USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 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= -4.46! C(o=-4.5!,f=-7.7!) USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 ASN : amide:sc=-0.00369 X(o=-0.0037,f=-0.1) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 LYS NZ :NH3+ 162:sc= -0.0996 (180deg=-0.438) USER MOD Single : A 101 HIS : no HE2:sc= -3.46! C(o=-3.5!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 10.982 1.571 11.408 1.00 0.00 N ATOM 1281 CA ASP A 90 11.603 1.279 10.121 1.00 0.00 C ATOM 1282 C ASP A 90 11.758 2.555 9.301 1.00 0.00 C ATOM 1283 O ASP A 90 10.775 3.228 8.990 1.00 0.00 O ATOM 1284 CB ASP A 90 10.768 0.259 9.345 1.00 0.00 C ATOM 1285 CG ASP A 90 11.400 -0.118 8.018 1.00 0.00 C ATOM 1286 OD1 ASP A 90 11.594 0.784 7.177 1.00 0.00 O ATOM 1287 OD2 ASP A 90 11.700 -1.314 7.822 1.00 0.00 O ATOM 0 HA ASP A 90 12.591 0.858 10.306 1.00 0.00 H new ATOM 0 HB2 ASP A 90 10.640 -0.638 9.951 1.00 0.00 H new ATOM 0 HB3 ASP A 90 9.773 0.668 9.167 1.00 0.00 H new ATOM 1292 N ASN A 91 12.999 2.888 8.961 1.00 0.00 N ATOM 1293 CA ASN A 91 13.282 4.091 8.185 1.00 0.00 C ATOM 1294 C ASN A 91 14.788 4.218 7.900 1.00 0.00 C ATOM 1295 O ASN A 91 15.379 3.324 7.290 1.00 0.00 O ATOM 1296 CB ASN A 91 12.735 5.320 8.924 1.00 0.00 C ATOM 1297 CG ASN A 91 13.193 5.376 10.370 1.00 0.00 C ATOM 1298 OD1 ASN A 91 12.981 4.437 11.137 1.00 0.00 O ATOM 1299 ND2 ASN A 91 13.816 6.485 10.752 1.00 0.00 N ATOM 0 H ASN A 91 13.824 2.343 9.210 1.00 0.00 H new ATOM 0 HA ASN A 91 12.782 4.022 7.219 1.00 0.00 H new ATOM 0 HB2 ASN A 91 13.058 6.224 8.408 1.00 0.00 H new ATOM 0 HB3 ASN A 91 11.646 5.306 8.891 1.00 0.00 H new ATOM 0 HD21 ASN A 91 14.140 6.583 11.714 1.00 0.00 H new ATOM 0 HD22 ASN A 91 13.971 7.239 10.083 1.00 0.00 H new ATOM 1306 N GLN A 92 15.413 5.319 8.330 1.00 0.00 N ATOM 1307 CA GLN A 92 16.840 5.523 8.099 1.00 0.00 C ATOM 1308 C GLN A 92 17.646 4.292 8.509 1.00 0.00 C ATOM 1309 O GLN A 92 18.672 3.971 7.903 1.00 0.00 O ATOM 1310 CB GLN A 92 17.338 6.750 8.867 1.00 0.00 C ATOM 1311 CG GLN A 92 17.036 6.706 10.356 1.00 0.00 C ATOM 1312 CD GLN A 92 17.659 7.863 11.113 1.00 0.00 C ATOM 1313 OE1 GLN A 92 17.371 9.027 10.837 1.00 0.00 O ATOM 1314 NE2 GLN A 92 18.519 7.546 12.074 1.00 0.00 N ATOM 0 H GLN A 92 14.954 6.076 8.836 1.00 0.00 H new ATOM 0 HA GLN A 92 16.983 5.689 7.031 1.00 0.00 H new ATOM 0 HB2 GLN A 92 18.415 6.842 8.727 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.883 7.644 8.440 1.00 0.00 H new ATOM 0 HG2 GLN A 92 15.956 6.719 10.504 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.403 5.767 10.770 1.00 0.00 H new ATOM 0 HE21 GLN A 92 18.728 6.567 12.269 1.00 0.00 H new ATOM 0 HE22 GLN A 92 18.970 8.282 12.618 1.00 0.00 H new ATOM 1323 N ASN A 93 17.173 3.608 9.543 1.00 0.00 N ATOM 1324 CA ASN A 93 17.843 2.414 10.041 1.00 0.00 C ATOM 1325 C ASN A 93 17.737 1.267 9.041 1.00 0.00 C ATOM 1326 O ASN A 93 18.584 0.374 9.016 1.00 0.00 O ATOM 1327 CB ASN A 93 17.240 1.994 11.381 1.00 0.00 C ATOM 1328 CG ASN A 93 17.319 3.090 12.419 1.00 0.00 C ATOM 1329 OD1 ASN A 93 18.401 3.584 12.737 1.00 0.00 O ATOM 1330 ND2 ASN A 93 16.171 3.471 12.958 1.00 0.00 N ATOM 0 H ASN A 93 16.327 3.860 10.054 1.00 0.00 H new ATOM 0 HA ASN A 93 18.898 2.651 10.179 1.00 0.00 H new ATOM 0 HB2 ASN A 93 16.198 1.711 11.234 1.00 0.00 H new ATOM 0 HB3 ASN A 93 17.761 1.110 11.750 1.00 0.00 H new ATOM 0 HD21 ASN A 93 16.159 4.203 13.668 1.00 0.00 H new ATOM 0 HD22 ASN A 93 15.299 3.033 12.663 1.00 0.00 H new ATOM 1337 N ALA A 94 16.691 1.294 8.222 1.00 0.00 N ATOM 1338 CA ALA A 94 16.476 0.254 7.226 1.00 0.00 C ATOM 1339 C ALA A 94 17.227 0.557 5.933 1.00 0.00 C ATOM 1340 O ALA A 94 17.636 -0.357 5.216 1.00 0.00 O ATOM 1341 CB ALA A 94 14.990 0.091 6.948 1.00 0.00 C ATOM 0 H ALA A 94 15.980 2.025 8.229 1.00 0.00 H new ATOM 0 HA ALA A 94 16.867 -0.681 7.628 1.00 0.00 H new ATOM 0 HB1 ALA A 94 14.843 -0.690 6.202 1.00 0.00 H new ATOM 0 HB2 ALA A 94 14.476 -0.186 7.868 1.00 0.00 H new ATOM 0 HB3 ALA A 94 14.584 1.031 6.574 1.00 0.00 H new ATOM 1347 N LYS A 95 17.400 1.841 5.634 1.00 0.00 N ATOM 1348 CA LYS A 95 18.097 2.247 4.417 1.00 0.00 C ATOM 1349 C LYS A 95 19.605 2.070 4.553 1.00 0.00 C ATOM 1350 O LYS A 95 20.265 1.589 3.632 1.00 0.00 O ATOM 1351 CB LYS A 95 17.793 3.706 4.077 1.00 0.00 C ATOM 1352 CG LYS A 95 18.333 4.685 5.103 1.00 0.00 C ATOM 1353 CD LYS A 95 18.170 6.127 4.653 1.00 0.00 C ATOM 1354 CE LYS A 95 18.782 7.093 5.657 1.00 0.00 C ATOM 1355 NZ LYS A 95 18.775 8.495 5.156 1.00 0.00 N ATOM 0 H LYS A 95 17.070 2.614 6.213 1.00 0.00 H new ATOM 0 HA LYS A 95 17.738 1.604 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 95 18.218 3.941 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 95 16.714 3.835 3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 95 17.815 4.540 6.051 1.00 0.00 H new ATOM 0 HG3 LYS A 95 19.388 4.478 5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 95 18.643 6.262 3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 95 17.111 6.353 4.527 1.00 0.00 H new ATOM 0 HE2 LYS A 95 18.229 7.040 6.595 1.00 0.00 H new ATOM 0 HE3 LYS A 95 19.806 6.790 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 19.200 9.121 5.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 19.324 8.551 4.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 17.796 8.794 4.973 1.00 0.00 H new ATOM 1369 N LYS A 96 20.152 2.471 5.698 1.00 0.00 N ATOM 1370 CA LYS A 96 21.589 2.359 5.925 1.00 0.00 C ATOM 1371 C LYS A 96 22.037 0.899 5.925 1.00 0.00 C ATOM 1372 O LYS A 96 23.233 0.609 5.899 1.00 0.00 O ATOM 1373 CB LYS A 96 21.986 3.038 7.237 1.00 0.00 C ATOM 1374 CG LYS A 96 21.472 2.336 8.482 1.00 0.00 C ATOM 1375 CD LYS A 96 21.849 3.108 9.736 1.00 0.00 C ATOM 1376 CE LYS A 96 21.505 2.332 10.999 1.00 0.00 C ATOM 1377 NZ LYS A 96 22.236 1.037 11.071 1.00 0.00 N ATOM 0 H LYS A 96 19.628 2.872 6.475 1.00 0.00 H new ATOM 0 HA LYS A 96 22.094 2.868 5.104 1.00 0.00 H new ATOM 0 HB2 LYS A 96 23.073 3.096 7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 96 21.613 4.062 7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 96 20.388 2.234 8.425 1.00 0.00 H new ATOM 0 HG3 LYS A 96 21.885 1.329 8.533 1.00 0.00 H new ATOM 0 HD2 LYS A 96 22.917 3.326 9.722 1.00 0.00 H new ATOM 0 HD3 LYS A 96 21.329 4.066 9.744 1.00 0.00 H new ATOM 0 HE2 LYS A 96 21.748 2.935 11.873 1.00 0.00 H new ATOM 0 HE3 LYS A 96 20.432 2.145 11.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 22.223 0.685 12.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 21.776 0.343 10.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 23.221 1.177 10.766 1.00 0.00 H new ATOM 1391 N VAL A 97 21.073 -0.018 5.943 1.00 0.00 N ATOM 1392 CA VAL A 97 21.376 -1.442 5.931 1.00 0.00 C ATOM 1393 C VAL A 97 20.988 -2.058 4.592 1.00 0.00 C ATOM 1394 O VAL A 97 21.791 -2.733 3.949 1.00 0.00 O ATOM 1395 CB VAL A 97 20.640 -2.185 7.064 1.00 0.00 C ATOM 1396 CG1 VAL A 97 21.014 -3.660 7.074 1.00 0.00 C ATOM 1397 CG2 VAL A 97 20.943 -1.542 8.409 1.00 0.00 C ATOM 0 H VAL A 97 20.077 0.202 5.966 1.00 0.00 H new ATOM 0 HA VAL A 97 22.450 -1.547 6.086 1.00 0.00 H new ATOM 0 HB VAL A 97 19.568 -2.110 6.883 1.00 0.00 H new ATOM 0 HG11 VAL A 97 20.483 -4.164 7.881 1.00 0.00 H new ATOM 0 HG12 VAL A 97 20.739 -4.112 6.121 1.00 0.00 H new ATOM 0 HG13 VAL A 97 22.088 -3.762 7.227 1.00 0.00 H new ATOM 0 HG21 VAL A 97 20.415 -2.080 9.197 1.00 0.00 H new ATOM 0 HG22 VAL A 97 22.016 -1.583 8.598 1.00 0.00 H new ATOM 0 HG23 VAL A 97 20.616 -0.502 8.397 1.00 0.00 H new ATOM 1407 N ALA A 98 19.751 -1.811 4.175 1.00 0.00 N ATOM 1408 CA ALA A 98 19.244 -2.331 2.910 1.00 0.00 C ATOM 1409 C ALA A 98 20.183 -1.989 1.756 1.00 0.00 C ATOM 1410 O ALA A 98 20.427 -2.815 0.876 1.00 0.00 O ATOM 1411 CB ALA A 98 17.851 -1.787 2.636 1.00 0.00 C ATOM 0 H ALA A 98 19.078 -1.251 4.698 1.00 0.00 H new ATOM 0 HA ALA A 98 19.190 -3.417 2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 98 17.485 -2.183 1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 98 17.178 -2.088 3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 98 17.889 -0.699 2.583 1.00 0.00 H new ATOM 1417 N ALA A 99 20.707 -0.769 1.768 1.00 0.00 N ATOM 1418 CA ALA A 99 21.618 -0.322 0.728 1.00 0.00 C ATOM 1419 C ALA A 99 23.062 -0.654 1.087 1.00 0.00 C ATOM 1420 O ALA A 99 23.907 0.236 1.201 1.00 0.00 O ATOM 1421 CB ALA A 99 21.456 1.173 0.490 1.00 0.00 C ATOM 0 H ALA A 99 20.515 -0.073 2.488 1.00 0.00 H new ATOM 0 HA ALA A 99 21.370 -0.851 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 99 22.145 1.494 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 99 20.432 1.383 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 99 21.675 1.714 1.411 1.00 0.00 H new ATOM 1427 N GLY A 100 23.339 -1.941 1.267 1.00 0.00 N ATOM 1428 CA GLY A 100 24.682 -2.370 1.614 1.00 0.00 C ATOM 1429 C GLY A 100 24.713 -3.762 2.218 1.00 0.00 C ATOM 1430 O GLY A 100 25.733 -4.449 2.157 1.00 0.00 O ATOM 0 H GLY A 100 22.658 -2.695 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 100 25.307 -2.351 0.721 1.00 0.00 H new ATOM 0 HA3 GLY A 100 25.114 -1.662 2.321 1.00 0.00 H new ATOM 1434 N HIS A 101 23.594 -4.178 2.805 1.00 0.00 N ATOM 1435 CA HIS A 101 23.498 -5.496 3.425 1.00 0.00 C ATOM 1436 C HIS A 101 23.631 -6.607 2.384 1.00 0.00 C ATOM 1437 O HIS A 101 23.828 -7.773 2.724 1.00 0.00 O ATOM 1438 CB HIS A 101 22.167 -5.633 4.175 1.00 0.00 C ATOM 1439 CG HIS A 101 20.983 -5.834 3.277 1.00 0.00 C ATOM 1440 ND1 HIS A 101 20.683 -4.997 2.223 1.00 0.00 N ATOM 1441 CD2 HIS A 101 20.020 -6.787 3.282 1.00 0.00 C ATOM 1442 CE1 HIS A 101 19.588 -5.425 1.620 1.00 0.00 C ATOM 1443 NE2 HIS A 101 19.167 -6.510 2.243 1.00 0.00 N ATOM 0 H HIS A 101 22.741 -3.621 2.864 1.00 0.00 H new ATOM 0 HA HIS A 101 24.320 -5.596 4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 101 22.235 -6.474 4.865 1.00 0.00 H new ATOM 0 HB3 HIS A 101 22.007 -4.739 4.777 1.00 0.00 H new ATOM 0 HD1 HIS A 101 21.223 -4.175 1.951 1.00 0.00 H new ATOM 0 HD2 HIS A 101 19.939 -7.611 3.975 1.00 0.00 H new ATOM 0 HE1 HIS A 101 19.118 -4.965 0.763 1.00 0.00 H new ATOM 1452 N GLU A 102 23.515 -6.232 1.117 1.00 0.00 N ATOM 1453 CA GLU A 102 23.614 -7.185 0.017 1.00 0.00 C ATOM 1454 C GLU A 102 25.043 -7.697 -0.152 1.00 0.00 C ATOM 1455 O GLU A 102 25.269 -8.710 -0.813 1.00 0.00 O ATOM 1456 CB GLU A 102 23.139 -6.536 -1.284 1.00 0.00 C ATOM 1457 CG GLU A 102 21.725 -5.982 -1.207 1.00 0.00 C ATOM 1458 CD GLU A 102 21.274 -5.353 -2.511 1.00 0.00 C ATOM 1459 OE1 GLU A 102 21.239 -6.068 -3.534 1.00 0.00 O ATOM 1460 OE2 GLU A 102 20.955 -4.146 -2.508 1.00 0.00 O ATOM 0 H GLU A 102 23.351 -5.269 0.823 1.00 0.00 H new ATOM 0 HA GLU A 102 22.975 -8.036 0.254 1.00 0.00 H new ATOM 0 HB2 GLU A 102 23.822 -5.729 -1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 102 23.189 -7.272 -2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 102 21.038 -6.785 -0.938 1.00 0.00 H new ATOM 0 HG3 GLU A 102 21.673 -5.238 -0.412 1.00 0.00 H new