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 -2.382 13.368 -5.678 1.00 0.00 N ATOM 1185 CA PRO B 2 -1.519 14.222 -4.807 1.00 0.00 C ATOM 1186 C PRO B 2 -0.729 15.250 -5.616 1.00 0.00 C ATOM 1187 O PRO B 2 -0.110 14.913 -6.627 1.00 0.00 O ATOM 1188 CB PRO B 2 -0.581 13.223 -4.128 1.00 0.00 C ATOM 1189 CG PRO B 2 -1.311 11.921 -4.136 1.00 0.00 C ATOM 1190 CD PRO B 2 -2.233 11.938 -5.356 1.00 0.00 C ATOM 0 HA PRO B 2 -2.105 14.807 -4.098 1.00 0.00 H new ATOM 0 HB2 PRO B 2 0.365 13.146 -4.664 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -0.346 13.535 -3.110 1.00 0.00 H new ATOM 0 HG2 PRO B 2 -0.612 11.086 -4.191 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -1.886 11.795 -3.219 1.00 0.00 H new ATOM 0 HD2 PRO B 2 -1.800 11.385 -6.190 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -3.196 11.478 -5.134 1.00 0.00 H new ATOM 1198 N ARG B 3 -0.762 16.504 -5.168 1.00 0.00 N ATOM 1199 CA ARG B 3 -0.051 17.578 -5.863 1.00 0.00 C ATOM 1200 C ARG B 3 1.305 17.862 -5.214 1.00 0.00 C ATOM 1201 O ARG B 3 2.200 18.413 -5.857 1.00 0.00 O ATOM 1202 CB ARG B 3 -0.895 18.856 -5.845 1.00 0.00 C ATOM 1203 CG ARG B 3 -2.073 18.708 -6.813 1.00 0.00 C ATOM 1204 CD ARG B 3 -2.918 19.985 -6.789 1.00 0.00 C ATOM 1205 NE ARG B 3 -2.149 21.114 -7.308 1.00 0.00 N ATOM 1206 CZ ARG B 3 -1.987 21.302 -8.617 1.00 0.00 C ATOM 1207 NH1 ARG B 3 -2.522 20.469 -9.469 1.00 0.00 N ATOM 1208 NH2 ARG B 3 -1.295 22.321 -9.049 1.00 0.00 N ATOM 0 H ARG B 3 -1.269 16.801 -4.334 1.00 0.00 H new ATOM 0 HA ARG B 3 0.119 17.255 -6.890 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -1.262 19.047 -4.837 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -0.283 19.712 -6.129 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -1.707 18.521 -7.822 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -2.683 17.850 -6.531 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -3.818 19.844 -7.387 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -3.242 20.195 -5.770 1.00 0.00 H new ATOM 0 HE ARG B 3 -1.727 21.773 -6.654 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -3.065 19.674 -9.132 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -2.397 20.614 -10.471 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -0.878 22.973 -8.384 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -1.171 22.465 -10.051 1.00 0.00 H new ATOM 1222 N ARG B 4 1.453 17.494 -3.941 1.00 0.00 N ATOM 1223 CA ARG B 4 2.710 17.733 -3.230 1.00 0.00 C ATOM 1224 C ARG B 4 3.769 16.705 -3.624 1.00 0.00 C ATOM 1225 O ARG B 4 4.875 17.071 -4.023 1.00 0.00 O ATOM 1226 CB ARG B 4 2.476 17.674 -1.717 1.00 0.00 C ATOM 1227 CG ARG B 4 1.968 19.033 -1.227 1.00 0.00 C ATOM 1228 CD ARG B 4 1.578 18.934 0.248 1.00 0.00 C ATOM 1229 NE ARG B 4 0.977 20.187 0.699 1.00 0.00 N ATOM 1230 CZ ARG B 4 -0.259 20.534 0.339 1.00 0.00 C ATOM 1231 NH1 ARG B 4 -0.960 19.751 -0.435 1.00 0.00 N ATOM 1232 NH2 ARG B 4 -0.767 21.660 0.759 1.00 0.00 N ATOM 0 H ARG B 4 0.730 17.036 -3.387 1.00 0.00 H new ATOM 0 HA ARG B 4 3.070 18.724 -3.506 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.751 16.895 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG B 4 3.402 17.413 -1.205 1.00 0.00 H new ATOM 0 HG2 ARG B 4 2.741 19.790 -1.359 1.00 0.00 H new ATOM 0 HG3 ARG B 4 1.109 19.347 -1.820 1.00 0.00 H new ATOM 0 HD2 ARG B 4 0.875 18.113 0.391 1.00 0.00 H new ATOM 0 HD3 ARG B 4 2.458 18.708 0.850 1.00 0.00 H new ATOM 0 HE ARG B 4 1.514 20.810 1.302 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -0.562 18.872 -0.766 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -1.905 20.018 -0.709 1.00 0.00 H new ATOM 0 HH21 ARG B 4 -0.219 22.273 1.362 1.00 0.00 H new ATOM 0 HH22 ARG B 4 -1.712 21.927 0.484 1.00 0.00 H new ATOM 1246 N GLY B 5 3.426 15.423 -3.507 1.00 0.00 N ATOM 1247 CA GLY B 5 4.363 14.357 -3.855 1.00 0.00 C ATOM 1248 C GLY B 5 4.388 13.271 -2.781 1.00 0.00 C ATOM 1249 O GLY B 5 4.695 12.113 -3.069 1.00 0.00 O ATOM 0 H GLY B 5 2.516 15.100 -3.178 1.00 0.00 H new ATOM 0 HA2 GLY B 5 4.080 13.919 -4.812 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.363 14.774 -3.978 1.00 0.00 H new ATOM 1253 N ASP B 6 4.062 13.649 -1.543 1.00 0.00 N ATOM 1254 CA ASP B 6 4.051 12.690 -0.439 1.00 0.00 C ATOM 1255 C ASP B 6 3.104 11.537 -0.755 1.00 0.00 C ATOM 1256 O ASP B 6 3.466 10.368 -0.617 1.00 0.00 O ATOM 1257 CB ASP B 6 3.606 13.379 0.855 1.00 0.00 C ATOM 1258 CG ASP B 6 4.556 14.526 1.191 1.00 0.00 C ATOM 1259 OD1 ASP B 6 4.302 15.632 0.740 1.00 0.00 O ATOM 1260 OD2 ASP B 6 5.525 14.283 1.892 1.00 0.00 O ATOM 0 H ASP B 6 3.805 14.601 -1.283 1.00 0.00 H new ATOM 0 HA ASP B 6 5.060 12.300 -0.308 1.00 0.00 H new ATOM 0 HB2 ASP B 6 2.590 13.758 0.744 1.00 0.00 H new ATOM 0 HB3 ASP B 6 3.589 12.659 1.673 1.00 0.00 H new ATOM 1265 N GLY B 7 1.895 11.879 -1.193 1.00 0.00 N ATOM 1266 CA GLY B 7 0.901 10.873 -1.545 1.00 0.00 C ATOM 1267 C GLY B 7 0.285 10.231 -0.306 1.00 0.00 C ATOM 1268 O GLY B 7 0.958 9.511 0.433 1.00 0.00 O ATOM 0 H GLY B 7 1.582 12.843 -1.312 1.00 0.00 H new ATOM 0 HA2 GLY B 7 0.116 11.332 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY B 7 1.365 10.103 -2.161 1.00 0.00 H new ATOM 1272 N ARG B 8 -1.003 10.491 -0.097 1.00 0.00 N ATOM 1273 CA ARG B 8 -1.724 9.932 1.041 1.00 0.00 C ATOM 1274 C ARG B 8 -2.022 8.454 0.802 1.00 0.00 C ATOM 1275 O ARG B 8 -1.982 7.987 -0.337 1.00 0.00 O ATOM 1276 CB ARG B 8 -3.046 10.693 1.225 1.00 0.00 C ATOM 1277 CG ARG B 8 -3.659 10.367 2.591 1.00 0.00 C ATOM 1278 CD ARG B 8 -5.047 9.740 2.429 1.00 0.00 C ATOM 1279 NE ARG B 8 -5.158 8.526 3.239 1.00 0.00 N ATOM 1280 CZ ARG B 8 -4.857 8.511 4.541 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -4.453 9.604 5.133 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -4.968 7.405 5.223 1.00 0.00 N ATOM 0 H ARG B 8 -1.569 11.086 -0.702 1.00 0.00 H new ATOM 0 HA ARG B 8 -1.109 10.030 1.936 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -2.871 11.766 1.144 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -3.743 10.423 0.432 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -3.007 9.682 3.133 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -3.733 11.276 3.188 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -5.813 10.455 2.728 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.225 9.502 1.380 1.00 0.00 H new ATOM 0 HE ARG B 8 -5.475 7.664 2.796 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -4.367 10.470 4.601 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -4.224 9.591 6.127 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.284 6.552 4.763 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.738 7.393 6.217 1.00 0.00 H new ATOM 1296 N ARG B 9 -2.343 7.721 1.870 1.00 0.00 N ATOM 1297 CA ARG B 9 -2.665 6.317 1.732 1.00 0.00 C ATOM 1298 C ARG B 9 -3.999 6.208 1.018 1.00 0.00 C ATOM 1299 O ARG B 9 -4.988 6.824 1.413 1.00 0.00 O ATOM 1300 CB ARG B 9 -2.763 5.648 3.112 1.00 0.00 C ATOM 1301 CG ARG B 9 -1.651 6.172 4.029 1.00 0.00 C ATOM 1302 CD ARG B 9 -1.305 5.111 5.076 1.00 0.00 C ATOM 1303 NE ARG B 9 0.012 5.372 5.650 1.00 0.00 N ATOM 1304 CZ ARG B 9 1.125 5.251 4.927 1.00 0.00 C ATOM 1305 NH1 ARG B 9 1.054 4.892 3.674 1.00 0.00 N ATOM 1306 NH2 ARG B 9 2.286 5.490 5.470 1.00 0.00 N ATOM 0 H ARG B 9 -2.384 8.079 2.824 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.882 5.814 1.164 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.738 5.852 3.556 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -2.680 4.566 3.008 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -0.767 6.419 3.441 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.973 7.090 4.520 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.058 5.109 5.864 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.320 4.122 4.619 1.00 0.00 H new ATOM 0 HE ARG B 9 0.082 5.654 6.628 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.146 4.704 3.248 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.906 4.800 3.121 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.343 5.770 6.449 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.137 5.397 4.916 1.00 0.00 H new ATOM 1320 N ARG B 10 -4.004 5.444 -0.053 1.00 0.00 N ATOM 1321 CA ARG B 10 -5.211 5.277 -0.857 1.00 0.00 C ATOM 1322 C ARG B 10 -6.306 4.592 -0.053 1.00 0.00 C ATOM 1323 O ARG B 10 -6.027 3.788 0.838 1.00 0.00 O ATOM 1324 CB ARG B 10 -4.947 4.440 -2.120 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.549 4.704 -2.704 1.00 0.00 C ATOM 1326 CD ARG B 10 -2.817 3.365 -2.877 1.00 0.00 C ATOM 1327 NE ARG B 10 -1.843 3.445 -3.971 1.00 0.00 N ATOM 1328 CZ ARG B 10 -0.544 3.623 -3.763 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.088 3.756 -2.546 1.00 0.00 N ATOM 1330 NH2 ARG B 10 0.277 3.669 -4.778 1.00 0.00 N ATOM 0 H ARG B 10 -3.193 4.927 -0.392 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.528 6.278 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -5.046 3.381 -1.881 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.703 4.669 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -3.632 5.214 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -2.983 5.360 -2.043 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.309 3.100 -1.950 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -3.538 2.574 -3.083 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.178 3.360 -4.931 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -0.730 3.723 -1.754 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.910 3.893 -2.388 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.080 3.568 -5.728 1.00 0.00 H new ATOM 0 HH22 ARG B 10 1.275 3.806 -4.621 1.00 0.00 H new ATOM 1344 N GLY B 11 -7.555 4.900 -0.393 1.00 0.00 N ATOM 1345 CA GLY B 11 -8.693 4.291 0.278 1.00 0.00 C ATOM 1346 C GLY B 11 -8.822 2.841 -0.164 1.00 0.00 C ATOM 1347 O GLY B 11 -7.879 2.062 -0.026 1.00 0.00 O ATOM 0 H GLY B 11 -7.801 5.565 -1.126 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.563 4.343 1.359 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.605 4.838 0.040 1.00 0.00 H new ATOM 1351 N GLY B 12 -9.982 2.487 -0.716 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.208 1.124 -1.193 1.00 0.00 C ATOM 1353 C GLY B 12 -10.086 0.123 -0.060 1.00 0.00 C ATOM 1354 O GLY B 12 -11.089 -0.388 0.438 1.00 0.00 O ATOM 0 H GLY B 12 -10.773 3.119 -0.843 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.199 1.052 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -9.486 0.884 -1.974 1.00 0.00 H new ATOM 1358 N GLY B 13 -8.850 -0.163 0.343 1.00 0.00 N ATOM 1359 CA GLY B 13 -8.628 -1.117 1.418 1.00 0.00 C ATOM 1360 C GLY B 13 -7.217 -1.018 1.962 1.00 0.00 C ATOM 1361 O GLY B 13 -6.580 0.034 1.887 1.00 0.00 O ATOM 0 H GLY B 13 -8.003 0.246 -0.052 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -9.343 -0.936 2.221 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.809 -2.128 1.053 1.00 0.00 H new ATOM 1365 N GLY B 14 -6.734 -2.138 2.491 1.00 0.00 N ATOM 1366 CA GLY B 14 -5.385 -2.219 3.030 1.00 0.00 C ATOM 1367 C GLY B 14 -4.425 -1.407 2.174 1.00 0.00 C ATOM 1368 O GLY B 14 -3.609 -0.641 2.689 1.00 0.00 O ATOM 0 H GLY B 14 -7.263 -3.007 2.557 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -5.373 -1.847 4.055 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -5.062 -3.259 3.064 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.520 -1.598 0.859 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.641 -0.898 -0.070 1.00 0.00 C ATOM 1374 C ARG B 15 -3.769 0.606 0.120 1.00 0.00 C ATOM 1375 O ARG B 15 -4.851 1.189 0.029 1.00 0.00 O ATOM 1376 CB ARG B 15 -3.950 -1.311 -1.521 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.437 -1.543 -1.737 1.00 0.00 C ATOM 1378 CD ARG B 15 -5.596 -1.804 -3.226 1.00 0.00 C ATOM 1379 NE ARG B 15 -6.939 -1.555 -3.781 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.090 -1.636 -3.109 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.095 -1.930 -1.837 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.215 -1.419 -3.731 1.00 0.00 N ATOM 0 H ARG B 15 -5.191 -2.226 0.418 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.608 -1.177 0.140 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -3.600 -0.535 -2.202 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -3.401 -2.220 -1.765 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -5.791 -2.391 -1.150 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -6.019 -0.675 -1.427 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -4.880 -1.182 -3.763 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.328 -2.842 -3.424 1.00 0.00 H new ATOM 0 HE ARG B 15 -6.994 -1.298 -4.767 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -7.215 -2.100 -1.349 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -8.979 -1.990 -1.331 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.212 -1.189 -4.725 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.098 -1.479 -3.224 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.620 1.195 0.442 1.00 0.00 N ATOM 1397 CA GLY B 16 -2.501 2.617 0.730 1.00 0.00 C ATOM 1398 C GLY B 16 -1.318 2.830 1.673 1.00 0.00 C ATOM 1399 O GLY B 16 -0.664 3.873 1.647 1.00 0.00 O ATOM 0 H GLY B 16 -1.736 0.690 0.510 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -2.354 3.178 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -3.419 2.988 1.186 1.00 0.00 H new ATOM 1403 N GLN B 17 -1.047 1.810 2.497 1.00 0.00 N ATOM 1404 CA GLN B 17 0.062 1.850 3.445 1.00 0.00 C ATOM 1405 C GLN B 17 1.383 2.106 2.718 1.00 0.00 C ATOM 1406 O GLN B 17 1.477 1.928 1.503 1.00 0.00 O ATOM 1407 CB GLN B 17 0.148 0.515 4.199 1.00 0.00 C ATOM 1408 CG GLN B 17 -1.176 0.234 4.920 1.00 0.00 C ATOM 1409 CD GLN B 17 -0.917 -0.548 6.204 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -1.209 -0.063 7.297 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -0.383 -1.738 6.137 1.00 0.00 N ATOM 0 H GLN B 17 -1.587 0.945 2.522 1.00 0.00 H new ATOM 0 HA GLN B 17 -0.116 2.662 4.150 1.00 0.00 H new ATOM 0 HB2 GLN B 17 0.370 -0.292 3.501 1.00 0.00 H new ATOM 0 HB3 GLN B 17 0.965 0.547 4.920 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -1.679 1.173 5.152 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -1.841 -0.332 4.268 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -0.142 -2.138 5.230 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -0.207 -2.267 6.991 1.00 0.00 H new