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= -0.61 K(o=-0.61,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -1.740 12.432 -5.403 1.00 0.00 N ATOM 1185 CA PRO B 2 -0.840 13.097 -4.414 1.00 0.00 C ATOM 1186 C PRO B 2 -0.196 14.364 -4.977 1.00 0.00 C ATOM 1187 O PRO B 2 0.380 14.347 -6.065 1.00 0.00 O ATOM 1188 CB PRO B 2 0.217 12.033 -4.114 1.00 0.00 C ATOM 1189 CG PRO B 2 -0.454 10.725 -4.373 1.00 0.00 C ATOM 1190 CD PRO B 2 -1.509 10.976 -5.452 1.00 0.00 C ATOM 0 HA PRO B 2 -1.381 13.428 -3.528 1.00 0.00 H new ATOM 0 HB2 PRO B 2 1.093 12.158 -4.751 1.00 0.00 H new ATOM 0 HB3 PRO B 2 0.561 12.101 -3.082 1.00 0.00 H new ATOM 0 HG2 PRO B 2 0.268 9.979 -4.705 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -0.915 10.340 -3.463 1.00 0.00 H new ATOM 0 HD2 PRO B 2 -1.156 10.662 -6.434 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -2.425 10.421 -5.250 1.00 0.00 H new ATOM 1198 N ARG B 3 -0.300 15.460 -4.227 1.00 0.00 N ATOM 1199 CA ARG B 3 0.271 16.736 -4.658 1.00 0.00 C ATOM 1200 C ARG B 3 1.725 16.875 -4.205 1.00 0.00 C ATOM 1201 O ARG B 3 2.487 17.654 -4.781 1.00 0.00 O ATOM 1202 CB ARG B 3 -0.535 17.902 -4.077 1.00 0.00 C ATOM 1203 CG ARG B 3 -2.038 17.628 -4.212 1.00 0.00 C ATOM 1204 CD ARG B 3 -2.835 18.781 -3.592 1.00 0.00 C ATOM 1205 NE ARG B 3 -2.031 19.500 -2.604 1.00 0.00 N ATOM 1206 CZ ARG B 3 -2.046 19.161 -1.314 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -2.788 18.167 -0.907 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -1.316 19.822 -0.459 1.00 0.00 N ATOM 0 H ARG B 3 -0.771 15.491 -3.323 1.00 0.00 H new ATOM 0 HA ARG B 3 0.232 16.759 -5.747 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -0.277 18.044 -3.028 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -0.278 18.825 -4.596 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -2.303 17.515 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -2.292 16.691 -3.717 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -3.156 19.468 -4.375 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -3.737 18.392 -3.119 1.00 0.00 H new ATOM 0 HE ARG B 3 -1.446 20.278 -2.908 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -3.357 17.648 -1.576 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -2.798 17.909 0.080 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -0.734 20.597 -0.777 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -1.327 19.564 0.528 1.00 0.00 H new ATOM 1222 N ARG B 4 2.102 16.134 -3.165 1.00 0.00 N ATOM 1223 CA ARG B 4 3.463 16.206 -2.640 1.00 0.00 C ATOM 1224 C ARG B 4 4.425 15.366 -3.474 1.00 0.00 C ATOM 1225 O ARG B 4 5.355 15.896 -4.082 1.00 0.00 O ATOM 1226 CB ARG B 4 3.485 15.725 -1.188 1.00 0.00 C ATOM 1227 CG ARG B 4 2.881 16.805 -0.286 1.00 0.00 C ATOM 1228 CD ARG B 4 2.383 16.178 1.019 1.00 0.00 C ATOM 1229 NE ARG B 4 3.452 15.418 1.666 1.00 0.00 N ATOM 1230 CZ ARG B 4 3.602 15.412 2.991 1.00 0.00 C ATOM 1231 NH1 ARG B 4 2.786 16.098 3.745 1.00 0.00 N ATOM 1232 NH2 ARG B 4 4.565 14.720 3.534 1.00 0.00 N ATOM 0 H ARG B 4 1.490 15.483 -2.673 1.00 0.00 H new ATOM 0 HA ARG B 4 3.789 17.245 -2.689 1.00 0.00 H new ATOM 0 HB2 ARG B 4 2.920 14.798 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG B 4 4.508 15.509 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG B 4 3.627 17.570 -0.070 1.00 0.00 H new ATOM 0 HG3 ARG B 4 2.057 17.300 -0.799 1.00 0.00 H new ATOM 0 HD2 ARG B 4 2.027 16.959 1.691 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.536 15.523 0.814 1.00 0.00 H new ATOM 0 HE ARG B 4 4.099 14.879 1.090 1.00 0.00 H new ATOM 0 HH11 ARG B 4 2.033 16.639 3.321 1.00 0.00 H new ATOM 0 HH12 ARG B 4 2.902 16.093 4.758 1.00 0.00 H new ATOM 0 HH21 ARG B 4 5.203 14.184 2.945 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.681 14.715 4.547 1.00 0.00 H new ATOM 1246 N GLY B 5 4.202 14.053 -3.490 1.00 0.00 N ATOM 1247 CA GLY B 5 5.063 13.150 -4.246 1.00 0.00 C ATOM 1248 C GLY B 5 5.262 11.836 -3.496 1.00 0.00 C ATOM 1249 O GLY B 5 5.348 10.772 -4.108 1.00 0.00 O ATOM 0 H GLY B 5 3.439 13.595 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY B 5 4.622 12.953 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY B 5 6.029 13.623 -4.422 1.00 0.00 H new ATOM 1253 N ASP B 6 5.326 11.918 -2.166 1.00 0.00 N ATOM 1254 CA ASP B 6 5.505 10.724 -1.342 1.00 0.00 C ATOM 1255 C ASP B 6 4.384 9.727 -1.619 1.00 0.00 C ATOM 1256 O ASP B 6 4.625 8.525 -1.742 1.00 0.00 O ATOM 1257 CB ASP B 6 5.512 11.097 0.146 1.00 0.00 C ATOM 1258 CG ASP B 6 4.271 11.917 0.495 1.00 0.00 C ATOM 1259 OD1 ASP B 6 4.328 13.127 0.359 1.00 0.00 O ATOM 1260 OD2 ASP B 6 3.282 11.322 0.891 1.00 0.00 O ATOM 0 H ASP B 6 5.257 12.790 -1.642 1.00 0.00 H new ATOM 0 HA ASP B 6 6.462 10.268 -1.594 1.00 0.00 H new ATOM 0 HB2 ASP B 6 5.541 10.193 0.754 1.00 0.00 H new ATOM 0 HB3 ASP B 6 6.411 11.668 0.380 1.00 0.00 H new ATOM 1265 N GLY B 7 3.161 10.241 -1.727 1.00 0.00 N ATOM 1266 CA GLY B 7 2.005 9.399 -2.003 1.00 0.00 C ATOM 1267 C GLY B 7 1.341 8.924 -0.717 1.00 0.00 C ATOM 1268 O GLY B 7 1.797 7.969 -0.085 1.00 0.00 O ATOM 0 H GLY B 7 2.948 11.233 -1.628 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.284 9.954 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY B 7 2.314 8.537 -2.594 1.00 0.00 H new ATOM 1272 N ARG B 8 0.252 9.591 -0.346 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.494 9.231 0.856 1.00 0.00 C ATOM 1274 C ARG B 8 -1.117 7.852 0.684 1.00 0.00 C ATOM 1275 O ARG B 8 -1.265 7.377 -0.444 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.612 10.255 1.083 1.00 0.00 C ATOM 1277 CG ARG B 8 -2.169 10.114 2.501 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.665 9.814 2.470 1.00 0.00 C ATOM 1279 NE ARG B 8 -4.203 9.900 3.822 1.00 0.00 N ATOM 1280 CZ ARG B 8 -4.158 8.866 4.659 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -3.634 7.736 4.273 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -4.639 8.982 5.865 1.00 0.00 N ATOM 0 H ARG B 8 -0.133 10.383 -0.860 1.00 0.00 H new ATOM 0 HA ARG B 8 0.185 9.221 1.709 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.228 11.264 0.933 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -2.408 10.105 0.354 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -1.644 9.315 3.024 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -1.990 11.033 3.060 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -4.176 10.522 1.818 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -3.839 8.819 2.060 1.00 0.00 H new ATOM 0 HE ARG B 8 -4.625 10.775 4.135 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -3.258 7.644 3.329 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -3.600 6.944 4.915 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.050 9.865 6.167 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.604 8.190 6.506 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.513 7.215 1.787 1.00 0.00 N ATOM 1297 CA ARG B 9 -2.138 5.920 1.680 1.00 0.00 C ATOM 1298 C ARG B 9 -3.507 6.127 1.055 1.00 0.00 C ATOM 1299 O ARG B 9 -4.312 6.932 1.513 1.00 0.00 O ATOM 1300 CB ARG B 9 -2.266 5.271 3.072 1.00 0.00 C ATOM 1301 CG ARG B 9 -3.598 4.515 3.197 1.00 0.00 C ATOM 1302 CD ARG B 9 -3.758 3.985 4.625 1.00 0.00 C ATOM 1303 NE ARG B 9 -5.166 3.708 4.904 1.00 0.00 N ATOM 1304 CZ ARG B 9 -5.786 2.658 4.371 1.00 0.00 C ATOM 1305 NH1 ARG B 9 -5.138 1.847 3.579 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -7.044 2.437 4.639 1.00 0.00 N ATOM 0 H ARG B 9 -1.411 7.573 2.737 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.538 5.251 1.063 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.435 4.585 3.237 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -2.203 6.038 3.844 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -4.428 5.177 2.949 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -3.626 3.689 2.487 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.169 3.077 4.752 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.375 4.716 5.337 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.685 4.333 5.521 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -4.155 2.018 3.368 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -5.615 1.043 3.171 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -7.552 3.069 5.257 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -7.519 1.632 4.230 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.736 5.403 -0.008 1.00 0.00 N ATOM 1321 CA ARG B 10 -4.983 5.500 -0.746 1.00 0.00 C ATOM 1322 C ARG B 10 -6.162 5.047 0.089 1.00 0.00 C ATOM 1323 O ARG B 10 -6.022 4.195 0.969 1.00 0.00 O ATOM 1324 CB ARG B 10 -4.921 4.626 -1.990 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.664 4.932 -2.799 1.00 0.00 C ATOM 1326 CD ARG B 10 -3.851 4.290 -4.167 1.00 0.00 C ATOM 1327 NE ARG B 10 -2.611 4.039 -4.937 1.00 0.00 N ATOM 1328 CZ ARG B 10 -1.393 4.542 -4.686 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -1.197 5.334 -3.666 1.00 0.00 N ATOM 1330 NH2 ARG B 10 -0.395 4.239 -5.469 1.00 0.00 N ATOM 0 H ARG B 10 -3.072 4.730 -0.391 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.117 6.548 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -4.928 3.574 -1.703 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.805 4.795 -2.604 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -3.518 6.008 -2.894 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -2.779 4.533 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -4.372 3.342 -4.034 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -4.502 4.931 -4.762 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.692 3.419 -5.743 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.974 5.576 -3.051 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -0.267 5.711 -3.484 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.543 3.622 -6.268 1.00 0.00 H new ATOM 0 HH22 ARG B 10 0.533 4.619 -5.283 1.00 0.00 H new ATOM 1344 N GLY B 11 -7.334 5.592 -0.224 1.00 0.00 N ATOM 1345 CA GLY B 11 -8.545 5.199 0.471 1.00 0.00 C ATOM 1346 C GLY B 11 -8.851 3.748 0.124 1.00 0.00 C ATOM 1347 O GLY B 11 -7.934 2.941 0.001 1.00 0.00 O ATOM 0 H GLY B 11 -7.466 6.299 -0.947 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.418 5.312 1.548 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.375 5.842 0.179 1.00 0.00 H new ATOM 1351 N GLY B 12 -10.126 3.419 -0.054 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.505 2.053 -0.400 1.00 0.00 C ATOM 1353 C GLY B 12 -9.909 1.053 0.587 1.00 0.00 C ATOM 1354 O GLY B 12 -10.598 0.586 1.495 1.00 0.00 O ATOM 0 H GLY B 12 -10.906 4.070 0.034 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.591 1.963 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -10.163 1.821 -1.409 1.00 0.00 H new ATOM 1358 N GLY B 13 -8.625 0.729 0.412 1.00 0.00 N ATOM 1359 CA GLY B 13 -7.965 -0.212 1.309 1.00 0.00 C ATOM 1360 C GLY B 13 -6.454 -0.013 1.339 1.00 0.00 C ATOM 1361 O GLY B 13 -5.909 0.900 0.716 1.00 0.00 O ATOM 0 H GLY B 13 -8.033 1.100 -0.331 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -8.366 -0.094 2.316 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.190 -1.231 0.994 1.00 0.00 H new ATOM 1365 N GLY B 14 -5.804 -0.924 2.048 1.00 0.00 N ATOM 1366 CA GLY B 14 -4.352 -0.969 2.181 1.00 0.00 C ATOM 1367 C GLY B 14 -3.653 -0.595 0.889 1.00 0.00 C ATOM 1368 O GLY B 14 -2.671 0.138 0.895 1.00 0.00 O ATOM 0 H GLY B 14 -6.279 -1.669 2.558 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -4.039 -0.289 2.973 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -4.046 -1.971 2.482 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.113 -1.177 -0.210 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.460 -0.977 -1.497 1.00 0.00 C ATOM 1374 C ARG B 15 -3.310 0.505 -1.768 1.00 0.00 C ATOM 1375 O ARG B 15 -4.239 1.295 -1.600 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.363 -1.556 -2.597 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.829 -1.230 -2.260 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.386 -0.212 -3.250 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.487 -0.786 -4.020 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.625 -1.162 -3.438 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.771 -1.041 -2.146 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.595 -1.656 -4.158 1.00 0.00 N ATOM 0 H ARG B 15 -4.930 -1.787 -0.237 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.484 -1.461 -1.485 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -4.096 -1.133 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -4.224 -2.635 -2.670 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.427 -2.141 -2.289 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -5.897 -0.836 -1.246 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.733 0.671 -2.714 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.596 0.115 -3.925 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.382 -0.902 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -8.013 -0.658 -1.581 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.643 -1.329 -1.702 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.482 -1.754 -5.167 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.466 -1.944 -3.712 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.081 0.864 -2.132 1.00 0.00 N ATOM 1397 CA GLY B 16 -1.727 2.245 -2.366 1.00 0.00 C ATOM 1398 C GLY B 16 -1.204 2.865 -1.064 1.00 0.00 C ATOM 1399 O GLY B 16 -0.990 4.074 -0.982 1.00 0.00 O ATOM 0 H GLY B 16 -1.315 0.205 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -0.966 2.310 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.595 2.799 -2.722 1.00 0.00 H new ATOM 1403 N GLN B 17 -1.002 2.013 -0.043 1.00 0.00 N ATOM 1404 CA GLN B 17 -0.508 2.470 1.258 1.00 0.00 C ATOM 1405 C GLN B 17 0.868 3.118 1.109 1.00 0.00 C ATOM 1406 O GLN B 17 1.783 2.525 0.536 1.00 0.00 O ATOM 1407 CB GLN B 17 -0.426 1.290 2.252 1.00 0.00 C ATOM 1408 CG GLN B 17 -1.222 1.614 3.517 1.00 0.00 C ATOM 1409 CD GLN B 17 -0.339 2.342 4.527 1.00 0.00 C ATOM 1410 OE1 GLN B 17 0.272 3.360 4.201 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -0.234 1.879 5.744 1.00 0.00 N ATOM 0 H GLN B 17 -1.174 1.009 -0.098 1.00 0.00 H new ATOM 0 HA GLN B 17 -1.208 3.210 1.647 1.00 0.00 H new ATOM 0 HB2 GLN B 17 -0.818 0.385 1.788 1.00 0.00 H new ATOM 0 HB3 GLN B 17 0.615 1.092 2.508 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -2.083 2.233 3.264 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -1.608 0.695 3.957 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -0.740 1.036 6.014 1.00 0.00 H new ATOM 0 HE22 GLN B 17 0.354 2.361 6.424 1.00 0.00 H new