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= -1.13 K(o=-1.1,f=-2.5) USER MOD Single : A 92 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 93 ASN : amide:sc= -0.532 K(o=-0.53,f=-3.1!) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 LYS NZ :NH3+ -167:sc= -0.0418 (180deg=-0.255) USER MOD Single : A 101 HIS : no HD1:sc= -0.438 X(o=-0.44,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 11.045 -6.680 12.883 1.00 0.00 N ATOM 1281 CA ASP A 90 10.736 -5.369 12.327 1.00 0.00 C ATOM 1282 C ASP A 90 11.994 -4.712 11.767 1.00 0.00 C ATOM 1283 O ASP A 90 12.214 -3.513 11.941 1.00 0.00 O ATOM 1284 CB ASP A 90 10.107 -4.474 13.397 1.00 0.00 C ATOM 1285 CG ASP A 90 9.672 -3.127 12.849 1.00 0.00 C ATOM 1286 OD1 ASP A 90 9.837 -2.898 11.632 1.00 0.00 O ATOM 1287 OD2 ASP A 90 9.165 -2.302 13.638 1.00 0.00 O ATOM 0 HA ASP A 90 10.023 -5.501 11.513 1.00 0.00 H new ATOM 0 HB2 ASP A 90 9.245 -4.982 13.829 1.00 0.00 H new ATOM 0 HB3 ASP A 90 10.824 -4.320 14.204 1.00 0.00 H new ATOM 1292 N ASN A 91 12.818 -5.508 11.093 1.00 0.00 N ATOM 1293 CA ASN A 91 14.055 -5.008 10.506 1.00 0.00 C ATOM 1294 C ASN A 91 14.176 -5.439 9.049 1.00 0.00 C ATOM 1295 O ASN A 91 14.491 -4.630 8.176 1.00 0.00 O ATOM 1296 CB ASN A 91 15.263 -5.508 11.302 1.00 0.00 C ATOM 1297 CG ASN A 91 15.346 -7.021 11.339 1.00 0.00 C ATOM 1298 OD1 ASN A 91 14.433 -7.693 11.820 1.00 0.00 O ATOM 1299 ND2 ASN A 91 16.445 -7.566 10.830 1.00 0.00 N ATOM 0 H ASN A 91 12.651 -6.503 10.940 1.00 0.00 H new ATOM 0 HA ASN A 91 14.032 -3.919 10.544 1.00 0.00 H new ATOM 0 HB2 ASN A 91 16.176 -5.108 10.861 1.00 0.00 H new ATOM 0 HB3 ASN A 91 15.207 -5.125 12.321 1.00 0.00 H new ATOM 0 HD21 ASN A 91 16.557 -8.580 10.827 1.00 0.00 H new ATOM 0 HD22 ASN A 91 17.177 -6.971 10.442 1.00 0.00 H new ATOM 1306 N GLN A 92 13.920 -6.718 8.790 1.00 0.00 N ATOM 1307 CA GLN A 92 13.997 -7.252 7.436 1.00 0.00 C ATOM 1308 C GLN A 92 12.853 -6.720 6.581 1.00 0.00 C ATOM 1309 O GLN A 92 13.053 -5.885 5.701 1.00 0.00 O ATOM 1310 CB GLN A 92 13.964 -8.782 7.465 1.00 0.00 C ATOM 1311 CG GLN A 92 15.115 -9.402 8.244 1.00 0.00 C ATOM 1312 CD GLN A 92 15.082 -10.925 8.274 1.00 0.00 C ATOM 1313 OE1 GLN A 92 14.082 -11.531 7.634 1.00 0.00 O flip ATOM 1314 NE2 GLN A 92 15.954 -11.555 8.872 1.00 0.00 N flip ATOM 0 H GLN A 92 13.658 -7.402 9.500 1.00 0.00 H new ATOM 0 HA GLN A 92 14.939 -6.928 6.994 1.00 0.00 H new ATOM 0 HB2 GLN A 92 13.021 -9.108 7.905 1.00 0.00 H new ATOM 0 HB3 GLN A 92 13.985 -9.157 6.442 1.00 0.00 H new ATOM 0 HG2 GLN A 92 16.057 -9.076 7.804 1.00 0.00 H new ATOM 0 HG3 GLN A 92 15.094 -9.026 9.267 1.00 0.00 H new ATOM 0 HE21 GLN A 92 16.705 -11.058 9.351 1.00 0.00 H new ATOM 0 HE22 GLN A 92 15.926 -12.574 8.889 1.00 0.00 H new ATOM 1323 N ASN A 93 11.647 -7.201 6.851 1.00 0.00 N ATOM 1324 CA ASN A 93 10.468 -6.766 6.108 1.00 0.00 C ATOM 1325 C ASN A 93 10.354 -5.242 6.097 1.00 0.00 C ATOM 1326 O ASN A 93 9.692 -4.668 5.232 1.00 0.00 O ATOM 1327 CB ASN A 93 9.205 -7.378 6.714 1.00 0.00 C ATOM 1328 CG ASN A 93 9.010 -6.983 8.164 1.00 0.00 C ATOM 1329 OD1 ASN A 93 8.881 -5.802 8.485 1.00 0.00 O ATOM 1330 ND2 ASN A 93 8.989 -7.972 9.049 1.00 0.00 N ATOM 0 H ASN A 93 11.458 -7.891 7.577 1.00 0.00 H new ATOM 0 HA ASN A 93 10.575 -7.109 5.079 1.00 0.00 H new ATOM 0 HB2 ASN A 93 8.337 -7.062 6.134 1.00 0.00 H new ATOM 0 HB3 ASN A 93 9.259 -8.464 6.640 1.00 0.00 H new ATOM 0 HD21 ASN A 93 8.862 -7.767 10.040 1.00 0.00 H new ATOM 0 HD22 ASN A 93 9.100 -8.937 8.738 1.00 0.00 H new ATOM 1337 N ALA A 94 10.997 -4.593 7.065 1.00 0.00 N ATOM 1338 CA ALA A 94 10.959 -3.141 7.165 1.00 0.00 C ATOM 1339 C ALA A 94 12.088 -2.486 6.372 1.00 0.00 C ATOM 1340 O ALA A 94 11.963 -1.340 5.940 1.00 0.00 O ATOM 1341 CB ALA A 94 11.025 -2.714 8.623 1.00 0.00 C ATOM 0 H ALA A 94 11.549 -5.052 7.789 1.00 0.00 H new ATOM 0 HA ALA A 94 10.016 -2.806 6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 94 10.996 -1.626 8.685 1.00 0.00 H new ATOM 0 HB2 ALA A 94 10.175 -3.131 9.163 1.00 0.00 H new ATOM 0 HB3 ALA A 94 11.951 -3.078 9.067 1.00 0.00 H new ATOM 1347 N LYS A 95 13.195 -3.205 6.187 1.00 0.00 N ATOM 1348 CA LYS A 95 14.331 -2.657 5.450 1.00 0.00 C ATOM 1349 C LYS A 95 14.173 -2.866 3.947 1.00 0.00 C ATOM 1350 O LYS A 95 14.519 -1.989 3.156 1.00 0.00 O ATOM 1351 CB LYS A 95 15.648 -3.266 5.931 1.00 0.00 C ATOM 1352 CG LYS A 95 15.822 -4.734 5.582 1.00 0.00 C ATOM 1353 CD LYS A 95 17.096 -5.300 6.187 1.00 0.00 C ATOM 1354 CE LYS A 95 17.361 -6.719 5.709 1.00 0.00 C ATOM 1355 NZ LYS A 95 18.621 -7.270 6.280 1.00 0.00 N ATOM 0 H LYS A 95 13.328 -4.155 6.532 1.00 0.00 H new ATOM 0 HA LYS A 95 14.354 -1.585 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 95 16.475 -2.702 5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 95 15.714 -3.151 7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 95 14.963 -5.300 5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 95 15.848 -4.851 4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 95 17.940 -4.663 5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 95 17.019 -5.290 7.274 1.00 0.00 H new ATOM 0 HE2 LYS A 95 16.525 -7.359 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 95 17.420 -6.731 4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 18.766 -8.239 5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 19.423 -6.674 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 18.555 -7.283 7.318 1.00 0.00 H new ATOM 1369 N LYS A 96 13.635 -4.019 3.551 1.00 0.00 N ATOM 1370 CA LYS A 96 13.426 -4.301 2.133 1.00 0.00 C ATOM 1371 C LYS A 96 12.538 -3.236 1.495 1.00 0.00 C ATOM 1372 O LYS A 96 12.489 -3.108 0.271 1.00 0.00 O ATOM 1373 CB LYS A 96 12.800 -5.685 1.926 1.00 0.00 C ATOM 1374 CG LYS A 96 13.779 -6.841 2.074 1.00 0.00 C ATOM 1375 CD LYS A 96 14.186 -7.059 3.520 1.00 0.00 C ATOM 1376 CE LYS A 96 15.198 -8.185 3.649 1.00 0.00 C ATOM 1377 NZ LYS A 96 14.666 -9.472 3.122 1.00 0.00 N ATOM 0 H LYS A 96 13.340 -4.763 4.183 1.00 0.00 H new ATOM 0 HA LYS A 96 14.404 -4.287 1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 96 11.990 -5.816 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 96 12.355 -5.725 0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 96 13.326 -7.752 1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 96 14.667 -6.644 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 96 14.610 -6.139 3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 96 13.304 -7.291 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 96 16.107 -7.920 3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 96 15.473 -8.308 4.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 15.285 -10.252 3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 13.707 -9.629 3.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 14.634 -9.435 2.083 1.00 0.00 H new ATOM 1391 N VAL A 97 11.836 -2.472 2.331 1.00 0.00 N ATOM 1392 CA VAL A 97 10.952 -1.420 1.844 1.00 0.00 C ATOM 1393 C VAL A 97 11.553 -0.041 2.097 1.00 0.00 C ATOM 1394 O VAL A 97 11.309 0.901 1.344 1.00 0.00 O ATOM 1395 CB VAL A 97 9.566 -1.498 2.515 1.00 0.00 C ATOM 1396 CG1 VAL A 97 8.633 -0.436 1.952 1.00 0.00 C ATOM 1397 CG2 VAL A 97 8.968 -2.886 2.344 1.00 0.00 C ATOM 0 H VAL A 97 11.864 -2.563 3.347 1.00 0.00 H new ATOM 0 HA VAL A 97 10.836 -1.571 0.771 1.00 0.00 H new ATOM 0 HB VAL A 97 9.691 -1.307 3.581 1.00 0.00 H new ATOM 0 HG11 VAL A 97 7.661 -0.510 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 97 9.056 0.552 2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 97 8.513 -0.589 0.879 1.00 0.00 H new ATOM 0 HG21 VAL A 97 7.990 -2.922 2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 97 8.860 -3.107 1.282 1.00 0.00 H new ATOM 0 HG23 VAL A 97 9.625 -3.624 2.803 1.00 0.00 H new ATOM 1407 N ALA A 98 12.341 0.071 3.163 1.00 0.00 N ATOM 1408 CA ALA A 98 12.977 1.334 3.515 1.00 0.00 C ATOM 1409 C ALA A 98 13.832 1.856 2.365 1.00 0.00 C ATOM 1410 O ALA A 98 13.928 3.063 2.147 1.00 0.00 O ATOM 1411 CB ALA A 98 13.821 1.169 4.770 1.00 0.00 C ATOM 0 H ALA A 98 12.554 -0.699 3.797 1.00 0.00 H new ATOM 0 HA ALA A 98 12.193 2.065 3.712 1.00 0.00 H new ATOM 0 HB1 ALA A 98 14.290 2.120 5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 98 13.186 0.849 5.596 1.00 0.00 H new ATOM 0 HB3 ALA A 98 14.593 0.420 4.594 1.00 0.00 H new ATOM 1417 N ALA A 99 14.449 0.936 1.631 1.00 0.00 N ATOM 1418 CA ALA A 99 15.293 1.297 0.504 1.00 0.00 C ATOM 1419 C ALA A 99 14.458 1.519 -0.753 1.00 0.00 C ATOM 1420 O ALA A 99 14.675 0.874 -1.780 1.00 0.00 O ATOM 1421 CB ALA A 99 16.343 0.222 0.264 1.00 0.00 C ATOM 0 H ALA A 99 14.378 -0.068 1.799 1.00 0.00 H new ATOM 0 HA ALA A 99 15.799 2.232 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 99 16.968 0.506 -0.583 1.00 0.00 H new ATOM 0 HB2 ALA A 99 16.964 0.115 1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 99 15.850 -0.726 0.050 1.00 0.00 H new ATOM 1427 N GLY A 100 13.500 2.435 -0.664 1.00 0.00 N ATOM 1428 CA GLY A 100 12.643 2.727 -1.798 1.00 0.00 C ATOM 1429 C GLY A 100 11.403 3.503 -1.404 1.00 0.00 C ATOM 1430 O GLY A 100 10.846 4.248 -2.211 1.00 0.00 O ATOM 0 H GLY A 100 13.301 2.981 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 100 13.205 3.298 -2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 100 12.347 1.793 -2.275 1.00 0.00 H new ATOM 1434 N HIS A 101 10.970 3.332 -0.159 1.00 0.00 N ATOM 1435 CA HIS A 101 9.789 4.026 0.342 1.00 0.00 C ATOM 1436 C HIS A 101 10.104 5.483 0.686 1.00 0.00 C ATOM 1437 O HIS A 101 9.225 6.227 1.121 1.00 0.00 O ATOM 1438 CB HIS A 101 9.236 3.307 1.574 1.00 0.00 C ATOM 1439 CG HIS A 101 8.002 3.943 2.136 1.00 0.00 C ATOM 1440 ND1 HIS A 101 6.836 4.089 1.414 1.00 0.00 N ATOM 1441 CD2 HIS A 101 7.755 4.471 3.359 1.00 0.00 C ATOM 1442 CE1 HIS A 101 5.926 4.680 2.167 1.00 0.00 C ATOM 1443 NE2 HIS A 101 6.458 4.922 3.351 1.00 0.00 N ATOM 0 H HIS A 101 11.419 2.719 0.521 1.00 0.00 H new ATOM 0 HA HIS A 101 9.037 4.018 -0.447 1.00 0.00 H new ATOM 0 HB2 HIS A 101 9.014 2.273 1.312 1.00 0.00 H new ATOM 0 HB3 HIS A 101 10.005 3.282 2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 101 8.448 4.527 4.185 1.00 0.00 H new ATOM 0 HE1 HIS A 101 4.918 4.924 1.866 1.00 0.00 H new ATOM 0 HE2 HIS A 101 5.982 5.371 4.133 1.00 0.00 H new ATOM 1452 N GLU A 102 11.357 5.887 0.488 1.00 0.00 N ATOM 1453 CA GLU A 102 11.773 7.251 0.776 1.00 0.00 C ATOM 1454 C GLU A 102 11.381 8.184 -0.363 1.00 0.00 C ATOM 1455 O GLU A 102 11.067 9.353 -0.140 1.00 0.00 O ATOM 1456 CB GLU A 102 13.285 7.309 0.998 1.00 0.00 C ATOM 1457 CG GLU A 102 13.764 6.440 2.151 1.00 0.00 C ATOM 1458 CD GLU A 102 15.265 6.511 2.354 1.00 0.00 C ATOM 1459 OE1 GLU A 102 15.935 7.244 1.595 1.00 0.00 O ATOM 1460 OE2 GLU A 102 15.772 5.835 3.274 1.00 0.00 O ATOM 0 H GLU A 102 12.099 5.287 0.129 1.00 0.00 H new ATOM 0 HA GLU A 102 11.267 7.577 1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 102 13.790 6.997 0.084 1.00 0.00 H new ATOM 0 HB3 GLU A 102 13.577 8.342 1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 102 13.263 6.751 3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 102 13.475 5.406 1.965 1.00 0.00 H new