USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 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= -2.6! C(o=-2.6!,f=-4.6!) USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 95 LYS NZ :NH3+ 141:sc= -2.29! (180deg=-4.66!) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1280 N ASP A 90 9.128 -7.914 10.495 1.00 0.00 N ATOM 1281 CA ASP A 90 9.005 -7.800 11.943 1.00 0.00 C ATOM 1282 C ASP A 90 10.133 -6.957 12.533 1.00 0.00 C ATOM 1283 O ASP A 90 9.942 -5.781 12.842 1.00 0.00 O ATOM 1284 CB ASP A 90 8.989 -9.191 12.584 1.00 0.00 C ATOM 1285 CG ASP A 90 8.869 -9.134 14.095 1.00 0.00 C ATOM 1286 OD1 ASP A 90 9.761 -8.544 14.740 1.00 0.00 O ATOM 1287 OD2 ASP A 90 7.883 -9.680 14.633 1.00 0.00 O ATOM 0 HA ASP A 90 8.063 -7.297 12.161 1.00 0.00 H new ATOM 0 HB2 ASP A 90 8.156 -9.765 12.178 1.00 0.00 H new ATOM 0 HB3 ASP A 90 9.902 -9.722 12.315 1.00 0.00 H new ATOM 1292 N ASN A 91 11.306 -7.563 12.699 1.00 0.00 N ATOM 1293 CA ASN A 91 12.451 -6.859 13.265 1.00 0.00 C ATOM 1294 C ASN A 91 13.571 -6.687 12.240 1.00 0.00 C ATOM 1295 O ASN A 91 13.927 -5.562 11.892 1.00 0.00 O ATOM 1296 CB ASN A 91 12.963 -7.591 14.508 1.00 0.00 C ATOM 1297 CG ASN A 91 13.119 -9.083 14.285 1.00 0.00 C ATOM 1298 OD1 ASN A 91 12.154 -9.778 13.969 1.00 0.00 O ATOM 1299 ND2 ASN A 91 14.337 -9.582 14.450 1.00 0.00 N ATOM 0 H ASN A 91 11.487 -8.536 12.451 1.00 0.00 H new ATOM 0 HA ASN A 91 12.119 -5.862 13.555 1.00 0.00 H new ATOM 0 HB2 ASN A 91 13.924 -7.169 14.803 1.00 0.00 H new ATOM 0 HB3 ASN A 91 12.273 -7.421 15.335 1.00 0.00 H new ATOM 0 HD21 ASN A 91 14.502 -10.579 14.314 1.00 0.00 H new ATOM 0 HD22 ASN A 91 15.108 -8.968 14.712 1.00 0.00 H new ATOM 1306 N GLN A 92 14.122 -7.797 11.755 1.00 0.00 N ATOM 1307 CA GLN A 92 15.198 -7.744 10.770 1.00 0.00 C ATOM 1308 C GLN A 92 14.679 -7.220 9.437 1.00 0.00 C ATOM 1309 O GLN A 92 15.259 -6.310 8.842 1.00 0.00 O ATOM 1310 CB GLN A 92 15.820 -9.129 10.579 1.00 0.00 C ATOM 1311 CG GLN A 92 16.463 -9.689 11.837 1.00 0.00 C ATOM 1312 CD GLN A 92 17.087 -11.053 11.615 1.00 0.00 C ATOM 1313 OE1 GLN A 92 17.986 -11.210 10.789 1.00 0.00 O ATOM 1314 NE2 GLN A 92 16.611 -12.048 12.354 1.00 0.00 N ATOM 0 H GLN A 92 13.843 -8.740 12.027 1.00 0.00 H new ATOM 0 HA GLN A 92 15.964 -7.063 11.141 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.049 -9.820 10.237 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.571 -9.075 9.791 1.00 0.00 H new ATOM 0 HG2 GLN A 92 17.228 -8.997 12.189 1.00 0.00 H new ATOM 0 HG3 GLN A 92 15.712 -9.761 12.624 1.00 0.00 H new ATOM 0 HE21 GLN A 92 15.865 -11.872 13.027 1.00 0.00 H new ATOM 0 HE22 GLN A 92 16.992 -12.989 12.249 1.00 0.00 H new ATOM 1323 N ASN A 93 13.581 -7.802 8.975 1.00 0.00 N ATOM 1324 CA ASN A 93 12.974 -7.401 7.714 1.00 0.00 C ATOM 1325 C ASN A 93 12.399 -5.992 7.816 1.00 0.00 C ATOM 1326 O ASN A 93 12.346 -5.260 6.828 1.00 0.00 O ATOM 1327 CB ASN A 93 11.877 -8.391 7.326 1.00 0.00 C ATOM 1328 CG ASN A 93 12.392 -9.807 7.224 1.00 0.00 C ATOM 1329 OD1 ASN A 93 13.297 -10.098 6.442 1.00 0.00 O ATOM 1330 ND2 ASN A 93 11.813 -10.697 8.013 1.00 0.00 N ATOM 0 H ASN A 93 13.091 -8.556 9.457 1.00 0.00 H new ATOM 0 HA ASN A 93 13.744 -7.401 6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 93 11.076 -8.350 8.065 1.00 0.00 H new ATOM 0 HB3 ASN A 93 11.445 -8.094 6.370 1.00 0.00 H new ATOM 0 HD21 ASN A 93 12.113 -11.672 7.989 1.00 0.00 H new ATOM 0 HD22 ASN A 93 11.066 -10.409 8.645 1.00 0.00 H new ATOM 1337 N ALA A 94 11.969 -5.618 9.016 1.00 0.00 N ATOM 1338 CA ALA A 94 11.398 -4.297 9.244 1.00 0.00 C ATOM 1339 C ALA A 94 12.480 -3.220 9.283 1.00 0.00 C ATOM 1340 O ALA A 94 12.242 -2.078 8.893 1.00 0.00 O ATOM 1341 CB ALA A 94 10.596 -4.287 10.537 1.00 0.00 C ATOM 0 H ALA A 94 12.005 -6.211 9.845 1.00 0.00 H new ATOM 0 HA ALA A 94 10.733 -4.071 8.410 1.00 0.00 H new ATOM 0 HB1 ALA A 94 10.175 -3.294 10.696 1.00 0.00 H new ATOM 0 HB2 ALA A 94 9.790 -5.017 10.471 1.00 0.00 H new ATOM 0 HB3 ALA A 94 11.249 -4.542 11.372 1.00 0.00 H new ATOM 1347 N LYS A 95 13.666 -3.585 9.762 1.00 0.00 N ATOM 1348 CA LYS A 95 14.773 -2.637 9.855 1.00 0.00 C ATOM 1349 C LYS A 95 15.447 -2.425 8.502 1.00 0.00 C ATOM 1350 O LYS A 95 15.812 -1.302 8.154 1.00 0.00 O ATOM 1351 CB LYS A 95 15.810 -3.115 10.870 1.00 0.00 C ATOM 1352 CG LYS A 95 16.385 -4.482 10.539 1.00 0.00 C ATOM 1353 CD LYS A 95 17.502 -4.889 11.493 1.00 0.00 C ATOM 1354 CE LYS A 95 18.798 -4.140 11.213 1.00 0.00 C ATOM 1355 NZ LYS A 95 18.715 -2.700 11.585 1.00 0.00 N ATOM 0 H LYS A 95 13.885 -4.526 10.090 1.00 0.00 H new ATOM 0 HA LYS A 95 14.354 -1.686 10.185 1.00 0.00 H new ATOM 0 HB2 LYS A 95 16.621 -2.389 10.920 1.00 0.00 H new ATOM 0 HB3 LYS A 95 15.352 -3.150 11.859 1.00 0.00 H new ATOM 0 HG2 LYS A 95 15.590 -5.226 10.576 1.00 0.00 H new ATOM 0 HG3 LYS A 95 16.767 -4.475 9.518 1.00 0.00 H new ATOM 0 HD2 LYS A 95 17.189 -4.698 12.519 1.00 0.00 H new ATOM 0 HD3 LYS A 95 17.678 -5.961 11.407 1.00 0.00 H new ATOM 0 HE2 LYS A 95 19.612 -4.609 11.766 1.00 0.00 H new ATOM 0 HE3 LYS A 95 19.042 -4.225 10.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 19.616 -2.399 12.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 18.525 -2.132 10.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 17.946 -2.563 12.272 1.00 0.00 H new ATOM 1369 N LYS A 96 15.621 -3.505 7.743 1.00 0.00 N ATOM 1370 CA LYS A 96 16.265 -3.410 6.435 1.00 0.00 C ATOM 1371 C LYS A 96 15.253 -3.088 5.336 1.00 0.00 C ATOM 1372 O LYS A 96 15.517 -3.311 4.154 1.00 0.00 O ATOM 1373 CB LYS A 96 17.002 -4.710 6.104 1.00 0.00 C ATOM 1374 CG LYS A 96 16.084 -5.902 5.897 1.00 0.00 C ATOM 1375 CD LYS A 96 16.879 -7.186 5.726 1.00 0.00 C ATOM 1376 CE LYS A 96 15.967 -8.387 5.538 1.00 0.00 C ATOM 1377 NZ LYS A 96 16.738 -9.649 5.367 1.00 0.00 N ATOM 0 H LYS A 96 15.329 -4.446 8.007 1.00 0.00 H new ATOM 0 HA LYS A 96 16.986 -2.594 6.482 1.00 0.00 H new ATOM 0 HB2 LYS A 96 17.596 -4.560 5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 96 17.699 -4.936 6.911 1.00 0.00 H new ATOM 0 HG2 LYS A 96 15.412 -5.999 6.749 1.00 0.00 H new ATOM 0 HG3 LYS A 96 15.462 -5.737 5.017 1.00 0.00 H new ATOM 0 HD2 LYS A 96 17.541 -7.093 4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 96 17.512 -7.342 6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 96 15.306 -8.479 6.400 1.00 0.00 H new ATOM 0 HE3 LYS A 96 15.333 -8.228 4.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 16.079 -10.444 5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 17.350 -9.571 4.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 17.324 -9.815 6.210 1.00 0.00 H new ATOM 1391 N VAL A 97 14.099 -2.558 5.730 1.00 0.00 N ATOM 1392 CA VAL A 97 13.058 -2.201 4.774 1.00 0.00 C ATOM 1393 C VAL A 97 12.350 -0.911 5.187 1.00 0.00 C ATOM 1394 O VAL A 97 11.965 -0.108 4.337 1.00 0.00 O ATOM 1395 CB VAL A 97 12.016 -3.328 4.626 1.00 0.00 C ATOM 1396 CG1 VAL A 97 10.940 -2.941 3.622 1.00 0.00 C ATOM 1397 CG2 VAL A 97 12.694 -4.626 4.213 1.00 0.00 C ATOM 0 H VAL A 97 13.862 -2.367 6.703 1.00 0.00 H new ATOM 0 HA VAL A 97 13.550 -2.049 3.813 1.00 0.00 H new ATOM 0 HB VAL A 97 11.536 -3.481 5.593 1.00 0.00 H new ATOM 0 HG11 VAL A 97 10.216 -3.751 3.534 1.00 0.00 H new ATOM 0 HG12 VAL A 97 10.434 -2.037 3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 97 11.398 -2.757 2.650 1.00 0.00 H new ATOM 0 HG21 VAL A 97 11.945 -5.412 4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 97 13.201 -4.484 3.259 1.00 0.00 H new ATOM 0 HG23 VAL A 97 13.422 -4.913 4.971 1.00 0.00 H new ATOM 1407 N ALA A 98 12.183 -0.717 6.492 1.00 0.00 N ATOM 1408 CA ALA A 98 11.522 0.478 7.005 1.00 0.00 C ATOM 1409 C ALA A 98 12.515 1.620 7.189 1.00 0.00 C ATOM 1410 O ALA A 98 12.148 2.793 7.115 1.00 0.00 O ATOM 1411 CB ALA A 98 10.818 0.171 8.318 1.00 0.00 C ATOM 0 H ALA A 98 12.495 -1.370 7.211 1.00 0.00 H new ATOM 0 HA ALA A 98 10.779 0.793 6.273 1.00 0.00 H new ATOM 0 HB1 ALA A 98 10.330 1.072 8.688 1.00 0.00 H new ATOM 0 HB2 ALA A 98 10.071 -0.607 8.157 1.00 0.00 H new ATOM 0 HB3 ALA A 98 11.548 -0.173 9.051 1.00 0.00 H new ATOM 1417 N ALA A 99 13.775 1.270 7.430 1.00 0.00 N ATOM 1418 CA ALA A 99 14.821 2.264 7.626 1.00 0.00 C ATOM 1419 C ALA A 99 15.278 2.853 6.295 1.00 0.00 C ATOM 1420 O ALA A 99 16.447 2.745 5.924 1.00 0.00 O ATOM 1421 CB ALA A 99 15.998 1.649 8.368 1.00 0.00 C ATOM 0 H ALA A 99 14.095 0.304 7.494 1.00 0.00 H new ATOM 0 HA ALA A 99 14.410 3.075 8.227 1.00 0.00 H new ATOM 0 HB1 ALA A 99 16.773 2.402 8.508 1.00 0.00 H new ATOM 0 HB2 ALA A 99 15.665 1.285 9.340 1.00 0.00 H new ATOM 0 HB3 ALA A 99 16.400 0.818 7.788 1.00 0.00 H new ATOM 1427 N GLY A 100 14.348 3.477 5.579 1.00 0.00 N ATOM 1428 CA GLY A 100 14.674 4.075 4.298 1.00 0.00 C ATOM 1429 C GLY A 100 13.468 4.203 3.390 1.00 0.00 C ATOM 1430 O GLY A 100 13.453 5.036 2.484 1.00 0.00 O ATOM 0 H GLY A 100 13.374 3.579 5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 100 15.107 5.062 4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 100 15.435 3.471 3.803 1.00 0.00 H new ATOM 1434 N HIS A 101 12.451 3.381 3.633 1.00 0.00 N ATOM 1435 CA HIS A 101 11.236 3.415 2.828 1.00 0.00 C ATOM 1436 C HIS A 101 10.473 4.721 3.036 1.00 0.00 C ATOM 1437 O HIS A 101 9.524 5.019 2.311 1.00 0.00 O ATOM 1438 CB HIS A 101 10.339 2.223 3.165 1.00 0.00 C ATOM 1439 CG HIS A 101 9.075 2.176 2.363 1.00 0.00 C ATOM 1440 ND1 HIS A 101 9.060 2.091 0.986 1.00 0.00 N ATOM 1441 CD2 HIS A 101 7.778 2.203 2.750 1.00 0.00 C ATOM 1442 CE1 HIS A 101 7.809 2.068 0.562 1.00 0.00 C ATOM 1443 NE2 HIS A 101 7.012 2.134 1.612 1.00 0.00 N ATOM 0 H HIS A 101 12.445 2.685 4.379 1.00 0.00 H new ATOM 0 HA HIS A 101 11.528 3.354 1.780 1.00 0.00 H new ATOM 0 HB2 HIS A 101 10.897 1.301 3.001 1.00 0.00 H new ATOM 0 HB3 HIS A 101 10.086 2.258 4.225 1.00 0.00 H new ATOM 0 HD2 HIS A 101 7.413 2.267 3.765 1.00 0.00 H new ATOM 0 HE1 HIS A 101 7.492 2.006 -0.469 1.00 0.00 H new ATOM 0 HE2 HIS A 101 5.992 2.134 1.583 1.00 0.00 H new ATOM 1452 N GLU A 102 10.894 5.496 4.028 1.00 0.00 N ATOM 1453 CA GLU A 102 10.255 6.770 4.331 1.00 0.00 C ATOM 1454 C GLU A 102 10.292 7.699 3.123 1.00 0.00 C ATOM 1455 O GLU A 102 9.330 8.418 2.853 1.00 0.00 O ATOM 1456 CB GLU A 102 10.943 7.438 5.524 1.00 0.00 C ATOM 1457 CG GLU A 102 10.906 6.603 6.794 1.00 0.00 C ATOM 1458 CD GLU A 102 11.590 7.288 7.961 1.00 0.00 C ATOM 1459 OE1 GLU A 102 12.800 7.578 7.852 1.00 0.00 O ATOM 1460 OE2 GLU A 102 10.916 7.534 8.983 1.00 0.00 O ATOM 0 H GLU A 102 11.678 5.263 4.638 1.00 0.00 H new ATOM 0 HA GLU A 102 9.213 6.574 4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 102 11.981 7.644 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 102 10.466 8.399 5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 102 9.869 6.394 7.057 1.00 0.00 H new ATOM 0 HG3 GLU A 102 11.388 5.643 6.608 1.00 0.00 H new