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= -0.503 K(o=-0.5,f=0) USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 ASN : amide:sc= -0.48 K(o=-0.48,f=-2.6!) USER MOD Single : A 95 LYS NZ :NH3+ 133:sc= -0.095 (180deg=-0.481) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS : no HE2:sc= -1.61! C(o=-1.6!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 17.779 -10.785 -12.287 1.00 0.00 N ATOM 1281 CA ASP A 90 16.705 -9.921 -11.810 1.00 0.00 C ATOM 1282 C ASP A 90 16.949 -9.500 -10.364 1.00 0.00 C ATOM 1283 O ASP A 90 16.332 -10.029 -9.440 1.00 0.00 O ATOM 1284 CB ASP A 90 15.357 -10.637 -11.922 1.00 0.00 C ATOM 1285 CG ASP A 90 15.022 -11.024 -13.349 1.00 0.00 C ATOM 1286 OD1 ASP A 90 14.930 -10.118 -14.204 1.00 0.00 O ATOM 1287 OD2 ASP A 90 14.852 -12.233 -13.612 1.00 0.00 O ATOM 0 HA ASP A 90 16.687 -9.027 -12.434 1.00 0.00 H new ATOM 0 HB2 ASP A 90 15.372 -11.532 -11.300 1.00 0.00 H new ATOM 0 HB3 ASP A 90 14.572 -9.990 -11.531 1.00 0.00 H new ATOM 1292 N ASN A 91 17.854 -8.546 -10.176 1.00 0.00 N ATOM 1293 CA ASN A 91 18.180 -8.055 -8.842 1.00 0.00 C ATOM 1294 C ASN A 91 19.176 -6.901 -8.914 1.00 0.00 C ATOM 1295 O ASN A 91 18.807 -5.739 -8.745 1.00 0.00 O ATOM 1296 CB ASN A 91 18.746 -9.190 -7.984 1.00 0.00 C ATOM 1297 CG ASN A 91 19.141 -8.728 -6.595 1.00 0.00 C ATOM 1298 OD1 ASN A 91 18.311 -8.234 -5.832 1.00 0.00 O ATOM 1299 ND2 ASN A 91 20.416 -8.888 -6.260 1.00 0.00 N ATOM 0 H ASN A 91 18.375 -8.097 -10.930 1.00 0.00 H new ATOM 0 HA ASN A 91 17.264 -7.686 -8.381 1.00 0.00 H new ATOM 0 HB2 ASN A 91 18.003 -9.984 -7.902 1.00 0.00 H new ATOM 0 HB3 ASN A 91 19.616 -9.618 -8.482 1.00 0.00 H new ATOM 0 HD21 ASN A 91 20.742 -8.597 -5.338 1.00 0.00 H new ATOM 0 HD22 ASN A 91 21.070 -9.302 -6.924 1.00 0.00 H new ATOM 1306 N GLN A 92 20.440 -7.228 -9.164 1.00 0.00 N ATOM 1307 CA GLN A 92 21.486 -6.216 -9.257 1.00 0.00 C ATOM 1308 C GLN A 92 21.274 -5.326 -10.477 1.00 0.00 C ATOM 1309 O GLN A 92 21.189 -4.102 -10.362 1.00 0.00 O ATOM 1310 CB GLN A 92 22.862 -6.880 -9.326 1.00 0.00 C ATOM 1311 CG GLN A 92 23.201 -7.712 -8.101 1.00 0.00 C ATOM 1312 CD GLN A 92 24.571 -8.354 -8.192 1.00 0.00 C ATOM 1313 OE1 GLN A 92 25.585 -7.665 -8.305 1.00 0.00 O ATOM 1314 NE2 GLN A 92 24.608 -9.680 -8.145 1.00 0.00 N ATOM 0 H GLN A 92 20.764 -8.185 -9.306 1.00 0.00 H new ATOM 0 HA GLN A 92 21.436 -5.594 -8.364 1.00 0.00 H new ATOM 0 HB2 GLN A 92 22.904 -7.517 -10.210 1.00 0.00 H new ATOM 0 HB3 GLN A 92 23.622 -6.109 -9.452 1.00 0.00 H new ATOM 0 HG2 GLN A 92 23.159 -7.080 -7.214 1.00 0.00 H new ATOM 0 HG3 GLN A 92 22.447 -8.489 -7.975 1.00 0.00 H new ATOM 0 HE21 GLN A 92 23.742 -10.211 -8.051 1.00 0.00 H new ATOM 0 HE22 GLN A 92 25.502 -10.168 -8.203 1.00 0.00 H new ATOM 1323 N ASN A 93 21.188 -5.950 -11.646 1.00 0.00 N ATOM 1324 CA ASN A 93 20.984 -5.219 -12.890 1.00 0.00 C ATOM 1325 C ASN A 93 19.606 -4.562 -12.926 1.00 0.00 C ATOM 1326 O ASN A 93 19.345 -3.696 -13.760 1.00 0.00 O ATOM 1327 CB ASN A 93 21.144 -6.155 -14.089 1.00 0.00 C ATOM 1328 CG ASN A 93 20.150 -7.299 -14.064 1.00 0.00 C ATOM 1329 OD1 ASN A 93 18.938 -7.085 -14.086 1.00 0.00 O ATOM 1330 ND2 ASN A 93 20.660 -8.524 -14.017 1.00 0.00 N ATOM 0 H ASN A 93 21.256 -6.962 -11.758 1.00 0.00 H new ATOM 0 HA ASN A 93 21.739 -4.435 -12.943 1.00 0.00 H new ATOM 0 HB2 ASN A 93 21.017 -5.586 -15.010 1.00 0.00 H new ATOM 0 HB3 ASN A 93 22.157 -6.557 -14.100 1.00 0.00 H new ATOM 0 HD21 ASN A 93 20.040 -9.334 -13.998 1.00 0.00 H new ATOM 0 HD22 ASN A 93 21.671 -8.655 -14.000 1.00 0.00 H new ATOM 1337 N ALA A 94 18.726 -4.978 -12.019 1.00 0.00 N ATOM 1338 CA ALA A 94 17.378 -4.428 -11.957 1.00 0.00 C ATOM 1339 C ALA A 94 17.267 -3.337 -10.896 1.00 0.00 C ATOM 1340 O ALA A 94 16.361 -2.504 -10.948 1.00 0.00 O ATOM 1341 CB ALA A 94 16.371 -5.535 -11.684 1.00 0.00 C ATOM 0 H ALA A 94 18.923 -5.693 -11.319 1.00 0.00 H new ATOM 0 HA ALA A 94 17.157 -3.975 -12.923 1.00 0.00 H new ATOM 0 HB1 ALA A 94 15.368 -5.111 -11.640 1.00 0.00 H new ATOM 0 HB2 ALA A 94 16.418 -6.275 -12.483 1.00 0.00 H new ATOM 0 HB3 ALA A 94 16.605 -6.013 -10.733 1.00 0.00 H new ATOM 1347 N LYS A 95 18.183 -3.343 -9.930 1.00 0.00 N ATOM 1348 CA LYS A 95 18.164 -2.347 -8.864 1.00 0.00 C ATOM 1349 C LYS A 95 18.958 -1.106 -9.253 1.00 0.00 C ATOM 1350 O LYS A 95 18.534 0.019 -8.987 1.00 0.00 O ATOM 1351 CB LYS A 95 18.722 -2.928 -7.565 1.00 0.00 C ATOM 1352 CG LYS A 95 20.200 -3.273 -7.630 1.00 0.00 C ATOM 1353 CD LYS A 95 20.700 -3.829 -6.306 1.00 0.00 C ATOM 1354 CE LYS A 95 22.212 -3.989 -6.300 1.00 0.00 C ATOM 1355 NZ LYS A 95 22.908 -2.691 -6.523 1.00 0.00 N ATOM 0 H LYS A 95 18.942 -4.021 -9.864 1.00 0.00 H new ATOM 0 HA LYS A 95 17.124 -2.060 -8.707 1.00 0.00 H new ATOM 0 HB2 LYS A 95 18.561 -2.212 -6.759 1.00 0.00 H new ATOM 0 HB3 LYS A 95 18.160 -3.826 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 95 20.370 -4.004 -8.420 1.00 0.00 H new ATOM 0 HG3 LYS A 95 20.772 -2.382 -7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 95 20.401 -3.164 -5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 95 20.231 -4.794 -6.116 1.00 0.00 H new ATOM 0 HE2 LYS A 95 22.529 -4.412 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 95 22.505 -4.696 -7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 23.671 -2.582 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 23.311 -2.673 -7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 22.229 -1.910 -6.419 1.00 0.00 H new ATOM 1369 N LYS A 96 20.112 -1.309 -9.885 1.00 0.00 N ATOM 1370 CA LYS A 96 20.950 -0.189 -10.302 1.00 0.00 C ATOM 1371 C LYS A 96 20.382 0.493 -11.547 1.00 0.00 C ATOM 1372 O LYS A 96 20.959 1.456 -12.053 1.00 0.00 O ATOM 1373 CB LYS A 96 22.384 -0.656 -10.572 1.00 0.00 C ATOM 1374 CG LYS A 96 22.518 -1.576 -11.774 1.00 0.00 C ATOM 1375 CD LYS A 96 23.968 -1.972 -12.008 1.00 0.00 C ATOM 1376 CE LYS A 96 24.114 -2.869 -13.226 1.00 0.00 C ATOM 1377 NZ LYS A 96 25.535 -3.230 -13.482 1.00 0.00 N ATOM 0 H LYS A 96 20.485 -2.230 -10.117 1.00 0.00 H new ATOM 0 HA LYS A 96 20.961 0.535 -9.487 1.00 0.00 H new ATOM 0 HB2 LYS A 96 23.017 0.218 -10.724 1.00 0.00 H new ATOM 0 HB3 LYS A 96 22.760 -1.172 -9.689 1.00 0.00 H new ATOM 0 HG2 LYS A 96 21.915 -2.471 -11.619 1.00 0.00 H new ATOM 0 HG3 LYS A 96 22.127 -1.078 -12.661 1.00 0.00 H new ATOM 0 HD2 LYS A 96 24.574 -1.076 -12.141 1.00 0.00 H new ATOM 0 HD3 LYS A 96 24.351 -2.488 -11.128 1.00 0.00 H new ATOM 0 HE2 LYS A 96 23.529 -3.777 -13.080 1.00 0.00 H new ATOM 0 HE3 LYS A 96 23.705 -2.363 -14.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 25.592 -3.842 -14.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 26.089 -2.365 -13.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 25.919 -3.735 -12.658 1.00 0.00 H new ATOM 1391 N VAL A 97 19.248 -0.005 -12.037 1.00 0.00 N ATOM 1392 CA VAL A 97 18.611 0.565 -13.218 1.00 0.00 C ATOM 1393 C VAL A 97 17.247 1.155 -12.871 1.00 0.00 C ATOM 1394 O VAL A 97 16.858 2.197 -13.398 1.00 0.00 O ATOM 1395 CB VAL A 97 18.439 -0.490 -14.329 1.00 0.00 C ATOM 1396 CG1 VAL A 97 17.551 -1.630 -13.855 1.00 0.00 C ATOM 1397 CG2 VAL A 97 17.876 0.147 -15.591 1.00 0.00 C ATOM 0 H VAL A 97 18.754 -0.801 -11.634 1.00 0.00 H new ATOM 0 HA VAL A 97 19.265 1.357 -13.582 1.00 0.00 H new ATOM 0 HB VAL A 97 19.420 -0.902 -14.565 1.00 0.00 H new ATOM 0 HG11 VAL A 97 17.443 -2.363 -14.654 1.00 0.00 H new ATOM 0 HG12 VAL A 97 18.003 -2.106 -12.985 1.00 0.00 H new ATOM 0 HG13 VAL A 97 16.570 -1.239 -13.586 1.00 0.00 H new ATOM 0 HG21 VAL A 97 17.762 -0.614 -16.363 1.00 0.00 H new ATOM 0 HG22 VAL A 97 16.905 0.590 -15.372 1.00 0.00 H new ATOM 0 HG23 VAL A 97 18.558 0.922 -15.943 1.00 0.00 H new ATOM 1407 N ALA A 98 16.526 0.480 -11.982 1.00 0.00 N ATOM 1408 CA ALA A 98 15.207 0.934 -11.563 1.00 0.00 C ATOM 1409 C ALA A 98 15.310 2.109 -10.596 1.00 0.00 C ATOM 1410 O ALA A 98 14.398 2.930 -10.502 1.00 0.00 O ATOM 1411 CB ALA A 98 14.435 -0.210 -10.924 1.00 0.00 C ATOM 0 H ALA A 98 16.834 -0.385 -11.538 1.00 0.00 H new ATOM 0 HA ALA A 98 14.669 1.273 -12.448 1.00 0.00 H new ATOM 0 HB1 ALA A 98 13.451 0.143 -10.615 1.00 0.00 H new ATOM 0 HB2 ALA A 98 14.321 -1.019 -11.645 1.00 0.00 H new ATOM 0 HB3 ALA A 98 14.979 -0.575 -10.053 1.00 0.00 H new ATOM 1417 N ALA A 99 16.427 2.185 -9.878 1.00 0.00 N ATOM 1418 CA ALA A 99 16.647 3.258 -8.921 1.00 0.00 C ATOM 1419 C ALA A 99 17.156 4.516 -9.617 1.00 0.00 C ATOM 1420 O ALA A 99 18.230 5.026 -9.298 1.00 0.00 O ATOM 1421 CB ALA A 99 17.625 2.812 -7.843 1.00 0.00 C ATOM 0 H ALA A 99 17.193 1.514 -9.943 1.00 0.00 H new ATOM 0 HA ALA A 99 15.693 3.496 -8.451 1.00 0.00 H new ATOM 0 HB1 ALA A 99 17.780 3.625 -7.134 1.00 0.00 H new ATOM 0 HB2 ALA A 99 17.220 1.946 -7.320 1.00 0.00 H new ATOM 0 HB3 ALA A 99 18.577 2.545 -8.303 1.00 0.00 H new ATOM 1427 N GLY A 100 16.376 5.009 -10.572 1.00 0.00 N ATOM 1428 CA GLY A 100 16.759 6.200 -11.305 1.00 0.00 C ATOM 1429 C GLY A 100 15.967 6.362 -12.586 1.00 0.00 C ATOM 1430 O GLY A 100 15.667 7.481 -13.003 1.00 0.00 O ATOM 0 H GLY A 100 15.483 4.604 -10.852 1.00 0.00 H new ATOM 0 HA2 GLY A 100 16.610 7.076 -10.674 1.00 0.00 H new ATOM 0 HA3 GLY A 100 17.822 6.154 -11.540 1.00 0.00 H new ATOM 1434 N HIS A 101 15.624 5.239 -13.208 1.00 0.00 N ATOM 1435 CA HIS A 101 14.855 5.256 -14.448 1.00 0.00 C ATOM 1436 C HIS A 101 13.413 5.683 -14.187 1.00 0.00 C ATOM 1437 O HIS A 101 12.665 5.996 -15.113 1.00 0.00 O ATOM 1438 CB HIS A 101 14.892 3.874 -15.107 1.00 0.00 C ATOM 1439 CG HIS A 101 14.201 3.811 -16.435 1.00 0.00 C ATOM 1440 ND1 HIS A 101 12.843 3.991 -16.590 1.00 0.00 N ATOM 1441 CD2 HIS A 101 14.692 3.586 -17.678 1.00 0.00 C ATOM 1442 CE1 HIS A 101 12.528 3.880 -17.869 1.00 0.00 C ATOM 1443 NE2 HIS A 101 13.631 3.635 -18.549 1.00 0.00 N ATOM 0 H HIS A 101 15.866 4.306 -12.874 1.00 0.00 H new ATOM 0 HA HIS A 101 15.306 5.982 -15.124 1.00 0.00 H new ATOM 0 HB2 HIS A 101 15.932 3.572 -15.236 1.00 0.00 H new ATOM 0 HB3 HIS A 101 14.431 3.150 -14.435 1.00 0.00 H new ATOM 0 HD1 HIS A 101 12.184 4.180 -15.835 1.00 0.00 H new ATOM 0 HD2 HIS A 101 15.725 3.402 -17.936 1.00 0.00 H new ATOM 0 HE1 HIS A 101 11.536 3.974 -18.286 1.00 0.00 H new ATOM 1452 N GLU A 102 13.037 5.705 -12.916 1.00 0.00 N ATOM 1453 CA GLU A 102 11.694 6.101 -12.515 1.00 0.00 C ATOM 1454 C GLU A 102 11.627 7.605 -12.317 1.00 0.00 C ATOM 1455 O GLU A 102 10.626 8.246 -12.635 1.00 0.00 O ATOM 1456 CB GLU A 102 11.308 5.409 -11.209 1.00 0.00 C ATOM 1457 CG GLU A 102 11.492 3.900 -11.239 1.00 0.00 C ATOM 1458 CD GLU A 102 11.110 3.239 -9.930 1.00 0.00 C ATOM 1459 OE1 GLU A 102 11.722 3.575 -8.894 1.00 0.00 O ATOM 1460 OE2 GLU A 102 10.197 2.386 -9.939 1.00 0.00 O ATOM 0 H GLU A 102 13.648 5.451 -12.140 1.00 0.00 H new ATOM 0 HA GLU A 102 11.000 5.806 -13.303 1.00 0.00 H new ATOM 0 HB2 GLU A 102 11.907 5.823 -10.398 1.00 0.00 H new ATOM 0 HB3 GLU A 102 10.266 5.635 -10.983 1.00 0.00 H new ATOM 0 HG2 GLU A 102 10.888 3.480 -12.043 1.00 0.00 H new ATOM 0 HG3 GLU A 102 12.532 3.669 -11.468 1.00 0.00 H new