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= -0.333 X(o=-0.33,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -1.096 10.430 -7.679 1.00 0.00 N ATOM 1185 CA PRO B 2 -1.065 11.509 -6.644 1.00 0.00 C ATOM 1186 C PRO B 2 -0.795 12.886 -7.249 1.00 0.00 C ATOM 1187 O PRO B 2 -0.382 12.996 -8.404 1.00 0.00 O ATOM 1188 CB PRO B 2 0.076 11.092 -5.713 1.00 0.00 C ATOM 1189 CG PRO B 2 0.185 9.613 -5.860 1.00 0.00 C ATOM 1190 CD PRO B 2 -0.264 9.278 -7.283 1.00 0.00 C ATOM 0 HA PRO B 2 -2.023 11.608 -6.134 1.00 0.00 H new ATOM 0 HB2 PRO B 2 1.008 11.584 -5.989 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -0.137 11.370 -4.681 1.00 0.00 H new ATOM 0 HG2 PRO B 2 1.209 9.282 -5.689 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -0.441 9.104 -5.127 1.00 0.00 H new ATOM 0 HD2 PRO B 2 0.588 9.154 -7.951 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -0.831 8.348 -7.313 1.00 0.00 H new ATOM 1198 N ARG B 3 -1.036 13.933 -6.459 1.00 0.00 N ATOM 1199 CA ARG B 3 -0.820 15.303 -6.923 1.00 0.00 C ATOM 1200 C ARG B 3 0.484 15.877 -6.358 1.00 0.00 C ATOM 1201 O ARG B 3 1.053 16.810 -6.927 1.00 0.00 O ATOM 1202 CB ARG B 3 -2.012 16.173 -6.493 1.00 0.00 C ATOM 1203 CG ARG B 3 -1.669 17.665 -6.625 1.00 0.00 C ATOM 1204 CD ARG B 3 -1.109 18.188 -5.297 1.00 0.00 C ATOM 1205 NE ARG B 3 -1.649 19.514 -5.002 1.00 0.00 N ATOM 1206 CZ ARG B 3 -1.592 20.027 -3.774 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -1.047 19.342 -2.803 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -2.081 21.213 -3.538 1.00 0.00 N ATOM 0 H ARG B 3 -1.379 13.859 -5.501 1.00 0.00 H new ATOM 0 HA ARG B 3 -0.739 15.299 -8.010 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -2.881 15.938 -7.108 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -2.281 15.946 -5.461 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -0.939 17.811 -7.421 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -2.559 18.229 -6.902 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -1.362 17.498 -4.492 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -0.021 18.234 -5.347 1.00 0.00 H new ATOM 0 HE ARG B 3 -2.078 20.057 -5.751 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -0.665 18.414 -2.985 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -1.004 19.736 -1.863 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -2.508 21.748 -4.294 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -2.037 21.605 -2.597 1.00 0.00 H new ATOM 1222 N ARG B 4 0.955 15.320 -5.242 1.00 0.00 N ATOM 1223 CA ARG B 4 2.191 15.801 -4.622 1.00 0.00 C ATOM 1224 C ARG B 4 3.402 14.984 -5.081 1.00 0.00 C ATOM 1225 O ARG B 4 4.515 15.506 -5.155 1.00 0.00 O ATOM 1226 CB ARG B 4 2.073 15.750 -3.093 1.00 0.00 C ATOM 1227 CG ARG B 4 2.029 14.296 -2.605 1.00 0.00 C ATOM 1228 CD ARG B 4 1.622 14.270 -1.129 1.00 0.00 C ATOM 1229 NE ARG B 4 1.770 12.924 -0.579 1.00 0.00 N ATOM 1230 CZ ARG B 4 2.965 12.428 -0.263 1.00 0.00 C ATOM 1231 NH1 ARG B 4 4.040 13.146 -0.447 1.00 0.00 N ATOM 1232 NH2 ARG B 4 3.062 11.224 0.229 1.00 0.00 N ATOM 0 H ARG B 4 0.507 14.545 -4.753 1.00 0.00 H new ATOM 0 HA ARG B 4 2.341 16.834 -4.937 1.00 0.00 H new ATOM 0 HB2 ARG B 4 2.919 16.266 -2.640 1.00 0.00 H new ATOM 0 HB3 ARG B 4 1.172 16.274 -2.774 1.00 0.00 H new ATOM 0 HG2 ARG B 4 1.319 13.722 -3.200 1.00 0.00 H new ATOM 0 HG3 ARG B 4 3.005 13.827 -2.733 1.00 0.00 H new ATOM 0 HD2 ARG B 4 2.238 14.970 -0.564 1.00 0.00 H new ATOM 0 HD3 ARG B 4 0.588 14.600 -1.025 1.00 0.00 H new ATOM 0 HE ARG B 4 0.939 12.351 -0.434 1.00 0.00 H new ATOM 0 HH11 ARG B 4 3.965 14.087 -0.833 1.00 0.00 H new ATOM 0 HH12 ARG B 4 4.955 12.766 -0.205 1.00 0.00 H new ATOM 0 HH21 ARG B 4 2.223 10.662 0.372 1.00 0.00 H new ATOM 0 HH22 ARG B 4 3.977 10.844 0.471 1.00 0.00 H new ATOM 1246 N GLY B 5 3.180 13.705 -5.383 1.00 0.00 N ATOM 1247 CA GLY B 5 4.263 12.831 -5.828 1.00 0.00 C ATOM 1248 C GLY B 5 4.104 11.437 -5.232 1.00 0.00 C ATOM 1249 O GLY B 5 3.426 10.584 -5.806 1.00 0.00 O ATOM 0 H GLY B 5 2.267 13.254 -5.328 1.00 0.00 H new ATOM 0 HA2 GLY B 5 4.265 12.769 -6.916 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.223 13.252 -5.531 1.00 0.00 H new ATOM 1253 N ASP B 6 4.719 11.217 -4.069 1.00 0.00 N ATOM 1254 CA ASP B 6 4.621 9.922 -3.399 1.00 0.00 C ATOM 1255 C ASP B 6 3.156 9.589 -3.143 1.00 0.00 C ATOM 1256 O ASP B 6 2.724 8.449 -3.324 1.00 0.00 O ATOM 1257 CB ASP B 6 5.386 9.953 -2.072 1.00 0.00 C ATOM 1258 CG ASP B 6 5.120 8.674 -1.282 1.00 0.00 C ATOM 1259 OD1 ASP B 6 5.735 7.668 -1.594 1.00 0.00 O ATOM 1260 OD2 ASP B 6 4.302 8.719 -0.376 1.00 0.00 O ATOM 0 H ASP B 6 5.283 11.910 -3.577 1.00 0.00 H new ATOM 0 HA ASP B 6 5.060 9.157 -4.039 1.00 0.00 H new ATOM 0 HB2 ASP B 6 6.454 10.057 -2.262 1.00 0.00 H new ATOM 0 HB3 ASP B 6 5.080 10.821 -1.487 1.00 0.00 H new ATOM 1265 N GLY B 7 2.396 10.602 -2.736 1.00 0.00 N ATOM 1266 CA GLY B 7 0.974 10.432 -2.471 1.00 0.00 C ATOM 1267 C GLY B 7 0.723 9.698 -1.159 1.00 0.00 C ATOM 1268 O GLY B 7 1.424 8.743 -0.820 1.00 0.00 O ATOM 0 H GLY B 7 2.743 11.549 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY B 7 0.492 11.409 -2.438 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.516 9.878 -3.290 1.00 0.00 H new ATOM 1272 N ARG B 8 -0.304 10.144 -0.440 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.686 9.529 0.826 1.00 0.00 C ATOM 1274 C ARG B 8 -1.084 8.081 0.615 1.00 0.00 C ATOM 1275 O ARG B 8 -1.368 7.663 -0.509 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.854 10.264 1.484 1.00 0.00 C ATOM 1277 CG ARG B 8 -3.068 10.288 0.550 1.00 0.00 C ATOM 1278 CD ARG B 8 -4.365 10.331 1.375 1.00 0.00 C ATOM 1279 NE ARG B 8 -4.105 10.734 2.758 1.00 0.00 N ATOM 1280 CZ ARG B 8 -4.028 9.838 3.746 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -4.179 8.567 3.491 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -3.799 10.233 4.968 1.00 0.00 N ATOM 0 H ARG B 8 -0.889 10.933 -0.715 1.00 0.00 H new ATOM 0 HA ARG B 8 0.183 9.589 1.482 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -2.118 9.774 2.421 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -1.557 11.283 1.730 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -3.015 11.157 -0.106 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -3.063 9.405 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -5.066 11.028 0.917 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -4.838 9.349 1.363 1.00 0.00 H new ATOM 0 HE ARG B 8 -3.980 11.723 2.973 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -4.356 8.256 2.536 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -4.120 7.885 4.247 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -3.679 11.226 5.169 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -3.740 9.549 5.722 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.119 7.320 1.701 1.00 0.00 N ATOM 1297 CA ARG B 9 -1.503 5.927 1.603 1.00 0.00 C ATOM 1298 C ARG B 9 -2.987 5.892 1.268 1.00 0.00 C ATOM 1299 O ARG B 9 -3.800 6.537 1.930 1.00 0.00 O ATOM 1300 CB ARG B 9 -1.257 5.216 2.939 1.00 0.00 C ATOM 1301 CG ARG B 9 0.251 5.087 3.196 1.00 0.00 C ATOM 1302 CD ARG B 9 0.797 6.381 3.813 1.00 0.00 C ATOM 1303 NE ARG B 9 1.470 7.185 2.794 1.00 0.00 N ATOM 1304 CZ ARG B 9 1.910 8.414 3.060 1.00 0.00 C ATOM 1305 NH1 ARG B 9 1.743 8.924 4.251 1.00 0.00 N ATOM 1306 NH2 ARG B 9 2.508 9.108 2.131 1.00 0.00 N ATOM 0 H ARG B 9 -0.890 7.640 2.642 1.00 0.00 H new ATOM 0 HA ARG B 9 -0.917 5.420 0.836 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.726 5.775 3.749 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.718 4.228 2.925 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.443 4.248 3.865 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.770 4.874 2.261 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.018 6.952 4.257 1.00 0.00 H new ATOM 0 HD3 ARG B 9 1.494 6.143 4.617 1.00 0.00 H new ATOM 0 HE ARG B 9 1.605 6.797 1.860 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.276 8.381 4.977 1.00 0.00 H new ATOM 0 HH12 ARG B 9 2.080 9.865 4.455 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.639 8.710 1.201 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.845 10.049 2.335 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.319 5.181 0.204 1.00 0.00 N ATOM 1321 CA ARG B 10 -4.704 5.119 -0.257 1.00 0.00 C ATOM 1322 C ARG B 10 -5.593 4.416 0.747 1.00 0.00 C ATOM 1323 O ARG B 10 -5.231 3.376 1.299 1.00 0.00 O ATOM 1324 CB ARG B 10 -4.843 4.392 -1.606 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.573 4.519 -2.453 1.00 0.00 C ATOM 1326 CD ARG B 10 -2.925 3.138 -2.579 1.00 0.00 C ATOM 1327 NE ARG B 10 -1.958 3.128 -3.678 1.00 0.00 N ATOM 1328 CZ ARG B 10 -0.685 3.466 -3.498 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.261 3.815 -2.313 1.00 0.00 N ATOM 1330 NH2 ARG B 10 0.142 3.448 -4.508 1.00 0.00 N ATOM 0 H ARG B 10 -2.659 4.642 -0.356 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.018 6.156 -0.375 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -5.059 3.338 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.689 4.804 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -3.815 4.914 -3.440 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -2.879 5.221 -1.990 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.427 2.876 -1.645 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -3.692 2.384 -2.754 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.270 2.854 -4.609 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -0.907 3.829 -1.524 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.716 4.074 -2.177 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.189 3.175 -5.433 1.00 0.00 H new ATOM 0 HH22 ARG B 10 1.119 3.707 -4.372 1.00 0.00 H new ATOM 1344 N GLY B 11 -6.780 4.972 0.938 1.00 0.00 N ATOM 1345 CA GLY B 11 -7.752 4.376 1.831 1.00 0.00 C ATOM 1346 C GLY B 11 -8.361 3.168 1.138 1.00 0.00 C ATOM 1347 O GLY B 11 -7.642 2.258 0.723 1.00 0.00 O ATOM 0 H GLY B 11 -7.089 5.833 0.486 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -7.276 4.078 2.765 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -8.527 5.099 2.085 1.00 0.00 H new ATOM 1351 N GLY B 12 -9.678 3.175 0.988 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.364 2.085 0.315 1.00 0.00 C ATOM 1353 C GLY B 12 -10.208 0.778 1.079 1.00 0.00 C ATOM 1354 O GLY B 12 -11.155 0.311 1.715 1.00 0.00 O ATOM 0 H GLY B 12 -10.289 3.920 1.322 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.422 2.326 0.214 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -9.966 1.969 -0.693 1.00 0.00 H new ATOM 1358 N GLY B 13 -9.014 0.182 1.017 1.00 0.00 N ATOM 1359 CA GLY B 13 -8.788 -1.076 1.720 1.00 0.00 C ATOM 1360 C GLY B 13 -7.347 -1.220 2.176 1.00 0.00 C ATOM 1361 O GLY B 13 -6.577 -0.258 2.177 1.00 0.00 O ATOM 0 H GLY B 13 -8.211 0.541 0.501 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -9.449 -1.132 2.584 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -9.047 -1.909 1.066 1.00 0.00 H new ATOM 1365 N GLY B 14 -7.001 -2.449 2.547 1.00 0.00 N ATOM 1366 CA GLY B 14 -5.656 -2.783 2.994 1.00 0.00 C ATOM 1367 C GLY B 14 -4.607 -2.025 2.188 1.00 0.00 C ATOM 1368 O GLY B 14 -3.673 -1.457 2.749 1.00 0.00 O ATOM 0 H GLY B 14 -7.646 -3.240 2.546 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -5.550 -2.542 4.052 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -5.492 -3.856 2.893 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.771 -2.045 0.866 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.833 -1.389 -0.049 1.00 0.00 C ATOM 1374 C ARG B 15 -3.694 0.094 0.288 1.00 0.00 C ATOM 1375 O ARG B 15 -4.673 0.843 0.277 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.371 -1.521 -1.488 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.898 -1.383 -1.462 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.358 -0.405 -2.538 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.425 -0.984 -3.354 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.573 -1.400 -2.818 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.762 -1.317 -1.529 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.509 -1.893 -3.580 1.00 0.00 N ATOM 0 H ARG B 15 -5.550 -2.511 0.401 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.857 -1.865 0.047 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -3.934 -0.753 -2.126 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -4.087 -2.485 -1.910 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.361 -2.356 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -6.222 -1.035 -0.481 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.711 0.514 -2.071 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.515 -0.136 -3.174 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.287 -1.072 -4.361 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -8.031 -0.933 -0.930 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.641 -1.636 -1.121 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.364 -1.961 -4.587 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.387 -2.211 -3.169 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.458 0.503 0.593 1.00 0.00 N ATOM 1397 CA GLY B 16 -2.173 1.891 0.941 1.00 0.00 C ATOM 1398 C GLY B 16 -0.964 1.998 1.871 1.00 0.00 C ATOM 1399 O GLY B 16 -0.069 2.807 1.633 1.00 0.00 O ATOM 0 H GLY B 16 -1.643 -0.110 0.605 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.987 2.464 0.033 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -3.045 2.333 1.423 1.00 0.00 H new ATOM 1403 N GLN B 17 -0.959 1.184 2.931 1.00 0.00 N ATOM 1404 CA GLN B 17 0.132 1.191 3.920 1.00 0.00 C ATOM 1405 C GLN B 17 1.475 1.590 3.299 1.00 0.00 C ATOM 1406 O GLN B 17 1.974 2.688 3.545 1.00 0.00 O ATOM 1407 CB GLN B 17 0.263 -0.192 4.570 1.00 0.00 C ATOM 1408 CG GLN B 17 -0.985 -0.504 5.404 1.00 0.00 C ATOM 1409 CD GLN B 17 -1.140 0.519 6.525 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -0.476 0.416 7.557 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -1.981 1.509 6.385 1.00 0.00 N ATOM 0 H GLN B 17 -1.698 0.510 3.130 1.00 0.00 H new ATOM 0 HA GLN B 17 -0.123 1.936 4.673 1.00 0.00 H new ATOM 0 HB2 GLN B 17 0.395 -0.953 3.801 1.00 0.00 H new ATOM 0 HB3 GLN B 17 1.150 -0.222 5.203 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -1.869 -0.492 4.767 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -0.909 -1.507 5.825 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -2.531 1.594 5.530 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -2.088 2.197 7.131 1.00 0.00 H new