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= -0.873 K(o=-0.87,f=-2.1) USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 ASN : amide:sc= -0.0475 X(o=-0.048,f=-0.048) USER MOD Single : A 95 LYS NZ :NH3+ -130:sc= 0 (180deg=-1.25!) USER MOD Single : A 96 LYS NZ :NH3+ 175:sc=-0.000696 (180deg=-0.064) USER MOD Single : A 101 HIS : no HD1:sc= -0.707 X(o=-0.71,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 25.080 -17.053 -9.627 1.00 0.00 N ATOM 1281 CA ASP A 90 24.252 -15.876 -9.860 1.00 0.00 C ATOM 1282 C ASP A 90 24.988 -14.603 -9.454 1.00 0.00 C ATOM 1283 O ASP A 90 24.653 -13.972 -8.450 1.00 0.00 O ATOM 1284 CB ASP A 90 22.936 -15.990 -9.087 1.00 0.00 C ATOM 1285 CG ASP A 90 22.126 -17.205 -9.494 1.00 0.00 C ATOM 1286 OD1 ASP A 90 22.586 -17.960 -10.378 1.00 0.00 O ATOM 1287 OD2 ASP A 90 21.029 -17.403 -8.930 1.00 0.00 O ATOM 0 HA ASP A 90 24.034 -15.822 -10.927 1.00 0.00 H new ATOM 0 HB2 ASP A 90 23.149 -16.041 -8.019 1.00 0.00 H new ATOM 0 HB3 ASP A 90 22.343 -15.090 -9.251 1.00 0.00 H new ATOM 1292 N ASN A 91 25.992 -14.230 -10.241 1.00 0.00 N ATOM 1293 CA ASN A 91 26.775 -13.032 -9.964 1.00 0.00 C ATOM 1294 C ASN A 91 27.457 -12.523 -11.231 1.00 0.00 C ATOM 1295 O ASN A 91 27.392 -11.333 -11.548 1.00 0.00 O ATOM 1296 CB ASN A 91 27.821 -13.316 -8.884 1.00 0.00 C ATOM 1297 CG ASN A 91 28.781 -14.420 -9.280 1.00 0.00 C ATOM 1298 OD1 ASN A 91 28.372 -15.554 -9.531 1.00 0.00 O ATOM 1299 ND2 ASN A 91 30.067 -14.093 -9.339 1.00 0.00 N ATOM 0 H ASN A 91 26.282 -14.740 -11.075 1.00 0.00 H new ATOM 0 HA ASN A 91 26.095 -12.260 -9.604 1.00 0.00 H new ATOM 0 HB2 ASN A 91 28.384 -12.405 -8.680 1.00 0.00 H new ATOM 0 HB3 ASN A 91 27.316 -13.593 -7.958 1.00 0.00 H new ATOM 0 HD21 ASN A 91 30.760 -14.794 -9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 91 30.362 -13.141 -9.123 1.00 0.00 H new ATOM 1306 N GLN A 92 28.103 -13.432 -11.957 1.00 0.00 N ATOM 1307 CA GLN A 92 28.789 -13.072 -13.192 1.00 0.00 C ATOM 1308 C GLN A 92 27.806 -12.474 -14.190 1.00 0.00 C ATOM 1309 O GLN A 92 28.009 -11.373 -14.696 1.00 0.00 O ATOM 1310 CB GLN A 92 29.472 -14.299 -13.799 1.00 0.00 C ATOM 1311 CG GLN A 92 30.510 -14.931 -12.887 1.00 0.00 C ATOM 1312 CD GLN A 92 31.171 -16.145 -13.511 1.00 0.00 C ATOM 1313 OE1 GLN A 92 31.798 -16.051 -14.566 1.00 0.00 O ATOM 1314 NE2 GLN A 92 31.035 -17.294 -12.859 1.00 0.00 N ATOM 0 H GLN A 92 28.165 -14.420 -11.711 1.00 0.00 H new ATOM 0 HA GLN A 92 29.549 -12.327 -12.959 1.00 0.00 H new ATOM 0 HB2 GLN A 92 28.714 -15.043 -14.043 1.00 0.00 H new ATOM 0 HB3 GLN A 92 29.950 -14.012 -14.736 1.00 0.00 H new ATOM 0 HG2 GLN A 92 31.273 -14.192 -12.643 1.00 0.00 H new ATOM 0 HG3 GLN A 92 30.036 -15.221 -11.949 1.00 0.00 H new ATOM 0 HE21 GLN A 92 30.506 -17.326 -11.987 1.00 0.00 H new ATOM 0 HE22 GLN A 92 31.459 -18.144 -13.230 1.00 0.00 H new ATOM 1323 N ASN A 93 26.735 -13.206 -14.459 1.00 0.00 N ATOM 1324 CA ASN A 93 25.714 -12.746 -15.387 1.00 0.00 C ATOM 1325 C ASN A 93 25.054 -11.476 -14.861 1.00 0.00 C ATOM 1326 O ASN A 93 24.599 -10.632 -15.633 1.00 0.00 O ATOM 1327 CB ASN A 93 24.664 -13.837 -15.591 1.00 0.00 C ATOM 1328 CG ASN A 93 25.279 -15.153 -16.003 1.00 0.00 C ATOM 1329 OD1 ASN A 93 25.941 -15.249 -17.037 1.00 0.00 O ATOM 1330 ND2 ASN A 93 25.064 -16.177 -15.193 1.00 0.00 N ATOM 0 H ASN A 93 26.551 -14.121 -14.048 1.00 0.00 H new ATOM 0 HA ASN A 93 26.185 -12.523 -16.344 1.00 0.00 H new ATOM 0 HB2 ASN A 93 24.102 -13.974 -14.667 1.00 0.00 H new ATOM 0 HB3 ASN A 93 23.953 -13.516 -16.352 1.00 0.00 H new ATOM 0 HD21 ASN A 93 25.453 -17.093 -15.415 1.00 0.00 H new ATOM 0 HD22 ASN A 93 24.509 -16.050 -14.347 1.00 0.00 H new ATOM 1337 N ALA A 94 25.010 -11.348 -13.537 1.00 0.00 N ATOM 1338 CA ALA A 94 24.412 -10.183 -12.900 1.00 0.00 C ATOM 1339 C ALA A 94 25.148 -8.909 -13.295 1.00 0.00 C ATOM 1340 O ALA A 94 24.535 -7.943 -13.751 1.00 0.00 O ATOM 1341 CB ALA A 94 24.413 -10.349 -11.387 1.00 0.00 C ATOM 0 H ALA A 94 25.383 -12.039 -12.886 1.00 0.00 H new ATOM 0 HA ALA A 94 23.381 -10.099 -13.243 1.00 0.00 H new ATOM 0 HB1 ALA A 94 23.963 -9.471 -10.924 1.00 0.00 H new ATOM 0 HB2 ALA A 94 23.839 -11.235 -11.118 1.00 0.00 H new ATOM 0 HB3 ALA A 94 25.438 -10.460 -11.034 1.00 0.00 H new ATOM 1347 N LYS A 95 26.467 -8.912 -13.124 1.00 0.00 N ATOM 1348 CA LYS A 95 27.279 -7.750 -13.474 1.00 0.00 C ATOM 1349 C LYS A 95 27.543 -7.689 -14.973 1.00 0.00 C ATOM 1350 O LYS A 95 27.963 -6.657 -15.496 1.00 0.00 O ATOM 1351 CB LYS A 95 28.605 -7.751 -12.704 1.00 0.00 C ATOM 1352 CG LYS A 95 29.404 -9.048 -12.801 1.00 0.00 C ATOM 1353 CD LYS A 95 29.890 -9.342 -14.216 1.00 0.00 C ATOM 1354 CE LYS A 95 30.675 -8.182 -14.807 1.00 0.00 C ATOM 1355 NZ LYS A 95 31.080 -8.448 -16.215 1.00 0.00 N ATOM 0 H LYS A 95 26.994 -9.700 -12.748 1.00 0.00 H new ATOM 0 HA LYS A 95 26.714 -6.863 -13.190 1.00 0.00 H new ATOM 0 HB2 LYS A 95 29.223 -6.932 -13.073 1.00 0.00 H new ATOM 0 HB3 LYS A 95 28.398 -7.546 -11.653 1.00 0.00 H new ATOM 0 HG2 LYS A 95 30.263 -8.991 -12.132 1.00 0.00 H new ATOM 0 HG3 LYS A 95 28.786 -9.876 -12.455 1.00 0.00 H new ATOM 0 HD2 LYS A 95 30.516 -10.234 -14.205 1.00 0.00 H new ATOM 0 HD3 LYS A 95 29.034 -9.561 -14.854 1.00 0.00 H new ATOM 0 HE2 LYS A 95 30.070 -7.276 -14.768 1.00 0.00 H new ATOM 0 HE3 LYS A 95 31.563 -7.998 -14.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 32.096 -8.257 -16.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 30.887 -9.443 -16.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 30.540 -7.831 -16.854 1.00 0.00 H new ATOM 1369 N LYS A 96 27.303 -8.800 -15.662 1.00 0.00 N ATOM 1370 CA LYS A 96 27.524 -8.862 -17.098 1.00 0.00 C ATOM 1371 C LYS A 96 26.571 -7.922 -17.830 1.00 0.00 C ATOM 1372 O LYS A 96 26.787 -7.584 -18.994 1.00 0.00 O ATOM 1373 CB LYS A 96 27.343 -10.295 -17.598 1.00 0.00 C ATOM 1374 CG LYS A 96 27.981 -10.549 -18.951 1.00 0.00 C ATOM 1375 CD LYS A 96 29.468 -10.234 -18.921 1.00 0.00 C ATOM 1376 CE LYS A 96 30.160 -10.683 -20.198 1.00 0.00 C ATOM 1377 NZ LYS A 96 29.593 -10.014 -21.402 1.00 0.00 N ATOM 0 H LYS A 96 26.957 -9.666 -15.249 1.00 0.00 H new ATOM 0 HA LYS A 96 28.546 -8.544 -17.304 1.00 0.00 H new ATOM 0 HB2 LYS A 96 27.771 -10.983 -16.869 1.00 0.00 H new ATOM 0 HB3 LYS A 96 26.278 -10.518 -17.660 1.00 0.00 H new ATOM 0 HG2 LYS A 96 27.832 -11.590 -19.237 1.00 0.00 H new ATOM 0 HG3 LYS A 96 27.491 -9.937 -19.708 1.00 0.00 H new ATOM 0 HD2 LYS A 96 29.611 -9.162 -18.786 1.00 0.00 H new ATOM 0 HD3 LYS A 96 29.928 -10.727 -18.064 1.00 0.00 H new ATOM 0 HE2 LYS A 96 31.226 -10.465 -20.129 1.00 0.00 H new ATOM 0 HE3 LYS A 96 30.062 -11.763 -20.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 30.146 -10.282 -22.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 28.604 -10.310 -21.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 29.632 -8.982 -21.277 1.00 0.00 H new ATOM 1391 N VAL A 97 25.517 -7.500 -17.136 1.00 0.00 N ATOM 1392 CA VAL A 97 24.532 -6.596 -17.712 1.00 0.00 C ATOM 1393 C VAL A 97 24.266 -5.404 -16.790 1.00 0.00 C ATOM 1394 O VAL A 97 23.434 -4.550 -17.095 1.00 0.00 O ATOM 1395 CB VAL A 97 23.203 -7.325 -17.993 1.00 0.00 C ATOM 1396 CG1 VAL A 97 22.213 -6.398 -18.683 1.00 0.00 C ATOM 1397 CG2 VAL A 97 23.447 -8.573 -18.828 1.00 0.00 C ATOM 0 H VAL A 97 25.325 -7.772 -16.172 1.00 0.00 H new ATOM 0 HA VAL A 97 24.946 -6.233 -18.653 1.00 0.00 H new ATOM 0 HB VAL A 97 22.771 -7.629 -17.040 1.00 0.00 H new ATOM 0 HG11 VAL A 97 21.283 -6.934 -18.871 1.00 0.00 H new ATOM 0 HG12 VAL A 97 22.013 -5.538 -18.044 1.00 0.00 H new ATOM 0 HG13 VAL A 97 22.633 -6.057 -19.629 1.00 0.00 H new ATOM 0 HG21 VAL A 97 22.498 -9.075 -19.017 1.00 0.00 H new ATOM 0 HG22 VAL A 97 23.904 -8.292 -19.777 1.00 0.00 H new ATOM 0 HG23 VAL A 97 24.113 -9.247 -18.289 1.00 0.00 H new ATOM 1407 N ALA A 98 24.976 -5.347 -15.662 1.00 0.00 N ATOM 1408 CA ALA A 98 24.808 -4.256 -14.711 1.00 0.00 C ATOM 1409 C ALA A 98 25.103 -2.910 -15.363 1.00 0.00 C ATOM 1410 O ALA A 98 24.550 -1.883 -14.968 1.00 0.00 O ATOM 1411 CB ALA A 98 25.707 -4.468 -13.502 1.00 0.00 C ATOM 0 H ALA A 98 25.670 -6.043 -15.389 1.00 0.00 H new ATOM 0 HA ALA A 98 23.769 -4.250 -14.381 1.00 0.00 H new ATOM 0 HB1 ALA A 98 25.572 -3.646 -12.799 1.00 0.00 H new ATOM 0 HB2 ALA A 98 25.447 -5.408 -13.015 1.00 0.00 H new ATOM 0 HB3 ALA A 98 26.748 -4.502 -13.824 1.00 0.00 H new ATOM 1417 N ALA A 99 25.977 -2.923 -16.364 1.00 0.00 N ATOM 1418 CA ALA A 99 26.346 -1.708 -17.073 1.00 0.00 C ATOM 1419 C ALA A 99 25.347 -1.397 -18.183 1.00 0.00 C ATOM 1420 O ALA A 99 25.719 -1.253 -19.348 1.00 0.00 O ATOM 1421 CB ALA A 99 27.752 -1.836 -17.642 1.00 0.00 C ATOM 0 H ALA A 99 26.443 -3.765 -16.702 1.00 0.00 H new ATOM 0 HA ALA A 99 26.329 -0.881 -16.363 1.00 0.00 H new ATOM 0 HB1 ALA A 99 28.016 -0.920 -18.170 1.00 0.00 H new ATOM 0 HB2 ALA A 99 28.459 -2.003 -16.830 1.00 0.00 H new ATOM 0 HB3 ALA A 99 27.789 -2.677 -18.334 1.00 0.00 H new ATOM 1427 N GLY A 100 24.075 -1.298 -17.812 1.00 0.00 N ATOM 1428 CA GLY A 100 23.039 -1.007 -18.786 1.00 0.00 C ATOM 1429 C GLY A 100 21.646 -1.247 -18.240 1.00 0.00 C ATOM 1430 O GLY A 100 20.685 -0.612 -18.674 1.00 0.00 O ATOM 0 H GLY A 100 23.743 -1.414 -16.855 1.00 0.00 H new ATOM 0 HA2 GLY A 100 23.127 0.031 -19.106 1.00 0.00 H new ATOM 0 HA3 GLY A 100 23.191 -1.627 -19.670 1.00 0.00 H new ATOM 1434 N HIS A 101 21.535 -2.163 -17.282 1.00 0.00 N ATOM 1435 CA HIS A 101 20.248 -2.480 -16.673 1.00 0.00 C ATOM 1436 C HIS A 101 19.946 -1.542 -15.503 1.00 0.00 C ATOM 1437 O HIS A 101 19.039 -1.796 -14.710 1.00 0.00 O ATOM 1438 CB HIS A 101 20.233 -3.934 -16.196 1.00 0.00 C ATOM 1439 CG HIS A 101 18.927 -4.358 -15.598 1.00 0.00 C ATOM 1440 ND1 HIS A 101 17.738 -4.335 -16.296 1.00 0.00 N ATOM 1441 CD2 HIS A 101 18.626 -4.818 -14.361 1.00 0.00 C ATOM 1442 CE1 HIS A 101 16.762 -4.763 -15.514 1.00 0.00 C ATOM 1443 NE2 HIS A 101 17.275 -5.063 -14.335 1.00 0.00 N ATOM 0 H HIS A 101 22.320 -2.698 -16.911 1.00 0.00 H new ATOM 0 HA HIS A 101 19.474 -2.343 -17.428 1.00 0.00 H new ATOM 0 HB2 HIS A 101 20.466 -4.586 -17.038 1.00 0.00 H new ATOM 0 HB3 HIS A 101 21.023 -4.073 -15.458 1.00 0.00 H new ATOM 0 HD2 HIS A 101 19.319 -4.965 -13.546 1.00 0.00 H new ATOM 0 HE1 HIS A 101 15.722 -4.852 -15.792 1.00 0.00 H new ATOM 0 HE2 HIS A 101 16.753 -5.419 -13.535 1.00 0.00 H new ATOM 1452 N GLU A 102 20.708 -0.456 -15.400 1.00 0.00 N ATOM 1453 CA GLU A 102 20.519 0.516 -14.332 1.00 0.00 C ATOM 1454 C GLU A 102 19.859 1.784 -14.863 1.00 0.00 C ATOM 1455 O GLU A 102 19.238 2.532 -14.108 1.00 0.00 O ATOM 1456 CB GLU A 102 21.862 0.863 -13.690 1.00 0.00 C ATOM 1457 CG GLU A 102 22.580 -0.338 -13.094 1.00 0.00 C ATOM 1458 CD GLU A 102 23.910 0.029 -12.462 1.00 0.00 C ATOM 1459 OE1 GLU A 102 24.273 1.224 -12.491 1.00 0.00 O ATOM 1460 OE2 GLU A 102 24.588 -0.879 -11.939 1.00 0.00 O ATOM 0 H GLU A 102 21.464 -0.229 -16.046 1.00 0.00 H new ATOM 0 HA GLU A 102 19.866 0.072 -13.581 1.00 0.00 H new ATOM 0 HB2 GLU A 102 22.505 1.325 -14.439 1.00 0.00 H new ATOM 0 HB3 GLU A 102 21.700 1.604 -12.907 1.00 0.00 H new ATOM 0 HG2 GLU A 102 21.941 -0.802 -12.343 1.00 0.00 H new ATOM 0 HG3 GLU A 102 22.746 -1.081 -13.874 1.00 0.00 H new