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= -0.743 K(o=-0.74,f=-1.9) USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 ASN : amide:sc= -1.05 K(o=-1.1,f=-3.4!) USER MOD Single : A 95 LYS NZ :NH3+ -116:sc= -0.343 (180deg=-1.88) USER MOD Single : A 96 LYS NZ :NH3+ 169:sc= -0.0291 (180deg=-0.207) USER MOD Single : A 101 HIS : no HD1:sc= -0.424 X(o=-0.42,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 14.050 16.805 -11.422 1.00 0.00 N ATOM 1281 CA ASP A 90 13.125 16.742 -10.296 1.00 0.00 C ATOM 1282 C ASP A 90 12.806 15.295 -9.935 1.00 0.00 C ATOM 1283 O ASP A 90 11.701 14.810 -10.180 1.00 0.00 O ATOM 1284 CB ASP A 90 11.835 17.498 -10.624 1.00 0.00 C ATOM 1285 CG ASP A 90 12.077 18.970 -10.900 1.00 0.00 C ATOM 1286 OD1 ASP A 90 13.247 19.402 -10.840 1.00 0.00 O ATOM 1287 OD2 ASP A 90 11.095 19.691 -11.176 1.00 0.00 O ATOM 0 HA ASP A 90 13.603 17.214 -9.438 1.00 0.00 H new ATOM 0 HB2 ASP A 90 11.362 17.042 -11.494 1.00 0.00 H new ATOM 0 HB3 ASP A 90 11.138 17.398 -9.792 1.00 0.00 H new ATOM 1292 N ASN A 91 13.784 14.609 -9.352 1.00 0.00 N ATOM 1293 CA ASN A 91 13.610 13.216 -8.956 1.00 0.00 C ATOM 1294 C ASN A 91 14.469 12.885 -7.739 1.00 0.00 C ATOM 1295 O ASN A 91 13.998 12.265 -6.786 1.00 0.00 O ATOM 1296 CB ASN A 91 13.968 12.286 -10.116 1.00 0.00 C ATOM 1297 CG ASN A 91 15.404 12.454 -10.571 1.00 0.00 C ATOM 1298 OD1 ASN A 91 15.813 13.538 -10.987 1.00 0.00 O ATOM 1299 ND2 ASN A 91 16.179 11.378 -10.495 1.00 0.00 N ATOM 0 H ASN A 91 14.705 14.995 -9.143 1.00 0.00 H new ATOM 0 HA ASN A 91 12.563 13.068 -8.690 1.00 0.00 H new ATOM 0 HB2 ASN A 91 13.805 11.252 -9.812 1.00 0.00 H new ATOM 0 HB3 ASN A 91 13.299 12.481 -10.954 1.00 0.00 H new ATOM 0 HD21 ASN A 91 17.155 11.431 -10.788 1.00 0.00 H new ATOM 0 HD22 ASN A 91 15.799 10.499 -10.144 1.00 0.00 H new ATOM 1306 N GLN A 92 15.730 13.303 -7.779 1.00 0.00 N ATOM 1307 CA GLN A 92 16.653 13.050 -6.679 1.00 0.00 C ATOM 1308 C GLN A 92 16.168 13.719 -5.397 1.00 0.00 C ATOM 1309 O GLN A 92 16.217 13.129 -4.318 1.00 0.00 O ATOM 1310 CB GLN A 92 18.054 13.552 -7.033 1.00 0.00 C ATOM 1311 CG GLN A 92 18.643 12.891 -8.268 1.00 0.00 C ATOM 1312 CD GLN A 92 20.030 13.407 -8.600 1.00 0.00 C ATOM 1313 OE1 GLN A 92 20.956 13.294 -7.797 1.00 0.00 O ATOM 1314 NE2 GLN A 92 20.179 13.978 -9.790 1.00 0.00 N ATOM 0 H GLN A 92 16.136 13.818 -8.561 1.00 0.00 H new ATOM 0 HA GLN A 92 16.693 11.974 -6.513 1.00 0.00 H new ATOM 0 HB2 GLN A 92 18.015 14.630 -7.191 1.00 0.00 H new ATOM 0 HB3 GLN A 92 18.718 13.378 -6.186 1.00 0.00 H new ATOM 0 HG2 GLN A 92 18.688 11.813 -8.112 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.982 13.063 -9.118 1.00 0.00 H new ATOM 0 HE21 GLN A 92 19.383 14.050 -10.424 1.00 0.00 H new ATOM 0 HE22 GLN A 92 21.089 14.344 -10.070 1.00 0.00 H new ATOM 1323 N ASN A 93 15.696 14.953 -5.525 1.00 0.00 N ATOM 1324 CA ASN A 93 15.197 15.699 -4.376 1.00 0.00 C ATOM 1325 C ASN A 93 13.869 15.123 -3.892 1.00 0.00 C ATOM 1326 O ASN A 93 13.492 15.297 -2.733 1.00 0.00 O ATOM 1327 CB ASN A 93 15.027 17.176 -4.733 1.00 0.00 C ATOM 1328 CG ASN A 93 14.055 17.386 -5.876 1.00 0.00 C ATOM 1329 OD1 ASN A 93 12.883 17.021 -5.785 1.00 0.00 O ATOM 1330 ND2 ASN A 93 14.539 17.977 -6.961 1.00 0.00 N ATOM 0 H ASN A 93 15.648 15.457 -6.410 1.00 0.00 H new ATOM 0 HA ASN A 93 15.927 15.611 -3.571 1.00 0.00 H new ATOM 0 HB2 ASN A 93 14.676 17.721 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 93 15.996 17.596 -5.002 1.00 0.00 H new ATOM 0 HD21 ASN A 93 13.932 18.145 -7.764 1.00 0.00 H new ATOM 0 HD22 ASN A 93 15.518 18.263 -6.992 1.00 0.00 H new ATOM 1337 N ALA A 94 13.164 14.437 -4.788 1.00 0.00 N ATOM 1338 CA ALA A 94 11.880 13.837 -4.452 1.00 0.00 C ATOM 1339 C ALA A 94 12.063 12.496 -3.750 1.00 0.00 C ATOM 1340 O ALA A 94 11.274 12.129 -2.879 1.00 0.00 O ATOM 1341 CB ALA A 94 11.035 13.667 -5.705 1.00 0.00 C ATOM 0 H ALA A 94 13.462 14.284 -5.751 1.00 0.00 H new ATOM 0 HA ALA A 94 11.364 14.507 -3.765 1.00 0.00 H new ATOM 0 HB1 ALA A 94 10.078 13.218 -5.440 1.00 0.00 H new ATOM 0 HB2 ALA A 94 10.864 14.641 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 94 11.557 13.020 -6.411 1.00 0.00 H new ATOM 1347 N LYS A 95 13.106 11.764 -4.132 1.00 0.00 N ATOM 1348 CA LYS A 95 13.380 10.463 -3.532 1.00 0.00 C ATOM 1349 C LYS A 95 14.034 10.621 -2.165 1.00 0.00 C ATOM 1350 O LYS A 95 13.681 9.928 -1.212 1.00 0.00 O ATOM 1351 CB LYS A 95 14.280 9.626 -4.442 1.00 0.00 C ATOM 1352 CG LYS A 95 15.678 10.196 -4.620 1.00 0.00 C ATOM 1353 CD LYS A 95 16.526 9.317 -5.525 1.00 0.00 C ATOM 1354 CE LYS A 95 17.980 9.763 -5.540 1.00 0.00 C ATOM 1355 NZ LYS A 95 18.596 9.700 -4.186 1.00 0.00 N ATOM 0 H LYS A 95 13.772 12.048 -4.851 1.00 0.00 H new ATOM 0 HA LYS A 95 12.427 9.948 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 95 14.358 8.619 -4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 95 13.808 9.536 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 95 15.612 11.199 -5.042 1.00 0.00 H new ATOM 0 HG3 LYS A 95 16.160 10.291 -3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 95 16.466 8.282 -5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 95 16.126 9.345 -6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 95 18.546 9.132 -6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 95 18.043 10.783 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 18.858 10.658 -3.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 17.914 9.295 -3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 19.447 9.103 -4.219 1.00 0.00 H new ATOM 1369 N LYS A 96 14.987 11.543 -2.073 1.00 0.00 N ATOM 1370 CA LYS A 96 15.685 11.794 -0.818 1.00 0.00 C ATOM 1371 C LYS A 96 14.744 12.389 0.231 1.00 0.00 C ATOM 1372 O LYS A 96 15.117 12.536 1.395 1.00 0.00 O ATOM 1373 CB LYS A 96 16.870 12.734 -1.048 1.00 0.00 C ATOM 1374 CG LYS A 96 17.926 12.162 -1.980 1.00 0.00 C ATOM 1375 CD LYS A 96 19.068 13.143 -2.198 1.00 0.00 C ATOM 1376 CE LYS A 96 19.767 13.483 -0.892 1.00 0.00 C ATOM 1377 NZ LYS A 96 20.330 12.273 -0.231 1.00 0.00 N ATOM 0 H LYS A 96 15.293 12.127 -2.851 1.00 0.00 H new ATOM 0 HA LYS A 96 16.052 10.838 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 96 16.503 13.674 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 96 17.331 12.966 -0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 96 18.317 11.234 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 96 17.471 11.913 -2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 96 19.788 12.716 -2.897 1.00 0.00 H new ATOM 0 HD3 LYS A 96 18.683 14.055 -2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 96 20.568 14.197 -1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 96 19.061 13.969 -0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 20.953 12.562 0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 19.555 11.689 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 20.876 11.722 -0.923 1.00 0.00 H new ATOM 1391 N VAL A 97 13.525 12.731 -0.184 1.00 0.00 N ATOM 1392 CA VAL A 97 12.545 13.308 0.729 1.00 0.00 C ATOM 1393 C VAL A 97 11.291 12.441 0.812 1.00 0.00 C ATOM 1394 O VAL A 97 10.731 12.247 1.890 1.00 0.00 O ATOM 1395 CB VAL A 97 12.145 14.732 0.294 1.00 0.00 C ATOM 1396 CG1 VAL A 97 11.185 15.356 1.299 1.00 0.00 C ATOM 1397 CG2 VAL A 97 13.381 15.602 0.115 1.00 0.00 C ATOM 0 H VAL A 97 13.195 12.618 -1.143 1.00 0.00 H new ATOM 0 HA VAL A 97 13.015 13.354 1.711 1.00 0.00 H new ATOM 0 HB VAL A 97 11.631 14.665 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 97 10.917 16.360 0.971 1.00 0.00 H new ATOM 0 HG12 VAL A 97 10.285 14.745 1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 97 11.665 15.410 2.276 1.00 0.00 H new ATOM 0 HG21 VAL A 97 13.080 16.603 -0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 97 13.925 15.660 1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 97 14.025 15.167 -0.649 1.00 0.00 H new ATOM 1407 N ALA A 98 10.854 11.925 -0.332 1.00 0.00 N ATOM 1408 CA ALA A 98 9.664 11.083 -0.385 1.00 0.00 C ATOM 1409 C ALA A 98 10.015 9.614 -0.169 1.00 0.00 C ATOM 1410 O ALA A 98 9.251 8.867 0.442 1.00 0.00 O ATOM 1411 CB ALA A 98 8.949 11.266 -1.715 1.00 0.00 C ATOM 0 H ALA A 98 11.305 12.075 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 98 8.998 11.390 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 98 8.063 10.632 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 98 8.653 12.309 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 98 9.618 10.988 -2.529 1.00 0.00 H new ATOM 1417 N ALA A 99 11.174 9.206 -0.675 1.00 0.00 N ATOM 1418 CA ALA A 99 11.625 7.830 -0.538 1.00 0.00 C ATOM 1419 C ALA A 99 12.270 7.602 0.825 1.00 0.00 C ATOM 1420 O ALA A 99 13.444 7.242 0.917 1.00 0.00 O ATOM 1421 CB ALA A 99 12.595 7.476 -1.655 1.00 0.00 C ATOM 0 H ALA A 99 11.818 9.812 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 99 10.756 7.177 -0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 99 12.923 6.443 -1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 99 12.099 7.592 -2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 99 13.459 8.139 -1.610 1.00 0.00 H new ATOM 1427 N GLY A 100 11.494 7.818 1.880 1.00 0.00 N ATOM 1428 CA GLY A 100 12.002 7.636 3.226 1.00 0.00 C ATOM 1429 C GLY A 100 11.157 8.350 4.263 1.00 0.00 C ATOM 1430 O GLY A 100 11.110 7.942 5.423 1.00 0.00 O ATOM 0 H GLY A 100 10.520 8.117 1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 100 12.035 6.572 3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 100 13.026 8.006 3.278 1.00 0.00 H new ATOM 1434 N HIS A 101 10.485 9.418 3.843 1.00 0.00 N ATOM 1435 CA HIS A 101 9.635 10.188 4.746 1.00 0.00 C ATOM 1436 C HIS A 101 8.276 9.515 4.942 1.00 0.00 C ATOM 1437 O HIS A 101 7.432 10.014 5.687 1.00 0.00 O ATOM 1438 CB HIS A 101 9.441 11.608 4.209 1.00 0.00 C ATOM 1439 CG HIS A 101 8.599 12.474 5.094 1.00 0.00 C ATOM 1440 ND1 HIS A 101 8.933 12.768 6.400 1.00 0.00 N ATOM 1441 CD2 HIS A 101 7.429 13.114 4.855 1.00 0.00 C ATOM 1442 CE1 HIS A 101 8.006 13.549 6.925 1.00 0.00 C ATOM 1443 NE2 HIS A 101 7.083 13.774 6.009 1.00 0.00 N ATOM 0 H HIS A 101 10.512 9.769 2.886 1.00 0.00 H new ATOM 0 HA HIS A 101 10.134 10.234 5.714 1.00 0.00 H new ATOM 0 HB2 HIS A 101 10.417 12.075 4.080 1.00 0.00 H new ATOM 0 HB3 HIS A 101 8.980 11.555 3.223 1.00 0.00 H new ATOM 0 HD2 HIS A 101 6.872 13.107 3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 101 8.004 13.937 7.933 1.00 0.00 H new ATOM 0 HE2 HIS A 101 6.248 14.345 6.137 1.00 0.00 H new ATOM 1452 N GLU A 102 8.068 8.384 4.273 1.00 0.00 N ATOM 1453 CA GLU A 102 6.811 7.654 4.382 1.00 0.00 C ATOM 1454 C GLU A 102 6.816 6.739 5.603 1.00 0.00 C ATOM 1455 O GLU A 102 5.773 6.489 6.207 1.00 0.00 O ATOM 1456 CB GLU A 102 6.564 6.830 3.117 1.00 0.00 C ATOM 1457 CG GLU A 102 6.483 7.669 1.852 1.00 0.00 C ATOM 1458 CD GLU A 102 6.238 6.831 0.612 1.00 0.00 C ATOM 1459 OE1 GLU A 102 5.197 6.142 0.557 1.00 0.00 O ATOM 1460 OE2 GLU A 102 7.086 6.864 -0.304 1.00 0.00 O ATOM 0 H GLU A 102 8.753 7.955 3.651 1.00 0.00 H new ATOM 0 HA GLU A 102 6.008 8.381 4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 102 7.365 6.099 3.008 1.00 0.00 H new ATOM 0 HB3 GLU A 102 5.635 6.271 3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 102 5.682 8.400 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 102 7.411 8.228 1.731 1.00 0.00 H new