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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -2.056 12.190 -6.110 1.00 0.00 N ATOM 1185 CA PRO B 2 -0.995 12.798 -5.250 1.00 0.00 C ATOM 1186 C PRO B 2 0.047 13.543 -6.083 1.00 0.00 C ATOM 1187 O PRO B 2 0.632 12.981 -7.009 1.00 0.00 O ATOM 1188 CB PRO B 2 -0.365 11.606 -4.511 1.00 0.00 C ATOM 1189 CG PRO B 2 -0.830 10.382 -5.230 1.00 0.00 C ATOM 1190 CD PRO B 2 -2.157 10.741 -5.891 1.00 0.00 C ATOM 0 HA PRO B 2 -1.404 13.541 -4.565 1.00 0.00 H new ATOM 0 HB2 PRO B 2 0.723 11.673 -4.519 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -0.676 11.586 -3.466 1.00 0.00 H new ATOM 0 HG2 PRO B 2 -0.098 10.069 -5.975 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -0.955 9.550 -4.537 1.00 0.00 H new ATOM 0 HD2 PRO B 2 -2.296 10.203 -6.829 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -3.004 10.491 -5.252 1.00 0.00 H new ATOM 1198 N ARG B 3 0.260 14.816 -5.754 1.00 0.00 N ATOM 1199 CA ARG B 3 1.220 15.642 -6.488 1.00 0.00 C ATOM 1200 C ARG B 3 2.663 15.331 -6.081 1.00 0.00 C ATOM 1201 O ARG B 3 3.594 15.608 -6.839 1.00 0.00 O ATOM 1202 CB ARG B 3 0.931 17.125 -6.232 1.00 0.00 C ATOM 1203 CG ARG B 3 -0.375 17.527 -6.930 1.00 0.00 C ATOM 1204 CD ARG B 3 -1.495 17.687 -5.897 1.00 0.00 C ATOM 1205 NE ARG B 3 -1.435 19.013 -5.283 1.00 0.00 N ATOM 1206 CZ ARG B 3 -1.004 19.192 -4.033 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -0.615 18.174 -3.312 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -0.968 20.393 -3.524 1.00 0.00 N ATOM 0 H ARG B 3 -0.215 15.296 -4.990 1.00 0.00 H new ATOM 0 HA ARG B 3 1.109 15.415 -7.548 1.00 0.00 H new ATOM 0 HB2 ARG B 3 0.854 17.310 -5.161 1.00 0.00 H new ATOM 0 HB3 ARG B 3 1.755 17.735 -6.602 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -0.234 18.462 -7.473 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -0.652 16.771 -7.664 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -2.464 17.544 -6.376 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -1.403 16.919 -5.129 1.00 0.00 H new ATOM 0 HE ARG B 3 -1.731 19.824 -5.826 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -0.639 17.233 -3.704 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -0.287 18.321 -2.357 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -1.269 21.192 -4.081 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -0.639 20.532 -2.569 1.00 0.00 H new ATOM 1222 N ARG B 4 2.850 14.770 -4.885 1.00 0.00 N ATOM 1223 CA ARG B 4 4.201 14.451 -4.411 1.00 0.00 C ATOM 1224 C ARG B 4 4.786 13.242 -5.149 1.00 0.00 C ATOM 1225 O ARG B 4 5.894 13.316 -5.680 1.00 0.00 O ATOM 1226 CB ARG B 4 4.214 14.209 -2.890 1.00 0.00 C ATOM 1227 CG ARG B 4 3.178 13.149 -2.482 1.00 0.00 C ATOM 1228 CD ARG B 4 2.632 13.490 -1.090 1.00 0.00 C ATOM 1229 NE ARG B 4 2.432 12.277 -0.301 1.00 0.00 N ATOM 1230 CZ ARG B 4 3.461 11.538 0.116 1.00 0.00 C ATOM 1231 NH1 ARG B 4 4.684 11.889 -0.177 1.00 0.00 N ATOM 1232 NH2 ARG B 4 3.244 10.460 0.819 1.00 0.00 N ATOM 0 H ARG B 4 2.100 14.530 -4.237 1.00 0.00 H new ATOM 0 HA ARG B 4 4.830 15.314 -4.628 1.00 0.00 H new ATOM 0 HB2 ARG B 4 5.208 13.887 -2.580 1.00 0.00 H new ATOM 0 HB3 ARG B 4 4.005 15.144 -2.370 1.00 0.00 H new ATOM 0 HG2 ARG B 4 2.365 13.119 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG B 4 3.635 12.160 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG B 4 3.326 14.154 -0.575 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.688 14.027 -1.186 1.00 0.00 H new ATOM 0 HE ARG B 4 1.483 11.988 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG B 4 4.855 12.731 -0.727 1.00 0.00 H new ATOM 0 HH12 ARG B 4 5.468 11.321 0.144 1.00 0.00 H new ATOM 0 HH21 ARG B 4 2.289 10.184 1.048 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.029 9.893 1.139 1.00 0.00 H new ATOM 1246 N GLY B 5 4.046 12.136 -5.180 1.00 0.00 N ATOM 1247 CA GLY B 5 4.513 10.925 -5.856 1.00 0.00 C ATOM 1248 C GLY B 5 3.654 9.733 -5.454 1.00 0.00 C ATOM 1249 O GLY B 5 2.445 9.732 -5.688 1.00 0.00 O ATOM 0 H GLY B 5 3.126 12.052 -4.748 1.00 0.00 H new ATOM 0 HA2 GLY B 5 4.472 11.064 -6.936 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.555 10.735 -5.598 1.00 0.00 H new ATOM 1253 N ASP B 6 4.272 8.729 -4.823 1.00 0.00 N ATOM 1254 CA ASP B 6 3.520 7.560 -4.372 1.00 0.00 C ATOM 1255 C ASP B 6 2.311 8.041 -3.576 1.00 0.00 C ATOM 1256 O ASP B 6 1.224 7.465 -3.655 1.00 0.00 O ATOM 1257 CB ASP B 6 4.399 6.655 -3.499 1.00 0.00 C ATOM 1258 CG ASP B 6 3.826 5.240 -3.466 1.00 0.00 C ATOM 1259 OD1 ASP B 6 2.831 5.039 -2.786 1.00 0.00 O ATOM 1260 OD2 ASP B 6 4.388 4.376 -4.121 1.00 0.00 O ATOM 0 H ASP B 6 5.271 8.703 -4.617 1.00 0.00 H new ATOM 0 HA ASP B 6 3.194 6.980 -5.236 1.00 0.00 H new ATOM 0 HB2 ASP B 6 5.416 6.635 -3.891 1.00 0.00 H new ATOM 0 HB3 ASP B 6 4.456 7.056 -2.487 1.00 0.00 H new ATOM 1265 N GLY B 7 2.515 9.134 -2.840 1.00 0.00 N ATOM 1266 CA GLY B 7 1.454 9.745 -2.057 1.00 0.00 C ATOM 1267 C GLY B 7 1.049 8.900 -0.855 1.00 0.00 C ATOM 1268 O GLY B 7 1.553 7.797 -0.642 1.00 0.00 O ATOM 0 H GLY B 7 3.413 9.613 -2.773 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.781 10.726 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.584 9.904 -2.694 1.00 0.00 H new ATOM 1272 N ARG B 8 0.106 9.444 -0.093 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.433 8.780 1.087 1.00 0.00 C ATOM 1274 C ARG B 8 -1.095 7.475 0.700 1.00 0.00 C ATOM 1275 O ARG B 8 -1.396 7.248 -0.474 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.463 9.654 1.801 1.00 0.00 C ATOM 1277 CG ARG B 8 -2.637 9.974 0.872 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.901 10.171 1.715 1.00 0.00 C ATOM 1279 NE ARG B 8 -4.313 8.899 2.310 1.00 0.00 N ATOM 1280 CZ ARG B 8 -4.047 8.600 3.583 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -3.409 9.448 4.344 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -4.428 7.453 4.074 1.00 0.00 N ATOM 0 H ARG B 8 -0.306 10.359 -0.277 1.00 0.00 H new ATOM 0 HA ARG B 8 0.403 8.593 1.761 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.827 9.142 2.692 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -0.994 10.580 2.134 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -2.426 10.874 0.295 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -2.783 9.164 0.158 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -3.714 10.904 2.499 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -4.704 10.567 1.093 1.00 0.00 H new ATOM 0 HE ARG B 8 -4.817 8.223 1.736 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -3.110 10.347 3.966 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -3.210 9.211 5.316 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -4.928 6.787 3.485 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.226 7.222 5.047 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.325 6.613 1.682 1.00 0.00 N ATOM 1297 CA ARG B 9 -1.957 5.346 1.386 1.00 0.00 C ATOM 1298 C ARG B 9 -3.396 5.651 0.998 1.00 0.00 C ATOM 1299 O ARG B 9 -4.119 6.348 1.708 1.00 0.00 O ATOM 1300 CB ARG B 9 -1.908 4.445 2.636 1.00 0.00 C ATOM 1301 CG ARG B 9 -3.134 3.517 2.701 1.00 0.00 C ATOM 1302 CD ARG B 9 -4.029 3.921 3.876 1.00 0.00 C ATOM 1303 NE ARG B 9 -5.414 3.531 3.614 1.00 0.00 N ATOM 1304 CZ ARG B 9 -6.074 2.687 4.411 1.00 0.00 C ATOM 1305 NH1 ARG B 9 -5.497 2.175 5.465 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -7.309 2.370 4.135 1.00 0.00 N ATOM 0 H ARG B 9 -1.089 6.766 2.662 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.449 4.822 0.576 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.997 3.847 2.621 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.869 5.064 3.532 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.695 3.575 1.768 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.812 2.482 2.816 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.677 3.445 4.791 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.970 4.998 4.034 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.890 3.915 2.798 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -4.532 2.419 5.687 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -6.012 1.531 6.066 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -7.766 2.766 3.314 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -7.818 1.726 4.740 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.776 5.155 -0.169 1.00 0.00 N ATOM 1321 CA ARG B 10 -5.108 5.410 -0.709 1.00 0.00 C ATOM 1322 C ARG B 10 -6.183 4.776 0.155 1.00 0.00 C ATOM 1323 O ARG B 10 -5.951 3.764 0.818 1.00 0.00 O ATOM 1324 CB ARG B 10 -5.245 4.873 -2.141 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.935 5.039 -2.932 1.00 0.00 C ATOM 1326 CD ARG B 10 -3.397 3.651 -3.283 1.00 0.00 C ATOM 1327 NE ARG B 10 -2.401 3.711 -4.368 1.00 0.00 N ATOM 1328 CZ ARG B 10 -1.135 3.652 -4.132 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.663 3.589 -2.919 1.00 0.00 N ATOM 1330 NH2 ARG B 10 -0.303 3.666 -5.092 1.00 0.00 N ATOM 0 H ARG B 10 -3.184 4.574 -0.762 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.240 6.492 -0.717 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -5.522 3.819 -2.111 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -6.050 5.400 -2.653 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.112 5.617 -3.839 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.203 5.590 -2.341 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.945 3.201 -2.399 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -4.223 3.006 -3.582 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.722 3.802 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.301 3.585 -2.123 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.344 3.543 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.636 3.724 -6.054 1.00 0.00 H new ATOM 0 HH22 ARG B 10 0.698 3.619 -4.900 1.00 0.00 H new ATOM 1344 N GLY B 11 -7.372 5.373 0.122 1.00 0.00 N ATOM 1345 CA GLY B 11 -8.496 4.854 0.882 1.00 0.00 C ATOM 1346 C GLY B 11 -8.949 3.531 0.282 1.00 0.00 C ATOM 1347 O GLY B 11 -8.156 2.597 0.168 1.00 0.00 O ATOM 0 H GLY B 11 -7.577 6.212 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.210 4.713 1.924 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.317 5.570 0.871 1.00 0.00 H new ATOM 1351 N GLY B 12 -10.218 3.459 -0.112 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.754 2.241 -0.711 1.00 0.00 C ATOM 1353 C GLY B 12 -10.562 1.043 0.209 1.00 0.00 C ATOM 1354 O GLY B 12 -11.488 0.638 0.911 1.00 0.00 O ATOM 0 H GLY B 12 -10.889 4.223 -0.028 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.815 2.374 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -10.260 2.054 -1.664 1.00 0.00 H new ATOM 1358 N GLY B 13 -9.352 0.482 0.205 1.00 0.00 N ATOM 1359 CA GLY B 13 -9.062 -0.668 1.054 1.00 0.00 C ATOM 1360 C GLY B 13 -7.637 -0.625 1.577 1.00 0.00 C ATOM 1361 O GLY B 13 -6.911 0.349 1.371 1.00 0.00 O ATOM 0 H GLY B 13 -8.570 0.801 -0.368 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -9.758 -0.688 1.892 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -9.216 -1.587 0.489 1.00 0.00 H new ATOM 1365 N GLY B 14 -7.250 -1.708 2.242 1.00 0.00 N ATOM 1366 CA GLY B 14 -5.909 -1.850 2.792 1.00 0.00 C ATOM 1367 C GLY B 14 -4.862 -1.251 1.858 1.00 0.00 C ATOM 1368 O GLY B 14 -3.969 -0.525 2.294 1.00 0.00 O ATOM 0 H GLY B 14 -7.856 -2.510 2.414 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -5.858 -1.358 3.763 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -5.691 -2.905 2.958 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.971 -1.594 0.573 1.00 0.00 N ATOM 1373 CA ARG B 15 -4.020 -1.135 -0.442 1.00 0.00 C ATOM 1374 C ARG B 15 -3.752 0.362 -0.325 1.00 0.00 C ATOM 1375 O ARG B 15 -4.669 1.183 -0.381 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.582 -1.422 -1.844 1.00 0.00 C ATOM 1377 CG ARG B 15 -6.105 -1.231 -1.839 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.516 -0.313 -2.984 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.561 -0.921 -3.810 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.719 -1.333 -3.292 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.943 -1.238 -2.011 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.632 -1.840 -4.071 1.00 0.00 N ATOM 0 H ARG B 15 -5.713 -2.192 0.209 1.00 0.00 H new ATOM 0 HA ARG B 15 -3.085 -1.672 -0.283 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -4.124 -0.754 -2.574 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -4.334 -2.440 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.602 -2.196 -1.939 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -6.424 -0.805 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.874 0.635 -2.582 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.647 -0.089 -3.602 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.399 -1.033 -4.811 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -8.230 -0.846 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.832 -1.556 -1.624 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.460 -1.921 -5.073 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.519 -2.156 -3.679 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.471 0.693 -0.167 1.00 0.00 N ATOM 1397 CA GLY B 16 -2.040 2.078 -0.044 1.00 0.00 C ATOM 1398 C GLY B 16 -0.806 2.194 0.852 1.00 0.00 C ATOM 1399 O GLY B 16 0.079 3.010 0.592 1.00 0.00 O ATOM 0 H GLY B 16 -1.712 0.013 -0.121 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.815 2.481 -1.031 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.850 2.679 0.369 1.00 0.00 H new ATOM 1403 N GLN B 17 -0.757 1.380 1.909 1.00 0.00 N ATOM 1404 CA GLN B 17 0.375 1.411 2.840 1.00 0.00 C ATOM 1405 C GLN B 17 1.630 0.829 2.190 1.00 0.00 C ATOM 1406 O GLN B 17 1.934 -0.355 2.354 1.00 0.00 O ATOM 1407 CB GLN B 17 0.044 0.617 4.112 1.00 0.00 C ATOM 1408 CG GLN B 17 -1.296 1.081 4.692 1.00 0.00 C ATOM 1409 CD GLN B 17 -1.581 0.344 5.997 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -1.209 0.815 7.072 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -2.222 -0.793 5.968 1.00 0.00 N ATOM 0 H GLN B 17 -1.479 0.698 2.141 1.00 0.00 H new ATOM 0 HA GLN B 17 0.564 2.452 3.103 1.00 0.00 H new ATOM 0 HB2 GLN B 17 0.000 -0.448 3.884 1.00 0.00 H new ATOM 0 HB3 GLN B 17 0.835 0.753 4.850 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -1.272 2.156 4.869 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -2.096 0.893 3.976 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -2.530 -1.182 5.077 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -2.415 -1.292 6.836 1.00 0.00 H new