USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 : A 91 ASN : amide:sc= -0.559 X(o=-0.56,f=-0.061) USER MOD Single : A 92 GLN : amide:sc= -0.938 K(o=-0.94,f=0) USER MOD Single : A 93 ASN : amide:sc= -0.841 K(o=-0.84,f=-3.4!) USER MOD Single : A 95 LYS NZ :NH3+ 159:sc= -2! (180deg=-3.55!) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS : no HD1:sc= -0.749 X(o=-0.75,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 21.209 17.464 -7.470 1.00 0.00 N ATOM 1281 CA ASP A 90 20.673 16.109 -7.414 1.00 0.00 C ATOM 1282 C ASP A 90 21.645 15.106 -8.029 1.00 0.00 C ATOM 1283 O ASP A 90 21.484 14.699 -9.179 1.00 0.00 O ATOM 1284 CB ASP A 90 19.331 16.044 -8.144 1.00 0.00 C ATOM 1285 CG ASP A 90 18.297 16.971 -7.536 1.00 0.00 C ATOM 1286 OD1 ASP A 90 17.977 16.802 -6.340 1.00 0.00 O ATOM 1287 OD2 ASP A 90 17.806 17.867 -8.255 1.00 0.00 O ATOM 0 HA ASP A 90 20.528 15.847 -6.366 1.00 0.00 H new ATOM 0 HB2 ASP A 90 19.478 16.305 -9.192 1.00 0.00 H new ATOM 0 HB3 ASP A 90 18.956 15.021 -8.120 1.00 0.00 H new ATOM 1292 N ASN A 91 22.651 14.707 -7.255 1.00 0.00 N ATOM 1293 CA ASN A 91 23.642 13.747 -7.728 1.00 0.00 C ATOM 1294 C ASN A 91 24.648 13.406 -6.626 1.00 0.00 C ATOM 1295 O ASN A 91 24.457 12.443 -5.883 1.00 0.00 O ATOM 1296 CB ASN A 91 24.359 14.290 -8.970 1.00 0.00 C ATOM 1297 CG ASN A 91 25.421 13.341 -9.491 1.00 0.00 C ATOM 1298 OD1 ASN A 91 25.135 12.191 -9.822 1.00 0.00 O ATOM 1299 ND2 ASN A 91 26.656 13.823 -9.569 1.00 0.00 N ATOM 0 H ASN A 91 22.801 15.033 -6.300 1.00 0.00 H new ATOM 0 HA ASN A 91 23.123 12.828 -8.001 1.00 0.00 H new ATOM 0 HB2 ASN A 91 23.627 14.477 -9.755 1.00 0.00 H new ATOM 0 HB3 ASN A 91 24.819 15.248 -8.729 1.00 0.00 H new ATOM 0 HD21 ASN A 91 27.413 13.233 -9.914 1.00 0.00 H new ATOM 0 HD22 ASN A 91 26.848 14.783 -9.283 1.00 0.00 H new ATOM 1306 N GLN A 92 25.715 14.198 -6.518 1.00 0.00 N ATOM 1307 CA GLN A 92 26.738 13.967 -5.502 1.00 0.00 C ATOM 1308 C GLN A 92 26.122 13.939 -4.108 1.00 0.00 C ATOM 1309 O GLN A 92 26.146 12.915 -3.426 1.00 0.00 O ATOM 1310 CB GLN A 92 27.814 15.052 -5.573 1.00 0.00 C ATOM 1311 CG GLN A 92 28.534 15.111 -6.912 1.00 0.00 C ATOM 1312 CD GLN A 92 29.615 16.183 -6.978 1.00 0.00 C ATOM 1313 OE1 GLN A 92 30.276 16.339 -8.005 1.00 0.00 O ATOM 1314 NE2 GLN A 92 29.808 16.928 -5.890 1.00 0.00 N ATOM 0 H GLN A 92 25.892 15.002 -7.120 1.00 0.00 H new ATOM 0 HA GLN A 92 27.196 12.998 -5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 92 27.355 16.020 -5.374 1.00 0.00 H new ATOM 0 HB3 GLN A 92 28.546 14.878 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 92 28.985 14.140 -7.116 1.00 0.00 H new ATOM 0 HG3 GLN A 92 27.803 15.295 -7.700 1.00 0.00 H new ATOM 0 HE21 GLN A 92 29.241 16.770 -5.057 1.00 0.00 H new ATOM 0 HE22 GLN A 92 30.523 17.656 -5.890 1.00 0.00 H new ATOM 1323 N ASN A 93 25.566 15.070 -3.692 1.00 0.00 N ATOM 1324 CA ASN A 93 24.939 15.174 -2.382 1.00 0.00 C ATOM 1325 C ASN A 93 23.741 14.234 -2.280 1.00 0.00 C ATOM 1326 O ASN A 93 23.399 13.764 -1.196 1.00 0.00 O ATOM 1327 CB ASN A 93 24.498 16.615 -2.121 1.00 0.00 C ATOM 1328 CG ASN A 93 23.551 17.126 -3.188 1.00 0.00 C ATOM 1329 OD1 ASN A 93 22.455 16.595 -3.369 1.00 0.00 O ATOM 1330 ND2 ASN A 93 23.972 18.161 -3.906 1.00 0.00 N ATOM 0 H ASN A 93 25.537 15.928 -4.243 1.00 0.00 H new ATOM 0 HA ASN A 93 25.671 14.884 -1.628 1.00 0.00 H new ATOM 0 HB2 ASN A 93 24.011 16.674 -1.147 1.00 0.00 H new ATOM 0 HB3 ASN A 93 25.376 17.260 -2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 93 23.379 18.546 -4.641 1.00 0.00 H new ATOM 0 HD22 ASN A 93 24.888 18.570 -3.722 1.00 0.00 H new ATOM 1337 N ALA A 94 23.109 13.960 -3.418 1.00 0.00 N ATOM 1338 CA ALA A 94 21.953 13.073 -3.454 1.00 0.00 C ATOM 1339 C ALA A 94 22.311 11.693 -2.916 1.00 0.00 C ATOM 1340 O ALA A 94 21.562 11.104 -2.136 1.00 0.00 O ATOM 1341 CB ALA A 94 21.413 12.966 -4.872 1.00 0.00 C ATOM 0 H ALA A 94 23.378 14.340 -4.326 1.00 0.00 H new ATOM 0 HA ALA A 94 21.178 13.496 -2.815 1.00 0.00 H new ATOM 0 HB1 ALA A 94 20.550 12.300 -4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 94 21.114 13.954 -5.223 1.00 0.00 H new ATOM 0 HB3 ALA A 94 22.187 12.567 -5.527 1.00 0.00 H new ATOM 1347 N LYS A 95 23.465 11.185 -3.335 1.00 0.00 N ATOM 1348 CA LYS A 95 23.931 9.875 -2.893 1.00 0.00 C ATOM 1349 C LYS A 95 24.548 9.956 -1.503 1.00 0.00 C ATOM 1350 O LYS A 95 24.388 9.049 -0.686 1.00 0.00 O ATOM 1351 CB LYS A 95 24.962 9.319 -3.874 1.00 0.00 C ATOM 1352 CG LYS A 95 26.119 10.272 -4.130 1.00 0.00 C ATOM 1353 CD LYS A 95 27.227 9.631 -4.952 1.00 0.00 C ATOM 1354 CE LYS A 95 28.146 8.770 -4.096 1.00 0.00 C ATOM 1355 NZ LYS A 95 27.453 7.571 -3.549 1.00 0.00 N ATOM 0 H LYS A 95 24.095 11.661 -3.981 1.00 0.00 H new ATOM 0 HA LYS A 95 23.069 9.209 -2.856 1.00 0.00 H new ATOM 0 HB2 LYS A 95 25.353 8.379 -3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 95 24.469 9.093 -4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 95 25.750 11.156 -4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 95 26.526 10.609 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 95 26.787 9.019 -5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 95 27.812 10.409 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 95 29.001 8.452 -4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 95 28.537 9.368 -3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 28.157 6.852 -3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 26.905 7.841 -2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 26.811 7.182 -4.269 1.00 0.00 H new ATOM 1369 N LYS A 96 25.261 11.047 -1.244 1.00 0.00 N ATOM 1370 CA LYS A 96 25.912 11.248 0.044 1.00 0.00 C ATOM 1371 C LYS A 96 24.907 11.643 1.127 1.00 0.00 C ATOM 1372 O LYS A 96 25.277 11.821 2.288 1.00 0.00 O ATOM 1373 CB LYS A 96 26.996 12.318 -0.083 1.00 0.00 C ATOM 1374 CG LYS A 96 28.054 11.983 -1.122 1.00 0.00 C ATOM 1375 CD LYS A 96 29.095 13.083 -1.233 1.00 0.00 C ATOM 1376 CE LYS A 96 30.143 12.753 -2.284 1.00 0.00 C ATOM 1377 NZ LYS A 96 31.171 13.824 -2.400 1.00 0.00 N ATOM 0 H LYS A 96 25.402 11.806 -1.910 1.00 0.00 H new ATOM 0 HA LYS A 96 26.367 10.303 0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 96 26.530 13.268 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 96 27.478 12.454 0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 96 28.542 11.045 -0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 96 27.578 11.832 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 96 28.606 14.024 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 96 29.579 13.226 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 96 30.628 11.811 -2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 96 29.657 12.611 -3.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 31.867 13.560 -3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 30.712 14.718 -2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 31.653 13.943 -1.486 1.00 0.00 H new ATOM 1391 N VAL A 97 23.637 11.774 0.749 1.00 0.00 N ATOM 1392 CA VAL A 97 22.593 12.141 1.699 1.00 0.00 C ATOM 1393 C VAL A 97 21.477 11.100 1.714 1.00 0.00 C ATOM 1394 O VAL A 97 20.955 10.752 2.773 1.00 0.00 O ATOM 1395 CB VAL A 97 21.996 13.526 1.376 1.00 0.00 C ATOM 1396 CG1 VAL A 97 20.904 13.890 2.372 1.00 0.00 C ATOM 1397 CG2 VAL A 97 23.086 14.587 1.365 1.00 0.00 C ATOM 0 H VAL A 97 23.308 11.632 -0.206 1.00 0.00 H new ATOM 0 HA VAL A 97 23.059 12.182 2.684 1.00 0.00 H new ATOM 0 HB VAL A 97 21.548 13.481 0.383 1.00 0.00 H new ATOM 0 HG11 VAL A 97 20.498 14.871 2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 97 20.109 13.146 2.328 1.00 0.00 H new ATOM 0 HG13 VAL A 97 21.323 13.914 3.378 1.00 0.00 H new ATOM 0 HG21 VAL A 97 22.647 15.558 1.135 1.00 0.00 H new ATOM 0 HG22 VAL A 97 23.564 14.628 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 97 23.829 14.337 0.608 1.00 0.00 H new ATOM 1407 N ALA A 98 21.119 10.603 0.535 1.00 0.00 N ATOM 1408 CA ALA A 98 20.068 9.600 0.417 1.00 0.00 C ATOM 1409 C ALA A 98 20.512 8.270 1.018 1.00 0.00 C ATOM 1410 O ALA A 98 19.689 7.480 1.479 1.00 0.00 O ATOM 1411 CB ALA A 98 19.673 9.418 -1.040 1.00 0.00 C ATOM 0 H ALA A 98 21.541 10.878 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 98 19.200 9.950 0.975 1.00 0.00 H new ATOM 0 HB1 ALA A 98 18.887 8.666 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 98 19.308 10.364 -1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 98 20.541 9.093 -1.614 1.00 0.00 H new ATOM 1417 N ALA A 99 21.820 8.032 1.012 1.00 0.00 N ATOM 1418 CA ALA A 99 22.376 6.806 1.556 1.00 0.00 C ATOM 1419 C ALA A 99 22.994 7.053 2.928 1.00 0.00 C ATOM 1420 O ALA A 99 24.179 6.797 3.145 1.00 0.00 O ATOM 1421 CB ALA A 99 23.408 6.223 0.601 1.00 0.00 C ATOM 0 H ALA A 99 22.514 8.677 0.634 1.00 0.00 H new ATOM 0 HA ALA A 99 21.567 6.086 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 99 23.816 5.304 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 99 22.935 6.004 -0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 99 24.213 6.942 0.452 1.00 0.00 H new ATOM 1427 N GLY A 100 22.181 7.556 3.849 1.00 0.00 N ATOM 1428 CA GLY A 100 22.658 7.836 5.190 1.00 0.00 C ATOM 1429 C GLY A 100 21.597 8.481 6.058 1.00 0.00 C ATOM 1430 O GLY A 100 21.586 8.297 7.275 1.00 0.00 O ATOM 0 H GLY A 100 21.198 7.775 3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 100 22.990 6.908 5.656 1.00 0.00 H new ATOM 0 HA3 GLY A 100 23.526 8.493 5.134 1.00 0.00 H new ATOM 1434 N HIS A 101 20.698 9.234 5.431 1.00 0.00 N ATOM 1435 CA HIS A 101 19.623 9.902 6.157 1.00 0.00 C ATOM 1436 C HIS A 101 18.425 8.969 6.346 1.00 0.00 C ATOM 1437 O HIS A 101 17.323 9.415 6.667 1.00 0.00 O ATOM 1438 CB HIS A 101 19.188 11.167 5.412 1.00 0.00 C ATOM 1439 CG HIS A 101 18.124 11.946 6.121 1.00 0.00 C ATOM 1440 ND1 HIS A 101 18.292 12.472 7.385 1.00 0.00 N ATOM 1441 CD2 HIS A 101 16.871 12.289 5.737 1.00 0.00 C ATOM 1442 CE1 HIS A 101 17.189 13.102 7.748 1.00 0.00 C ATOM 1443 NE2 HIS A 101 16.312 13.006 6.765 1.00 0.00 N ATOM 0 H HIS A 101 20.692 9.397 4.424 1.00 0.00 H new ATOM 0 HA HIS A 101 20.001 10.178 7.141 1.00 0.00 H new ATOM 0 HB2 HIS A 101 20.057 11.808 5.263 1.00 0.00 H new ATOM 0 HB3 HIS A 101 18.824 10.889 4.423 1.00 0.00 H new ATOM 0 HD2 HIS A 101 16.400 12.044 4.797 1.00 0.00 H new ATOM 0 HE1 HIS A 101 17.031 13.609 8.688 1.00 0.00 H new ATOM 0 HE2 HIS A 101 15.372 13.401 6.769 1.00 0.00 H new ATOM 1452 N GLU A 102 18.648 7.671 6.151 1.00 0.00 N ATOM 1453 CA GLU A 102 17.593 6.678 6.305 1.00 0.00 C ATOM 1454 C GLU A 102 17.886 5.747 7.480 1.00 0.00 C ATOM 1455 O GLU A 102 17.049 4.923 7.848 1.00 0.00 O ATOM 1456 CB GLU A 102 17.447 5.860 5.021 1.00 0.00 C ATOM 1457 CG GLU A 102 17.083 6.695 3.804 1.00 0.00 C ATOM 1458 CD GLU A 102 16.903 5.855 2.555 1.00 0.00 C ATOM 1459 OE1 GLU A 102 16.027 4.964 2.560 1.00 0.00 O ATOM 1460 OE2 GLU A 102 17.636 6.088 1.571 1.00 0.00 O ATOM 0 H GLU A 102 19.554 7.284 5.885 1.00 0.00 H new ATOM 0 HA GLU A 102 16.660 7.204 6.505 1.00 0.00 H new ATOM 0 HB2 GLU A 102 18.383 5.337 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 102 16.682 5.099 5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 102 16.162 7.242 4.005 1.00 0.00 H new ATOM 0 HG3 GLU A 102 17.863 7.436 3.630 1.00 0.00 H new