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= -0.147 X(o=-0.15,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1184 N PRO B 2 -2.799 11.946 -7.559 1.00 0.00 N ATOM 1185 CA PRO B 2 -1.488 12.227 -6.896 1.00 0.00 C ATOM 1186 C PRO B 2 -0.754 13.396 -7.552 1.00 0.00 C ATOM 1187 O PRO B 2 -0.273 13.283 -8.679 1.00 0.00 O ATOM 1188 CB PRO B 2 -0.705 10.921 -7.056 1.00 0.00 C ATOM 1189 CG PRO B 2 -1.313 10.233 -8.231 1.00 0.00 C ATOM 1190 CD PRO B 2 -2.780 10.657 -8.275 1.00 0.00 C ATOM 0 HA PRO B 2 -1.611 12.521 -5.854 1.00 0.00 H new ATOM 0 HB2 PRO B 2 0.355 11.116 -7.221 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -0.780 10.306 -6.159 1.00 0.00 H new ATOM 0 HG2 PRO B 2 -0.801 10.513 -9.152 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -1.225 9.151 -8.134 1.00 0.00 H new ATOM 0 HD2 PRO B 2 -3.134 10.764 -9.300 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -3.423 9.922 -7.791 1.00 0.00 H new ATOM 1198 N ARG B 3 -0.679 14.517 -6.834 1.00 0.00 N ATOM 1199 CA ARG B 3 -0.007 15.710 -7.353 1.00 0.00 C ATOM 1200 C ARG B 3 1.380 15.877 -6.729 1.00 0.00 C ATOM 1201 O ARG B 3 2.249 16.537 -7.301 1.00 0.00 O ATOM 1202 CB ARG B 3 -0.853 16.961 -7.071 1.00 0.00 C ATOM 1203 CG ARG B 3 -1.126 17.087 -5.565 1.00 0.00 C ATOM 1204 CD ARG B 3 -0.725 18.484 -5.083 1.00 0.00 C ATOM 1205 NE ARG B 3 0.687 18.503 -4.707 1.00 0.00 N ATOM 1206 CZ ARG B 3 1.082 18.198 -3.471 1.00 0.00 C ATOM 1207 NH1 ARG B 3 0.201 17.872 -2.564 1.00 0.00 N ATOM 1208 NH2 ARG B 3 2.350 18.225 -3.166 1.00 0.00 N ATOM 0 H ARG B 3 -1.072 14.625 -5.899 1.00 0.00 H new ATOM 0 HA ARG B 3 0.110 15.586 -8.430 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -0.333 17.849 -7.429 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -1.795 16.902 -7.615 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -2.182 16.911 -5.361 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -0.565 16.328 -5.019 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -0.909 19.215 -5.870 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -1.340 18.773 -4.230 1.00 0.00 H new ATOM 0 HE ARG B 3 1.386 18.755 -5.406 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -0.791 17.850 -2.801 1.00 0.00 H new ATOM 0 HH12 ARG B 3 0.505 17.639 -1.619 1.00 0.00 H new ATOM 0 HH21 ARG B 3 3.039 18.480 -3.873 1.00 0.00 H new ATOM 0 HH22 ARG B 3 2.652 17.992 -2.220 1.00 0.00 H new ATOM 1222 N ARG B 4 1.581 15.275 -5.559 1.00 0.00 N ATOM 1223 CA ARG B 4 2.865 15.366 -4.869 1.00 0.00 C ATOM 1224 C ARG B 4 3.937 14.580 -5.629 1.00 0.00 C ATOM 1225 O ARG B 4 5.042 15.076 -5.847 1.00 0.00 O ATOM 1226 CB ARG B 4 2.717 14.830 -3.433 1.00 0.00 C ATOM 1227 CG ARG B 4 3.951 14.011 -3.034 1.00 0.00 C ATOM 1228 CD ARG B 4 3.997 13.856 -1.512 1.00 0.00 C ATOM 1229 NE ARG B 4 2.966 12.925 -1.063 1.00 0.00 N ATOM 1230 CZ ARG B 4 3.134 11.606 -1.153 1.00 0.00 C ATOM 1231 NH1 ARG B 4 4.236 11.119 -1.656 1.00 0.00 N ATOM 1232 NH2 ARG B 4 2.196 10.800 -0.740 1.00 0.00 N ATOM 0 H ARG B 4 0.876 14.722 -5.071 1.00 0.00 H new ATOM 0 HA ARG B 4 3.176 16.410 -4.828 1.00 0.00 H new ATOM 0 HB2 ARG B 4 2.586 15.661 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG B 4 1.823 14.210 -3.360 1.00 0.00 H new ATOM 0 HG2 ARG B 4 3.917 13.030 -3.508 1.00 0.00 H new ATOM 0 HG3 ARG B 4 4.857 14.505 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG B 4 4.979 13.495 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG B 4 3.852 14.826 -1.037 1.00 0.00 H new ATOM 0 HE ARG B 4 2.098 13.292 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG B 4 4.970 11.748 -1.981 1.00 0.00 H new ATOM 0 HH12 ARG B 4 4.363 10.109 -1.724 1.00 0.00 H new ATOM 0 HH21 ARG B 4 1.334 11.179 -0.348 1.00 0.00 H new ATOM 0 HH22 ARG B 4 2.324 9.790 -0.809 1.00 0.00 H new ATOM 1246 N GLY B 5 3.598 13.356 -6.024 1.00 0.00 N ATOM 1247 CA GLY B 5 4.532 12.503 -6.755 1.00 0.00 C ATOM 1248 C GLY B 5 4.124 11.043 -6.622 1.00 0.00 C ATOM 1249 O GLY B 5 3.328 10.538 -7.418 1.00 0.00 O ATOM 0 H GLY B 5 2.686 12.933 -5.851 1.00 0.00 H new ATOM 0 HA2 GLY B 5 4.550 12.789 -7.807 1.00 0.00 H new ATOM 0 HA3 GLY B 5 5.542 12.643 -6.369 1.00 0.00 H new ATOM 1253 N ASP B 6 4.653 10.371 -5.600 1.00 0.00 N ATOM 1254 CA ASP B 6 4.313 8.972 -5.363 1.00 0.00 C ATOM 1255 C ASP B 6 2.818 8.850 -5.083 1.00 0.00 C ATOM 1256 O ASP B 6 2.190 7.847 -5.425 1.00 0.00 O ATOM 1257 CB ASP B 6 5.109 8.425 -4.173 1.00 0.00 C ATOM 1258 CG ASP B 6 4.579 7.049 -3.774 1.00 0.00 C ATOM 1259 OD1 ASP B 6 4.934 6.084 -4.431 1.00 0.00 O ATOM 1260 OD2 ASP B 6 3.823 6.981 -2.818 1.00 0.00 O ATOM 0 H ASP B 6 5.312 10.769 -4.930 1.00 0.00 H new ATOM 0 HA ASP B 6 4.566 8.391 -6.250 1.00 0.00 H new ATOM 0 HB2 ASP B 6 6.165 8.355 -4.434 1.00 0.00 H new ATOM 0 HB3 ASP B 6 5.034 9.111 -3.329 1.00 0.00 H new ATOM 1265 N GLY B 7 2.257 9.890 -4.465 1.00 0.00 N ATOM 1266 CA GLY B 7 0.835 9.909 -4.148 1.00 0.00 C ATOM 1267 C GLY B 7 0.581 9.442 -2.721 1.00 0.00 C ATOM 1268 O GLY B 7 1.279 8.565 -2.208 1.00 0.00 O ATOM 0 H GLY B 7 2.766 10.725 -4.176 1.00 0.00 H new ATOM 0 HA2 GLY B 7 0.445 10.918 -4.278 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.296 9.267 -4.845 1.00 0.00 H new ATOM 1272 N ARG B 8 -0.436 10.027 -2.093 1.00 0.00 N ATOM 1273 CA ARG B 8 -0.804 9.665 -0.728 1.00 0.00 C ATOM 1274 C ARG B 8 -1.204 8.195 -0.683 1.00 0.00 C ATOM 1275 O ARG B 8 -1.523 7.608 -1.719 1.00 0.00 O ATOM 1276 CB ARG B 8 -1.985 10.541 -0.287 1.00 0.00 C ATOM 1277 CG ARG B 8 -2.302 10.322 1.198 1.00 0.00 C ATOM 1278 CD ARG B 8 -3.655 9.628 1.359 1.00 0.00 C ATOM 1279 NE ARG B 8 -3.591 8.664 2.457 1.00 0.00 N ATOM 1280 CZ ARG B 8 -3.676 9.045 3.729 1.00 0.00 C ATOM 1281 NH1 ARG B 8 -3.823 10.303 4.024 1.00 0.00 N ATOM 1282 NH2 ARG B 8 -3.612 8.155 4.681 1.00 0.00 N ATOM 0 H ARG B 8 -1.019 10.753 -2.508 1.00 0.00 H new ATOM 0 HA ARG B 8 0.041 9.823 -0.058 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -1.750 11.591 -0.462 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -2.863 10.306 -0.889 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -1.520 9.718 1.658 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -2.313 11.279 1.719 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -4.432 10.367 1.557 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -3.926 9.121 0.433 1.00 0.00 H new ATOM 0 HE ARG B 8 -3.478 7.673 2.242 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -3.873 10.999 3.280 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -3.888 10.594 4.999 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -3.497 7.168 4.450 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -3.677 8.446 5.656 1.00 0.00 H new ATOM 1296 N ARG B 9 -1.204 7.601 0.507 1.00 0.00 N ATOM 1297 CA ARG B 9 -1.590 6.211 0.619 1.00 0.00 C ATOM 1298 C ARG B 9 -3.080 6.125 0.343 1.00 0.00 C ATOM 1299 O ARG B 9 -3.881 6.836 0.943 1.00 0.00 O ATOM 1300 CB ARG B 9 -1.283 5.689 2.029 1.00 0.00 C ATOM 1301 CG ARG B 9 0.238 5.605 2.239 1.00 0.00 C ATOM 1302 CD ARG B 9 0.785 6.939 2.765 1.00 0.00 C ATOM 1303 NE ARG B 9 -0.060 7.464 3.837 1.00 0.00 N ATOM 1304 CZ ARG B 9 -0.198 8.775 4.036 1.00 0.00 C ATOM 1305 NH1 ARG B 9 0.427 9.624 3.264 1.00 0.00 N ATOM 1306 NH2 ARG B 9 -0.959 9.211 5.001 1.00 0.00 N ATOM 0 H ARG B 9 -0.946 8.053 1.384 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.034 5.602 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.725 6.350 2.775 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.732 4.706 2.168 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.470 4.807 2.945 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.727 5.351 1.299 1.00 0.00 H new ATOM 0 HD2 ARG B 9 1.802 6.800 3.133 1.00 0.00 H new ATOM 0 HD3 ARG B 9 0.837 7.662 1.951 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.555 6.812 4.446 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.021 9.284 2.508 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.321 10.627 3.417 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -1.448 8.549 5.603 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -1.065 10.214 5.154 1.00 0.00 H new ATOM 1320 N ARG B 10 -3.442 5.278 -0.593 1.00 0.00 N ATOM 1321 CA ARG B 10 -4.844 5.145 -0.973 1.00 0.00 C ATOM 1322 C ARG B 10 -5.664 4.573 0.163 1.00 0.00 C ATOM 1323 O ARG B 10 -5.292 3.567 0.769 1.00 0.00 O ATOM 1324 CB ARG B 10 -5.016 4.240 -2.197 1.00 0.00 C ATOM 1325 CG ARG B 10 -3.834 4.396 -3.154 1.00 0.00 C ATOM 1326 CD ARG B 10 -2.996 3.121 -3.103 1.00 0.00 C ATOM 1327 NE ARG B 10 -1.982 3.132 -4.157 1.00 0.00 N ATOM 1328 CZ ARG B 10 -0.727 3.513 -3.933 1.00 0.00 C ATOM 1329 NH1 ARG B 10 -0.362 3.894 -2.737 1.00 0.00 N ATOM 1330 NH2 ARG B 10 0.139 3.508 -4.908 1.00 0.00 N ATOM 0 H ARG B 10 -2.799 4.674 -1.105 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.195 6.148 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -5.098 3.201 -1.879 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -5.943 4.489 -2.713 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.190 4.575 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.229 5.258 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -2.515 3.033 -2.129 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -3.641 2.250 -3.220 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.246 2.837 -5.097 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.040 3.899 -1.975 1.00 0.00 H new ATOM 0 HH12 ARG B 10 0.600 4.186 -2.566 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -0.146 3.212 -5.842 1.00 0.00 H new ATOM 0 HH22 ARG B 10 1.101 3.800 -4.737 1.00 0.00 H new ATOM 1344 N GLY B 11 -6.805 5.199 0.418 1.00 0.00 N ATOM 1345 CA GLY B 11 -7.699 4.717 1.449 1.00 0.00 C ATOM 1346 C GLY B 11 -8.330 3.425 0.960 1.00 0.00 C ATOM 1347 O GLY B 11 -7.620 2.484 0.609 1.00 0.00 O ATOM 0 H GLY B 11 -7.127 6.033 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -7.153 4.547 2.377 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -8.468 5.459 1.663 1.00 0.00 H new ATOM 1351 N GLY B 12 -9.653 3.396 0.903 1.00 0.00 N ATOM 1352 CA GLY B 12 -10.366 2.223 0.420 1.00 0.00 C ATOM 1353 C GLY B 12 -9.997 0.967 1.201 1.00 0.00 C ATOM 1354 O GLY B 12 -10.800 0.475 1.995 1.00 0.00 O ATOM 0 H GLY B 12 -10.254 4.170 1.185 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.440 2.395 0.496 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -10.142 2.072 -0.636 1.00 0.00 H new ATOM 1358 N GLY B 13 -8.792 0.436 0.969 1.00 0.00 N ATOM 1359 CA GLY B 13 -8.379 -0.773 1.671 1.00 0.00 C ATOM 1360 C GLY B 13 -6.905 -0.761 2.036 1.00 0.00 C ATOM 1361 O GLY B 13 -6.202 0.233 1.849 1.00 0.00 O ATOM 0 H GLY B 13 -8.105 0.815 0.318 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -8.973 -0.883 2.578 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.588 -1.641 1.046 1.00 0.00 H new ATOM 1365 N GLY B 14 -6.459 -1.906 2.545 1.00 0.00 N ATOM 1366 CA GLY B 14 -5.073 -2.110 2.938 1.00 0.00 C ATOM 1367 C GLY B 14 -4.113 -1.427 1.973 1.00 0.00 C ATOM 1368 O GLY B 14 -3.168 -0.761 2.396 1.00 0.00 O ATOM 0 H GLY B 14 -7.054 -2.721 2.696 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -4.918 -1.720 3.944 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -4.857 -3.178 2.973 1.00 0.00 H new ATOM 1372 N ARG B 15 -4.350 -1.632 0.678 1.00 0.00 N ATOM 1373 CA ARG B 15 -3.475 -1.087 -0.366 1.00 0.00 C ATOM 1374 C ARG B 15 -3.350 0.425 -0.232 1.00 0.00 C ATOM 1375 O ARG B 15 -4.336 1.163 -0.272 1.00 0.00 O ATOM 1376 CB ARG B 15 -4.076 -1.415 -1.751 1.00 0.00 C ATOM 1377 CG ARG B 15 -5.603 -1.330 -1.676 1.00 0.00 C ATOM 1378 CD ARG B 15 -6.115 -0.316 -2.696 1.00 0.00 C ATOM 1379 NE ARG B 15 -7.166 -0.891 -3.536 1.00 0.00 N ATOM 1380 CZ ARG B 15 -8.335 -1.280 -3.028 1.00 0.00 C ATOM 1381 NH1 ARG B 15 -8.558 -1.179 -1.746 1.00 0.00 N ATOM 1382 NH2 ARG B 15 -9.257 -1.768 -3.813 1.00 0.00 N ATOM 0 H ARG B 15 -5.140 -2.171 0.324 1.00 0.00 H new ATOM 0 HA ARG B 15 -2.487 -1.534 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -3.698 -0.717 -2.498 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -3.771 -2.413 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -6.041 -2.309 -1.871 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -5.911 -1.037 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -6.501 0.562 -2.177 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -5.289 0.021 -3.323 1.00 0.00 H new ATOM 0 HE ARG B 15 -7.000 -0.997 -4.537 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -7.837 -0.802 -1.131 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -9.453 -1.477 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -9.082 -1.851 -4.814 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -10.152 -2.066 -3.425 1.00 0.00 H new ATOM 1396 N GLY B 16 -2.098 0.855 -0.050 1.00 0.00 N ATOM 1397 CA GLY B 16 -1.766 2.262 0.122 1.00 0.00 C ATOM 1398 C GLY B 16 -0.598 2.426 1.089 1.00 0.00 C ATOM 1399 O GLY B 16 0.293 3.240 0.855 1.00 0.00 O ATOM 0 H GLY B 16 -1.290 0.233 -0.019 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.511 2.701 -0.842 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.635 2.802 0.498 1.00 0.00 H new ATOM 1403 N GLN B 17 -0.609 1.645 2.169 1.00 0.00 N ATOM 1404 CA GLN B 17 0.457 1.707 3.173 1.00 0.00 C ATOM 1405 C GLN B 17 1.836 1.795 2.511 1.00 0.00 C ATOM 1406 O GLN B 17 2.434 2.869 2.451 1.00 0.00 O ATOM 1407 CB GLN B 17 0.396 0.467 4.077 1.00 0.00 C ATOM 1408 CG GLN B 17 -0.849 0.530 4.966 1.00 0.00 C ATOM 1409 CD GLN B 17 -0.618 1.499 6.123 1.00 0.00 C ATOM 1410 OE1 GLN B 17 -0.050 1.119 7.147 1.00 0.00 O ATOM 1411 NE2 GLN B 17 -1.024 2.736 6.021 1.00 0.00 N ATOM 0 H GLN B 17 -1.341 0.964 2.372 1.00 0.00 H new ATOM 0 HA GLN B 17 0.306 2.605 3.772 1.00 0.00 H new ATOM 0 HB2 GLN B 17 0.373 -0.437 3.468 1.00 0.00 H new ATOM 0 HB3 GLN B 17 1.292 0.412 4.695 1.00 0.00 H new ATOM 0 HG2 GLN B 17 -1.709 0.851 4.379 1.00 0.00 H new ATOM 0 HG3 GLN B 17 -1.080 -0.462 5.353 1.00 0.00 H new ATOM 0 HE21 GLN B 17 -1.494 3.050 5.172 1.00 0.00 H new ATOM 0 HE22 GLN B 17 -0.871 3.388 6.790 1.00 0.00 H new