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= -0.164 K(o=-0.16,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -0.879 11.469 -5.602 1.00 0.00 N ATOM 1185 CA PRO B 2 -0.462 12.410 -4.515 1.00 0.00 C ATOM 1186 C PRO B 2 -0.104 13.791 -5.061 1.00 0.00 C ATOM 1187 O PRO B 2 0.501 13.906 -6.129 1.00 0.00 O ATOM 1188 CB PRO B 2 0.766 11.744 -3.884 1.00 0.00 C ATOM 1189 CG PRO B 2 0.696 10.307 -4.277 1.00 0.00 C ATOM 1190 CD PRO B 2 -0.046 10.254 -5.609 1.00 0.00 C ATOM 0 HA PRO B 2 -1.267 12.579 -3.800 1.00 0.00 H new ATOM 0 HB2 PRO B 2 1.687 12.203 -4.243 1.00 0.00 H new ATOM 0 HB3 PRO B 2 0.756 11.854 -2.800 1.00 0.00 H new ATOM 0 HG2 PRO B 2 1.695 9.883 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO B 2 0.174 9.723 -3.519 1.00 0.00 H new ATOM 0 HD2 PRO B 2 0.646 10.249 -6.451 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -0.654 9.353 -5.691 1.00 0.00 H new ATOM 1198 N ARG B 3 -0.479 14.836 -4.324 1.00 0.00 N ATOM 1199 CA ARG B 3 -0.190 16.205 -4.747 1.00 0.00 C ATOM 1200 C ARG B 3 0.995 16.782 -3.969 1.00 0.00 C ATOM 1201 O ARG B 3 1.637 17.730 -4.426 1.00 0.00 O ATOM 1202 CB ARG B 3 -1.426 17.093 -4.547 1.00 0.00 C ATOM 1203 CG ARG B 3 -1.668 17.336 -3.049 1.00 0.00 C ATOM 1204 CD ARG B 3 -1.239 18.757 -2.675 1.00 0.00 C ATOM 1205 NE ARG B 3 -2.213 19.729 -3.171 1.00 0.00 N ATOM 1206 CZ ARG B 3 -2.487 20.848 -2.501 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -1.881 21.100 -1.372 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -3.361 21.693 -2.972 1.00 0.00 N ATOM 0 H ARG B 3 -0.979 14.762 -3.438 1.00 0.00 H new ATOM 0 HA ARG B 3 0.071 16.183 -5.805 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -1.286 18.045 -5.059 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -2.300 16.618 -4.992 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -2.723 17.192 -2.814 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -1.108 16.611 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -1.148 18.843 -1.592 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -0.256 18.970 -3.096 1.00 0.00 H new ATOM 0 HE ARG B 3 -2.694 19.546 -4.051 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -1.197 20.440 -1.002 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -2.092 21.957 -0.860 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -3.835 21.498 -3.854 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -3.570 22.549 -2.459 1.00 0.00 H new ATOM 1222 N ARG B 4 1.277 16.214 -2.797 1.00 0.00 N ATOM 1223 CA ARG B 4 2.384 16.692 -1.974 1.00 0.00 C ATOM 1224 C ARG B 4 3.702 16.055 -2.406 1.00 0.00 C ATOM 1225 O ARG B 4 4.672 16.759 -2.683 1.00 0.00 O ATOM 1226 CB ARG B 4 2.120 16.372 -0.498 1.00 0.00 C ATOM 1227 CG ARG B 4 1.128 17.389 0.083 1.00 0.00 C ATOM 1228 CD ARG B 4 1.837 18.274 1.109 1.00 0.00 C ATOM 1229 NE ARG B 4 2.863 19.088 0.460 1.00 0.00 N ATOM 1230 CZ ARG B 4 3.752 19.781 1.172 1.00 0.00 C ATOM 1231 NH1 ARG B 4 3.718 19.742 2.477 1.00 0.00 N ATOM 1232 NH2 ARG B 4 4.657 20.498 0.565 1.00 0.00 N ATOM 0 H ARG B 4 0.759 15.430 -2.400 1.00 0.00 H new ATOM 0 HA ARG B 4 2.460 17.771 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.720 15.363 -0.401 1.00 0.00 H new ATOM 0 HB3 ARG B 4 3.054 16.400 0.063 1.00 0.00 H new ATOM 0 HG2 ARG B 4 0.713 18.003 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG B 4 0.293 16.869 0.552 1.00 0.00 H new ATOM 0 HD2 ARG B 4 1.112 18.919 1.604 1.00 0.00 H new ATOM 0 HD3 ARG B 4 2.291 17.653 1.881 1.00 0.00 H new ATOM 0 HE ARG B 4 2.900 19.127 -0.559 1.00 0.00 H new ATOM 0 HH11 ARG B 4 3.011 19.181 2.952 1.00 0.00 H new ATOM 0 HH12 ARG B 4 4.399 20.272 3.021 1.00 0.00 H new ATOM 0 HH21 ARG B 4 4.684 20.528 -0.454 1.00 0.00 H new ATOM 0 HH22 ARG B 4 5.337 21.028 1.110 1.00 0.00 H new ATOM 1246 N GLY B 5 3.730 14.726 -2.466 1.00 0.00 N ATOM 1247 CA GLY B 5 4.940 14.013 -2.869 1.00 0.00 C ATOM 1248 C GLY B 5 5.227 12.835 -1.942 1.00 0.00 C ATOM 1249 O GLY B 5 5.791 11.827 -2.369 1.00 0.00 O ATOM 0 H GLY B 5 2.937 14.125 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY B 5 4.829 13.654 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.787 14.698 -2.862 1.00 0.00 H new ATOM 1253 N ASP B 6 4.838 12.967 -0.673 1.00 0.00 N ATOM 1254 CA ASP B 6 5.065 11.899 0.301 1.00 0.00 C ATOM 1255 C ASP B 6 4.411 10.600 -0.164 1.00 0.00 C ATOM 1256 O ASP B 6 4.926 9.513 0.090 1.00 0.00 O ATOM 1257 CB ASP B 6 4.493 12.295 1.666 1.00 0.00 C ATOM 1258 CG ASP B 6 5.379 13.350 2.329 1.00 0.00 C ATOM 1259 OD1 ASP B 6 6.588 13.186 2.301 1.00 0.00 O ATOM 1260 OD2 ASP B 6 4.833 14.302 2.860 1.00 0.00 O ATOM 0 H ASP B 6 4.370 13.792 -0.299 1.00 0.00 H new ATOM 0 HA ASP B 6 6.140 11.744 0.390 1.00 0.00 H new ATOM 0 HB2 ASP B 6 3.482 12.684 1.545 1.00 0.00 H new ATOM 0 HB3 ASP B 6 4.422 11.416 2.307 1.00 0.00 H new ATOM 1265 N GLY B 7 3.273 10.723 -0.847 1.00 0.00 N ATOM 1266 CA GLY B 7 2.559 9.553 -1.345 1.00 0.00 C ATOM 1267 C GLY B 7 1.657 8.968 -0.265 1.00 0.00 C ATOM 1268 O GLY B 7 1.992 7.954 0.348 1.00 0.00 O ATOM 0 H GLY B 7 2.830 11.615 -1.066 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.961 9.829 -2.214 1.00 0.00 H new ATOM 0 HA3 GLY B 7 3.273 8.799 -1.676 1.00 0.00 H new ATOM 1272 N ARG B 8 0.512 9.611 -0.040 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.433 9.139 0.970 1.00 0.00 C ATOM 1274 C ARG B 8 -0.932 7.743 0.630 1.00 0.00 C ATOM 1275 O ARG B 8 -1.052 7.388 -0.543 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.641 10.081 1.055 1.00 0.00 C ATOM 1277 CG ARG B 8 -2.448 9.764 2.320 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.871 9.326 1.963 1.00 0.00 C ATOM 1279 NE ARG B 8 -4.432 8.521 3.049 1.00 0.00 N ATOM 1280 CZ ARG B 8 -5.595 7.884 2.924 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -6.273 7.973 1.814 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -6.059 7.173 3.913 1.00 0.00 N ATOM 0 H ARG B 8 0.219 10.452 -0.538 1.00 0.00 H new ATOM 0 HA ARG B 8 0.089 9.118 1.927 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.306 11.118 1.075 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -2.269 9.965 0.172 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -1.951 8.975 2.885 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -2.484 10.643 2.963 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -4.497 10.201 1.787 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -3.862 8.749 1.038 1.00 0.00 H new ATOM 0 HE ARG B 8 -3.918 8.446 3.927 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -5.913 8.531 1.040 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.163 7.485 1.720 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.531 7.104 4.783 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.950 6.685 3.817 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.252 6.965 1.660 1.00 0.00 N ATOM 1297 CA ARG B 9 -1.772 5.632 1.442 1.00 0.00 C ATOM 1298 C ARG B 9 -3.167 5.762 0.859 1.00 0.00 C ATOM 1299 O ARG B 9 -4.016 6.459 1.403 1.00 0.00 O ATOM 1300 CB ARG B 9 -1.808 4.833 2.754 1.00 0.00 C ATOM 1301 CG ARG B 9 -2.453 5.664 3.872 1.00 0.00 C ATOM 1302 CD ARG B 9 -3.108 4.731 4.898 1.00 0.00 C ATOM 1303 NE ARG B 9 -4.560 4.893 4.875 1.00 0.00 N ATOM 1304 CZ ARG B 9 -5.331 4.180 4.052 1.00 0.00 C ATOM 1305 NH1 ARG B 9 -4.792 3.309 3.241 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -6.625 4.351 4.058 1.00 0.00 N ATOM 0 H ARG B 9 -1.160 7.236 2.639 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.124 5.091 0.753 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.369 3.910 2.609 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.796 4.549 3.042 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.700 6.284 4.359 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -3.199 6.339 3.452 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.847 3.696 4.677 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.726 4.950 5.895 1.00 0.00 H new ATOM 0 HE ARG B 9 -4.995 5.568 5.504 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -3.781 3.174 3.237 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -5.382 2.764 2.612 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -7.047 5.030 4.692 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -7.214 3.806 3.429 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.387 5.115 -0.265 1.00 0.00 N ATOM 1321 CA ARG B 10 -4.682 5.199 -0.933 1.00 0.00 C ATOM 1322 C ARG B 10 -5.790 4.701 -0.025 1.00 0.00 C ATOM 1323 O ARG B 10 -5.642 3.684 0.651 1.00 0.00 O ATOM 1324 CB ARG B 10 -4.708 4.373 -2.224 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.368 4.452 -2.961 1.00 0.00 C ATOM 1326 CD ARG B 10 -2.865 3.028 -3.212 1.00 0.00 C ATOM 1327 NE ARG B 10 -1.947 3.006 -4.352 1.00 0.00 N ATOM 1328 CZ ARG B 10 -0.652 3.280 -4.211 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.169 3.576 -3.036 1.00 0.00 N ATOM 1330 NH2 ARG B 10 0.136 3.254 -5.252 1.00 0.00 N ATOM 0 H ARG B 10 -2.698 4.529 -0.737 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.841 6.250 -1.176 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -4.936 3.333 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.505 4.735 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -3.486 4.984 -3.905 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -2.643 5.011 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.360 2.652 -2.323 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -3.709 2.366 -3.404 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.309 2.775 -5.277 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -0.784 3.598 -2.223 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.824 3.786 -2.931 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.241 3.024 -6.171 1.00 0.00 H new ATOM 0 HH22 ARG B 10 1.129 3.464 -5.146 1.00 0.00 H new ATOM 1344 N GLY B 11 -6.915 5.407 -0.042 1.00 0.00 N ATOM 1345 CA GLY B 11 -8.059 5.005 0.755 1.00 0.00 C ATOM 1346 C GLY B 11 -8.644 3.732 0.157 1.00 0.00 C ATOM 1347 O GLY B 11 -7.942 2.733 0.006 1.00 0.00 O ATOM 0 H GLY B 11 -7.055 6.253 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -7.759 4.834 1.789 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -8.808 5.796 0.767 1.00 0.00 H new ATOM 1351 N GLY B 12 -9.918 3.784 -0.203 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.576 2.638 -0.811 1.00 0.00 C ATOM 1353 C GLY B 12 -10.509 1.406 0.082 1.00 0.00 C ATOM 1354 O GLY B 12 -11.479 1.086 0.771 1.00 0.00 O ATOM 0 H GLY B 12 -10.514 4.603 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.618 2.883 -1.014 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -10.108 2.417 -1.770 1.00 0.00 H new ATOM 1358 N GLY B 13 -9.374 0.704 0.066 1.00 0.00 N ATOM 1359 CA GLY B 13 -9.248 -0.493 0.887 1.00 0.00 C ATOM 1360 C GLY B 13 -7.843 -0.685 1.425 1.00 0.00 C ATOM 1361 O GLY B 13 -7.032 0.241 1.444 1.00 0.00 O ATOM 0 H GLY B 13 -8.552 0.938 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -9.947 -0.433 1.721 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -9.530 -1.365 0.297 1.00 0.00 H new ATOM 1365 N GLY B 14 -7.581 -1.920 1.843 1.00 0.00 N ATOM 1366 CA GLY B 14 -6.284 -2.309 2.370 1.00 0.00 C ATOM 1367 C GLY B 14 -5.161 -1.622 1.604 1.00 0.00 C ATOM 1368 O GLY B 14 -4.231 -1.082 2.196 1.00 0.00 O ATOM 0 H GLY B 14 -8.265 -2.677 1.824 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -6.222 -2.048 3.426 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -6.168 -3.391 2.302 1.00 0.00 H new ATOM 1372 N ARG B 15 -5.263 -1.670 0.278 1.00 0.00 N ATOM 1373 CA ARG B 15 -4.256 -1.074 -0.596 1.00 0.00 C ATOM 1374 C ARG B 15 -4.082 0.406 -0.285 1.00 0.00 C ATOM 1375 O ARG B 15 -5.031 1.188 -0.366 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.714 -1.211 -2.056 1.00 0.00 C ATOM 1377 CG ARG B 15 -6.233 -1.002 -2.126 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.588 -0.108 -3.307 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.622 -0.720 -4.141 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.804 -1.090 -3.636 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -9.053 -0.927 -2.365 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.708 -1.617 -4.413 1.00 0.00 N ATOM 0 H ARG B 15 -6.035 -2.117 -0.216 1.00 0.00 H new ATOM 0 HA ARG B 15 -3.309 -1.589 -0.436 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -4.204 -0.478 -2.681 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -4.451 -2.196 -2.442 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.735 -1.964 -2.225 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -6.588 -0.551 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.936 0.859 -2.943 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.697 0.079 -3.906 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.437 -0.868 -5.133 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -8.346 -0.517 -1.755 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.955 -1.210 -1.982 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.514 -1.747 -5.406 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.609 -1.899 -4.028 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.856 0.780 0.077 1.00 0.00 N ATOM 1397 CA GLY B 16 -2.554 2.165 0.406 1.00 0.00 C ATOM 1398 C GLY B 16 -1.241 2.284 1.172 1.00 0.00 C ATOM 1399 O GLY B 16 -0.376 3.084 0.814 1.00 0.00 O ATOM 0 H GLY B 16 -2.062 0.144 0.149 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -2.497 2.753 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -3.364 2.583 1.003 1.00 0.00 H new ATOM 1403 N GLN B 17 -1.102 1.496 2.236 1.00 0.00 N ATOM 1404 CA GLN B 17 0.107 1.536 3.060 1.00 0.00 C ATOM 1405 C GLN B 17 1.336 1.082 2.261 1.00 0.00 C ATOM 1406 O GLN B 17 1.727 1.743 1.297 1.00 0.00 O ATOM 1407 CB GLN B 17 -0.082 0.667 4.312 1.00 0.00 C ATOM 1408 CG GLN B 17 -1.217 1.234 5.169 1.00 0.00 C ATOM 1409 CD GLN B 17 -0.694 2.366 6.049 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -0.460 3.474 5.564 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -0.491 2.153 7.321 1.00 0.00 N ATOM 0 H GLN B 17 -1.805 0.826 2.547 1.00 0.00 H new ATOM 0 HA GLN B 17 0.279 2.566 3.371 1.00 0.00 H new ATOM 0 HB2 GLN B 17 -0.310 -0.359 4.023 1.00 0.00 H new ATOM 0 HB3 GLN B 17 0.842 0.638 4.889 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -2.018 1.602 4.528 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -1.642 0.446 5.791 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -0.685 1.235 7.722 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -0.138 2.904 7.914 1.00 0.00 H new