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 -5.100 14.660 -8.931 1.00 0.34 N ATOM 1185 CA PRO B 2 -4.155 15.212 -7.912 1.00 0.41 C ATOM 1186 C PRO B 2 -3.258 16.303 -8.496 1.00 0.43 C ATOM 1187 O PRO B 2 -2.472 16.052 -9.409 1.00 0.68 O ATOM 1188 CB PRO B 2 -3.332 13.999 -7.467 1.00 0.46 C ATOM 1189 CG PRO B 2 -3.445 13.007 -8.576 1.00 0.41 C ATOM 1190 CD PRO B 2 -4.792 13.255 -9.250 1.00 0.32 C ATOM 0 HA PRO B 2 -4.681 15.690 -7.086 1.00 0.41 H new ATOM 0 HB2 PRO B 2 -2.292 14.274 -7.292 1.00 0.46 H new ATOM 0 HB3 PRO B 2 -3.714 13.588 -6.533 1.00 0.46 H new ATOM 0 HG2 PRO B 2 -2.628 13.127 -9.288 1.00 0.41 H new ATOM 0 HG3 PRO B 2 -3.386 11.989 -8.192 1.00 0.41 H new ATOM 0 HD2 PRO B 2 -4.735 13.094 -10.327 1.00 0.32 H new ATOM 0 HD3 PRO B 2 -5.559 12.582 -8.867 1.00 0.32 H new ATOM 1198 N ARG B 3 -3.389 17.514 -7.957 1.00 0.32 N ATOM 1199 CA ARG B 3 -2.596 18.650 -8.423 1.00 0.35 C ATOM 1200 C ARG B 3 -1.424 18.924 -7.477 1.00 0.33 C ATOM 1201 O ARG B 3 -0.508 19.674 -7.817 1.00 0.42 O ATOM 1202 CB ARG B 3 -3.477 19.902 -8.514 1.00 0.42 C ATOM 1203 CG ARG B 3 -4.805 19.558 -9.205 1.00 0.49 C ATOM 1204 CD ARG B 3 -5.939 19.540 -8.174 1.00 0.68 C ATOM 1205 NE ARG B 3 -6.510 20.878 -8.017 1.00 0.65 N ATOM 1206 CZ ARG B 3 -6.217 21.648 -6.967 1.00 0.54 C ATOM 1207 NH1 ARG B 3 -5.400 21.224 -6.040 1.00 0.20 N ATOM 1208 NH2 ARG B 3 -6.751 22.835 -6.865 1.00 0.82 N ATOM 0 H ARG B 3 -4.035 17.733 -7.199 1.00 0.32 H new ATOM 0 HA ARG B 3 -2.201 18.405 -9.409 1.00 0.35 H new ATOM 0 HB2 ARG B 3 -3.668 20.296 -7.516 1.00 0.42 H new ATOM 0 HB3 ARG B 3 -2.959 20.682 -9.071 1.00 0.42 H new ATOM 0 HG2 ARG B 3 -5.021 20.290 -9.983 1.00 0.49 H new ATOM 0 HG3 ARG B 3 -4.730 18.586 -9.693 1.00 0.49 H new ATOM 0 HD2 ARG B 3 -6.714 18.842 -8.490 1.00 0.68 H new ATOM 0 HD3 ARG B 3 -5.561 19.185 -7.215 1.00 0.68 H new ATOM 0 HE ARG B 3 -7.149 21.232 -8.729 1.00 0.65 H new ATOM 0 HH11 ARG B 3 -4.980 20.297 -6.115 1.00 0.20 H new ATOM 0 HH12 ARG B 3 -5.182 21.820 -5.241 1.00 0.20 H new ATOM 0 HH21 ARG B 3 -7.389 23.171 -7.586 1.00 0.82 H new ATOM 0 HH22 ARG B 3 -6.530 23.427 -6.064 1.00 0.82 H new ATOM 1222 N ARG B 4 -1.459 18.315 -6.290 1.00 0.38 N ATOM 1223 CA ARG B 4 -0.392 18.509 -5.309 1.00 0.36 C ATOM 1224 C ARG B 4 0.901 17.846 -5.778 1.00 0.37 C ATOM 1225 O ARG B 4 1.954 18.483 -5.815 1.00 0.66 O ATOM 1226 CB ARG B 4 -0.809 17.920 -3.955 1.00 0.41 C ATOM 1227 CG ARG B 4 -1.316 19.036 -3.036 1.00 0.36 C ATOM 1228 CD ARG B 4 -0.145 19.920 -2.597 1.00 0.50 C ATOM 1229 NE ARG B 4 -0.533 20.744 -1.456 1.00 0.60 N ATOM 1230 CZ ARG B 4 -0.399 20.309 -0.204 1.00 0.56 C ATOM 1231 NH1 ARG B 4 0.090 19.121 0.032 1.00 0.67 N ATOM 1232 NH2 ARG B 4 -0.756 21.073 0.792 1.00 0.75 N ATOM 0 H ARG B 4 -2.206 17.690 -5.988 1.00 0.38 H new ATOM 0 HA ARG B 4 -0.218 19.580 -5.201 1.00 0.36 H new ATOM 0 HB2 ARG B 4 -1.589 17.172 -4.098 1.00 0.41 H new ATOM 0 HB3 ARG B 4 0.038 17.413 -3.493 1.00 0.41 H new ATOM 0 HG2 ARG B 4 -2.062 19.637 -3.556 1.00 0.36 H new ATOM 0 HG3 ARG B 4 -1.806 18.606 -2.163 1.00 0.36 H new ATOM 0 HD2 ARG B 4 0.710 19.298 -2.331 1.00 0.50 H new ATOM 0 HD3 ARG B 4 0.169 20.557 -3.424 1.00 0.50 H new ATOM 0 HE ARG B 4 -0.916 21.675 -1.621 1.00 0.60 H new ATOM 0 HH11 ARG B 4 0.371 18.522 -0.744 1.00 0.67 H new ATOM 0 HH12 ARG B 4 0.191 18.792 0.992 1.00 0.67 H new ATOM 0 HH21 ARG B 4 -1.137 22.002 0.611 1.00 0.75 H new ATOM 0 HH22 ARG B 4 -0.654 20.741 1.751 1.00 0.75 H new ATOM 1246 N GLY B 5 0.812 16.564 -6.132 1.00 0.26 N ATOM 1247 CA GLY B 5 1.983 15.823 -6.594 1.00 0.26 C ATOM 1248 C GLY B 5 2.653 15.066 -5.446 1.00 0.29 C ATOM 1249 O GLY B 5 3.600 14.310 -5.666 1.00 0.27 O ATOM 0 H GLY B 5 -0.052 16.022 -6.108 1.00 0.26 H new ATOM 0 HA2 GLY B 5 1.687 15.119 -7.372 1.00 0.26 H new ATOM 0 HA3 GLY B 5 2.698 16.512 -7.043 1.00 0.26 H new ATOM 1253 N ASP B 6 2.157 15.269 -4.225 1.00 0.40 N ATOM 1254 CA ASP B 6 2.717 14.595 -3.056 1.00 0.46 C ATOM 1255 C ASP B 6 2.517 13.086 -3.163 1.00 0.37 C ATOM 1256 O ASP B 6 3.444 12.310 -2.927 1.00 0.38 O ATOM 1257 CB ASP B 6 2.042 15.109 -1.780 1.00 0.61 C ATOM 1258 CG ASP B 6 2.487 16.541 -1.487 1.00 0.77 C ATOM 1259 OD1 ASP B 6 2.301 17.387 -2.346 1.00 1.03 O ATOM 1260 OD2 ASP B 6 3.006 16.770 -0.406 1.00 1.34 O ATOM 0 H ASP B 6 1.374 15.890 -4.022 1.00 0.40 H new ATOM 0 HA ASP B 6 3.785 14.810 -3.014 1.00 0.46 H new ATOM 0 HB2 ASP B 6 0.959 15.073 -1.894 1.00 0.61 H new ATOM 0 HB3 ASP B 6 2.296 14.463 -0.940 1.00 0.61 H new ATOM 1265 N GLY B 7 1.301 12.680 -3.524 1.00 0.33 N ATOM 1266 CA GLY B 7 0.983 11.262 -3.664 1.00 0.25 C ATOM 1267 C GLY B 7 0.769 10.613 -2.301 1.00 0.24 C ATOM 1268 O GLY B 7 1.663 9.953 -1.768 1.00 0.27 O ATOM 0 H GLY B 7 0.524 13.310 -3.724 1.00 0.33 H new ATOM 0 HA2 GLY B 7 0.085 11.145 -4.271 1.00 0.25 H new ATOM 0 HA3 GLY B 7 1.792 10.754 -4.190 1.00 0.25 H new ATOM 1272 N ARG B 8 -0.423 10.808 -1.745 1.00 0.25 N ATOM 1273 CA ARG B 8 -0.761 10.245 -0.440 1.00 0.25 C ATOM 1274 C ARG B 8 -1.025 8.740 -0.560 1.00 0.25 C ATOM 1275 O ARG B 8 -1.241 8.230 -1.661 1.00 0.30 O ATOM 1276 CB ARG B 8 -2.045 10.946 0.042 1.00 0.28 C ATOM 1277 CG ARG B 8 -2.244 10.793 1.555 1.00 0.37 C ATOM 1278 CD ARG B 8 -3.740 10.759 1.882 1.00 0.48 C ATOM 1279 NE ARG B 8 -4.146 9.403 2.248 1.00 0.62 N ATOM 1280 CZ ARG B 8 -3.782 8.857 3.406 1.00 0.77 C ATOM 1281 NH1 ARG B 8 -3.047 9.531 4.249 1.00 0.69 N ATOM 1282 NH2 ARG B 8 -4.160 7.644 3.701 1.00 1.39 N ATOM 0 H ARG B 8 -1.171 11.351 -2.177 1.00 0.25 H new ATOM 0 HA ARG B 8 0.061 10.395 0.259 1.00 0.25 H new ATOM 0 HB2 ARG B 8 -1.999 12.005 -0.213 1.00 0.28 H new ATOM 0 HB3 ARG B 8 -2.905 10.529 -0.482 1.00 0.28 H new ATOM 0 HG2 ARG B 8 -1.766 9.877 1.903 1.00 0.37 H new ATOM 0 HG3 ARG B 8 -1.767 11.621 2.079 1.00 0.37 H new ATOM 0 HD2 ARG B 8 -3.956 11.445 2.701 1.00 0.48 H new ATOM 0 HD3 ARG B 8 -4.316 11.099 1.021 1.00 0.48 H new ATOM 0 HE ARG B 8 -4.721 8.863 1.601 1.00 0.62 H new ATOM 0 HH11 ARG B 8 -2.750 10.480 4.021 1.00 0.69 H new ATOM 0 HH12 ARG B 8 -2.770 9.109 5.135 1.00 0.69 H new ATOM 0 HH21 ARG B 8 -4.734 7.115 3.045 1.00 1.39 H new ATOM 0 HH22 ARG B 8 -3.882 7.225 4.588 1.00 1.39 H new ATOM 1296 N ARG B 9 -1.060 8.046 0.579 1.00 0.29 N ATOM 1297 CA ARG B 9 -1.360 6.631 0.588 1.00 0.32 C ATOM 1298 C ARG B 9 -2.839 6.483 0.281 1.00 0.30 C ATOM 1299 O ARG B 9 -3.679 7.116 0.921 1.00 0.40 O ATOM 1300 CB ARG B 9 -1.043 6.021 1.958 1.00 0.47 C ATOM 1301 CG ARG B 9 0.427 6.274 2.307 1.00 0.58 C ATOM 1302 CD ARG B 9 0.847 5.359 3.461 1.00 0.71 C ATOM 1303 NE ARG B 9 1.739 6.069 4.374 1.00 0.37 N ATOM 1304 CZ ARG B 9 3.055 6.118 4.165 1.00 0.69 C ATOM 1305 NH1 ARG B 9 3.579 5.526 3.127 1.00 1.24 N ATOM 1306 NH2 ARG B 9 3.823 6.761 5.002 1.00 0.67 N ATOM 0 H ARG B 9 -0.884 8.448 1.500 1.00 0.29 H new ATOM 0 HA ARG B 9 -0.754 6.109 -0.153 1.00 0.32 H new ATOM 0 HB2 ARG B 9 -1.688 6.458 2.720 1.00 0.47 H new ATOM 0 HB3 ARG B 9 -1.245 4.950 1.946 1.00 0.47 H new ATOM 0 HG2 ARG B 9 1.055 6.088 1.436 1.00 0.58 H new ATOM 0 HG3 ARG B 9 0.570 7.318 2.587 1.00 0.58 H new ATOM 0 HD2 ARG B 9 -0.035 5.014 4.000 1.00 0.71 H new ATOM 0 HD3 ARG B 9 1.347 4.474 3.068 1.00 0.71 H new ATOM 0 HE ARG B 9 1.346 6.538 5.190 1.00 0.37 H new ATOM 0 HH11 ARG B 9 2.981 5.023 2.471 1.00 1.24 H new ATOM 0 HH12 ARG B 9 4.586 5.566 2.971 1.00 1.24 H new ATOM 0 HH21 ARG B 9 3.416 7.225 5.814 1.00 0.67 H new ATOM 0 HH22 ARG B 9 4.830 6.800 4.844 1.00 0.67 H new ATOM 1320 N ARG B 10 -3.152 5.682 -0.715 1.00 0.24 N ATOM 1321 CA ARG B 10 -4.543 5.504 -1.116 1.00 0.27 C ATOM 1322 C ARG B 10 -5.368 4.933 0.020 1.00 0.37 C ATOM 1323 O ARG B 10 -4.962 3.970 0.672 1.00 0.49 O ATOM 1324 CB ARG B 10 -4.662 4.566 -2.317 1.00 0.28 C ATOM 1325 CG ARG B 10 -3.484 4.764 -3.270 1.00 0.20 C ATOM 1326 CD ARG B 10 -2.624 3.504 -3.238 1.00 0.21 C ATOM 1327 NE ARG B 10 -1.655 3.514 -4.335 1.00 0.22 N ATOM 1328 CZ ARG B 10 -0.405 3.940 -4.171 1.00 0.22 C ATOM 1329 NH1 ARG B 10 0.002 4.370 -3.006 1.00 0.24 N ATOM 1330 NH2 ARG B 10 0.418 3.927 -5.184 1.00 0.24 N ATOM 0 H ARG B 10 -2.476 5.147 -1.260 1.00 0.24 H new ATOM 0 HA ARG B 10 -4.920 6.490 -1.387 1.00 0.27 H new ATOM 0 HB2 ARG B 10 -4.691 3.531 -1.976 1.00 0.28 H new ATOM 0 HB3 ARG B 10 -5.598 4.755 -2.842 1.00 0.28 H new ATOM 0 HG2 ARG B 10 -3.842 4.954 -4.282 1.00 0.20 H new ATOM 0 HG3 ARG B 10 -2.896 5.632 -2.972 1.00 0.20 H new ATOM 0 HD2 ARG B 10 -2.101 3.438 -2.284 1.00 0.21 H new ATOM 0 HD3 ARG B 10 -3.259 2.622 -3.315 1.00 0.21 H new ATOM 0 HE ARG B 10 -1.947 3.184 -5.255 1.00 0.22 H new ATOM 0 HH11 ARG B 10 -0.640 4.381 -2.214 1.00 0.24 H new ATOM 0 HH12 ARG B 10 0.962 4.695 -2.889 1.00 0.24 H new ATOM 0 HH21 ARG B 10 0.102 3.592 -6.094 1.00 0.24 H new ATOM 0 HH22 ARG B 10 1.378 4.252 -5.066 1.00 0.24 H new ATOM 1344 N GLY B 11 -6.544 5.513 0.228 1.00 0.38 N ATOM 1345 CA GLY B 11 -7.441 5.029 1.258 1.00 0.48 C ATOM 1346 C GLY B 11 -7.981 3.673 0.832 1.00 0.51 C ATOM 1347 O GLY B 11 -7.210 2.754 0.564 1.00 0.84 O ATOM 0 H GLY B 11 -6.893 6.313 -0.301 1.00 0.38 H new ATOM 0 HA2 GLY B 11 -6.915 4.945 2.209 1.00 0.48 H new ATOM 0 HA3 GLY B 11 -8.260 5.732 1.408 1.00 0.48 H new ATOM 1351 N GLY B 12 -9.300 3.563 0.744 1.00 0.51 N ATOM 1352 CA GLY B 12 -9.933 2.321 0.321 1.00 0.56 C ATOM 1353 C GLY B 12 -9.493 1.137 1.173 1.00 0.46 C ATOM 1354 O GLY B 12 -10.242 0.682 2.038 1.00 0.66 O ATOM 0 H GLY B 12 -9.952 4.318 0.960 1.00 0.51 H new ATOM 0 HA2 GLY B 12 -11.016 2.428 0.380 1.00 0.56 H new ATOM 0 HA3 GLY B 12 -9.689 2.127 -0.723 1.00 0.56 H new ATOM 1358 N GLY B 13 -8.282 0.631 0.926 1.00 0.29 N ATOM 1359 CA GLY B 13 -7.789 -0.508 1.691 1.00 0.26 C ATOM 1360 C GLY B 13 -6.301 -0.396 1.971 1.00 0.26 C ATOM 1361 O GLY B 13 -5.661 0.596 1.621 1.00 0.30 O ATOM 0 H GLY B 13 -7.640 0.985 0.217 1.00 0.29 H new ATOM 0 HA2 GLY B 13 -8.332 -0.576 2.633 1.00 0.26 H new ATOM 0 HA3 GLY B 13 -7.988 -1.428 1.142 1.00 0.26 H new ATOM 1365 N GLY B 14 -5.764 -1.444 2.587 1.00 0.27 N ATOM 1366 CA GLY B 14 -4.345 -1.516 2.908 1.00 0.29 C ATOM 1367 C GLY B 14 -3.507 -0.907 1.794 1.00 0.27 C ATOM 1368 O GLY B 14 -2.581 -0.136 2.049 1.00 0.32 O ATOM 0 H GLY B 14 -6.298 -2.263 2.876 1.00 0.27 H new ATOM 0 HA2 GLY B 14 -4.152 -0.990 3.843 1.00 0.29 H new ATOM 0 HA3 GLY B 14 -4.055 -2.555 3.061 1.00 0.29 H new ATOM 1372 N ARG B 15 -3.817 -1.294 0.555 1.00 0.27 N ATOM 1373 CA ARG B 15 -3.060 -0.821 -0.604 1.00 0.26 C ATOM 1374 C ARG B 15 -2.864 0.689 -0.517 1.00 0.24 C ATOM 1375 O ARG B 15 -3.817 1.458 -0.388 1.00 0.39 O ATOM 1376 CB ARG B 15 -3.813 -1.189 -1.901 1.00 0.25 C ATOM 1377 CG ARG B 15 -5.323 -1.139 -1.652 1.00 0.26 C ATOM 1378 CD ARG B 15 -5.964 -0.106 -2.579 1.00 0.27 C ATOM 1379 NE ARG B 15 -6.922 -0.728 -3.491 1.00 0.27 N ATOM 1380 CZ ARG B 15 -8.109 -1.160 -3.068 1.00 0.27 C ATOM 1381 NH1 ARG B 15 -8.434 -1.070 -1.807 1.00 0.28 N ATOM 1382 NH2 ARG B 15 -8.949 -1.683 -3.918 1.00 0.30 N ATOM 0 H ARG B 15 -4.582 -1.930 0.330 1.00 0.27 H new ATOM 0 HA ARG B 15 -2.081 -1.300 -0.615 1.00 0.26 H new ATOM 0 HB2 ARG B 15 -3.543 -0.497 -2.699 1.00 0.25 H new ATOM 0 HB3 ARG B 15 -3.522 -2.186 -2.232 1.00 0.25 H new ATOM 0 HG2 ARG B 15 -5.763 -2.121 -1.826 1.00 0.26 H new ATOM 0 HG3 ARG B 15 -5.521 -0.881 -0.612 1.00 0.26 H new ATOM 0 HD2 ARG B 15 -6.468 0.656 -1.984 1.00 0.27 H new ATOM 0 HD3 ARG B 15 -5.188 0.400 -3.154 1.00 0.27 H new ATOM 0 HE ARG B 15 -6.676 -0.834 -4.475 1.00 0.27 H new ATOM 0 HH11 ARG B 15 -7.777 -0.667 -1.139 1.00 0.28 H new ATOM 0 HH12 ARG B 15 -9.345 -1.403 -1.490 1.00 0.28 H new ATOM 0 HH21 ARG B 15 -8.696 -1.760 -4.903 1.00 0.30 H new ATOM 0 HH22 ARG B 15 -9.859 -2.015 -3.597 1.00 0.30 H new ATOM 1396 N GLY B 16 -1.588 1.079 -0.552 1.00 0.30 N ATOM 1397 CA GLY B 16 -1.190 2.474 -0.440 1.00 0.33 C ATOM 1398 C GLY B 16 -0.188 2.655 0.701 1.00 0.32 C ATOM 1399 O GLY B 16 0.508 3.668 0.767 1.00 0.40 O ATOM 0 H GLY B 16 -0.806 0.433 -0.659 1.00 0.30 H new ATOM 0 HA2 GLY B 16 -0.746 2.808 -1.378 1.00 0.33 H new ATOM 0 HA3 GLY B 16 -2.068 3.096 -0.263 1.00 0.33 H new ATOM 1403 N GLN B 17 -0.114 1.660 1.593 1.00 0.31 N ATOM 1404 CA GLN B 17 0.813 1.715 2.724 1.00 0.33 C ATOM 1405 C GLN B 17 2.252 1.867 2.233 1.00 0.35 C ATOM 1406 O GLN B 17 2.565 1.537 1.089 1.00 0.50 O ATOM 1407 CB GLN B 17 0.698 0.438 3.565 1.00 0.37 C ATOM 1408 CG GLN B 17 -0.548 0.508 4.456 1.00 0.34 C ATOM 1409 CD GLN B 17 -0.273 -0.175 5.793 1.00 0.54 C ATOM 1410 OE1 GLN B 17 -0.394 0.449 6.847 1.00 0.88 O ATOM 1411 NE2 GLN B 17 0.091 -1.430 5.815 1.00 0.78 N ATOM 0 H GLN B 17 -0.682 0.814 1.552 1.00 0.31 H new ATOM 0 HA GLN B 17 0.552 2.579 3.335 1.00 0.33 H new ATOM 0 HB2 GLN B 17 0.640 -0.433 2.912 1.00 0.37 H new ATOM 0 HB3 GLN B 17 1.589 0.317 4.181 1.00 0.37 H new ATOM 0 HG2 GLN B 17 -0.829 1.548 4.621 1.00 0.34 H new ATOM 0 HG3 GLN B 17 -1.389 0.025 3.958 1.00 0.34 H new ATOM 0 HE21 GLN B 17 0.191 -1.947 4.942 1.00 0.78 H new ATOM 0 HE22 GLN B 17 0.275 -1.892 6.706 1.00 0.78 H new