*HEADER UNKNOWN FUNCTION 03-AUG-13 SMS21042 *TITLE TAIP-III_D2A *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TAIP-III_D2A; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS TRUNCATED AUTOINDUCING PEPTIDE D2A, UNKNOWN FUNCTION *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR Y.TAL-GAN, M.IVANCIC, G.CORNILESCU, C.C.CORNILESCU, H.E.BLACKWELL assign (resid 1 and name HA# ) (resid 2 and name HN ) 2.8 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and (name HB1 or name HB2 )) 2.8 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and (name HB2 or name HB1 )) 3.6 0.9 0.7 assign (resid 2 and name HA ) (resid 2 and name HN ) 3.0 0.6 0.6 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HN ) 4.1 0.8 0.8 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HN ) 3.0 0.6 0.6 assign (resid 2 and name HA ) (resid 3 and name HN ) 2.4 0.5 0.5 assign (resid 3 and name HA ) (resid 3 and name HB# ) 2.4 0.5 0.5 assign (resid 3 and name HA ) (resid 3 and name HN ) 3.5 0.7 0.7 assign (resid 3 and name HB# ) (resid 3 and name HN ) 2.9 0.6 0.6 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.8 0.6 0.6 assign (resid 3 and name HB# ) (resid 4 and name HD# ) 3.4 0.7 0.7 assign (resid 3 and name HB# ) (resid 4 and name HE# ) 4.5 0.9 0.9 assign (resid 3 and name HB# ) (resid 4 and name HN ) 3.9 0.8 0.8 assign (resid 4 and name HA ) (resid 4 and (name HB1 or name HB2 )) 3.1 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and (name HB2 or name HB1 )) 2.7 0.5 0.5 assign (resid 4 and name HA ) (resid 4 and name HD# ) 2.6 0.5 0.5 assign (resid 4 and name HA ) (resid 4 and name HE# ) 4.9 1.0 1.0 assign (resid 4 and name HA ) (resid 4 and name HN ) 2.6 0.5 0.5 assign (resid 4 and (name HB1 or name HB2 )) (resid 4 and name HD# ) 2.8 0.6 0.6 assign (resid 4 and (name HB1 or name HB2 )) (resid 4 and name HN ) 4.0 0.8 0.8 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HD# ) 2.8 0.6 0.6 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HE# ) 4.1 0.8 0.8 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HN ) 4.4 0.9 0.9 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.3 0.7 0.7 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.0 0.6 0.6 assign (resid 4 and (name HB2 or name HB1 )) (resid 5 and name HN ) 2.8 0.6 0.6 assign (resid 4 and name HD# ) (resid 5 and name HN ) 4.3 0.9 0.9 assign (resid 4 and name HN ) (resid 5 and name HN ) 4.5 0.9 0.9 assign (resid 4 and name HA ) (resid 6 and name HN ) 4.2 0.8 0.8 assign (resid 5 and name HA ) (resid 5 and (name HB1 or name HB2 )) 3.2 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and (name HB2 or name HB1 )) 2.9 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and (name HD1# or name HD2# )) 3.6 0.7 0.7 assign (resid 5 and name HA ) (resid 5 and (name HD2# or name HD1# )) 2.6 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and name HG ) 2.9 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and name HN ) 3.0 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and (name HD1# or name HD2# )) 2.1 0.4 0.4 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and (name HD2# or name HD1# )) 3.7 1.4 0.7 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HG ) 3.2 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.1 0.6 0.6 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and (name HD1# or name HD2# )) 2.3 0.5 0.5 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and (name HD2# or name HD1# )) 2.8 0.6 0.6 assign (resid 5 and (name HD1# or name HD2# )) (resid 5 and name HG ) 2.5 0.5 0.5 assign (resid 5 and (name HD2# or name HD1# )) (resid 5 and name HG ) 2.6 0.5 0.5 assign (resid 5 and (name HD2# or name HD1# )) (resid 5 and name HN ) 4.9 1.0 1.0 assign (resid 5 and name HG ) (resid 5 and name HN ) 3.3 0.7 0.7 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.6 0.7 0.7 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.1 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and (name HB1 or name HB2 )) 2.9 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and (name HB2 or name HB1 )) 2.9 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and (name HD1# or name HD2# )) 4.1 0.8 0.8 assign (resid 6 and name HA ) (resid 6 and (name HD2# or name HD1# )) 2.6 0.5 0.5 assign (resid 6 and name HA ) (resid 6 and name HG ) 3.4 0.7 0.7 assign (resid 6 and name HA ) (resid 6 and name HN ) 3.2 0.6 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD1# or name HD2# )) 2.8 0.6 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD2# or name HD1# )) 2.6 0.5 0.5 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HN ) 3.0 0.6 0.6 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and (name HD1# or name HD2# )) 2.7 0.5 0.5 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and name HN ) 3.0 0.6 0.6 assign (resid 6 and (name HD1# or name HD2# )) (resid 6 and name HG ) 2.6 0.5 0.5 assign (resid 6 and (name HD2# or name HD1# )) (resid 6 and name HG ) 2.4 0.5 0.5 assign (resid 6 and name HG ) (resid 6 and name HN ) 3.3 0.7 0.7 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 HA3 ACE 1 -15.218 -11.534 16.621 2 H2 ACE 1 HA1 ACE 1 -13.772 -12.542 16.619 3 H3 ACE 1 HA2 ACE 1 -13.827 -11.080 17.604 4 H CYS 2 HN CYS 2 -13.277 -13.787 18.503 5 HA CYS 2 HA CYS 2 -14.914 -13.853 20.819 6 HB2 CYS 2 HB2 CYS 2 -16.392 -14.829 18.885 7 HB3 CYS 2 HB1 CYS 2 -15.393 -16.266 19.104 8 H ALA 3 HN ALA 3 -14.412 -15.738 22.205 9 HA ALA 3 HA ALA 3 -12.067 -17.303 21.490 10 HB1 ALA 3 HB1 ALA 3 -10.876 -15.413 22.261 11 HB2 ALA 3 HB2 ALA 3 -10.908 -16.511 23.641 12 HB3 ALA 3 HB3 ALA 3 -12.009 -15.135 23.584 13 H PHE 4 HN PHE 4 -14.300 -19.384 23.342 14 HA PHE 4 HA PHE 4 -13.992 -17.855 20.864 15 HB2 PHE 4 HB2 PHE 4 -13.442 -20.676 20.400 16 HB3 PHE 4 HB1 PHE 4 -12.553 -19.253 19.852 17 HD1 PHE 4 HD1 PHE 4 -13.218 -21.192 22.998 18 HD2 PHE 4 HD2 PHE 4 -10.417 -18.877 20.708 19 HE1 PHE 4 HE1 PHE 4 -11.466 -21.629 24.698 20 HE2 PHE 4 HE2 PHE 4 -8.666 -19.314 22.408 21 HZ PHE 4 HZ PHE 4 -9.190 -20.691 24.403 22 H LEU 5 HN LEU 5 -15.060 -19.364 19.029 23 HA LEU 5 HA LEU 5 -16.924 -20.537 18.293 24 HB2 LEU 5 HB2 LEU 5 -16.623 -21.678 20.692 25 HB3 LEU 5 HB1 LEU 5 -18.103 -20.773 21.015 26 HG LEU 5 HG LEU 5 -17.831 -22.442 18.521 27 HD11 LEU 5 HD11 LEU 5 -17.380 -24.035 20.249 28 HD12 LEU 5 HD12 LEU 5 -19.091 -24.212 19.860 29 HD13 LEU 5 HD13 LEU 5 -18.604 -23.333 21.309 30 HD21 LEU 5 HD21 LEU 5 -20.149 -21.453 20.210 31 HD22 LEU 5 HD22 LEU 5 -20.323 -22.512 18.812 32 HD23 LEU 5 HD23 LEU 5 -19.696 -20.877 18.606 33 H LEU 6 HN LEU 6 -17.646 -18.485 21.122 34 HA LEU 6 HA LEU 6 -19.822 -17.235 19.566 35 HB2 LEU 6 HB2 LEU 6 -19.387 -16.906 22.528 36 HB3 LEU 6 HB1 LEU 6 -20.870 -16.681 21.601 37 HG LEU 6 HG LEU 6 -20.341 -19.275 21.014 38 HD11 LEU 6 HD11 LEU 6 -19.449 -20.440 22.887 39 HD12 LEU 6 HD12 LEU 6 -19.544 -19.012 23.918 40 HD13 LEU 6 HD13 LEU 6 -18.347 -19.088 22.626 41 HD21 LEU 6 HD21 LEU 6 -21.817 -18.109 23.391 42 HD22 LEU 6 HD22 LEU 6 -21.953 -19.799 22.907 43 HD23 LEU 6 HD23 LEU 6 -22.486 -18.524 21.812 Start of MODEL 2 1 H1 ACE 1 HA3 ACE 1 -14.140 -12.451 16.575 2 H2 ACE 1 HA1 ACE 1 -13.872 -13.855 15.540 3 H3 ACE 1 HA2 ACE 1 -12.557 -13.232 16.538 4 H CYS 2 HN CYS 2 -14.031 -12.789 18.915 5 HA CYS 2 HA CYS 2 -14.920 -13.855 20.760 6 HB2 CYS 2 HB2 CYS 2 -16.388 -14.960 18.864 7 HB3 CYS 2 HB1 CYS 2 -15.397 -16.375 19.219 8 H ALA 3 HN ALA 3 -14.461 -15.775 22.174 9 HA ALA 3 HA ALA 3 -12.066 -17.293 21.537 10 HB1 ALA 3 HB1 ALA 3 -11.010 -15.282 22.319 11 HB2 ALA 3 HB2 ALA 3 -10.896 -16.476 23.613 12 HB3 ALA 3 HB3 ALA 3 -12.096 -15.187 23.706 13 H PHE 4 HN PHE 4 -14.311 -19.397 23.352 14 HA PHE 4 HA PHE 4 -13.948 -17.884 20.869 15 HB2 PHE 4 HB2 PHE 4 -13.396 -20.449 20.030 16 HB3 PHE 4 HB1 PHE 4 -12.197 -19.180 20.280 17 HD1 PHE 4 HD2 PHE 4 -10.824 -19.114 22.304 18 HD2 PHE 4 HD1 PHE 4 -13.737 -22.211 21.690 19 HE1 PHE 4 HE2 PHE 4 -9.814 -20.430 24.148 20 HE2 PHE 4 HE1 PHE 4 -12.727 -23.526 23.534 21 HZ PHE 4 HZ PHE 4 -10.765 -22.636 24.763 22 H LEU 5 HN LEU 5 -15.039 -19.255 19.018 23 HA LEU 5 HA LEU 5 -16.886 -20.433 18.228 24 HB2 LEU 5 HB2 LEU 5 -16.584 -21.677 20.568 25 HB3 LEU 5 HB1 LEU 5 -18.057 -20.782 20.945 26 HG LEU 5 HG LEU 5 -17.808 -22.344 18.379 27 HD11 LEU 5 HD11 LEU 5 -19.043 -24.176 19.620 28 HD12 LEU 5 HD12 LEU 5 -18.627 -23.345 21.119 29 HD13 LEU 5 HD13 LEU 5 -17.352 -23.986 20.082 30 HD21 LEU 5 HD21 LEU 5 -20.101 -21.372 20.112 31 HD22 LEU 5 HD22 LEU 5 -20.309 -22.421 18.708 32 HD23 LEU 5 HD23 LEU 5 -19.665 -20.791 18.505 33 H LEU 6 HN LEU 6 -17.631 -18.497 21.135 34 HA LEU 6 HA LEU 6 -19.855 -17.247 19.659 35 HB2 LEU 6 HB2 LEU 6 -19.283 -16.943 22.604 36 HB3 LEU 6 HB1 LEU 6 -20.804 -16.682 21.749 37 HG LEU 6 HG LEU 6 -20.343 -19.270 21.094 38 HD11 LEU 6 HD11 LEU 6 -18.272 -19.112 22.630 39 HD12 LEU 6 HD12 LEU 6 -19.354 -20.484 22.870 40 HD13 LEU 6 HD13 LEU 6 -19.424 -19.102 23.965 41 HD21 LEU 6 HD21 LEU 6 -21.857 -19.803 23.075 42 HD22 LEU 6 HD22 LEU 6 -22.437 -18.528 22.002 43 HD23 LEU 6 HD23 LEU 6 -21.692 -18.111 23.545 Start of MODEL 3 1 H1 ACE 1 HA3 ACE 1 -13.354 -12.429 16.783 2 H2 ACE 1 HA1 ACE 1 -14.874 -11.575 16.518 3 H3 ACE 1 HA2 ACE 1 -14.654 -13.204 15.880 4 H CYS 2 HN CYS 2 -13.311 -14.198 18.263 5 HA CYS 2 HA CYS 2 -14.899 -13.830 20.583 6 HB2 CYS 2 HB2 CYS 2 -16.431 -15.089 18.855 7 HB3 CYS 2 HB1 CYS 2 -15.472 -16.490 19.335 8 H ALA 3 HN ALA 3 -14.567 -15.807 22.118 9 HA ALA 3 HA ALA 3 -12.099 -17.269 21.646 10 HB1 ALA 3 HB1 ALA 3 -10.863 -16.350 23.469 11 HB2 ALA 3 HB2 ALA 3 -12.247 -15.405 24.017 12 HB3 ALA 3 HB3 ALA 3 -11.430 -14.979 22.514 13 H PHE 4 HN PHE 4 -14.385 -19.409 23.363 14 HA PHE 4 HA PHE 4 -13.838 -17.940 20.875 15 HB2 PHE 4 HB2 PHE 4 -13.176 -20.229 19.878 16 HB3 PHE 4 HB1 PHE 4 -11.980 -19.381 20.858 17 HD1 PHE 4 HD1 PHE 4 -11.955 -19.932 23.408 18 HD2 PHE 4 HD2 PHE 4 -13.793 -22.424 20.431 19 HE1 PHE 4 HE1 PHE 4 -11.860 -21.861 24.964 20 HE2 PHE 4 HE2 PHE 4 -13.697 -24.353 21.986 21 HZ PHE 4 HZ PHE 4 -12.731 -24.072 24.253 22 H LEU 5 HN LEU 5 -14.936 -19.118 18.986 23 HA LEU 5 HA LEU 5 -16.798 -20.118 18.037 24 HB2 LEU 5 HB2 LEU 5 -16.504 -21.688 20.159 25 HB3 LEU 5 HB1 LEU 5 -17.957 -20.840 20.691 26 HG LEU 5 HG LEU 5 -17.747 -22.059 17.936 27 HD11 LEU 5 HD11 LEU 5 -18.619 -23.328 20.543 28 HD12 LEU 5 HD12 LEU 5 -17.409 -23.921 19.405 29 HD13 LEU 5 HD13 LEU 5 -19.117 -23.947 18.968 30 HD21 LEU 5 HD21 LEU 5 -20.285 -22.100 18.326 31 HD22 LEU 5 HD22 LEU 5 -19.552 -20.510 18.116 32 HD23 LEU 5 HD23 LEU 5 -19.976 -21.079 19.731 33 H LEU 6 HN LEU 6 -17.584 -18.618 21.181 34 HA LEU 6 HA LEU 6 -19.924 -17.328 20.005 35 HB2 LEU 6 HB2 LEU 6 -20.226 -18.250 22.213 36 HB3 LEU 6 HB1 LEU 6 -18.818 -17.377 22.820 37 HG LEU 6 HG LEU 6 -20.827 -15.660 21.520 38 HD11 LEU 6 HD11 LEU 6 -21.468 -17.207 24.046 39 HD12 LEU 6 HD12 LEU 6 -22.400 -17.176 22.549 40 HD13 LEU 6 HD13 LEU 6 -22.312 -15.735 23.562 41 HD21 LEU 6 HD21 LEU 6 -19.666 -15.519 24.309 42 HD22 LEU 6 HD22 LEU 6 -20.250 -14.190 23.306 43 HD23 LEU 6 HD23 LEU 6 -18.749 -15.018 22.890 Start of MODEL 4 1 H1 ACE 1 HA3 ACE 1 -15.842 -14.090 16.242 2 H2 ACE 1 HA1 ACE 1 -14.155 -13.582 16.160 3 H3 ACE 1 HA2 ACE 1 -15.441 -12.375 16.145 4 H CYS 2 HN CYS 2 -14.344 -15.116 18.163 5 HA CYS 2 HA CYS 2 -14.211 -13.416 20.505 6 HB2 CYS 2 HB2 CYS 2 -15.759 -15.175 21.713 7 HB3 CYS 2 HB1 CYS 2 -16.466 -13.803 20.860 8 H ALA 3 HN ALA 3 -14.186 -15.467 22.430 9 HA ALA 3 HA ALA 3 -12.122 -17.342 21.506 10 HB1 ALA 3 HB1 ALA 3 -10.549 -16.721 23.169 11 HB2 ALA 3 HB2 ALA 3 -11.719 -15.702 24.007 12 HB3 ALA 3 HB3 ALA 3 -11.075 -15.203 22.442 13 H PHE 4 HN PHE 4 -14.341 -19.386 23.351 14 HA PHE 4 HA PHE 4 -13.863 -17.909 20.864 15 HB2 PHE 4 HB2 PHE 4 -13.169 -20.122 19.787 16 HB3 PHE 4 HB1 PHE 4 -11.972 -19.340 20.819 17 HD1 PHE 4 HD1 PHE 4 -11.951 -20.041 23.329 18 HD2 PHE 4 HD2 PHE 4 -13.807 -22.340 20.211 19 HE1 PHE 4 HE1 PHE 4 -11.870 -22.059 24.769 20 HE2 PHE 4 HE2 PHE 4 -13.727 -24.358 21.651 21 HZ PHE 4 HZ PHE 4 -12.758 -24.218 23.930 22 H LEU 5 HN LEU 5 -14.982 -19.160 18.996 23 HA LEU 5 HA LEU 5 -16.834 -20.286 18.145 24 HB2 LEU 5 HB2 LEU 5 -16.590 -21.630 20.418 25 HB3 LEU 5 HB1 LEU 5 -18.017 -20.691 20.859 26 HG LEU 5 HG LEU 5 -17.839 -22.211 18.252 27 HD11 LEU 5 HD11 LEU 5 -17.583 -23.902 19.930 28 HD12 LEU 5 HD12 LEU 5 -19.287 -23.917 19.474 29 HD13 LEU 5 HD13 LEU 5 -18.783 -23.140 20.974 30 HD21 LEU 5 HD21 LEU 5 -20.378 -22.109 18.609 31 HD22 LEU 5 HD22 LEU 5 -19.582 -20.579 18.239 32 HD23 LEU 5 HD23 LEU 5 -20.045 -20.954 19.899 33 H LEU 6 HN LEU 6 -17.721 -18.549 21.142 34 HA LEU 6 HA LEU 6 -19.911 -17.231 19.717 35 HB2 LEU 6 HB2 LEU 6 -20.748 -16.619 21.832 36 HB3 LEU 6 HB1 LEU 6 -20.079 -18.231 22.087 37 HG LEU 6 HG LEU 6 -18.711 -15.601 22.726 38 HD11 LEU 6 HD11 LEU 6 -18.917 -16.329 25.044 39 HD12 LEU 6 HD12 LEU 6 -19.650 -17.850 24.533 40 HD13 LEU 6 HD13 LEU 6 -20.514 -16.331 24.298 41 HD21 LEU 6 HD21 LEU 6 -17.014 -17.132 22.012 42 HD22 LEU 6 HD22 LEU 6 -17.781 -18.480 22.853 43 HD23 LEU 6 HD23 LEU 6 -17.004 -17.192 23.774 Start of MODEL 5 1 H1 ACE 1 HA3 ACE 1 -14.192 -13.323 16.346 2 H2 ACE 1 HA1 ACE 1 -15.329 -11.978 16.422 3 H3 ACE 1 HA2 ACE 1 -15.928 -13.636 16.390 4 H CYS 2 HN CYS 2 -14.310 -14.878 18.223 5 HA CYS 2 HA CYS 2 -14.224 -13.366 20.693 6 HB2 CYS 2 HB2 CYS 2 -15.728 -15.217 21.774 7 HB3 CYS 2 HB1 CYS 2 -16.484 -13.844 20.966 8 H ALA 3 HN ALA 3 -14.115 -15.491 22.475 9 HA ALA 3 HA ALA 3 -12.085 -17.332 21.424 10 HB1 ALA 3 HB1 ALA 3 -10.703 -16.805 23.528 11 HB2 ALA 3 HB2 ALA 3 -11.653 -15.322 23.629 12 HB3 ALA 3 HB3 ALA 3 -10.648 -15.632 22.212 13 H PHE 4 HN PHE 4 -14.292 -19.378 23.304 14 HA PHE 4 HA PHE 4 -14.035 -17.778 20.878 15 HB2 PHE 4 HB2 PHE 4 -13.462 -20.488 20.144 16 HB3 PHE 4 HB1 PHE 4 -12.484 -19.044 19.879 17 HD1 PHE 4 HD1 PHE 4 -13.485 -21.260 22.747 18 HD2 PHE 4 HD2 PHE 4 -10.354 -19.046 20.808 19 HE1 PHE 4 HE1 PHE 4 -11.873 -22.033 24.466 20 HE2 PHE 4 HE2 PHE 4 -8.743 -19.820 22.527 21 HZ PHE 4 HZ PHE 4 -9.502 -21.313 24.356 22 H LEU 5 HN LEU 5 -15.070 -19.346 19.013 23 HA LEU 5 HA LEU 5 -16.927 -20.554 18.304 24 HB2 LEU 5 HB2 LEU 5 -16.628 -21.639 20.726 25 HB3 LEU 5 HB1 LEU 5 -18.103 -20.722 21.035 26 HG LEU 5 HG LEU 5 -17.852 -22.442 18.574 27 HD11 LEU 5 HD11 LEU 5 -17.381 -24.004 20.325 28 HD12 LEU 5 HD12 LEU 5 -19.096 -24.189 19.959 29 HD13 LEU 5 HD13 LEU 5 -18.592 -23.282 21.386 30 HD21 LEU 5 HD21 LEU 5 -20.343 -22.515 18.907 31 HD22 LEU 5 HD22 LEU 5 -19.720 -20.888 18.639 32 HD23 LEU 5 HD23 LEU 5 -20.148 -21.412 20.268 33 H LEU 6 HN LEU 6 -17.627 -18.400 21.062 34 HA LEU 6 HA LEU 6 -19.807 -17.200 19.471 35 HB2 LEU 6 HB2 LEU 6 -19.379 -16.785 22.423 36 HB3 LEU 6 HB1 LEU 6 -20.861 -16.588 21.485 37 HG LEU 6 HG LEU 6 -20.336 -19.197 20.978 38 HD11 LEU 6 HD11 LEU 6 -18.339 -18.972 22.576 39 HD12 LEU 6 HD12 LEU 6 -19.448 -20.308 22.889 40 HD13 LEU 6 HD13 LEU 6 -19.531 -18.846 23.871 41 HD21 LEU 6 HD21 LEU 6 -22.479 -18.422 21.756 42 HD22 LEU 6 HD22 LEU 6 -21.808 -17.959 23.321 43 HD23 LEU 6 HD23 LEU 6 -21.946 -19.664 22.888 Start of MODEL 6 1 H1 ACE 1 HA3 ACE 1 -12.700 -13.230 16.553 2 H2 ACE 1 HA1 ACE 1 -14.356 -13.370 15.962 3 H3 ACE 1 HA2 ACE 1 -13.173 -14.622 15.578 4 H CYS 2 HN CYS 2 -14.245 -12.952 18.555 5 HA CYS 2 HA CYS 2 -14.883 -13.759 20.608 6 HB2 CYS 2 HB2 CYS 2 -16.638 -14.856 19.186 7 HB3 CYS 2 HB1 CYS 2 -15.604 -16.282 19.101 8 H ALA 3 HN ALA 3 -14.550 -15.714 22.147 9 HA ALA 3 HA ALA 3 -12.149 -17.264 21.594 10 HB1 ALA 3 HB1 ALA 3 -11.126 -16.406 23.787 11 HB2 ALA 3 HB2 ALA 3 -12.244 -15.050 23.638 12 HB3 ALA 3 HB3 ALA 3 -11.033 -15.336 22.388 13 H PHE 4 HN PHE 4 -14.441 -19.348 23.365 14 HA PHE 4 HA PHE 4 -13.976 -17.881 20.870 15 HB2 PHE 4 HB2 PHE 4 -13.427 -20.743 20.588 16 HB3 PHE 4 HB1 PHE 4 -12.539 -19.358 19.954 17 HD1 PHE 4 HD1 PHE 4 -13.251 -21.098 23.202 18 HD2 PHE 4 HD2 PHE 4 -10.443 -18.851 20.851 19 HE1 PHE 4 HE1 PHE 4 -11.538 -21.383 24.973 20 HE2 PHE 4 HE2 PHE 4 -8.732 -19.135 22.622 21 HZ PHE 4 HZ PHE 4 -9.278 -20.402 24.683 22 H LEU 5 HN LEU 5 -14.977 -19.340 19.005 23 HA LEU 5 HA LEU 5 -16.827 -20.421 18.133 24 HB2 LEU 5 HB2 LEU 5 -16.530 -21.779 20.408 25 HB3 LEU 5 HB1 LEU 5 -18.021 -20.930 20.815 26 HG LEU 5 HG LEU 5 -17.622 -22.508 18.258 27 HD11 LEU 5 HD11 LEU 5 -18.924 -23.270 20.888 28 HD12 LEU 5 HD12 LEU 5 -17.555 -24.064 20.109 29 HD13 LEU 5 HD13 LEU 5 -19.159 -24.161 19.384 30 HD21 LEU 5 HD21 LEU 5 -19.815 -20.891 19.473 31 HD22 LEU 5 HD22 LEU 5 -20.279 -22.373 18.639 32 HD23 LEU 5 HD23 LEU 5 -19.395 -21.116 17.775 33 H LEU 6 HN LEU 6 -17.268 -18.270 20.892 34 HA LEU 6 HA LEU 6 -19.242 -16.758 19.361 35 HB2 LEU 6 HB2 LEU 6 -20.971 -16.858 20.961 36 HB3 LEU 6 HB1 LEU 6 -20.429 -18.529 20.804 37 HG LEU 6 HG LEU 6 -19.614 -16.571 22.970 38 HD11 LEU 6 HD11 LEU 6 -21.896 -17.594 23.158 39 HD12 LEU 6 HD12 LEU 6 -20.809 -18.079 24.460 40 HD13 LEU 6 HD13 LEU 6 -21.140 -19.187 23.128 41 HD21 LEU 6 HD21 LEU 6 -18.529 -18.733 23.891 42 HD22 LEU 6 HD22 LEU 6 -17.696 -17.904 22.577 43 HD23 LEU 6 HD23 LEU 6 -18.661 -19.342 22.242 Start of MODEL 7 1 H1 ACE 1 HA3 ACE 1 -12.586 -14.301 15.829 2 H2 ACE 1 HA1 ACE 1 -12.823 -12.867 16.827 3 H3 ACE 1 HA2 ACE 1 -14.171 -13.533 15.904 4 H CYS 2 HN CYS 2 -14.664 -13.157 18.501 5 HA CYS 2 HA CYS 2 -15.323 -14.174 20.453 6 HB2 CYS 2 HB2 CYS 2 -15.438 -16.410 18.449 7 HB3 CYS 2 HB1 CYS 2 -15.805 -16.711 20.147 8 H ALA 3 HN ALA 3 -14.772 -16.070 21.985 9 HA ALA 3 HA ALA 3 -12.105 -17.164 21.738 10 HB1 ALA 3 HB1 ALA 3 -11.663 -14.851 22.533 11 HB2 ALA 3 HB2 ALA 3 -11.183 -16.076 23.709 12 HB3 ALA 3 HB3 ALA 3 -12.678 -15.168 23.940 13 H PHE 4 HN PHE 4 -14.291 -19.487 23.390 14 HA PHE 4 HA PHE 4 -13.731 -18.002 20.905 15 HB2 PHE 4 HB2 PHE 4 -13.150 -20.368 19.964 16 HB3 PHE 4 HB1 PHE 4 -11.924 -19.474 20.864 17 HD1 PHE 4 HD1 PHE 4 -11.865 -19.871 23.451 18 HD2 PHE 4 HD2 PHE 4 -13.731 -22.534 20.644 19 HE1 PHE 4 HE1 PHE 4 -11.738 -21.709 25.111 20 HE2 PHE 4 HE2 PHE 4 -13.604 -24.372 22.304 21 HZ PHE 4 HZ PHE 4 -12.607 -23.960 24.538 22 H LEU 5 HN LEU 5 -14.856 -19.064 19.005 23 HA LEU 5 HA LEU 5 -16.721 -20.032 18.018 24 HB2 LEU 5 HB2 LEU 5 -16.504 -21.615 20.151 25 HB3 LEU 5 HB1 LEU 5 -17.960 -20.744 20.634 26 HG LEU 5 HG LEU 5 -17.678 -21.958 17.884 27 HD11 LEU 5 HD11 LEU 5 -17.410 -23.832 19.349 28 HD12 LEU 5 HD12 LEU 5 -19.104 -23.832 18.864 29 HD13 LEU 5 HD13 LEU 5 -18.643 -23.228 20.456 30 HD21 LEU 5 HD21 LEU 5 -19.965 -20.991 19.617 31 HD22 LEU 5 HD22 LEU 5 -20.217 -21.956 18.161 32 HD23 LEU 5 HD23 LEU 5 -19.462 -20.365 18.047 33 H LEU 6 HN LEU 6 -17.508 -18.534 21.163 34 HA LEU 6 HA LEU 6 -19.718 -17.081 19.885 35 HB2 LEU 6 HB2 LEU 6 -20.331 -16.468 22.213 36 HB3 LEU 6 HB1 LEU 6 -20.252 -18.214 21.975 37 HG LEU 6 HG LEU 6 -17.730 -16.890 22.820 38 HD11 LEU 6 HD11 LEU 6 -19.241 -15.707 24.276 39 HD12 LEU 6 HD12 LEU 6 -18.514 -17.003 25.226 40 HD13 LEU 6 HD13 LEU 6 -20.157 -17.177 24.610 41 HD21 LEU 6 HD21 LEU 6 -18.313 -19.422 22.441 42 HD22 LEU 6 HD22 LEU 6 -19.051 -19.304 24.039 43 HD23 LEU 6 HD23 LEU 6 -17.332 -18.965 23.834 Start of MODEL 8 1 H1 ACE 1 HA3 ACE 1 -15.319 -12.220 16.240 2 H2 ACE 1 HA1 ACE 1 -15.946 -13.868 16.295 3 H3 ACE 1 HA2 ACE 1 -14.205 -13.587 16.235 4 H CYS 2 HN CYS 2 -14.326 -15.031 18.189 5 HA CYS 2 HA CYS 2 -14.227 -13.394 20.578 6 HB2 CYS 2 HB2 CYS 2 -15.748 -15.200 21.739 7 HB3 CYS 2 HB1 CYS 2 -16.481 -13.830 20.905 8 H ALA 3 HN ALA 3 -14.174 -15.500 22.445 9 HA ALA 3 HA ALA 3 -12.097 -17.333 21.478 10 HB1 ALA 3 HB1 ALA 3 -11.747 -15.289 23.666 11 HB2 ALA 3 HB2 ALA 3 -10.708 -15.592 22.273 12 HB3 ALA 3 HB3 ALA 3 -10.770 -16.755 23.598 13 H PHE 4 HN PHE 4 -14.303 -19.393 23.331 14 HA PHE 4 HA PHE 4 -13.921 -17.857 20.869 15 HB2 PHE 4 HB2 PHE 4 -13.409 -20.430 20.006 16 HB3 PHE 4 HB1 PHE 4 -12.200 -19.165 20.232 17 HD1 PHE 4 HD1 PHE 4 -13.727 -22.188 21.677 18 HD2 PHE 4 HD2 PHE 4 -10.786 -19.105 22.225 19 HE1 PHE 4 HE1 PHE 4 -12.687 -23.505 23.502 20 HE2 PHE 4 HE2 PHE 4 -9.746 -20.422 24.050 21 HZ PHE 4 HZ PHE 4 -10.695 -22.622 24.689 22 H LEU 5 HN LEU 5 -15.015 -19.245 19.002 23 HA LEU 5 HA LEU 5 -16.876 -20.402 18.217 24 HB2 LEU 5 HB2 LEU 5 -16.620 -21.635 20.552 25 HB3 LEU 5 HB1 LEU 5 -18.045 -20.675 20.952 26 HG LEU 5 HG LEU 5 -17.878 -22.317 18.420 27 HD11 LEU 5 HD11 LEU 5 -18.802 -23.121 21.189 28 HD12 LEU 5 HD12 LEU 5 -17.608 -23.928 20.173 29 HD13 LEU 5 HD13 LEU 5 -19.314 -23.967 19.729 30 HD21 LEU 5 HD21 LEU 5 -19.626 -20.691 18.343 31 HD22 LEU 5 HD22 LEU 5 -20.078 -20.990 20.022 32 HD23 LEU 5 HD23 LEU 5 -20.415 -22.205 18.788 33 H LEU 6 HN LEU 6 -17.718 -18.500 21.125 34 HA LEU 6 HA LEU 6 -19.882 -17.216 19.613 35 HB2 LEU 6 HB2 LEU 6 -20.805 -16.585 21.686 36 HB3 LEU 6 HB1 LEU 6 -20.162 -18.201 21.979 37 HG LEU 6 HG LEU 6 -18.804 -15.577 22.665 38 HD11 LEU 6 HD11 LEU 6 -19.113 -16.289 24.973 39 HD12 LEU 6 HD12 LEU 6 -19.820 -17.814 24.443 40 HD13 LEU 6 HD13 LEU 6 -20.678 -16.299 24.160 41 HD21 LEU 6 HD21 LEU 6 -17.080 -17.107 22.035 42 HD22 LEU 6 HD22 LEU 6 -17.894 -18.460 22.822 43 HD23 LEU 6 HD23 LEU 6 -17.158 -17.187 23.796 Start of MODEL 9 1 H1 ACE 1 HA3 ACE 1 -13.858 -12.650 16.725 2 H2 ACE 1 HA1 ACE 1 -12.885 -11.714 17.859 3 H3 ACE 1 HA2 ACE 1 -14.507 -11.169 17.429 4 H CYS 2 HN CYS 2 -12.922 -14.112 18.701 5 HA CYS 2 HA CYS 2 -14.405 -14.123 21.121 6 HB2 CYS 2 HB2 CYS 2 -16.172 -14.758 19.377 7 HB3 CYS 2 HB1 CYS 2 -15.282 -16.270 19.192 8 H ALA 3 HN ALA 3 -14.126 -16.204 22.318 9 HA ALA 3 HA ALA 3 -11.991 -17.945 21.380 10 HB1 ALA 3 HB1 ALA 3 -10.718 -17.512 23.569 11 HB2 ALA 3 HB2 ALA 3 -11.652 -16.019 23.674 12 HB3 ALA 3 HB3 ALA 3 -10.578 -16.292 22.302 13 H PHE 4 HN PHE 4 -14.414 -19.944 23.075 14 HA PHE 4 HA PHE 4 -14.006 -18.209 20.760 15 HB2 PHE 4 HB2 PHE 4 -13.693 -20.969 19.942 16 HB3 PHE 4 HB1 PHE 4 -12.658 -19.580 19.607 17 HD1 PHE 4 HD1 PHE 4 -13.582 -21.824 22.475 18 HD2 PHE 4 HD2 PHE 4 -10.501 -19.590 20.483 19 HE1 PHE 4 HE1 PHE 4 -11.915 -22.672 24.103 20 HE2 PHE 4 HE2 PHE 4 -8.834 -20.438 22.111 21 HZ PHE 4 HZ PHE 4 -9.541 -21.979 23.921 22 H LEU 5 HN LEU 5 -15.200 -19.488 18.801 23 HA LEU 5 HA LEU 5 -17.160 -20.434 17.995 24 HB2 LEU 5 HB2 LEU 5 -16.905 -21.829 20.257 25 HB3 LEU 5 HB1 LEU 5 -18.300 -20.852 20.716 26 HG LEU 5 HG LEU 5 -18.131 -22.441 18.142 27 HD11 LEU 5 HD11 LEU 5 -18.138 -24.011 19.981 28 HD12 LEU 5 HD12 LEU 5 -19.770 -23.961 19.312 29 HD13 LEU 5 HD13 LEU 5 -19.403 -23.106 20.811 30 HD21 LEU 5 HD21 LEU 5 -20.755 -22.072 18.633 31 HD22 LEU 5 HD22 LEU 5 -19.795 -20.909 17.719 32 HD23 LEU 5 HD23 LEU 5 -20.119 -20.633 19.431 33 H LEU 6 HN LEU 6 -17.210 -18.204 20.704 34 HA LEU 6 HA LEU 6 -19.103 -16.513 19.295 35 HB2 LEU 6 HB2 LEU 6 -20.780 -16.456 21.000 36 HB3 LEU 6 HB1 LEU 6 -20.499 -18.156 20.625 37 HG LEU 6 HG LEU 6 -18.634 -17.721 22.584 38 HD11 LEU 6 HD11 LEU 6 -19.533 -16.359 24.304 39 HD12 LEU 6 HD12 LEU 6 -21.115 -16.281 23.529 40 HD13 LEU 6 HD13 LEU 6 -19.749 -15.406 22.836 41 HD21 LEU 6 HD21 LEU 6 -20.315 -18.849 24.085 42 HD22 LEU 6 HD22 LEU 6 -20.126 -19.631 22.515 43 HD23 LEU 6 HD23 LEU 6 -21.525 -18.603 22.826 Start of MODEL 10 1 H1 ACE 1 HA3 ACE 1 -15.933 -13.062 16.009 2 H2 ACE 1 HA1 ACE 1 -14.948 -14.522 16.100 3 H3 ACE 1 HA2 ACE 1 -14.188 -12.936 16.234 4 H CYS 2 HN CYS 2 -14.067 -15.151 18.131 5 HA CYS 2 HA CYS 2 -14.857 -13.671 20.516 6 HB2 CYS 2 HB2 CYS 2 -15.699 -16.554 20.298 7 HB3 CYS 2 HB1 CYS 2 -16.215 -15.340 21.468 8 H ALA 3 HN ALA 3 -14.601 -16.064 22.154 9 HA ALA 3 HA ALA 3 -11.973 -17.172 21.688 10 HB1 ALA 3 HB1 ALA 3 -10.898 -16.246 23.645 11 HB2 ALA 3 HB2 ALA 3 -12.368 -15.382 24.096 12 HB3 ALA 3 HB3 ALA 3 -11.479 -14.912 22.648 13 H PHE 4 HN PHE 4 -14.133 -19.568 23.272 14 HA PHE 4 HA PHE 4 -13.831 -17.871 20.898 15 HB2 PHE 4 HB2 PHE 4 -12.997 -19.960 19.660 16 HB3 PHE 4 HB1 PHE 4 -11.840 -19.129 20.701 17 HD1 PHE 4 HD1 PHE 4 -11.676 -19.959 23.167 18 HD2 PHE 4 HD2 PHE 4 -13.425 -22.246 19.979 19 HE1 PHE 4 HE1 PHE 4 -11.374 -22.034 24.490 20 HE2 PHE 4 HE2 PHE 4 -13.122 -24.321 21.302 21 HZ PHE 4 HZ PHE 4 -12.096 -24.216 23.557 22 H LEU 5 HN LEU 5 -15.027 -18.780 19.017 23 HA LEU 5 HA LEU 5 -16.920 -19.660 18.053 24 HB2 LEU 5 HB2 LEU 5 -15.942 -21.734 19.436 25 HB3 LEU 5 HB1 LEU 5 -17.444 -21.501 20.330 26 HG LEU 5 HG LEU 5 -17.374 -21.643 17.311 27 HD11 LEU 5 HD11 LEU 5 -17.645 -23.862 19.351 28 HD12 LEU 5 HD12 LEU 5 -16.493 -23.755 18.021 29 HD13 LEU 5 HD13 LEU 5 -18.204 -24.022 17.687 30 HD21 LEU 5 HD21 LEU 5 -19.781 -22.344 17.758 31 HD22 LEU 5 HD22 LEU 5 -19.398 -20.674 18.176 32 HD23 LEU 5 HD23 LEU 5 -19.513 -21.896 19.443 33 H LEU 6 HN LEU 6 -17.213 -17.335 19.469 34 HA LEU 6 HA LEU 6 -19.983 -17.214 19.910 35 HB2 LEU 6 HB2 LEU 6 -19.955 -16.774 22.387 36 HB3 LEU 6 HB1 LEU 6 -19.640 -18.453 21.944 37 HG LEU 6 HG LEU 6 -17.110 -17.434 21.911 38 HD11 LEU 6 HD11 LEU 6 -18.144 -15.260 22.803 39 HD12 LEU 6 HD12 LEU 6 -16.787 -15.916 23.719 40 HD13 LEU 6 HD13 LEU 6 -18.437 -16.142 24.301 41 HD21 LEU 6 HD21 LEU 6 -16.913 -18.466 24.199 42 HD22 LEU 6 HD22 LEU 6 -17.750 -19.491 23.033 43 HD23 LEU 6 HD23 LEU 6 -18.671 -18.594 24.240