new ATOM 0 HB2 GLN B 17 -1.233 -0.251 2.579 1.00 0.00 H new ATOM 0 HB3 GLN B 17 0.511 -0.200 2.405 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -0.300 -0.714 4.758 1.00 0.00 H new ATOM 0 HG3 GLN B 17 0.813 0.635 4.652 1.00 0.00 H new ATOM 0 HE21 GLN B 17 0.118 2.639 5.501 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -1.554 2.969 5.968 1.00 0.00 H new