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= -1.39! C(o=-1.4!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -2.124 12.297 -5.795 1.00 0.00 N ATOM 1185 CA PRO B 2 -1.399 13.317 -4.983 1.00 0.00 C ATOM 1186 C PRO B 2 -0.501 14.193 -5.855 1.00 0.00 C ATOM 1187 O PRO B 2 0.393 13.690 -6.538 1.00 0.00 O ATOM 1188 CB PRO B 2 -0.573 12.484 -4.001 1.00 0.00 C ATOM 1189 CG PRO B 2 -0.372 11.166 -4.670 1.00 0.00 C ATOM 1190 CD PRO B 2 -1.582 10.944 -5.579 1.00 0.00 C ATOM 0 HA PRO B 2 -2.077 14.009 -4.483 1.00 0.00 H new ATOM 0 HB2 PRO B 2 0.381 12.964 -3.785 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -1.094 12.367 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO B 2 0.552 11.163 -5.248 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -0.290 10.367 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO B 2 -1.293 10.476 -6.520 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -2.318 10.290 -5.110 1.00 0.00 H new ATOM 1198 N ARG B 3 -0.751 15.500 -5.835 1.00 0.00 N ATOM 1199 CA ARG B 3 0.036 16.435 -6.638 1.00 0.00 C ATOM 1200 C ARG B 3 1.085 17.154 -5.786 1.00 0.00 C ATOM 1201 O ARG B 3 1.810 18.015 -6.289 1.00 0.00 O ATOM 1202 CB ARG B 3 -0.892 17.466 -7.291 1.00 0.00 C ATOM 1203 CG ARG B 3 -1.505 16.875 -8.567 1.00 0.00 C ATOM 1204 CD ARG B 3 -2.840 16.199 -8.239 1.00 0.00 C ATOM 1205 NE ARG B 3 -3.002 14.980 -9.031 1.00 0.00 N ATOM 1206 CZ ARG B 3 -4.204 14.449 -9.252 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -5.271 15.015 -8.756 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -4.315 13.360 -9.962 1.00 0.00 N ATOM 0 H ARG B 3 -1.486 15.934 -5.277 1.00 0.00 H new ATOM 0 HA ARG B 3 0.555 15.865 -7.408 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -1.681 17.751 -6.595 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -0.335 18.372 -7.530 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -1.658 17.662 -9.306 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -0.820 16.151 -9.009 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -2.882 15.958 -7.177 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -3.662 16.885 -8.443 1.00 0.00 H new ATOM 0 HE ARG B 3 -2.177 14.526 -9.423 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -5.185 15.865 -8.199 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -6.190 14.607 -8.926 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -3.482 12.915 -10.348 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -5.235 12.953 -10.131 1.00 0.00 H new ATOM 1222 N ARG B 4 1.167 16.804 -4.503 1.00 0.00 N ATOM 1223 CA ARG B 4 2.138 17.437 -3.613 1.00 0.00 C ATOM 1224 C ARG B 4 3.531 16.844 -3.822 1.00 0.00 C ATOM 1225 O ARG B 4 4.492 17.577 -4.063 1.00 0.00 O ATOM 1226 CB ARG B 4 1.712 17.260 -2.152 1.00 0.00 C ATOM 1227 CG ARG B 4 1.893 18.586 -1.404 1.00 0.00 C ATOM 1228 CD ARG B 4 1.269 18.487 -0.009 1.00 0.00 C ATOM 1229 NE ARG B 4 2.306 18.292 1.000 1.00 0.00 N ATOM 1230 CZ ARG B 4 2.753 17.078 1.314 1.00 0.00 C ATOM 1231 NH1 ARG B 4 2.265 16.025 0.715 1.00 0.00 N ATOM 1232 NH2 ARG B 4 3.681 16.938 2.221 1.00 0.00 N ATOM 0 H ARG B 4 0.581 16.095 -4.061 1.00 0.00 H new ATOM 0 HA ARG B 4 2.173 18.501 -3.849 1.00 0.00 H new ATOM 0 HB2 ARG B 4 0.671 16.941 -2.101 1.00 0.00 H new ATOM 0 HB3 ARG B 4 2.308 16.479 -1.680 1.00 0.00 H new ATOM 0 HG2 ARG B 4 2.953 18.825 -1.321 1.00 0.00 H new ATOM 0 HG3 ARG B 4 1.426 19.396 -1.964 1.00 0.00 H new ATOM 0 HD2 ARG B 4 0.706 19.394 0.210 1.00 0.00 H new ATOM 0 HD3 ARG B 4 0.562 17.658 0.022 1.00 0.00 H new ATOM 0 HE ARG B 4 2.697 19.105 1.476 1.00 0.00 H new ATOM 0 HH11 ARG B 4 1.540 16.132 0.005 1.00 0.00 H new ATOM 0 HH12 ARG B 4 2.609 15.096 0.957 1.00 0.00 H new ATOM 0 HH21 ARG B 4 4.064 17.759 2.690 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.023 16.008 2.461 1.00 0.00 H new ATOM 1246 N GLY B 5 3.635 15.518 -3.733 1.00 0.00 N ATOM 1247 CA GLY B 5 4.921 14.849 -3.921 1.00 0.00 C ATOM 1248 C GLY B 5 5.055 13.632 -3.007 1.00 0.00 C ATOM 1249 O GLY B 5 5.459 12.557 -3.451 1.00 0.00 O ATOM 0 H GLY B 5 2.854 14.893 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY B 5 5.023 14.538 -4.961 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.731 15.550 -3.717 1.00 0.00 H new ATOM 1253 N ASP B 6 4.722 13.810 -1.729 1.00 0.00 N ATOM 1254 CA ASP B 6 4.815 12.718 -0.760 1.00 0.00 C ATOM 1255 C ASP B 6 3.971 11.528 -1.209 1.00 0.00 C ATOM 1256 O ASP B 6 4.473 10.409 -1.324 1.00 0.00 O ATOM 1257 CB ASP B 6 4.341 13.192 0.617 1.00 0.00 C ATOM 1258 CG ASP B 6 5.260 14.294 1.139 1.00 0.00 C ATOM 1259 OD1 ASP B 6 5.297 15.348 0.525 1.00 0.00 O ATOM 1260 OD2 ASP B 6 5.912 14.069 2.145 1.00 0.00 O ATOM 0 H ASP B 6 4.388 14.693 -1.342 1.00 0.00 H new ATOM 0 HA ASP B 6 5.858 12.407 -0.695 1.00 0.00 H new ATOM 0 HB2 ASP B 6 3.318 13.562 0.550 1.00 0.00 H new ATOM 0 HB3 ASP B 6 4.332 12.355 1.315 1.00 0.00 H new ATOM 1265 N GLY B 7 2.690 11.780 -1.469 1.00 0.00 N ATOM 1266 CA GLY B 7 1.786 10.726 -1.913 1.00 0.00 C ATOM 1267 C GLY B 7 1.261 9.912 -0.734 1.00 0.00 C ATOM 1268 O GLY B 7 1.907 8.964 -0.286 1.00 0.00 O ATOM 0 H GLY B 7 2.258 12.700 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY B 7 0.949 11.166 -2.455 1.00 0.00 H new ATOM 0 HA3 GLY B 7 2.306 10.068 -2.609 1.00 0.00 H new ATOM 1272 N ARG B 8 0.079 10.284 -0.244 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.536 9.577 0.876 1.00 0.00 C ATOM 1274 C ARG B 8 -1.048 8.214 0.425 1.00 0.00 C ATOM 1275 O ARG B 8 -1.251 7.981 -0.769 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.723 10.387 1.429 1.00 0.00 C ATOM 1277 CG ARG B 8 -2.391 9.608 2.571 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.600 10.371 3.108 1.00 0.00 C ATOM 1279 NE ARG B 8 -3.770 10.101 4.539 1.00 0.00 N ATOM 1280 CZ ARG B 8 -3.939 8.862 5.007 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -3.966 7.848 4.184 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -4.081 8.663 6.289 1.00 0.00 N ATOM 0 H ARG B 8 -0.468 11.066 -0.603 1.00 0.00 H new ATOM 0 HA ARG B 8 0.219 9.449 1.651 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.378 11.356 1.789 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -2.445 10.580 0.636 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -2.703 8.626 2.215 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -1.673 9.442 3.374 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -3.467 11.440 2.945 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -4.497 10.075 2.565 1.00 0.00 H new ATOM 0 HE ARG B 8 -3.759 10.882 5.195 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -3.858 8.002 3.181 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -4.095 6.902 4.544 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -4.063 9.454 6.933 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.210 7.717 6.647 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.298 7.332 1.389 1.00 0.00 N ATOM 1297 CA ARG B 9 -1.833 6.024 1.081 1.00 0.00 C ATOM 1298 C ARG B 9 -3.268 6.215 0.614 1.00 0.00 C ATOM 1299 O ARG B 9 -4.072 6.860 1.288 1.00 0.00 O ATOM 1300 CB ARG B 9 -1.791 5.130 2.333 1.00 0.00 C ATOM 1301 CG ARG B 9 -2.827 3.999 2.225 1.00 0.00 C ATOM 1302 CD ARG B 9 -4.034 4.319 3.114 1.00 0.00 C ATOM 1303 NE ARG B 9 -4.875 3.135 3.275 1.00 0.00 N ATOM 1304 CZ ARG B 9 -6.180 3.239 3.528 1.00 0.00 C ATOM 1305 NH1 ARG B 9 -6.734 4.416 3.635 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -6.904 2.162 3.668 1.00 0.00 N ATOM 0 H ARG B 9 -1.137 7.504 2.381 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.243 5.539 0.304 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.793 4.707 2.451 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.990 5.729 3.221 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.146 3.883 1.189 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.380 3.053 2.529 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.694 4.667 4.089 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -4.615 5.128 2.672 1.00 0.00 H new ATOM 0 HE ARG B 9 -4.455 2.209 3.192 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -6.169 5.258 3.525 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -7.732 4.494 3.829 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -6.471 1.242 3.584 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -7.902 2.240 3.862 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.570 5.678 -0.555 1.00 0.00 N ATOM 1321 CA ARG B 10 -4.903 5.818 -1.127 1.00 0.00 C ATOM 1322 C ARG B 10 -5.949 5.220 -0.202 1.00 0.00 C ATOM 1323 O ARG B 10 -5.656 4.298 0.560 1.00 0.00 O ATOM 1324 CB ARG B 10 -4.991 5.126 -2.489 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.695 5.334 -3.284 1.00 0.00 C ATOM 1326 CD ARG B 10 -3.051 3.969 -3.544 1.00 0.00 C ATOM 1327 NE ARG B 10 -2.141 4.031 -4.689 1.00 0.00 N ATOM 1328 CZ ARG B 10 -0.863 4.371 -4.559 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.384 4.675 -3.382 1.00 0.00 N ATOM 1330 NH2 ARG B 10 -0.086 4.403 -5.608 1.00 0.00 N ATOM 0 H ARG B 10 -2.916 5.143 -1.126 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.094 6.884 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -5.172 4.060 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.837 5.523 -3.051 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -3.908 5.837 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.010 5.975 -2.729 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.505 3.645 -2.658 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -3.826 3.226 -3.730 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.500 3.806 -5.617 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -0.991 4.651 -2.563 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.597 4.936 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.460 4.167 -6.527 1.00 0.00 H new ATOM 0 HH22 ARG B 10 0.895 4.664 -5.508 1.00 0.00 H new ATOM 1344 N GLY B 11 -7.170 5.742 -0.282 1.00 0.00 N ATOM 1345 CA GLY B 11 -8.262 5.240 0.540 1.00 0.00 C ATOM 1346 C GLY B 11 -8.529 3.776 0.213 1.00 0.00 C ATOM 1347 O GLY B 11 -7.630 2.943 0.310 1.00 0.00 O ATOM 0 H GLY B 11 -7.425 6.508 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.012 5.346 1.596 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.161 5.830 0.365 1.00 0.00 H new ATOM 1351 N GLY B 12 -9.760 3.466 -0.187 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.116 2.093 -0.534 1.00 0.00 C ATOM 1353 C GLY B 12 -9.760 1.131 0.594 1.00 0.00 C ATOM 1354 O GLY B 12 -10.616 0.767 1.402 1.00 0.00 O ATOM 0 H GLY B 12 -10.521 4.139 -0.278 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.184 2.033 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -9.595 1.798 -1.445 1.00 0.00 H new ATOM 1358 N GLY B 13 -8.491 0.726 0.648 1.00 0.00 N ATOM 1359 CA GLY B 13 -8.042 -0.191 1.692 1.00 0.00 C ATOM 1360 C GLY B 13 -6.525 -0.174 1.824 1.00 0.00 C ATOM 1361 O GLY B 13 -5.856 0.780 1.422 1.00 0.00 O ATOM 0 H GLY B 13 -7.766 1.014 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -8.496 0.087 2.643 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.378 -1.202 1.461 1.00 0.00 H new ATOM 1365 N GLY B 14 -6.008 -1.265 2.364 1.00 0.00 N ATOM 1366 CA GLY B 14 -4.577 -1.468 2.546 1.00 0.00 C ATOM 1367 C GLY B 14 -3.774 -0.913 1.382 1.00 0.00 C ATOM 1368 O GLY B 14 -2.743 -0.272 1.582 1.00 0.00 O ATOM 0 H GLY B 14 -6.576 -2.046 2.693 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -4.257 -0.987 3.470 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -4.372 -2.533 2.653 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.211 -1.227 0.165 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.473 -0.815 -1.022 1.00 0.00 C ATOM 1374 C ARG B 15 -3.293 0.696 -1.001 1.00 0.00 C ATOM 1375 O ARG B 15 -4.253 1.465 -0.915 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.270 -1.209 -2.282 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.774 -1.013 -2.028 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.364 -0.065 -3.072 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.403 -0.729 -3.858 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.531 -1.170 -3.299 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.721 -1.035 -2.015 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.444 -1.740 -4.037 1.00 0.00 N ATOM 0 H ARG B 15 -5.061 -1.758 -0.023 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.499 -1.304 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -3.953 -0.601 -3.129 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -4.068 -2.248 -2.541 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.286 -1.975 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -5.932 -0.609 -1.028 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.782 0.811 -2.577 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.574 0.290 -3.734 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.262 -0.858 -4.860 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -8.007 -0.592 -1.438 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.584 -1.373 -1.589 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.295 -1.848 -5.040 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.307 -2.078 -3.611 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.017 1.084 -1.012 1.00 0.00 N ATOM 1397 CA GLY B 16 -1.616 2.480 -0.925 1.00 0.00 C ATOM 1398 C GLY B 16 -0.734 2.668 0.310 1.00 0.00 C ATOM 1399 O GLY B 16 0.006 3.645 0.418 1.00 0.00 O ATOM 0 H GLY B 16 -1.234 0.434 -1.082 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.073 2.773 -1.824 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.495 3.121 -0.861 1.00 0.00 H new ATOM 1403 N GLN B 17 -0.830 1.699 1.234 1.00 0.00 N ATOM 1404 CA GLN B 17 -0.060 1.701 2.481 1.00 0.00 C ATOM 1405 C GLN B 17 1.289 2.406 2.317 1.00 0.00 C ATOM 1406 O GLN B 17 1.547 3.418 2.969 1.00 0.00 O ATOM 1407 CB GLN B 17 0.158 0.246 2.926 1.00 0.00 C ATOM 1408 CG GLN B 17 0.393 0.170 4.433 1.00 0.00 C ATOM 1409 CD GLN B 17 1.739 0.793 4.792 1.00 0.00 C ATOM 1410 OE1 GLN B 17 1.786 1.843 5.434 1.00 0.00 O ATOM 1411 NE2 GLN B 17 2.843 0.207 4.415 1.00 0.00 N ATOM 0 H GLN B 17 -1.446 0.892 1.134 1.00 0.00 H new ATOM 0 HA GLN B 17 -0.622 2.251 3.236 1.00 0.00 H new ATOM 0 HB2 GLN B 17 -0.711 -0.355 2.658 1.00 0.00 H new ATOM 0 HB3 GLN B 17 1.013 -0.176 2.398 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -0.408 0.690 4.959 1.00 0.00 H new ATOM 0 HG3 GLN B 17 0.367 -0.870 4.760 1.00 0.00 H new ATOM 0 HE21 GLN B 17 2.803 -0.663 3.883 1.00 0.00 H new ATOM 0 HE22 GLN B 17 3.746 0.619 4.652 1.00 0.00 H new