*HEADER UNKNOWN FUNCTION 03-AUG-13 SMS21041 *TITLE TAIP-III *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TAIP-III; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS TRUNCATED AUTOINDUCING PEPTIDE, 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 ) 3.1 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and (name HB1 or name HB2 )) 3.1 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and (name HB2 or name HB1 )) 4.1 1.4 0.8 assign (resid 2 and name HA ) (resid 2 and name HN ) 3.5 0.7 0.7 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HN ) 3.9 0.8 0.8 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HN ) 3.3 0.7 0.7 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 HB1 or name HB2 )) 3.2 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and (name HB2 or name HB1 )) 3.1 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and name HN ) 2.0 0.4 0.4 assign (resid 3 and (name HB1 or name HB2 )) (resid 3 and name HN ) 3.4 0.7 0.7 assign (resid 3 and (name HB2 or name HB1 )) (resid 3 and name HN ) 3.6 0.7 0.7 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.5 0.5 0.6 assign (resid 3 and (name HB1 or name HB2 )) (resid 4 and name HD# ) 2.4 0.5 0.5 assign (resid 3 and (name HB1 or name HB2 )) (resid 4 and name HN ) 3.3 0.7 0.7 assign (resid 3 and (name HB2 or name HB1 )) (resid 4 and name HD# ) 2.8 0.6 0.6 assign (resid 3 and (name HB2 or name HB1 )) (resid 4 and name HN ) 2.7 0.5 0.5 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.7 0.5 0.5 assign (resid 4 and name HA ) (resid 4 and name HD# ) 2.8 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and name HE# ) 3.2 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and name HN ) 2.2 0.4 0.4 assign (resid 4 and name HB# ) (resid 4 and name HD# ) 2.8 0.6 0.6 assign (resid 4 and name HB# ) (resid 4 and name HE# ) 4.1 0.8 0.8 assign (resid 4 and name HB# ) (resid 4 and name HN ) 4.1 1.4 0.8 assign (resid 4 and name HD# ) (resid 4 and name HN ) 4.9 1.0 1.0 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 4 and name HB# ) (resid 5 and name HN ) 2.9 0.6 0.6 assign (resid 4 and name HD# ) (resid 5 and name HN ) 4.1 0.8 0.8 assign (resid 4 and name HD# ) (resid 6 and name HN ) 4.5 0.9 0.9 assign (resid 5 and name HA ) (resid 5 and (name HB1 or name HB2 )) 3.5 0.7 0.7 assign (resid 5 and name HA ) (resid 5 and (name HB2 or name HB1 )) 3.1 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and (name HD1# or name HD2# )) 3.3 0.7 0.7 assign (resid 5 and name HA ) (resid 5 and (name HD2# or name HD1# )) 2.9 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and name HG ) 3.5 0.7 0.7 assign (resid 5 and name HA ) (resid 5 and name HN ) 3.3 0.7 0.7 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and (name HD1# or name HD2# )) 2.8 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and (name HD2# or name HD1# )) 3.6 1.2 0.7 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HG ) 3.0 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.5 0.7 0.7 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and (name HD1# or name HD2# )) 2.6 0.5 0.5 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and (name HD2# or name HD1# )) 3.1 0.8 0.6 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and name HN ) 4.2 1.1 0.8 assign (resid 5 and (name HD1# or name HD2# )) (resid 5 and name HG ) 2.4 0.5 0.5 assign (resid 5 and (name HD2# or name HD1# )) (resid 5 and name HG ) 2.7 0.5 0.5 assign (resid 5 and name HG ) (resid 5 and name HN ) 3.7 0.7 0.7 assign (resid 5 and name HA ) (resid 6 and name HN ) 4.0 0.8 0.8 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.2 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and (name HB1 or name HB2 )) 3.4 0.8 0.7 assign (resid 6 and name HA ) (resid 6 and (name HB2 or name HB1 )) 3.9 1.3 0.8 assign (resid 6 and name HA ) (resid 6 and (name HD1# or name HD2# )) 4.3 0.9 0.9 assign (resid 6 and name HA ) (resid 6 and (name HD2# or name HD1# )) 2.8 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and name HG ) 4.0 0.8 0.8 assign (resid 6 and name HA ) (resid 6 and name HN ) 2.4 0.5 0.5 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD1# or name HD2# )) 3.0 0.7 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD2# or name HD1# )) 3.1 0.8 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HN ) 4.8 1.0 1.0 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 ) 3.2 0.6 0.6 assign (resid 6 and (name HD1# or name HD2# )) (resid 6 and name HG ) 2.1 0.4 0.4 assign (resid 6 and (name HD2# or name HD1# )) (resid 6 and name HG ) 1.9 0.4 0.4 assign (resid 6 and name HG ) (resid 6 and name HN ) 3.6 0.7 0.7 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 HA3 ACE 1 0.738 -37.863 -0.186 2 H2 ACE 1 HA1 ACE 1 -0.376 -38.744 -1.230 3 H3 ACE 1 HA2 ACE 1 -0.721 -38.586 0.492 4 H CYS 2 HN CYS 2 -2.768 -37.822 -0.891 5 HA CYS 2 HA CYS 2 -3.048 -35.036 -0.384 6 HB2 CYS 2 HB2 CYS 2 -1.769 -35.377 -2.719 7 HB3 CYS 2 HB1 CYS 2 -3.430 -35.540 -3.288 8 H ASP 3 HN ASP 3 -5.165 -34.552 -0.100 9 HA ASP 3 HA ASP 3 -7.352 -35.564 -1.482 10 HB2 ASP 3 HB2 ASP 3 -8.108 -37.102 0.565 11 HB3 ASP 3 HB1 ASP 3 -7.203 -37.748 -0.802 12 H PHE 4 HN PHE 4 -9.444 -33.805 0.725 13 HA PHE 4 HA PHE 4 -9.252 -36.136 -0.981 14 HB2 PHE 4 HB2 PHE 4 -11.314 -35.456 0.339 15 HB3 PHE 4 HB1 PHE 4 -11.532 -34.160 -0.838 16 HD1 PHE 4 HD1 PHE 4 -10.799 -37.845 -0.788 17 HD2 PHE 4 HD2 PHE 4 -12.888 -34.602 -2.675 18 HE1 PHE 4 HE1 PHE 4 -11.868 -39.445 -2.353 19 HE2 PHE 4 HE2 PHE 4 -13.958 -36.201 -4.240 20 HZ PHE 4 HZ PHE 4 -13.448 -38.623 -4.079 21 H LEU 5 HN LEU 5 -9.974 -32.678 -1.515 22 HA LEU 5 HA LEU 5 -10.048 -32.693 -4.289 23 HB2 LEU 5 HB2 LEU 5 -9.164 -30.577 -2.328 24 HB3 LEU 5 HB1 LEU 5 -9.238 -30.278 -4.064 25 HG LEU 5 HG LEU 5 -11.613 -30.864 -4.098 26 HD11 LEU 5 HD11 LEU 5 -12.704 -31.154 -1.771 27 HD12 LEU 5 HD12 LEU 5 -11.076 -31.524 -1.202 28 HD13 LEU 5 HD13 LEU 5 -11.830 -32.534 -2.435 29 HD21 LEU 5 HD21 LEU 5 -11.010 -28.952 -1.818 30 HD22 LEU 5 HD22 LEU 5 -12.471 -28.975 -2.805 31 HD23 LEU 5 HD23 LEU 5 -10.926 -28.527 -3.528 32 H LEU 6 HN LEU 6 -7.267 -32.536 -2.118 33 HA LEU 6 HA LEU 6 -5.507 -33.529 -4.160 34 HB2 LEU 6 HB2 LEU 6 -3.984 -31.383 -3.721 35 HB3 LEU 6 HB1 LEU 6 -5.168 -31.428 -5.028 36 HG LEU 6 HG LEU 6 -6.819 -30.309 -3.615 37 HD11 LEU 6 HD11 LEU 6 -4.687 -30.707 -1.530 38 HD12 LEU 6 HD12 LEU 6 -6.415 -31.043 -1.425 39 HD13 LEU 6 HD13 LEU 6 -5.835 -29.378 -1.376 40 HD21 LEU 6 HD21 LEU 6 -4.143 -28.888 -3.442 41 HD22 LEU 6 HD22 LEU 6 -5.735 -28.130 -3.439 42 HD23 LEU 6 HD23 LEU 6 -5.149 -28.944 -4.889 Start of MODEL 2 1 H1 ACE 1 HA3 ACE 1 -0.500 -38.979 -2.400 2 H2 ACE 1 HA1 ACE 1 -0.729 -39.225 -0.669 3 H3 ACE 1 HA2 ACE 1 0.712 -38.397 -1.259 4 H CYS 2 HN CYS 2 -2.828 -38.111 -1.687 5 HA CYS 2 HA CYS 2 -2.916 -35.480 -0.558 6 HB2 CYS 2 HB2 CYS 2 -1.937 -35.359 -3.042 7 HB3 CYS 2 HB1 CYS 2 -3.654 -35.413 -3.442 8 H ASP 3 HN ASP 3 -5.022 -34.816 -0.150 9 HA ASP 3 HA ASP 3 -7.340 -35.876 -1.348 10 HB2 ASP 3 HB2 ASP 3 -6.168 -37.456 0.870 11 HB3 ASP 3 HB1 ASP 3 -7.903 -37.160 0.958 12 H PHE 4 HN PHE 4 -9.254 -33.901 0.851 13 HA PHE 4 HA PHE 4 -9.200 -36.426 -0.559 14 HB2 PHE 4 HB2 PHE 4 -11.126 -35.514 0.872 15 HB3 PHE 4 HB1 PHE 4 -11.496 -34.473 -0.503 16 HD1 PHE 4 HD1 PHE 4 -10.639 -38.072 0.160 17 HD2 PHE 4 HD2 PHE 4 -13.023 -35.273 -2.062 18 HE1 PHE 4 HE1 PHE 4 -11.808 -39.953 -0.956 19 HE2 PHE 4 HE2 PHE 4 -14.192 -37.155 -3.178 20 HZ PHE 4 HZ PHE 4 -13.584 -39.495 -2.624 21 H LEU 5 HN LEU 5 -9.747 -33.015 -1.411 22 HA LEU 5 HA LEU 5 -9.803 -33.665 -4.252 23 HB2 LEU 5 HB2 LEU 5 -10.007 -31.027 -2.780 24 HB3 LEU 5 HB1 LEU 5 -10.159 -31.216 -4.527 25 HG LEU 5 HG LEU 5 -11.859 -32.954 -2.793 26 HD11 LEU 5 HD11 LEU 5 -12.274 -29.987 -3.236 27 HD12 LEU 5 HD12 LEU 5 -12.228 -30.850 -1.698 28 HD13 LEU 5 HD13 LEU 5 -13.585 -31.084 -2.801 29 HD21 LEU 5 HD21 LEU 5 -13.344 -32.831 -4.661 30 HD22 LEU 5 HD22 LEU 5 -11.728 -32.971 -5.354 31 HD23 LEU 5 HD23 LEU 5 -12.533 -31.403 -5.303 32 H LEU 6 HN LEU 6 -7.415 -33.345 -2.039 33 HA LEU 6 HA LEU 6 -5.367 -33.066 -3.993 34 HB2 LEU 6 HB2 LEU 6 -4.433 -30.938 -3.383 35 HB3 LEU 6 HB1 LEU 6 -6.134 -30.675 -3.770 36 HG LEU 6 HG LEU 6 -4.987 -31.009 -0.983 37 HD11 LEU 6 HD11 LEU 6 -4.466 -28.832 -2.045 38 HD12 LEU 6 HD12 LEU 6 -5.608 -28.645 -0.714 39 HD13 LEU 6 HD13 LEU 6 -6.181 -28.595 -2.381 40 HD21 LEU 6 HD21 LEU 6 -7.171 -31.873 -0.857 41 HD22 LEU 6 HD22 LEU 6 -7.783 -30.758 -2.079 42 HD23 LEU 6 HD23 LEU 6 -7.407 -30.171 -0.459 Start of MODEL 3 1 H1 ACE 1 HA3 ACE 1 -0.626 -38.896 -2.011 2 H2 ACE 1 HA1 ACE 1 -0.937 -39.071 -0.283 3 H3 ACE 1 HA2 ACE 1 0.557 -38.316 -0.839 4 H CYS 2 HN CYS 2 -2.953 -37.921 -1.409 5 HA CYS 2 HA CYS 2 -3.015 -35.267 -0.368 6 HB2 CYS 2 HB2 CYS 2 -1.846 -35.202 -2.757 7 HB3 CYS 2 HB1 CYS 2 -3.520 -35.245 -3.308 8 H ASP 3 HN ASP 3 -5.090 -34.617 0.013 9 HA ASP 3 HA ASP 3 -7.367 -35.584 -1.387 10 HB2 ASP 3 HB2 ASP 3 -8.030 -36.724 1.041 11 HB3 ASP 3 HB1 ASP 3 -7.564 -37.604 -0.414 12 H PHE 4 HN PHE 4 -9.366 -33.493 0.632 13 HA PHE 4 HA PHE 4 -9.310 -36.082 -0.651 14 HB2 PHE 4 HB2 PHE 4 -11.291 -35.073 0.605 15 HB3 PHE 4 HB1 PHE 4 -11.529 -34.042 -0.806 16 HD1 PHE 4 HD1 PHE 4 -10.878 -37.660 -0.026 17 HD2 PHE 4 HD2 PHE 4 -12.977 -34.808 -2.456 18 HE1 PHE 4 HE1 PHE 4 -12.052 -39.511 -1.184 19 HE2 PHE 4 HE2 PHE 4 -14.152 -36.659 -3.615 20 HZ PHE 4 HZ PHE 4 -13.689 -39.011 -2.979 21 H LEU 5 HN LEU 5 -9.743 -32.713 -1.723 22 HA LEU 5 HA LEU 5 -9.589 -33.529 -4.520 23 HB2 LEU 5 HB2 LEU 5 -9.739 -30.720 -3.415 24 HB3 LEU 5 HB1 LEU 5 -10.151 -31.264 -5.043 25 HG LEU 5 HG LEU 5 -11.779 -32.874 -3.603 26 HD11 LEU 5 HD11 LEU 5 -11.843 -30.266 -2.079 27 HD12 LEU 5 HD12 LEU 5 -10.911 -31.651 -1.511 28 HD13 LEU 5 HD13 LEU 5 -12.661 -31.777 -1.688 29 HD21 LEU 5 HD21 LEU 5 -13.552 -31.107 -4.027 30 HD22 LEU 5 HD22 LEU 5 -12.563 -31.513 -5.430 31 HD23 LEU 5 HD23 LEU 5 -12.252 -30.027 -4.531 32 H LEU 6 HN LEU 6 -7.367 -33.134 -2.182 33 HA LEU 6 HA LEU 6 -5.193 -32.887 -4.003 34 HB2 LEU 6 HB2 LEU 6 -4.299 -30.752 -3.364 35 HB3 LEU 6 HB1 LEU 6 -5.972 -30.492 -3.862 36 HG LEU 6 HG LEU 6 -5.002 -30.790 -1.003 37 HD11 LEU 6 HD11 LEU 6 -5.597 -28.429 -0.795 38 HD12 LEU 6 HD12 LEU 6 -6.136 -28.392 -2.473 39 HD13 LEU 6 HD13 LEU 6 -4.429 -28.625 -2.101 40 HD21 LEU 6 HD21 LEU 6 -7.724 -30.559 -2.274 41 HD22 LEU 6 HD22 LEU 6 -7.450 -29.948 -0.642 42 HD23 LEU 6 HD23 LEU 6 -7.188 -31.654 -1.000 Start of MODEL 4 1 H1 ACE 1 HA3 ACE 1 -1.057 -37.756 -3.960 2 H2 ACE 1 HA1 ACE 1 -1.374 -39.169 -2.955 3 H3 ACE 1 HA2 ACE 1 0.193 -38.365 -2.876 4 H CYS 2 HN CYS 2 -3.250 -37.421 -2.627 5 HA CYS 2 HA CYS 2 -2.862 -36.403 0.052 6 HB2 CYS 2 HB2 CYS 2 -3.295 -34.101 -0.389 7 HB3 CYS 2 HB1 CYS 2 -2.012 -34.577 -1.501 8 H ASP 3 HN ASP 3 -5.106 -34.649 0.011 9 HA ASP 3 HA ASP 3 -7.414 -35.774 -1.146 10 HB2 ASP 3 HB2 ASP 3 -6.499 -36.984 1.401 11 HB3 ASP 3 HB1 ASP 3 -8.212 -36.581 1.300 12 H PHE 4 HN PHE 4 -9.309 -33.307 0.493 13 HA PHE 4 HA PHE 4 -9.341 -36.036 -0.474 14 HB2 PHE 4 HB2 PHE 4 -11.292 -34.762 0.627 15 HB3 PHE 4 HB1 PHE 4 -11.494 -33.982 -0.941 16 HD1 PHE 4 HD1 PHE 4 -10.891 -37.438 0.409 17 HD2 PHE 4 HD2 PHE 4 -12.996 -34.974 -2.410 18 HE1 PHE 4 HE1 PHE 4 -12.103 -39.433 -0.429 19 HE2 PHE 4 HE2 PHE 4 -14.207 -36.969 -3.249 20 HZ PHE 4 HZ PHE 4 -13.761 -39.198 -2.259 21 H LEU 5 HN LEU 5 -9.641 -32.792 -1.916 22 HA LEU 5 HA LEU 5 -9.137 -33.997 -4.565 23 HB2 LEU 5 HB2 LEU 5 -10.124 -31.192 -4.096 24 HB3 LEU 5 HB1 LEU 5 -10.282 -32.189 -5.543 25 HG LEU 5 HG LEU 5 -11.559 -33.778 -3.771 26 HD11 LEU 5 HD11 LEU 5 -12.332 -30.989 -2.898 27 HD12 LEU 5 HD12 LEU 5 -11.148 -31.953 -2.013 28 HD13 LEU 5 HD13 LEU 5 -12.809 -32.526 -2.177 29 HD21 LEU 5 HD21 LEU 5 -12.536 -33.103 -5.869 30 HD22 LEU 5 HD22 LEU 5 -12.653 -31.427 -5.338 31 HD23 LEU 5 HD23 LEU 5 -13.679 -32.658 -4.602 32 H LEU 6 HN LEU 6 -7.224 -33.131 -2.320 33 HA LEU 6 HA LEU 6 -5.247 -31.970 -4.074 34 HB2 LEU 6 HB2 LEU 6 -4.819 -30.005 -2.586 35 HB3 LEU 6 HB1 LEU 6 -6.361 -29.919 -3.439 36 HG LEU 6 HG LEU 6 -6.129 -31.069 -0.653 37 HD11 LEU 6 HD11 LEU 6 -5.361 -28.822 -0.397 38 HD12 LEU 6 HD12 LEU 6 -7.070 -28.792 0.037 39 HD13 LEU 6 HD13 LEU 6 -6.551 -28.210 -1.545 40 HD21 LEU 6 HD21 LEU 6 -8.215 -31.685 -1.428 41 HD22 LEU 6 HD22 LEU 6 -8.305 -30.338 -2.563 42 HD23 LEU 6 HD23 LEU 6 -8.608 -30.067 -0.847 Start of MODEL 5 1 H1 ACE 1 HA3 ACE 1 -0.360 -38.712 -1.529 2 H2 ACE 1 HA1 ACE 1 -1.190 -39.532 -2.851 3 H3 ACE 1 HA2 ACE 1 -1.821 -39.646 -1.208 4 H CYS 2 HN CYS 2 -2.061 -37.268 -0.222 5 HA CYS 2 HA CYS 2 -3.034 -35.169 -0.338 6 HB2 CYS 2 HB2 CYS 2 -1.802 -35.225 -2.707 7 HB3 CYS 2 HB1 CYS 2 -3.467 -35.320 -3.282 8 H ASP 3 HN ASP 3 -5.120 -34.635 0.034 9 HA ASP 3 HA ASP 3 -7.348 -35.586 -1.418 10 HB2 ASP 3 HB2 ASP 3 -6.396 -37.272 0.832 11 HB3 ASP 3 HB1 ASP 3 -8.130 -36.964 0.756 12 H PHE 4 HN PHE 4 -9.407 -33.660 0.687 13 HA PHE 4 HA PHE 4 -9.270 -36.111 -0.847 14 HB2 PHE 4 HB2 PHE 4 -11.303 -35.253 0.450 15 HB3 PHE 4 HB1 PHE 4 -11.524 -34.108 -0.872 16 HD1 PHE 4 HD1 PHE 4 -10.811 -37.766 -0.391 17 HD2 PHE 4 HD2 PHE 4 -12.912 -34.756 -2.623 18 HE1 PHE 4 HE1 PHE 4 -11.911 -39.533 -1.740 19 HE2 PHE 4 HE2 PHE 4 -14.010 -36.523 -3.972 20 HZ PHE 4 HZ PHE 4 -13.510 -38.912 -3.531 21 H LEU 5 HN LEU 5 -9.922 -32.686 -1.619 22 HA LEU 5 HA LEU 5 -9.935 -33.008 -4.420 23 HB2 LEU 5 HB2 LEU 5 -9.186 -30.549 -2.819 24 HB3 LEU 5 HB1 LEU 5 -9.674 -30.580 -4.515 25 HG LEU 5 HG LEU 5 -11.756 -31.916 -3.414 26 HD11 LEU 5 HD11 LEU 5 -10.641 -31.459 -1.133 27 HD12 LEU 5 HD12 LEU 5 -12.352 -31.056 -1.286 28 HD13 LEU 5 HD13 LEU 5 -11.135 -29.782 -1.369 29 HD21 LEU 5 HD21 LEU 5 -12.925 -29.664 -3.413 30 HD22 LEU 5 HD22 LEU 5 -12.031 -30.026 -4.890 31 HD23 LEU 5 HD23 LEU 5 -11.348 -28.924 -3.694 32 H LEU 6 HN LEU 6 -7.340 -32.567 -2.110 33 HA LEU 6 HA LEU 6 -5.380 -33.371 -4.061 34 HB2 LEU 6 HB2 LEU 6 -4.043 -31.153 -3.385 35 HB3 LEU 6 HB1 LEU 6 -5.096 -31.219 -4.799 36 HG LEU 6 HG LEU 6 -6.953 -30.294 -3.495 37 HD11 LEU 6 HD11 LEU 6 -6.224 -29.374 -1.154 38 HD12 LEU 6 HD12 LEU 6 -4.971 -30.611 -1.253 39 HD13 LEU 6 HD13 LEU 6 -6.671 -31.073 -1.303 40 HD21 LEU 6 HD21 LEU 6 -5.320 -28.750 -4.584 41 HD22 LEU 6 HD22 LEU 6 -4.411 -28.688 -3.074 42 HD23 LEU 6 HD23 LEU 6 -6.052 -28.046 -3.143 Start of MODEL 6 1 H1 ACE 1 HA3 ACE 1 -0.622 -38.825 -2.208 2 H2 ACE 1 HA1 ACE 1 -0.915 -39.085 -0.489 3 H3 ACE 1 HA2 ACE 1 0.562 -38.280 -1.021 4 H CYS 2 HN CYS 2 -2.958 -37.918 -1.545 5 HA CYS 2 HA CYS 2 -3.012 -35.288 -0.408 6 HB2 CYS 2 HB2 CYS 2 -2.016 -35.228 -2.911 7 HB3 CYS 2 HB1 CYS 2 -3.740 -35.166 -3.281 8 H ASP 3 HN ASP 3 -5.131 -34.515 -0.136 9 HA ASP 3 HA ASP 3 -7.425 -35.614 -1.352 10 HB2 ASP 3 HB2 ASP 3 -8.053 -36.701 1.066 11 HB3 ASP 3 HB1 ASP 3 -7.453 -37.624 -0.310 12 H PHE 4 HN PHE 4 -9.379 -33.456 0.630 13 HA PHE 4 HA PHE 4 -9.346 -36.077 -0.581 14 HB2 PHE 4 HB2 PHE 4 -11.312 -35.008 0.652 15 HB3 PHE 4 HB1 PHE 4 -11.553 -34.030 -0.795 16 HD1 PHE 4 HD1 PHE 4 -10.913 -37.619 0.117 17 HD2 PHE 4 HD2 PHE 4 -13.018 -34.851 -2.404 18 HE1 PHE 4 HE1 PHE 4 -12.105 -39.508 -0.963 19 HE2 PHE 4 HE2 PHE 4 -14.210 -36.739 -3.484 20 HZ PHE 4 HZ PHE 4 -13.752 -39.067 -2.764 21 H LEU 5 HN LEU 5 -9.646 -32.729 -1.733 22 HA LEU 5 HA LEU 5 -9.477 -33.660 -4.511 23 HB2 LEU 5 HB2 LEU 5 -9.793 -30.812 -3.560 24 HB3 LEU 5 HB1 LEU 5 -10.183 -31.479 -5.146 25 HG LEU 5 HG LEU 5 -11.723 -33.074 -3.604 26 HD11 LEU 5 HD11 LEU 5 -12.644 -31.920 -1.744 27 HD12 LEU 5 HD12 LEU 5 -11.912 -30.391 -2.228 28 HD13 LEU 5 HD13 LEU 5 -10.902 -31.689 -1.592 29 HD21 LEU 5 HD21 LEU 5 -12.581 -31.855 -5.498 30 HD22 LEU 5 HD22 LEU 5 -12.341 -30.310 -4.683 31 HD23 LEU 5 HD23 LEU 5 -13.584 -31.424 -4.113 32 H LEU 6 HN LEU 6 -7.297 -33.253 -2.230 33 HA LEU 6 HA LEU 6 -5.111 -32.870 -3.963 34 HB2 LEU 6 HB2 LEU 6 -4.336 -30.652 -3.226 35 HB3 LEU 6 HB1 LEU 6 -5.888 -30.541 -4.058 36 HG LEU 6 HG LEU 6 -6.664 -30.953 -1.450 37 HD11 LEU 6 HD11 LEU 6 -4.409 -28.943 -1.341 38 HD12 LEU 6 HD12 LEU 6 -4.176 -30.631 -0.882 39 HD13 LEU 6 HD13 LEU 6 -5.326 -29.627 0.001 40 HD21 LEU 6 HD21 LEU 6 -7.664 -29.318 -2.937 41 HD22 LEU 6 HD22 LEU 6 -6.178 -28.369 -2.963 42 HD23 LEU 6 HD23 LEU 6 -7.131 -28.477 -1.482 Start of MODEL 7 1 H1 ACE 1 HA3 ACE 1 -1.105 -37.690 -3.979 2 H2 ACE 1 HA1 ACE 1 -1.399 -39.115 -2.984 3 H3 ACE 1 HA2 ACE 1 0.157 -38.291 -2.904 4 H CYS 2 HN CYS 2 -3.294 -37.386 -2.640 5 HA CYS 2 HA CYS 2 -2.903 -36.379 0.046 6 HB2 CYS 2 HB2 CYS 2 -3.392 -34.085 -0.387 7 HB3 CYS 2 HB1 CYS 2 -2.099 -34.531 -1.498 8 H ASP 3 HN ASP 3 -5.162 -34.656 0.025 9 HA ASP 3 HA ASP 3 -7.468 -35.809 -1.113 10 HB2 ASP 3 HB2 ASP 3 -8.230 -36.582 1.366 11 HB3 ASP 3 HB1 ASP 3 -7.551 -37.686 0.170 12 H PHE 4 HN PHE 4 -9.373 -33.335 0.504 13 HA PHE 4 HA PHE 4 -9.381 -36.080 -0.430 14 HB2 PHE 4 HB2 PHE 4 -11.336 -34.846 0.689 15 HB3 PHE 4 HB1 PHE 4 -11.565 -34.047 -0.868 16 HD1 PHE 4 HD1 PHE 4 -10.901 -37.517 0.419 17 HD2 PHE 4 HD2 PHE 4 -13.085 -35.033 -2.321 18 HE1 PHE 4 HE1 PHE 4 -12.101 -39.513 -0.431 19 HE2 PHE 4 HE2 PHE 4 -14.287 -37.029 -3.172 20 HZ PHE 4 HZ PHE 4 -13.795 -39.269 -2.227 21 H LEU 5 HN LEU 5 -9.390 -32.838 -1.832 22 HA LEU 5 HA LEU 5 -8.962 -34.068 -4.488 23 HB2 LEU 5 HB2 LEU 5 -10.411 -31.484 -3.861 24 HB3 LEU 5 HB1 LEU 5 -10.103 -32.125 -5.475 25 HG LEU 5 HG LEU 5 -11.459 -33.907 -3.493 26 HD11 LEU 5 HD11 LEU 5 -12.758 -31.916 -3.181 27 HD12 LEU 5 HD12 LEU 5 -13.662 -32.925 -4.311 28 HD13 LEU 5 HD13 LEU 5 -12.731 -31.550 -4.907 29 HD21 LEU 5 HD21 LEU 5 -12.476 -34.803 -5.488 30 HD22 LEU 5 HD22 LEU 5 -10.763 -34.576 -5.840 31 HD23 LEU 5 HD23 LEU 5 -11.948 -33.419 -6.445 32 H LEU 6 HN LEU 6 -6.993 -33.266 -2.465 33 HA LEU 6 HA LEU 6 -5.223 -31.817 -4.180 34 HB2 LEU 6 HB2 LEU 6 -4.912 -29.986 -2.317 35 HB3 LEU 6 HB1 LEU 6 -6.166 -29.795 -3.543 36 HG LEU 6 HG LEU 6 -7.848 -30.697 -2.029 37 HD11 LEU 6 HD11 LEU 6 -6.635 -32.342 -0.801 38 HD12 LEU 6 HD12 LEU 6 -7.105 -31.125 0.387 39 HD13 LEU 6 HD13 LEU 6 -5.456 -31.159 -0.237 40 HD21 LEU 6 HD21 LEU 6 -7.209 -28.265 -1.880 41 HD22 LEU 6 HD22 LEU 6 -6.139 -28.679 -0.540 42 HD23 LEU 6 HD23 LEU 6 -7.881 -28.912 -0.381 Start of MODEL 8 1 H1 ACE 1 HA3 ACE 1 -1.518 -39.044 -3.199 2 H2 ACE 1 HA1 ACE 1 0.054 -38.251 -3.105 3 H3 ACE 1 HA2 ACE 1 -1.213 -37.578 -4.132 4 H CYS 2 HN CYS 2 -3.378 -37.306 -2.744 5 HA CYS 2 HA CYS 2 -2.931 -36.432 -0.021 6 HB2 CYS 2 HB2 CYS 2 -3.455 -34.105 -0.362 7 HB3 CYS 2 HB1 CYS 2 -2.104 -34.516 -1.419 8 H ASP 3 HN ASP 3 -5.171 -34.669 0.057 9 HA ASP 3 HA ASP 3 -7.501 -35.805 -1.085 10 HB2 ASP 3 HB2 ASP 3 -6.555 -36.930 1.497 11 HB3 ASP 3 HB1 ASP 3 -8.275 -36.565 1.371 12 H PHE 4 HN PHE 4 -9.375 -33.298 0.514 13 HA PHE 4 HA PHE 4 -9.443 -36.051 -0.361 14 HB2 PHE 4 HB2 PHE 4 -11.386 -34.737 0.664 15 HB3 PHE 4 HB1 PHE 4 -11.537 -33.948 -0.907 16 HD1 PHE 4 HD1 PHE 4 -11.092 -37.414 0.476 17 HD2 PHE 4 HD2 PHE 4 -13.005 -34.901 -2.436 18 HE1 PHE 4 HE1 PHE 4 -12.345 -39.372 -0.390 19 HE2 PHE 4 HE2 PHE 4 -14.257 -36.859 -3.303 20 HZ PHE 4 HZ PHE 4 -13.927 -39.094 -2.280 21 H LEU 5 HN LEU 5 -9.404 -32.856 -1.892 22 HA LEU 5 HA LEU 5 -8.828 -34.192 -4.468 23 HB2 LEU 5 HB2 LEU 5 -11.116 -33.016 -4.224 24 HB3 LEU 5 HB1 LEU 5 -10.190 -31.515 -4.269 25 HG LEU 5 HG LEU 5 -9.070 -32.684 -6.382 26 HD11 LEU 5 HD11 LEU 5 -10.537 -34.749 -5.915 27 HD12 LEU 5 HD12 LEU 5 -10.515 -34.145 -7.572 28 HD13 LEU 5 HD13 LEU 5 -11.882 -33.780 -6.520 29 HD21 LEU 5 HD21 LEU 5 -10.908 -31.597 -7.775 30 HD22 LEU 5 HD22 LEU 5 -10.171 -30.558 -6.555 31 HD23 LEU 5 HD23 LEU 5 -11.752 -31.282 -6.259 32 H LEU 6 HN LEU 6 -6.978 -33.242 -2.405 33 HA LEU 6 HA LEU 6 -5.232 -31.722 -4.118 34 HB2 LEU 6 HB2 LEU 6 -4.974 -29.792 -2.633 35 HB3 LEU 6 HB1 LEU 6 -6.641 -29.912 -3.200 36 HG LEU 6 HG LEU 6 -5.672 -31.028 -0.554 37 HD11 LEU 6 HD11 LEU 6 -5.486 -28.628 -0.434 38 HD12 LEU 6 HD12 LEU 6 -6.980 -29.076 0.390 39 HD13 LEU 6 HD13 LEU 6 -7.038 -28.413 -1.243 40 HD21 LEU 6 HD21 LEU 6 -8.287 -30.883 -2.009 41 HD22 LEU 6 HD22 LEU 6 -8.300 -30.757 -0.250 42 HD23 LEU 6 HD23 LEU 6 -7.625 -32.190 -1.026 Start of MODEL 9 1 H1 ACE 1 HA3 ACE 1 -0.613 -38.686 0.244 2 H2 ACE 1 HA1 ACE 1 0.681 -38.094 -0.797 3 H3 ACE 1 HA2 ACE 1 -0.715 -38.909 -1.503 4 H CYS 2 HN CYS 2 -2.880 -37.800 -0.633 5 HA CYS 2 HA CYS 2 -2.858 -35.001 -0.161 6 HB2 CYS 2 HB2 CYS 2 -2.138 -35.439 -2.709 7 HB3 CYS 2 HB1 CYS 2 -3.890 -35.491 -2.904 8 H ASP 3 HN ASP 3 -5.313 -34.944 -2.096 9 HA ASP 3 HA ASP 3 -7.587 -35.124 -1.820 10 HB2 ASP 3 HB2 ASP 3 -6.572 -37.772 -0.833 11 HB3 ASP 3 HB1 ASP 3 -8.287 -37.383 -0.715 12 H PHE 4 HN PHE 4 -8.940 -34.441 1.331 13 HA PHE 4 HA PHE 4 -9.471 -35.614 -1.248 14 HB2 PHE 4 HB2 PHE 4 -11.094 -35.102 0.779 15 HB3 PHE 4 HB1 PHE 4 -11.260 -33.549 -0.039 16 HD1 PHE 4 HD1 PHE 4 -11.061 -37.174 -1.017 17 HD2 PHE 4 HD2 PHE 4 -13.028 -33.390 -1.536 18 HE1 PHE 4 HE1 PHE 4 -12.604 -38.202 -2.664 19 HE2 PHE 4 HE2 PHE 4 -14.571 -34.419 -3.183 20 HZ PHE 4 HZ PHE 4 -14.360 -36.824 -3.747 21 H LEU 5 HN LEU 5 -10.186 -34.390 -3.116 22 HA LEU 5 HA LEU 5 -9.977 -32.729 -4.695 23 HB2 LEU 5 HB2 LEU 5 -9.189 -30.872 -2.447 24 HB3 LEU 5 HB1 LEU 5 -9.909 -30.450 -4.002 25 HG LEU 5 HG LEU 5 -11.234 -32.011 -1.765 26 HD11 LEU 5 HD11 LEU 5 -12.755 -30.091 -1.684 27 HD12 LEU 5 HD12 LEU 5 -11.884 -29.321 -3.011 28 HD13 LEU 5 HD13 LEU 5 -11.093 -29.546 -1.451 29 HD21 LEU 5 HD21 LEU 5 -13.249 -31.723 -3.376 30 HD22 LEU 5 HD22 LEU 5 -12.070 -32.979 -3.754 31 HD23 LEU 5 HD23 LEU 5 -12.031 -31.443 -4.621 32 H LEU 6 HN LEU 6 -7.454 -32.919 -2.237 33 HA LEU 6 HA LEU 6 -5.383 -33.377 -4.090 34 HB2 LEU 6 HB2 LEU 6 -4.161 -31.250 -3.943 35 HB3 LEU 6 HB1 LEU 6 -5.737 -31.019 -4.700 36 HG LEU 6 HG LEU 6 -6.333 -30.673 -2.038 37 HD11 LEU 6 HD11 LEU 6 -3.694 -29.270 -2.530 38 HD12 LEU 6 HD12 LEU 6 -3.834 -30.761 -1.598 39 HD13 LEU 6 HD13 LEU 6 -4.636 -29.294 -1.040 40 HD21 LEU 6 HD21 LEU 6 -7.136 -29.230 -3.808 41 HD22 LEU 6 HD22 LEU 6 -5.504 -28.652 -4.142 42 HD23 LEU 6 HD23 LEU 6 -6.303 -28.217 -2.630 Start of MODEL 10 1 H1 ACE 1 HA3 ACE 1 -0.708 -37.961 0.968 2 H2 ACE 1 HA1 ACE 1 0.663 -37.529 -0.054 3 H3 ACE 1 HA2 ACE 1 -0.542 -38.679 -0.635 4 H CYS 2 HN CYS 2 -2.888 -37.685 -0.456 5 HA CYS 2 HA CYS 2 -3.242 -34.894 -0.756 6 HB2 CYS 2 HB2 CYS 2 -2.140 -34.920 -2.826 7 HB3 CYS 2 HB1 CYS 2 -2.805 -36.493 -3.265 8 H ASP 3 HN ASP 3 -5.236 -34.605 -0.101 9 HA ASP 3 HA ASP 3 -7.498 -35.766 -1.326 10 HB2 ASP 3 HB2 ASP 3 -6.399 -37.164 1.059 11 HB3 ASP 3 HB1 ASP 3 -8.146 -36.946 0.986 12 H PHE 4 HN PHE 4 -9.508 -33.673 0.654 13 HA PHE 4 HA PHE 4 -9.283 -36.229 -0.735 14 HB2 PHE 4 HB2 PHE 4 -11.252 -35.443 0.773 15 HB3 PHE 4 HB1 PHE 4 -11.763 -34.533 -0.649 16 HD1 PHE 4 HD2 PHE 4 -11.218 -37.892 0.761 17 HD2 PHE 4 HD1 PHE 4 -12.485 -35.666 -2.687 18 HE1 PHE 4 HE2 PHE 4 -12.183 -39.956 -0.217 19 HE2 PHE 4 HE1 PHE 4 -13.449 -37.731 -3.665 20 HZ PHE 4 HZ PHE 4 -13.299 -39.877 -2.431 21 H LEU 5 HN LEU 5 -9.006 -32.933 -1.461 22 HA LEU 5 HA LEU 5 -9.308 -33.512 -4.342 23 HB2 LEU 5 HB2 LEU 5 -10.175 -30.957 -2.968 24 HB3 LEU 5 HB1 LEU 5 -10.309 -31.319 -4.690 25 HG LEU 5 HG LEU 5 -11.607 -33.022 -2.551 26 HD11 LEU 5 HD11 LEU 5 -12.624 -30.855 -2.344 27 HD12 LEU 5 HD12 LEU 5 -13.726 -31.839 -3.308 28 HD13 LEU 5 HD13 LEU 5 -12.687 -30.650 -4.094 29 HD21 LEU 5 HD21 LEU 5 -11.717 -32.832 -5.558 30 HD22 LEU 5 HD22 LEU 5 -13.067 -33.518 -4.654 31 HD23 LEU 5 HD23 LEU 5 -11.471 -34.259 -4.550 32 H LEU 6 HN LEU 6 -6.927 -33.530 -2.718 33 HA LEU 6 HA LEU 6 -5.254 -31.914 -4.355 34 HB2 LEU 6 HB2 LEU 6 -4.329 -30.623 -2.279 35 HB3 LEU 6 HB1 LEU 6 -5.763 -30.013 -3.106 36 HG LEU 6 HG LEU 6 -7.200 -31.180 -1.467 37 HD11 LEU 6 HD11 LEU 6 -5.913 -31.979 0.646 38 HD12 LEU 6 HD12 LEU 6 -4.514 -32.065 -0.424 39 HD13 LEU 6 HD13 LEU 6 -5.942 -33.043 -0.760 40 HD21 LEU 6 HD21 LEU 6 -6.670 -29.741 0.469 41 HD22 LEU 6 HD22 LEU 6 -6.495 -28.846 -1.041 42 HD23 LEU 6 HD23 LEU 6 -5.064 -29.436 -0.194