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= 0.343 K(o=0.34,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 0.694 9.209 -7.215 1.00 0.00 N ATOM 1185 CA PRO B 2 0.006 10.399 -6.631 1.00 0.00 C ATOM 1186 C PRO B 2 -0.302 11.455 -7.691 1.00 0.00 C ATOM 1187 O PRO B 2 0.249 11.415 -8.794 1.00 0.00 O ATOM 1188 CB PRO B 2 0.996 10.944 -5.588 1.00 0.00 C ATOM 1189 CG PRO B 2 2.141 9.979 -5.542 1.00 0.00 C ATOM 1190 CD PRO B 2 2.112 9.194 -6.848 1.00 0.00 C ATOM 0 HA PRO B 2 -0.958 10.133 -6.197 1.00 0.00 H new ATOM 0 HB2 PRO B 2 1.340 11.941 -5.864 1.00 0.00 H new ATOM 0 HB3 PRO B 2 0.521 11.030 -4.610 1.00 0.00 H new ATOM 0 HG2 PRO B 2 3.087 10.508 -5.431 1.00 0.00 H new ATOM 0 HG3 PRO B 2 2.047 9.309 -4.687 1.00 0.00 H new ATOM 0 HD2 PRO B 2 2.731 9.662 -7.613 1.00 0.00 H new ATOM 0 HD3 PRO B 2 2.483 8.178 -6.715 1.00 0.00 H new ATOM 1198 N ARG B 3 -1.177 12.399 -7.350 1.00 0.00 N ATOM 1199 CA ARG B 3 -1.543 13.465 -8.281 1.00 0.00 C ATOM 1200 C ARG B 3 -0.829 14.758 -7.911 1.00 0.00 C ATOM 1201 O ARG B 3 -0.657 15.648 -8.744 1.00 0.00 O ATOM 1202 CB ARG B 3 -3.060 13.695 -8.253 1.00 0.00 C ATOM 1203 CG ARG B 3 -3.783 12.377 -7.954 1.00 0.00 C ATOM 1204 CD ARG B 3 -5.277 12.531 -8.252 1.00 0.00 C ATOM 1205 NE ARG B 3 -5.611 11.877 -9.514 1.00 0.00 N ATOM 1206 CZ ARG B 3 -6.622 12.297 -10.272 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -7.343 13.318 -9.894 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -6.893 11.689 -11.394 1.00 0.00 N ATOM 0 H ARG B 3 -1.643 12.448 -6.444 1.00 0.00 H new ATOM 0 HA ARG B 3 -1.242 13.164 -9.284 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -3.310 14.437 -7.495 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -3.394 14.094 -9.211 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -3.362 11.574 -8.559 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -3.637 12.099 -6.910 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -5.863 12.096 -7.443 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -5.538 13.588 -8.302 1.00 0.00 H new ATOM 0 HE ARG B 3 -5.056 11.079 -9.823 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -7.132 13.795 -9.017 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -8.117 13.639 -10.475 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -6.330 10.892 -11.691 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -7.668 12.011 -11.974 1.00 0.00 H new ATOM 1222 N ARG B 4 -0.426 14.850 -6.647 1.00 0.00 N ATOM 1223 CA ARG B 4 0.259 16.031 -6.149 1.00 0.00 C ATOM 1224 C ARG B 4 1.776 15.847 -6.217 1.00 0.00 C ATOM 1225 O ARG B 4 2.483 16.678 -6.790 1.00 0.00 O ATOM 1226 CB ARG B 4 -0.184 16.288 -4.707 1.00 0.00 C ATOM 1227 CG ARG B 4 0.845 17.155 -3.990 1.00 0.00 C ATOM 1228 CD ARG B 4 0.170 17.947 -2.865 1.00 0.00 C ATOM 1229 NE ARG B 4 0.413 19.377 -3.032 1.00 0.00 N ATOM 1230 CZ ARG B 4 -0.286 20.104 -3.903 1.00 0.00 C ATOM 1231 NH1 ARG B 4 -1.214 19.541 -4.630 1.00 0.00 N ATOM 1232 NH2 ARG B 4 -0.045 21.380 -4.030 1.00 0.00 N ATOM 0 H ARG B 4 -0.564 14.118 -5.951 1.00 0.00 H new ATOM 0 HA ARG B 4 0.000 16.888 -6.771 1.00 0.00 H new ATOM 0 HB2 ARG B 4 -1.156 16.782 -4.699 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -0.303 15.341 -4.181 1.00 0.00 H new ATOM 0 HG2 ARG B 4 1.638 16.529 -3.580 1.00 0.00 H new ATOM 0 HG3 ARG B 4 1.313 17.839 -4.698 1.00 0.00 H new ATOM 0 HD2 ARG B 4 -0.902 17.751 -2.867 1.00 0.00 H new ATOM 0 HD3 ARG B 4 0.553 17.617 -1.899 1.00 0.00 H new ATOM 0 HE ARG B 4 1.134 19.829 -2.470 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -1.404 18.544 -4.531 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -1.748 20.099 -5.296 1.00 0.00 H new ATOM 0 HH21 ARG B 4 0.679 21.821 -3.463 1.00 0.00 H new ATOM 0 HH22 ARG B 4 -0.580 21.936 -4.697 1.00 0.00 H new ATOM 1246 N GLY B 5 2.270 14.755 -5.629 1.00 0.00 N ATOM 1247 CA GLY B 5 3.705 14.476 -5.632 1.00 0.00 C ATOM 1248 C GLY B 5 4.181 13.970 -4.269 1.00 0.00 C ATOM 1249 O GLY B 5 5.158 13.225 -4.185 1.00 0.00 O ATOM 0 H GLY B 5 1.702 14.056 -5.149 1.00 0.00 H new ATOM 0 HA2 GLY B 5 3.930 13.732 -6.396 1.00 0.00 H new ATOM 0 HA3 GLY B 5 4.252 15.381 -5.897 1.00 0.00 H new ATOM 1253 N ASP B 6 3.490 14.383 -3.204 1.00 0.00 N ATOM 1254 CA ASP B 6 3.856 13.966 -1.852 1.00 0.00 C ATOM 1255 C ASP B 6 3.848 12.444 -1.744 1.00 0.00 C ATOM 1256 O ASP B 6 4.841 11.836 -1.340 1.00 0.00 O ATOM 1257 CB ASP B 6 2.873 14.555 -0.835 1.00 0.00 C ATOM 1258 CG ASP B 6 3.194 16.025 -0.583 1.00 0.00 C ATOM 1259 OD1 ASP B 6 3.030 16.814 -1.498 1.00 0.00 O ATOM 1260 OD2 ASP B 6 3.599 16.341 0.525 1.00 0.00 O ATOM 0 H ASP B 6 2.680 15.001 -3.252 1.00 0.00 H new ATOM 0 HA ASP B 6 4.860 14.333 -1.639 1.00 0.00 H new ATOM 0 HB2 ASP B 6 1.853 14.456 -1.205 1.00 0.00 H new ATOM 0 HB3 ASP B 6 2.928 13.998 0.100 1.00 0.00 H new ATOM 1265 N GLY B 7 2.722 11.837 -2.111 1.00 0.00 N ATOM 1266 CA GLY B 7 2.590 10.385 -2.060 1.00 0.00 C ATOM 1267 C GLY B 7 1.820 9.942 -0.823 1.00 0.00 C ATOM 1268 O GLY B 7 2.355 9.238 0.035 1.00 0.00 O ATOM 0 H GLY B 7 1.892 12.326 -2.445 1.00 0.00 H new ATOM 0 HA2 GLY B 7 2.078 10.033 -2.955 1.00 0.00 H new ATOM 0 HA3 GLY B 7 3.579 9.928 -2.058 1.00 0.00 H new ATOM 1272 N ARG B 8 0.560 10.356 -0.742 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.288 9.996 0.390 1.00 0.00 C ATOM 1274 C ARG B 8 -0.737 8.541 0.286 1.00 0.00 C ATOM 1275 O ARG B 8 -0.836 7.990 -0.812 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.526 10.900 0.423 1.00 0.00 C ATOM 1277 CG ARG B 8 -2.172 10.841 1.812 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.694 10.716 1.694 1.00 0.00 C ATOM 1279 NE ARG B 8 -4.141 9.443 2.248 1.00 0.00 N ATOM 1280 CZ ARG B 8 -3.955 9.135 3.530 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -3.367 9.983 4.328 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -4.364 7.983 3.990 1.00 0.00 N ATOM 0 H ARG B 8 0.104 10.939 -1.444 1.00 0.00 H new ATOM 0 HA ARG B 8 0.291 10.126 1.304 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.245 11.926 0.185 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -2.241 10.581 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -1.774 9.992 2.368 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -1.918 11.739 2.376 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -4.175 11.539 2.222 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -3.992 10.790 0.648 1.00 0.00 H new ATOM 0 HE ARG B 8 -4.608 8.772 1.638 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -3.049 10.884 3.970 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -3.225 9.745 5.310 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -4.826 7.320 3.367 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.222 7.746 4.972 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.035 7.933 1.432 1.00 0.00 N ATOM 1297 CA ARG B 9 -1.503 6.562 1.458 1.00 0.00 C ATOM 1298 C ARG B 9 -2.904 6.526 0.865 1.00 0.00 C ATOM 1299 O ARG B 9 -3.784 7.268 1.289 1.00 0.00 O ATOM 1300 CB ARG B 9 -1.535 6.060 2.908 1.00 0.00 C ATOM 1301 CG ARG B 9 -1.553 4.529 2.938 1.00 0.00 C ATOM 1302 CD ARG B 9 -2.997 4.019 2.891 1.00 0.00 C ATOM 1303 NE ARG B 9 -3.273 3.160 4.041 1.00 0.00 N ATOM 1304 CZ ARG B 9 -4.377 2.417 4.103 1.00 0.00 C ATOM 1305 NH1 ARG B 9 -5.241 2.447 3.125 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -4.595 1.658 5.142 1.00 0.00 N ATOM 0 H ARG B 9 -0.959 8.372 2.349 1.00 0.00 H new ATOM 0 HA ARG B 9 -0.837 5.921 0.880 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.664 6.431 3.448 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -2.416 6.451 3.417 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -0.992 4.134 2.091 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.061 4.169 3.842 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.687 4.863 2.886 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.164 3.465 1.967 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.606 3.129 4.812 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -5.071 3.040 2.312 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -6.086 1.878 3.173 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -3.920 1.634 5.906 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -5.440 1.089 5.190 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.103 5.679 -0.128 1.00 0.00 N ATOM 1321 CA ARG B 10 -4.408 5.592 -0.776 1.00 0.00 C ATOM 1322 C ARG B 10 -5.451 5.058 0.189 1.00 0.00 C ATOM 1323 O ARG B 10 -5.174 4.152 0.973 1.00 0.00 O ATOM 1324 CB ARG B 10 -4.371 4.666 -1.993 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.149 4.949 -2.873 1.00 0.00 C ATOM 1326 CD ARG B 10 -2.801 3.658 -3.618 1.00 0.00 C ATOM 1327 NE ARG B 10 -1.994 3.924 -4.809 1.00 0.00 N ATOM 1328 CZ ARG B 10 -0.725 4.309 -4.731 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.165 4.484 -3.565 1.00 0.00 N ATOM 1330 NH2 ARG B 10 -0.038 4.514 -5.822 1.00 0.00 N ATOM 0 H ARG B 10 -2.393 5.049 -0.502 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.668 6.601 -1.095 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -4.350 3.628 -1.662 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.281 4.796 -2.579 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -3.364 5.751 -3.579 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -2.307 5.277 -2.264 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.257 2.988 -2.952 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -3.719 3.145 -3.907 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.420 3.810 -5.729 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -0.702 4.325 -2.712 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.809 4.780 -3.506 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.476 4.379 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG B 10 0.936 4.810 -5.763 1.00 0.00 H new ATOM 1344 N GLY B 11 -6.662 5.598 0.103 1.00 0.00 N ATOM 1345 CA GLY B 11 -7.745 5.132 0.953 1.00 0.00 C ATOM 1346 C GLY B 11 -8.151 3.733 0.516 1.00 0.00 C ATOM 1347 O GLY B 11 -7.312 2.836 0.444 1.00 0.00 O ATOM 0 H GLY B 11 -6.914 6.349 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -7.428 5.123 1.996 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -8.596 5.810 0.884 1.00 0.00 H new ATOM 1351 N GLY B 12 -9.430 3.554 0.201 1.00 0.00 N ATOM 1352 CA GLY B 12 -9.925 2.257 -0.253 1.00 0.00 C ATOM 1353 C GLY B 12 -9.553 1.142 0.718 1.00 0.00 C ATOM 1354 O GLY B 12 -10.362 0.750 1.560 1.00 0.00 O ATOM 0 H GLY B 12 -10.139 4.285 0.251 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.009 2.299 -0.362 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -9.514 2.035 -1.238 1.00 0.00 H new ATOM 1358 N GLY B 13 -8.326 0.628 0.597 1.00 0.00 N ATOM 1359 CA GLY B 13 -7.877 -0.443 1.481 1.00 0.00 C ATOM 1360 C GLY B 13 -6.364 -0.449 1.622 1.00 0.00 C ATOM 1361 O GLY B 13 -5.677 0.496 1.231 1.00 0.00 O ATOM 0 H GLY B 13 -7.639 0.932 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -8.335 -0.322 2.463 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.211 -1.404 1.090 1.00 0.00 H new ATOM 1365 N GLY B 14 -5.870 -1.558 2.150 1.00 0.00 N ATOM 1366 CA GLY B 14 -4.446 -1.789 2.330 1.00 0.00 C ATOM 1367 C GLY B 14 -3.642 -1.235 1.174 1.00 0.00 C ATOM 1368 O GLY B 14 -2.603 -0.611 1.373 1.00 0.00 O ATOM 0 H GLY B 14 -6.453 -2.331 2.469 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -4.116 -1.325 3.259 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -4.259 -2.859 2.424 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.091 -1.527 -0.042 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.351 -1.106 -1.223 1.00 0.00 C ATOM 1374 C ARG B 15 -3.161 0.401 -1.162 1.00 0.00 C ATOM 1375 O ARG B 15 -4.114 1.173 -1.049 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.158 -1.466 -2.486 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.660 -1.281 -2.214 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.249 -0.251 -3.177 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.347 -0.824 -3.956 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.465 -1.258 -3.379 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.600 -1.196 -2.081 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.429 -1.745 -4.111 1.00 0.00 N ATOM 0 H ARG B 15 -4.949 -2.045 -0.233 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.383 -1.606 -1.257 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -3.849 -0.834 -3.319 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -3.956 -2.497 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.177 -2.234 -2.328 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -5.813 -0.956 -1.185 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.609 0.612 -2.616 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.471 0.109 -3.850 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.253 -0.893 -4.969 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -7.848 -0.814 -1.508 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.458 -1.529 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.325 -1.793 -5.125 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.286 -2.078 -3.670 1.00 0.00 H new ATOM 1396 N GLY B 16 -1.882 0.779 -1.163 1.00 0.00 N ATOM 1397 CA GLY B 16 -1.474 2.168 -1.031 1.00 0.00 C ATOM 1398 C GLY B 16 -0.739 2.348 0.299 1.00 0.00 C ATOM 1399 O GLY B 16 0.071 3.263 0.453 1.00 0.00 O ATOM 0 H GLY B 16 -1.104 0.126 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -0.826 2.450 -1.860 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.345 2.822 -1.071 1.00 0.00 H new ATOM 1403 N GLN B 17 -1.039 1.450 1.250 1.00 0.00 N ATOM 1404 CA GLN B 17 -0.429 1.468 2.583 1.00 0.00 C ATOM 1405 C GLN B 17 1.028 1.926 2.530 1.00 0.00 C ATOM 1406 O GLN B 17 1.386 2.938 3.133 1.00 0.00 O ATOM 1407 CB GLN B 17 -0.507 0.066 3.213 1.00 0.00 C ATOM 1408 CG GLN B 17 -1.804 -0.074 4.015 1.00 0.00 C ATOM 1409 CD GLN B 17 -1.585 0.393 5.451 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -1.546 1.596 5.715 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -1.439 -0.490 6.402 1.00 0.00 N ATOM 0 H GLN B 17 -1.710 0.694 1.114 1.00 0.00 H new ATOM 0 HA GLN B 17 -0.985 2.180 3.193 1.00 0.00 H new ATOM 0 HB2 GLN B 17 -0.467 -0.695 2.434 1.00 0.00 H new ATOM 0 HB3 GLN B 17 0.352 -0.098 3.863 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -2.594 0.515 3.549 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -2.135 -1.113 4.008 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -1.471 -1.486 6.183 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -1.293 -0.184 7.364 1.00 0.00 H new