*HEADER UNKNOWN FUNCTION 03-AUG-13 SMS21040 *TITLE STRUCTURE OF AIP-III_L7A *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-III_L7A; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS 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 1 and name HB ) 2.8 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HD1# or name HG2# )) 2.2 0.4 0.4 assign (resid 1 and name HA ) (resid 1 and (name HG11 or name HG12 )) 2.9 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HG12 or name HG11 )) 3.4 0.7 0.7 assign (resid 1 and name HA ) (resid 1 and (name HG2# or name HD1# )) 2.9 0.6 0.6 assign (resid 1 and name HB ) (resid 1 and (name HD1# or name HG2# )) 2.6 0.5 0.5 assign (resid 1 and name HB ) (resid 1 and (name HG11 or name HG12 )) 2.5 0.5 0.5 assign (resid 1 and name HB ) (resid 1 and (name HG2# or name HD1# )) 2.5 0.5 0.5 assign (resid 1 and (name HD1# or name HG2# )) (resid 1 and (name HG11 or name HG12 )) 2.5 0.5 0.5 assign (resid 1 and (name HG11 or name HG12 )) (resid 1 and (name HG2# or name HD1# )) 2.7 0.5 0.5 assign (resid 1 and (name HG12 or name HG11 )) (resid 1 and (name HG2# or name HD1# )) 1.9 0.4 0.4 assign (resid 1 and name HA ) (resid 2 and name HN ) 2.8 0.6 0.6 assign (resid 1 and name HB ) (resid 2 and name HN ) 3.2 0.6 0.6 assign (resid 1 and (name HD1# or name HG2# )) (resid 2 and name HD22 ) 3.3 0.7 0.7 assign (resid 1 and (name HG11 or name HG12 )) (resid 2 and name HN ) 3.0 0.6 0.6 assign (resid 1 and (name HG2# or name HD1# )) (resid 2 and name HN ) 4.0 0.8 0.8 assign (resid 1 and (name HG11 or name HG12 )) (resid 6 and (name HD2# or name HD1# )) 4.0 0.8 0.8 assign (resid 1 and (name HG2# or name HD1# )) (resid 6 and (name HD1# or name HD2# )) 3.4 0.7 0.7 assign (resid 1 and (name HG2# or name HD1# )) (resid 6 and (name HD2# or name HD1# )) 4.5 0.9 0.9 assign (resid 1 and (name HG2# or name HD1# )) (resid 7 and name HB# ) 2.4 0.5 0.5 assign (resid 2 and name HA ) (resid 2 and (name HB1 or name HB2 )) 2.7 0.5 0.5 assign (resid 2 and name HA ) (resid 2 and (name HB2 or name HB1 )) 2.8 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and name HN ) 3.1 0.6 0.6 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HD21 ) 2.8 0.6 0.6 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HD22 ) 3.8 0.8 0.8 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HN ) 2.6 0.5 0.5 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HD21 ) 2.9 0.6 0.6 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HD22 ) 3.8 0.8 0.8 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HN ) 2.7 0.5 0.5 assign (resid 2 and name HA ) (resid 3 and name HN ) 2.6 0.5 0.5 assign (resid 2 and (name HB1 or name HB2 )) (resid 3 and name HN ) 3.3 0.7 0.7 assign (resid 2 and (name HB2 or name HB1 )) (resid 3 and name HN ) 3.8 0.8 0.8 assign (resid 2 and name HN ) (resid 3 and name HN ) 3.4 0.7 0.7 assign (resid 2 and name HN ) (resid 4 and name HN ) 4.1 0.8 1.3 assign (resid 3 and name HA ) (resid 3 and (name HB1 or name HB2 )) 2.8 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and (name HB2 or name HB1 )) 2.8 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and name HN ) 3.1 0.6 0.6 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 ) 2.9 0.6 0.6 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.5 0.5 0.7 assign (resid 3 and (name HB1 or name HB2 )) (resid 4 and name HN ) 3.8 0.8 0.8 assign (resid 3 and name HN ) (resid 4 and (name HB1 or name HB2 )) 3.6 0.7 0.7 assign (resid 4 and name HA ) (resid 4 and (name HB1 or name HB2 )) 2.2 0.4 0.4 assign (resid 4 and name HA ) (resid 4 and (name HB2 or name HB1 )) 2.8 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and name HN ) 2.5 0.5 0.5 assign (resid 4 and (name HB1 or name HB2 )) (resid 4 and name HN ) 2.7 0.5 0.5 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HN ) 3.1 0.6 0.6 assign (resid 4 and name HA ) (resid 5 and name HD# ) 3.6 0.7 0.7 assign (resid 4 and name HA ) (resid 5 and name HN ) 2.5 0.5 0.5 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HD# ) 3.1 0.6 0.6 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HE# ) 2.9 0.6 0.6 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HN ) 2.2 0.4 0.4 assign (resid 4 and (name HB2 or name HB1 )) (resid 5 and name HD# ) 3.4 0.7 0.7 assign (resid 4 and (name HB2 or name HB1 )) (resid 5 and name HE# ) 2.9 0.6 0.6 assign (resid 4 and (name HB2 or name HB1 )) (resid 5 and name HN ) 2.1 0.4 0.4 assign (resid 5 and name HA ) (resid 5 and name HB# ) 2.7 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and name HD# ) 2.6 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and name HE# ) 3.3 0.7 1.4 assign (resid 5 and name HA ) (resid 5 and name HN ) 2.7 0.5 0.5 assign (resid 5 and name HB# ) (resid 5 and name HD# ) 2.6 0.5 0.5 assign (resid 5 and name HB# ) (resid 5 and name HE# ) 3.4 0.7 0.7 assign (resid 5 and name HB# ) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 5 and name HD# ) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 5 and name HA ) (resid 6 and name HN ) 2.4 0.5 0.7 assign (resid 5 and name HB# ) (resid 6 and name HG ) 4.1 0.8 0.8 assign (resid 5 and name HB# ) (resid 6 and name HN ) 2.6 0.5 0.5 assign (resid 5 and name HD# ) (resid 6 and name HG ) 3.8 0.8 0.8 assign (resid 5 and name HD# ) (resid 6 and name HN ) 3.4 0.7 0.7 assign (resid 5 and name HE# ) (resid 6 and name HG ) 4.9 1.0 1.0 assign (resid 5 and name HE# ) (resid 6 and name HN ) 3.8 0.8 0.8 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.0 0.6 0.6 assign (resid 5 and name HB# ) (resid 7 and name HN ) 3.8 0.8 0.8 assign (resid 5 and name HN ) (resid 7 and name HB# ) 4.8 1.0 1.0 assign (resid 6 and name HA ) (resid 6 and (name HB1 or name HB2 )) 3.1 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and (name HB2 or name HB1 )) 2.8 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and (name HD1# or name HD2# )) 2.8 0.6 0.6 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 ) 3.2 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and name HN ) 2.9 0.6 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD1# or name HD2# )) 2.7 0.5 0.5 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD2# or name HD1# )) 3.2 0.9 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HG ) 2.8 0.6 0.6 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# )) 2.8 0.6 0.6 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and (name HD2# or name HD1# )) 2.8 0.6 0.6 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and name HN ) 4.0 0.8 0.8 assign (resid 6 and (name HD1# or name HD2# )) (resid 6 and name HG ) 2.5 0.5 0.5 assign (resid 6 and (name HD2# or name HD1# )) (resid 6 and name HG ) 2.5 0.5 0.5 assign (resid 6 and name HG ) (resid 6 and name HN ) 3.2 0.6 0.6 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.2 0.6 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 7 and name HN ) 3.6 0.7 0.7 assign (resid 6 and name HG ) (resid 7 and name HB# ) 3.6 0.7 0.7 assign (resid 6 and name HN ) (resid 7 and name HN ) 2.8 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and name HB# ) 2.6 0.5 0.5 assign (resid 7 and name HA ) (resid 7 and name HN ) 2.9 0.6 0.6 assign (resid 7 and name HB# ) (resid 7 and name HN ) 3.0 0.6 0.6 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ILE 1 HT1 ILE 1 -19.524 -13.146 0.079 2 H2 ILE 1 HT2 ILE 1 -19.102 -14.780 0.276 3 H3 ILE 1 HT3 ILE 1 -20.115 -14.309 -1.003 4 HA ILE 1 HA ILE 1 -17.848 -14.763 -1.761 5 HB ILE 1 HB ILE 1 -18.402 -11.800 -1.926 6 HG12 ILE 1 HG12 ILE 1 -19.875 -14.061 -3.319 7 HG13 ILE 1 HG11 ILE 1 -20.564 -12.950 -2.134 8 HG21 ILE 1 HG21 ILE 1 -17.617 -13.750 -4.097 9 HG22 ILE 1 HG22 ILE 1 -16.417 -12.966 -3.070 10 HG23 ILE 1 HG23 ILE 1 -17.465 -11.994 -4.103 11 HD11 ILE 1 HD11 ILE 1 -21.179 -12.132 -4.316 12 HD12 ILE 1 HD12 ILE 1 -19.518 -12.269 -4.894 13 HD13 ILE 1 HD13 ILE 1 -19.934 -11.053 -3.685 14 H ASN 2 HN ASN 2 -18.193 -12.703 0.984 15 HA ASN 2 HA ASN 2 -15.259 -12.350 1.126 16 HB2 ASN 2 HB2 ASN 2 -17.445 -10.735 2.461 17 HB3 ASN 2 HB1 ASN 2 -15.713 -10.450 2.621 18 HD21 ASN 2 HD21 ASN 2 -18.164 -8.999 1.183 19 HD22 ASN 2 HD22 ASN 2 -17.482 -8.566 -0.310 20 H CYS 3 HN CYS 3 -16.837 -14.722 1.928 21 HA CYS 3 HA CYS 3 -16.948 -16.220 3.665 22 HB2 CYS 3 HB2 CYS 3 -14.637 -14.482 4.522 23 HB3 CYS 3 HB1 CYS 3 -15.164 -15.872 5.472 24 H ASP 4 HN ASP 4 -19.099 -14.652 6.172 25 HA ASP 4 HA ASP 4 -20.079 -16.564 5.357 26 HB2 ASP 4 HB2 ASP 4 -18.672 -16.498 2.773 27 HB3 ASP 4 HB1 ASP 4 -20.401 -16.509 3.118 28 H PHE 5 HN PHE 5 -18.747 -18.195 3.206 29 HA PHE 5 HA PHE 5 -16.577 -19.400 4.805 30 HB2 PHE 5 HB2 PHE 5 -18.321 -21.281 3.339 31 HB3 PHE 5 HB1 PHE 5 -17.579 -21.434 4.932 32 HD1 PHE 5 HD2 PHE 5 -20.475 -20.152 3.052 33 HD2 PHE 5 HD1 PHE 5 -18.670 -20.547 6.929 34 HE1 PHE 5 HE2 PHE 5 -22.624 -19.519 4.118 35 HE2 PHE 5 HE1 PHE 5 -20.818 -19.915 7.995 36 HZ PHE 5 HZ PHE 5 -22.795 -19.401 6.589 37 H LEU 6 HN LEU 6 -18.281 -19.914 1.704 38 HA LEU 6 HA LEU 6 -16.350 -21.051 0.192 39 HB2 LEU 6 HB2 LEU 6 -17.261 -19.409 -1.686 40 HB3 LEU 6 HB1 LEU 6 -18.274 -20.693 -1.022 41 HG LEU 6 HG LEU 6 -18.258 -18.053 0.380 42 HD11 LEU 6 HD11 LEU 6 -18.538 -17.298 -1.882 43 HD12 LEU 6 HD12 LEU 6 -20.149 -17.352 -1.169 44 HD13 LEU 6 HD13 LEU 6 -19.624 -18.635 -2.258 45 HD21 LEU 6 HD21 LEU 6 -19.533 -20.324 0.911 46 HD22 LEU 6 HD22 LEU 6 -20.667 -19.705 -0.289 47 HD23 LEU 6 HD23 LEU 6 -20.323 -18.769 1.165 48 H ALA 7 HN ALA 7 -16.464 -17.682 1.201 49 HA ALA 7 HA ALA 7 -13.638 -17.388 0.622 50 HB1 ALA 7 HB1 ALA 7 -15.738 -15.826 -0.882 51 HB2 ALA 7 HB2 ALA 7 -14.422 -16.791 -1.548 52 HB3 ALA 7 HB3 ALA 7 -14.071 -15.274 -0.721 Start of MODEL 2 1 H1 ILE 1 HT1 ILE 1 -19.052 -14.449 0.467 2 H2 ILE 1 HT2 ILE 1 -20.021 -14.561 -0.925 3 H3 ILE 1 HT3 ILE 1 -19.712 -13.046 -0.220 4 HA ILE 1 HA ILE 1 -17.855 -14.788 -1.721 5 HB ILE 1 HB ILE 1 -18.331 -11.819 -1.988 6 HG12 ILE 1 HG12 ILE 1 -19.867 -14.086 -3.297 7 HG13 ILE 1 HG11 ILE 1 -20.525 -12.888 -2.181 8 HG21 ILE 1 HG21 ILE 1 -17.583 -13.867 -4.083 9 HG22 ILE 1 HG22 ILE 1 -16.371 -13.074 -3.076 10 HG23 ILE 1 HG23 ILE 1 -17.387 -12.116 -4.153 11 HD11 ILE 1 HD11 ILE 1 -19.438 -12.409 -4.967 12 HD12 ILE 1 HD12 ILE 1 -19.787 -11.106 -3.830 13 HD13 ILE 1 HD13 ILE 1 -21.089 -12.151 -4.399 14 H ASN 2 HN ASN 2 -18.195 -12.673 0.973 15 HA ASN 2 HA ASN 2 -15.262 -12.330 1.130 16 HB2 ASN 2 HB2 ASN 2 -17.488 -10.716 2.396 17 HB3 ASN 2 HB1 ASN 2 -15.769 -10.459 2.690 18 HD21 ASN 2 HD21 ASN 2 -14.780 -10.848 0.032 19 HD22 ASN 2 HD22 ASN 2 -15.379 -9.597 -0.947 20 H CYS 3 HN CYS 3 -16.843 -14.706 1.924 21 HA CYS 3 HA CYS 3 -16.949 -16.212 3.656 22 HB2 CYS 3 HB2 CYS 3 -14.643 -14.470 4.514 23 HB3 CYS 3 HB1 CYS 3 -15.173 -15.852 5.473 24 H ASP 4 HN ASP 4 -19.117 -14.658 6.158 25 HA ASP 4 HA ASP 4 -20.075 -16.582 5.349 26 HB2 ASP 4 HB2 ASP 4 -18.671 -16.516 2.766 27 HB3 ASP 4 HB1 ASP 4 -20.399 -16.528 3.111 28 H PHE 5 HN PHE 5 -18.738 -18.214 3.210 29 HA PHE 5 HA PHE 5 -16.540 -19.380 4.798 30 HB2 PHE 5 HB2 PHE 5 -18.291 -21.289 3.373 31 HB3 PHE 5 HB1 PHE 5 -17.512 -21.430 4.949 32 HD1 PHE 5 HD1 PHE 5 -20.433 -20.080 3.130 33 HD2 PHE 5 HD2 PHE 5 -18.592 -20.646 6.969 34 HE1 PHE 5 HE1 PHE 5 -22.562 -19.463 4.241 35 HE2 PHE 5 HE2 PHE 5 -20.722 -20.028 8.081 36 HZ PHE 5 HZ PHE 5 -22.707 -19.437 6.717 37 H LEU 6 HN LEU 6 -18.275 -19.930 1.722 38 HA LEU 6 HA LEU 6 -16.352 -21.064 0.195 39 HB2 LEU 6 HB2 LEU 6 -17.299 -19.449 -1.685 40 HB3 LEU 6 HB1 LEU 6 -18.299 -20.727 -0.993 41 HG LEU 6 HG LEU 6 -18.274 -18.075 0.384 42 HD11 LEU 6 HD11 LEU 6 -20.175 -17.384 -1.155 43 HD12 LEU 6 HD12 LEU 6 -19.665 -18.678 -2.238 44 HD13 LEU 6 HD13 LEU 6 -18.570 -17.340 -1.884 45 HD21 LEU 6 HD21 LEU 6 -20.681 -19.747 -0.257 46 HD22 LEU 6 HD22 LEU 6 -20.342 -18.783 1.180 47 HD23 LEU 6 HD23 LEU 6 -19.540 -20.337 0.952 48 H ALA 7 HN ALA 7 -16.439 -17.726 1.264 49 HA ALA 7 HA ALA 7 -13.638 -17.402 0.635 50 HB1 ALA 7 HB1 ALA 7 -14.446 -16.834 -1.540 51 HB2 ALA 7 HB2 ALA 7 -14.078 -15.310 -0.731 52 HB3 ALA 7 HB3 ALA 7 -15.751 -15.853 -0.870 Start of MODEL 3 1 H1 ILE 1 HT1 ILE 1 -19.040 -14.368 0.497 2 H2 ILE 1 HT2 ILE 1 -19.990 -14.622 -0.889 3 H3 ILE 1 HT3 ILE 1 -19.761 -13.049 -0.289 4 HA ILE 1 HA ILE 1 -17.859 -14.784 -1.725 5 HB ILE 1 HB ILE 1 -18.337 -11.815 -1.992 6 HG12 ILE 1 HG12 ILE 1 -19.869 -14.086 -3.301 7 HG13 ILE 1 HG11 ILE 1 -20.530 -12.887 -2.187 8 HG21 ILE 1 HG21 ILE 1 -16.374 -13.062 -3.079 9 HG22 ILE 1 HG22 ILE 1 -17.396 -12.112 -4.160 10 HG23 ILE 1 HG23 ILE 1 -17.582 -13.864 -4.083 11 HD11 ILE 1 HD11 ILE 1 -19.442 -12.409 -4.972 12 HD12 ILE 1 HD12 ILE 1 -19.793 -11.106 -3.837 13 HD13 ILE 1 HD13 ILE 1 -21.093 -12.153 -4.405 14 H ASN 2 HN ASN 2 -18.195 -12.686 0.978 15 HA ASN 2 HA ASN 2 -15.262 -12.338 1.129 16 HB2 ASN 2 HB2 ASN 2 -17.484 -10.720 2.397 17 HB3 ASN 2 HB1 ASN 2 -15.764 -10.465 2.687 18 HD21 ASN 2 HD21 ASN 2 -14.756 -10.827 0.049 19 HD22 ASN 2 HD22 ASN 2 -15.367 -9.589 -0.938 20 H CYS 3 HN CYS 3 -16.841 -14.712 1.924 21 HA CYS 3 HA CYS 3 -16.951 -16.217 3.656 22 HB2 CYS 3 HB2 CYS 3 -14.641 -14.479 4.516 23 HB3 CYS 3 HB1 CYS 3 -15.170 -15.864 5.470 24 H ASP 4 HN ASP 4 -19.110 -14.655 6.163 25 HA ASP 4 HA ASP 4 -20.078 -16.576 5.356 26 HB2 ASP 4 HB2 ASP 4 -18.674 -16.510 2.771 27 HB3 ASP 4 HB1 ASP 4 -20.402 -16.530 3.118 28 H PHE 5 HN PHE 5 -18.738 -18.206 3.208 29 HA PHE 5 HA PHE 5 -16.556 -19.390 4.805 30 HB2 PHE 5 HB2 PHE 5 -18.297 -21.290 3.361 31 HB3 PHE 5 HB1 PHE 5 -17.546 -21.429 4.950 32 HD1 PHE 5 HD2 PHE 5 -20.458 -20.174 3.078 33 HD2 PHE 5 HD1 PHE 5 -18.631 -20.538 6.948 34 HE1 PHE 5 HE2 PHE 5 -22.605 -19.547 4.151 35 HE2 PHE 5 HE1 PHE 5 -20.777 -19.911 8.022 36 HZ PHE 5 HZ PHE 5 -22.764 -19.415 6.622 37 H LEU 6 HN LEU 6 -18.274 -19.930 1.716 38 HA LEU 6 HA LEU 6 -16.344 -21.065 0.201 39 HB2 LEU 6 HB2 LEU 6 -17.278 -19.439 -1.681 40 HB3 LEU 6 HB1 LEU 6 -18.277 -20.726 -1.005 41 HG LEU 6 HG LEU 6 -18.273 -18.080 0.385 42 HD11 LEU 6 HD11 LEU 6 -18.567 -17.337 -1.880 43 HD12 LEU 6 HD12 LEU 6 -20.175 -17.397 -1.158 44 HD13 LEU 6 HD13 LEU 6 -19.647 -18.682 -2.245 45 HD21 LEU 6 HD21 LEU 6 -20.673 -19.753 -0.267 46 HD22 LEU 6 HD22 LEU 6 -20.331 -18.807 1.181 47 HD23 LEU 6 HD23 LEU 6 -19.529 -20.358 0.932 48 H ALA 7 HN ALA 7 -16.453 -17.708 1.231 49 HA ALA 7 HA ALA 7 -13.639 -17.396 0.624 50 HB1 ALA 7 HB1 ALA 7 -15.750 -15.837 -0.873 51 HB2 ALA 7 HB2 ALA 7 -14.447 -16.817 -1.548 52 HB3 ALA 7 HB3 ALA 7 -14.078 -15.296 -0.732 Start of MODEL 4 1 H1 ILE 1 HT1 ILE 1 -19.000 -14.230 0.507 2 H2 ILE 1 HT2 ILE 1 -19.915 -14.716 -0.840 3 H3 ILE 1 HT3 ILE 1 -19.835 -13.074 -0.411 4 HA ILE 1 HA ILE 1 -17.874 -14.742 -1.795 5 HB ILE 1 HB ILE 1 -18.341 -11.766 -1.976 6 HG12 ILE 1 HG12 ILE 1 -19.911 -13.990 -3.323 7 HG13 ILE 1 HG11 ILE 1 -20.545 -12.832 -2.152 8 HG21 ILE 1 HG21 ILE 1 -16.410 -13.003 -3.135 9 HG22 ILE 1 HG22 ILE 1 -17.441 -12.010 -4.165 10 HG23 ILE 1 HG23 ILE 1 -17.647 -13.761 -4.139 11 HD11 ILE 1 HD11 ILE 1 -21.152 -12.022 -4.335 12 HD12 ILE 1 HD12 ILE 1 -19.510 -12.247 -4.937 13 HD13 ILE 1 HD13 ILE 1 -19.849 -10.990 -3.747 14 H ASN 2 HN ASN 2 -18.155 -12.746 0.982 15 HA ASN 2 HA ASN 2 -15.212 -12.454 1.108 16 HB2 ASN 2 HB2 ASN 2 -17.340 -10.751 2.425 17 HB3 ASN 2 HB1 ASN 2 -15.598 -10.526 2.584 18 HD21 ASN 2 HD21 ASN 2 -17.991 -8.995 1.136 19 HD22 ASN 2 HD22 ASN 2 -17.296 -8.602 -0.362 20 H CYS 3 HN CYS 3 -16.851 -14.768 1.919 21 HA CYS 3 HA CYS 3 -17.013 -16.251 3.665 22 HB2 CYS 3 HB2 CYS 3 -14.687 -14.550 4.563 23 HB3 CYS 3 HB1 CYS 3 -15.248 -15.946 5.485 24 H ASP 4 HN ASP 4 -19.142 -14.650 6.173 25 HA ASP 4 HA ASP 4 -20.074 -16.630 5.470 26 HB2 ASP 4 HB2 ASP 4 -18.734 -16.460 2.826 27 HB3 ASP 4 HB1 ASP 4 -20.431 -16.738 3.216 28 H PHE 5 HN PHE 5 -18.721 -18.210 3.249 29 HA PHE 5 HA PHE 5 -16.467 -19.326 4.788 30 HB2 PHE 5 HB2 PHE 5 -18.192 -21.291 3.412 31 HB3 PHE 5 HB1 PHE 5 -17.381 -21.397 4.975 32 HD1 PHE 5 HD2 PHE 5 -20.399 -20.253 3.201 33 HD2 PHE 5 HD1 PHE 5 -18.425 -20.527 7.006 34 HE1 PHE 5 HE2 PHE 5 -22.527 -19.693 4.345 35 HE2 PHE 5 HE1 PHE 5 -20.552 -19.967 8.151 36 HZ PHE 5 HZ PHE 5 -22.603 -19.550 6.820 37 H LEU 6 HN LEU 6 -18.270 -19.920 1.759 38 HA LEU 6 HA LEU 6 -16.386 -21.012 0.169 39 HB2 LEU 6 HB2 LEU 6 -17.378 -19.374 -1.668 40 HB3 LEU 6 HB1 LEU 6 -18.361 -20.660 -0.968 41 HG LEU 6 HG LEU 6 -18.304 -18.027 0.443 42 HD11 LEU 6 HD11 LEU 6 -18.653 -17.256 -1.803 43 HD12 LEU 6 HD12 LEU 6 -20.243 -17.318 -1.044 44 HD13 LEU 6 HD13 LEU 6 -19.747 -18.593 -2.158 45 HD21 LEU 6 HD21 LEU 6 -20.353 -18.745 1.277 46 HD22 LEU 6 HD22 LEU 6 -19.558 -20.297 1.008 47 HD23 LEU 6 HD23 LEU 6 -20.726 -19.689 -0.166 48 H ALA 7 HN ALA 7 -16.432 -17.698 1.303 49 HA ALA 7 HA ALA 7 -13.654 -17.365 0.586 50 HB1 ALA 7 HB1 ALA 7 -15.818 -15.798 -0.819 51 HB2 ALA 7 HB2 ALA 7 -14.512 -16.735 -1.543 52 HB3 ALA 7 HB3 ALA 7 -14.153 -15.226 -0.704 Start of MODEL 5 1 H1 ILE 1 HT1 ILE 1 -19.545 -15.583 -0.992 2 H2 ILE 1 HT2 ILE 1 -19.751 -13.966 -0.511 3 H3 ILE 1 HT3 ILE 1 -18.794 -15.017 0.421 4 HA ILE 1 HA ILE 1 -17.400 -15.263 -1.717 5 HB ILE 1 HB ILE 1 -18.445 -12.477 -2.172 6 HG12 ILE 1 HG12 ILE 1 -19.537 -15.060 -3.334 7 HG13 ILE 1 HG11 ILE 1 -20.419 -13.901 -2.337 8 HG21 ILE 1 HG21 ILE 1 -17.277 -14.494 -4.103 9 HG22 ILE 1 HG22 ILE 1 -16.274 -13.391 -3.160 10 HG23 ILE 1 HG23 ILE 1 -17.436 -12.751 -4.323 11 HD11 ILE 1 HD11 ILE 1 -21.034 -13.434 -4.606 12 HD12 ILE 1 HD12 ILE 1 -19.353 -13.491 -5.139 13 HD13 ILE 1 HD13 ILE 1 -19.911 -12.161 -4.126 14 H ASN 2 HN ASN 2 -18.324 -13.389 0.957 15 HA ASN 2 HA ASN 2 -15.563 -12.365 1.247 16 HB2 ASN 2 HB2 ASN 2 -18.140 -11.125 2.238 17 HB3 ASN 2 HB1 ASN 2 -16.522 -10.517 2.586 18 HD21 ASN 2 HD21 ASN 2 -15.291 -10.841 0.053 19 HD22 ASN 2 HD22 ASN 2 -16.070 -9.834 -1.069 20 H CYS 3 HN CYS 3 -16.427 -14.950 2.072 21 HA CYS 3 HA CYS 3 -16.723 -16.294 3.952 22 HB2 CYS 3 HB2 CYS 3 -14.432 -14.440 4.607 23 HB3 CYS 3 HB1 CYS 3 -14.864 -15.811 5.628 24 H ASP 4 HN ASP 4 -18.830 -14.583 6.413 25 HA ASP 4 HA ASP 4 -20.022 -16.287 5.439 26 HB2 ASP 4 HB2 ASP 4 -18.483 -16.008 2.900 27 HB3 ASP 4 HB1 ASP 4 -20.220 -16.174 3.149 28 H PHE 5 HN PHE 5 -18.734 -17.793 3.096 29 HA PHE 5 HA PHE 5 -16.768 -19.394 4.593 30 HB2 PHE 5 HB2 PHE 5 -18.729 -20.922 2.985 31 HB3 PHE 5 HB1 PHE 5 -17.966 -21.329 4.522 32 HD1 PHE 5 HD1 PHE 5 -20.719 -19.465 2.911 33 HD2 PHE 5 HD2 PHE 5 -18.926 -20.631 6.637 34 HE1 PHE 5 HE1 PHE 5 -22.753 -18.724 4.121 35 HE2 PHE 5 HE2 PHE 5 -20.960 -19.890 7.847 36 HZ PHE 5 HZ PHE 5 -22.873 -18.937 6.589 37 H LEU 6 HN LEU 6 -18.509 -19.377 1.472 38 HA LEU 6 HA LEU 6 -16.751 -20.601 -0.173 39 HB2 LEU 6 HB2 LEU 6 -17.896 -17.953 -1.025 40 HB3 LEU 6 HB1 LEU 6 -17.689 -19.425 -1.973 41 HG LEU 6 HG LEU 6 -19.703 -18.909 0.223 42 HD11 LEU 6 HD11 LEU 6 -21.324 -19.311 -1.488 43 HD12 LEU 6 HD12 LEU 6 -20.104 -19.943 -2.591 44 HD13 LEU 6 HD13 LEU 6 -20.132 -18.223 -2.200 45 HD21 LEU 6 HD21 LEU 6 -18.957 -21.110 0.695 46 HD22 LEU 6 HD22 LEU 6 -18.749 -21.495 -1.014 47 HD23 LEU 6 HD23 LEU 6 -20.369 -21.345 -0.335 48 H ALA 7 HN ALA 7 -16.316 -17.477 1.335 49 HA ALA 7 HA ALA 7 -13.507 -17.475 0.830 50 HB1 ALA 7 HB1 ALA 7 -13.964 -16.761 -1.375 51 HB2 ALA 7 HB2 ALA 7 -13.599 -15.275 -0.496 52 HB3 ALA 7 HB3 ALA 7 -15.274 -15.701 -0.848 Start of MODEL 6 1 H1 ILE 1 HT1 ILE 1 -19.676 -12.801 -0.054 2 H2 ILE 1 HT2 ILE 1 -19.376 -14.424 0.348 3 H3 ILE 1 HT3 ILE 1 -20.311 -14.043 -1.019 4 HA ILE 1 HA ILE 1 -18.068 -14.729 -1.640 5 HB ILE 1 HB ILE 1 -18.377 -11.764 -2.124 6 HG12 ILE 1 HG12 ILE 1 -19.985 -14.042 -3.327 7 HG13 ILE 1 HG11 ILE 1 -20.615 -12.747 -2.309 8 HG21 ILE 1 HG21 ILE 1 -16.458 -13.213 -3.061 9 HG22 ILE 1 HG22 ILE 1 -17.370 -12.241 -4.216 10 HG23 ILE 1 HG23 ILE 1 -17.691 -13.969 -4.070 11 HD11 ILE 1 HD11 ILE 1 -21.085 -12.131 -4.585 12 HD12 ILE 1 HD12 ILE 1 -19.432 -12.491 -5.084 13 HD13 ILE 1 HD13 ILE 1 -19.757 -11.106 -4.041 14 H ASN 2 HN ASN 2 -18.335 -12.465 0.922 15 HA ASN 2 HA ASN 2 -15.417 -12.072 1.035 16 HB2 ASN 2 HB2 ASN 2 -17.640 -10.708 2.572 17 HB3 ASN 2 HB1 ASN 2 -15.925 -10.327 2.698 18 HD21 ASN 2 HD21 ASN 2 -15.177 -10.448 -0.041 19 HD22 ASN 2 HD22 ASN 2 -15.988 -9.219 -0.883 20 H CYS 3 HN CYS 3 -17.172 -14.489 1.852 21 HA CYS 3 HA CYS 3 -17.028 -16.136 3.450 22 HB2 CYS 3 HB2 CYS 3 -14.956 -14.659 5.002 23 HB3 CYS 3 HB1 CYS 3 -15.043 -16.370 4.583 24 H ASP 4 HN ASP 4 -19.076 -14.683 6.143 25 HA ASP 4 HA ASP 4 -19.999 -16.662 5.428 26 HB2 ASP 4 HB2 ASP 4 -18.800 -16.623 2.757 27 HB3 ASP 4 HB1 ASP 4 -20.498 -16.619 3.230 28 H PHE 5 HN PHE 5 -18.834 -18.358 3.312 29 HA PHE 5 HA PHE 5 -16.487 -19.399 4.780 30 HB2 PHE 5 HB2 PHE 5 -18.202 -21.368 3.398 31 HB3 PHE 5 HB1 PHE 5 -17.389 -21.476 4.959 32 HD1 PHE 5 HD1 PHE 5 -20.398 -20.269 3.191 33 HD2 PHE 5 HD2 PHE 5 -18.453 -20.694 6.997 34 HE1 PHE 5 HE1 PHE 5 -22.527 -19.726 4.340 35 HE2 PHE 5 HE2 PHE 5 -20.582 -20.151 8.146 36 HZ PHE 5 HZ PHE 5 -22.620 -19.666 6.818 37 H LEU 6 HN LEU 6 -18.297 -19.894 1.738 38 HA LEU 6 HA LEU 6 -16.448 -21.005 0.120 39 HB2 LEU 6 HB2 LEU 6 -17.378 -19.230 -1.649 40 HB3 LEU 6 HB1 LEU 6 -18.370 -20.559 -1.049 41 HG LEU 6 HG LEU 6 -18.321 -17.995 0.499 42 HD11 LEU 6 HD11 LEU 6 -19.805 -18.489 -2.094 43 HD12 LEU 6 HD12 LEU 6 -18.723 -17.150 -1.713 44 HD13 LEU 6 HD13 LEU 6 -20.296 -17.264 -0.925 45 HD21 LEU 6 HD21 LEU 6 -20.754 -19.622 -0.115 46 HD22 LEU 6 HD22 LEU 6 -20.303 -18.799 1.379 47 HD23 LEU 6 HD23 LEU 6 -19.543 -20.333 0.952 48 H ALA 7 HN ALA 7 -16.295 -17.810 1.479 49 HA ALA 7 HA ALA 7 -13.695 -17.408 0.127 50 HB1 ALA 7 HB1 ALA 7 -15.786 -15.314 0.769 51 HB2 ALA 7 HB2 ALA 7 -15.313 -15.863 -0.839 52 HB3 ALA 7 HB3 ALA 7 -14.167 -14.970 0.162 Start of MODEL 7 1 H1 ILE 1 HT1 ILE 1 -20.263 -14.248 -1.147 2 H2 ILE 1 HT2 ILE 1 -19.643 -12.969 -0.215 3 H3 ILE 1 HT3 ILE 1 -19.343 -14.579 0.238 4 HA ILE 1 HA ILE 1 -18.018 -14.935 -1.734 5 HB ILE 1 HB ILE 1 -18.326 -11.983 -2.284 6 HG12 ILE 1 HG12 ILE 1 -19.904 -14.290 -3.468 7 HG13 ILE 1 HG11 ILE 1 -20.558 -12.986 -2.476 8 HG21 ILE 1 HG21 ILE 1 -17.603 -14.225 -4.173 9 HG22 ILE 1 HG22 ILE 1 -16.388 -13.439 -3.164 10 HG23 ILE 1 HG23 ILE 1 -17.290 -12.498 -4.353 11 HD11 ILE 1 HD11 ILE 1 -19.698 -11.362 -4.219 12 HD12 ILE 1 HD12 ILE 1 -21.001 -12.413 -4.772 13 HD13 ILE 1 HD13 ILE 1 -19.335 -12.755 -5.237 14 H ASN 2 HN ASN 2 -18.307 -12.601 0.766 15 HA ASN 2 HA ASN 2 -15.389 -12.221 0.904 16 HB2 ASN 2 HB2 ASN 2 -17.623 -10.807 2.380 17 HB3 ASN 2 HB1 ASN 2 -15.906 -10.428 2.512 18 HD21 ASN 2 HD21 ASN 2 -15.019 -10.461 -0.104 19 HD22 ASN 2 HD22 ASN 2 -15.867 -9.322 -1.034 20 H CYS 3 HN CYS 3 -17.158 -14.609 1.762 21 HA CYS 3 HA CYS 3 -17.038 -16.214 3.403 22 HB2 CYS 3 HB2 CYS 3 -14.985 -14.695 4.943 23 HB3 CYS 3 HB1 CYS 3 -15.070 -16.418 4.575 24 H ASP 4 HN ASP 4 -19.126 -14.687 6.024 25 HA ASP 4 HA ASP 4 -20.046 -16.678 5.340 26 HB2 ASP 4 HB2 ASP 4 -18.798 -16.712 2.691 27 HB3 ASP 4 HB1 ASP 4 -20.505 -16.685 3.133 28 H PHE 5 HN PHE 5 -18.853 -18.433 3.289 29 HA PHE 5 HA PHE 5 -16.539 -19.448 4.826 30 HB2 PHE 5 HB2 PHE 5 -18.239 -21.442 3.460 31 HB3 PHE 5 HB1 PHE 5 -17.456 -21.516 5.040 32 HD1 PHE 5 HD1 PHE 5 -20.425 -20.342 3.186 33 HD2 PHE 5 HD2 PHE 5 -18.553 -20.673 7.037 34 HE1 PHE 5 HE1 PHE 5 -22.573 -19.759 4.280 35 HE2 PHE 5 HE2 PHE 5 -20.700 -20.091 8.131 36 HZ PHE 5 HZ PHE 5 -22.710 -19.633 6.753 37 H LEU 6 HN LEU 6 -18.294 -20.022 1.765 38 HA LEU 6 HA LEU 6 -16.417 -21.178 0.213 39 HB2 LEU 6 HB2 LEU 6 -17.313 -19.456 -1.623 40 HB3 LEU 6 HB1 LEU 6 -18.320 -20.763 -1.001 41 HG LEU 6 HG LEU 6 -18.290 -18.155 0.472 42 HD11 LEU 6 HD11 LEU 6 -20.232 -17.455 -1.010 43 HD12 LEU 6 HD12 LEU 6 -19.729 -18.718 -2.132 44 HD13 LEU 6 HD13 LEU 6 -18.644 -17.374 -1.772 45 HD21 LEU 6 HD21 LEU 6 -19.529 -20.473 0.971 46 HD22 LEU 6 HD22 LEU 6 -20.715 -19.792 -0.143 47 HD23 LEU 6 HD23 LEU 6 -20.293 -18.925 1.334 48 H ALA 7 HN ALA 7 -16.290 -17.943 1.480 49 HA ALA 7 HA ALA 7 -13.666 -17.579 0.164 50 HB1 ALA 7 HB1 ALA 7 -14.133 -15.143 0.126 51 HB2 ALA 7 HB2 ALA 7 -15.761 -15.467 0.723 52 HB3 ALA 7 HB3 ALA 7 -15.270 -16.059 -0.864 Start of MODEL 8 1 H1 ILE 1 HT1 ILE 1 -19.999 -12.841 -0.561 2 H2 ILE 1 HT2 ILE 1 -19.239 -13.881 0.546 3 H3 ILE 1 HT3 ILE 1 -20.117 -14.521 -0.761 4 HA ILE 1 HA ILE 1 -18.068 -14.730 -1.651 5 HB ILE 1 HB ILE 1 -18.363 -11.766 -2.141 6 HG12 ILE 1 HG12 ILE 1 -19.974 -14.036 -3.350 7 HG13 ILE 1 HG11 ILE 1 -20.604 -12.746 -2.326 8 HG21 ILE 1 HG21 ILE 1 -17.671 -13.989 -4.068 9 HG22 ILE 1 HG22 ILE 1 -16.444 -13.205 -3.073 10 HG23 ILE 1 HG23 ILE 1 -17.368 -12.260 -4.243 11 HD11 ILE 1 HD11 ILE 1 -19.760 -11.094 -4.044 12 HD12 ILE 1 HD12 ILE 1 -21.066 -12.133 -4.612 13 HD13 ILE 1 HD13 ILE 1 -19.403 -12.467 -5.092 14 H ASN 2 HN ASN 2 -18.329 -12.483 0.920 15 HA ASN 2 HA ASN 2 -15.410 -12.098 1.034 16 HB2 ASN 2 HB2 ASN 2 -17.637 -10.711 2.544 17 HB3 ASN 2 HB1 ASN 2 -15.919 -10.348 2.701 18 HD21 ASN 2 HD21 ASN 2 -15.095 -10.443 0.002 19 HD22 ASN 2 HD22 ASN 2 -15.889 -9.219 -0.866 20 H CYS 3 HN CYS 3 -17.169 -14.504 1.848 21 HA CYS 3 HA CYS 3 -17.048 -16.145 3.454 22 HB2 CYS 3 HB2 CYS 3 -14.969 -14.693 5.014 23 HB3 CYS 3 HB1 CYS 3 -15.060 -16.397 4.570 24 H ASP 4 HN ASP 4 -19.073 -14.683 6.159 25 HA ASP 4 HA ASP 4 -19.997 -16.669 5.466 26 HB2 ASP 4 HB2 ASP 4 -18.814 -16.611 2.779 27 HB3 ASP 4 HB1 ASP 4 -20.508 -16.662 3.265 28 H PHE 5 HN PHE 5 -18.826 -18.347 3.317 29 HA PHE 5 HA PHE 5 -16.478 -19.393 4.777 30 HB2 PHE 5 HB2 PHE 5 -18.185 -21.366 3.397 31 HB3 PHE 5 HB1 PHE 5 -17.380 -21.467 4.963 32 HD1 PHE 5 HD2 PHE 5 -20.402 -20.350 3.179 33 HD2 PHE 5 HD1 PHE 5 -18.440 -20.612 6.992 34 HE1 PHE 5 HE2 PHE 5 -22.539 -19.812 4.316 35 HE2 PHE 5 HE1 PHE 5 -20.577 -20.075 8.129 36 HZ PHE 5 HZ PHE 5 -22.627 -19.675 6.791 37 H LEU 6 HN LEU 6 -18.299 -19.883 1.741 38 HA LEU 6 HA LEU 6 -16.464 -20.989 0.109 39 HB2 LEU 6 HB2 LEU 6 -17.389 -19.178 -1.638 40 HB3 LEU 6 HB1 LEU 6 -18.375 -20.524 -1.065 41 HG LEU 6 HG LEU 6 -18.340 -17.986 0.527 42 HD11 LEU 6 HD11 LEU 6 -18.769 -17.089 -1.646 43 HD12 LEU 6 HD12 LEU 6 -20.348 -17.277 -0.886 44 HD13 LEU 6 HD13 LEU 6 -19.800 -18.452 -2.081 45 HD21 LEU 6 HD21 LEU 6 -19.540 -20.342 0.948 46 HD22 LEU 6 HD22 LEU 6 -20.762 -19.620 -0.097 47 HD23 LEU 6 HD23 LEU 6 -20.307 -18.822 1.407 48 H ALA 7 HN ALA 7 -16.297 -17.790 1.470 49 HA ALA 7 HA ALA 7 -13.691 -17.406 0.126 50 HB1 ALA 7 HB1 ALA 7 -14.149 -14.963 0.165 51 HB2 ALA 7 HB2 ALA 7 -15.775 -15.304 0.758 52 HB3 ALA 7 HB3 ALA 7 -15.289 -15.850 -0.846 Start of MODEL 9 1 H1 ILE 1 HT1 ILE 1 -20.477 -13.839 -0.983 2 H2 ILE 1 HT2 ILE 1 -19.644 -12.635 -0.122 3 H3 ILE 1 HT3 ILE 1 -19.627 -14.242 0.428 4 HA ILE 1 HA ILE 1 -18.330 -14.958 -1.417 5 HB ILE 1 HB ILE 1 -18.214 -12.119 -2.411 6 HG12 ILE 1 HG12 ILE 1 -20.282 -14.227 -3.113 7 HG13 ILE 1 HG11 ILE 1 -20.594 -12.654 -2.378 8 HG21 ILE 1 HG21 ILE 1 -17.464 -13.143 -4.429 9 HG22 ILE 1 HG22 ILE 1 -18.030 -14.733 -3.919 10 HG23 ILE 1 HG23 ILE 1 -16.630 -14.003 -3.134 11 HD11 ILE 1 HD11 ILE 1 -19.520 -11.613 -4.439 12 HD12 ILE 1 HD12 ILE 1 -21.072 -12.405 -4.712 13 HD13 ILE 1 HD13 ILE 1 -19.575 -13.216 -5.171 14 H ASN 2 HN ASN 2 -18.336 -12.606 0.956 15 HA ASN 2 HA ASN 2 -15.395 -12.336 0.931 16 HB2 ASN 2 HB2 ASN 2 -17.484 -10.726 2.417 17 HB3 ASN 2 HB1 ASN 2 -15.744 -10.450 2.477 18 HD21 ASN 2 HD21 ASN 2 -15.198 -10.935 -0.336 19 HD22 ASN 2 HD22 ASN 2 -15.901 -9.664 -1.215 20 H CYS 3 HN CYS 3 -17.038 -14.671 1.869 21 HA CYS 3 HA CYS 3 -16.961 -16.201 3.580 22 HB2 CYS 3 HB2 CYS 3 -14.921 -14.673 5.104 23 HB3 CYS 3 HB1 CYS 3 -14.974 -16.387 4.694 24 H ASP 4 HN ASP 4 -19.063 -14.635 6.148 25 HA ASP 4 HA ASP 4 -20.033 -16.578 5.398 26 HB2 ASP 4 HB2 ASP 4 -18.784 -16.531 2.747 27 HB3 ASP 4 HB1 ASP 4 -20.489 -16.493 3.190 28 H PHE 5 HN PHE 5 -18.856 -18.251 3.244 29 HA PHE 5 HA PHE 5 -16.577 -19.398 4.738 30 HB2 PHE 5 HB2 PHE 5 -18.312 -21.283 3.265 31 HB3 PHE 5 HB1 PHE 5 -17.534 -21.456 4.838 32 HD1 PHE 5 HD1 PHE 5 -20.475 -20.124 3.048 33 HD2 PHE 5 HD2 PHE 5 -18.618 -20.702 6.877 34 HE1 PHE 5 HE1 PHE 5 -22.613 -19.557 4.170 35 HE2 PHE 5 HE2 PHE 5 -20.755 -20.136 7.999 36 HZ PHE 5 HZ PHE 5 -22.753 -19.563 6.645 37 H LEU 6 HN LEU 6 -18.334 -19.706 1.640 38 HA LEU 6 HA LEU 6 -16.534 -20.839 0.002 39 HB2 LEU 6 HB2 LEU 6 -17.732 -18.262 -0.947 40 HB3 LEU 6 HB1 LEU 6 -17.580 -19.802 -1.793 41 HG LEU 6 HG LEU 6 -19.498 -19.114 0.445 42 HD11 LEU 6 HD11 LEU 6 -20.026 -18.518 -1.973 43 HD12 LEU 6 HD12 LEU 6 -21.200 -19.570 -1.181 44 HD13 LEU 6 HD13 LEU 6 -20.027 -20.250 -2.310 45 HD21 LEU 6 HD21 LEU 6 -20.234 -21.579 -0.065 46 HD22 LEU 6 HD22 LEU 6 -18.873 -21.300 1.022 47 HD23 LEU 6 HD23 LEU 6 -18.582 -21.761 -0.655 48 H ALA 7 HN ALA 7 -16.215 -17.688 1.474 49 HA ALA 7 HA ALA 7 -13.531 -17.445 0.259 50 HB1 ALA 7 HB1 ALA 7 -15.541 -15.235 0.751 51 HB2 ALA 7 HB2 ALA 7 -14.972 -15.812 -0.816 52 HB3 ALA 7 HB3 ALA 7 -13.864 -14.975 0.272 Start of MODEL 10 1 H1 ILE 1 HT1 ILE 1 -19.627 -12.584 -0.124 2 H2 ILE 1 HT2 ILE 1 -19.671 -14.191 0.424 3 H3 ILE 1 HT3 ILE 1 -20.496 -13.751 -0.994 4 HA ILE 1 HA ILE 1 -18.373 -14.952 -1.390 5 HB ILE 1 HB ILE 1 -18.186 -12.140 -2.443 6 HG12 ILE 1 HG12 ILE 1 -20.316 -14.200 -3.096 7 HG13 ILE 1 HG11 ILE 1 -20.580 -12.602 -2.397 8 HG21 ILE 1 HG21 ILE 1 -18.080 -14.790 -3.895 9 HG22 ILE 1 HG22 ILE 1 -16.658 -14.082 -3.129 10 HG23 ILE 1 HG23 ILE 1 -17.471 -13.227 -4.441 11 HD11 ILE 1 HD11 ILE 1 -19.476 -11.642 -4.483 12 HD12 ILE 1 HD12 ILE 1 -21.053 -12.391 -4.735 13 HD13 ILE 1 HD13 ILE 1 -19.584 -13.260 -5.177 14 H ASN 2 HN ASN 2 -18.334 -12.593 0.959 15 HA ASN 2 HA ASN 2 -15.390 -12.355 0.920 16 HB2 ASN 2 HB2 ASN 2 -17.501 -10.703 2.324 17 HB3 ASN 2 HB1 ASN 2 -15.765 -10.490 2.544 18 HD21 ASN 2 HD21 ASN 2 -16.182 -11.476 -0.623 19 HD22 ASN 2 HD22 ASN 2 -16.253 -9.953 -1.370 20 H CYS 3 HN CYS 3 -17.035 -14.677 1.863 21 HA CYS 3 HA CYS 3 -16.965 -16.205 3.577 22 HB2 CYS 3 HB2 CYS 3 -14.927 -14.680 5.106 23 HB3 CYS 3 HB1 CYS 3 -14.981 -16.394 4.693 24 H ASP 4 HN ASP 4 -19.066 -14.633 6.144 25 HA ASP 4 HA ASP 4 -20.036 -16.578 5.399 26 HB2 ASP 4 HB2 ASP 4 -18.786 -16.531 2.746 27 HB3 ASP 4 HB1 ASP 4 -20.493 -16.504 3.191 28 H PHE 5 HN PHE 5 -18.853 -18.249 3.241 29 HA PHE 5 HA PHE 5 -16.581 -19.401 4.742 30 HB2 PHE 5 HB2 PHE 5 -18.303 -21.288 3.263 31 HB3 PHE 5 HB1 PHE 5 -17.545 -21.452 4.848 32 HD1 PHE 5 HD2 PHE 5 -20.482 -20.202 3.010 33 HD2 PHE 5 HD1 PHE 5 -18.639 -20.617 6.867 34 HE1 PHE 5 HE2 PHE 5 -22.635 -19.631 4.100 35 HE2 PHE 5 HE1 PHE 5 -20.793 -20.047 7.958 36 HZ PHE 5 HZ PHE 5 -22.791 -19.553 6.573 37 H LEU 6 HN LEU 6 -18.327 -19.714 1.639 38 HA LEU 6 HA LEU 6 -16.523 -20.847 0.008 39 HB2 LEU 6 HB2 LEU 6 -17.716 -18.270 -0.949 40 HB3 LEU 6 HB1 LEU 6 -17.562 -19.812 -1.791 41 HG LEU 6 HG LEU 6 -19.486 -19.118 0.440 42 HD11 LEU 6 HD11 LEU 6 -20.006 -18.525 -1.982 43 HD12 LEU 6 HD12 LEU 6 -21.184 -19.573 -1.191 44 HD13 LEU 6 HD13 LEU 6 -20.010 -20.256 -2.315 45 HD21 LEU 6 HD21 LEU 6 -18.569 -21.767 -0.655 46 HD22 LEU 6 HD22 LEU 6 -20.223 -21.583 -0.071 47 HD23 LEU 6 HD23 LEU 6 -18.868 -21.304 1.021 48 H ALA 7 HN ALA 7 -16.211 -17.688 1.469 49 HA ALA 7 HA ALA 7 -13.522 -17.450 0.264 50 HB1 ALA 7 HB1 ALA 7 -13.854 -14.980 0.275 51 HB2 ALA 7 HB2 ALA 7 -15.533 -15.241 0.749 52 HB3 ALA 7 HB3 ALA 7 -14.957 -15.818 -0.816