*HEADER UNKNOWN FUNCTION 01-AUG-13 SMS21036 *TITLE STRUCTURE OF AIP-III_D4A *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-III_D4A; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS AUTOINDUCING PEPTIDE-D4A, 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 ) 2.9 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HD1# or name HG2# )) 2.5 0.5 0.5 assign (resid 1 and name HA ) (resid 1 and (name HG11 or name HG12 )) 3.4 0.7 0.7 assign (resid 1 and name HA ) (resid 1 and (name HG12 or name HG11 )) 3.3 0.7 0.7 assign (resid 1 and name HA ) (resid 1 and (name HG2# or name HD1# )) 3.1 0.6 0.6 assign (resid 1 and name HB ) (resid 1 and (name HD1# or name HG2# )) 3.0 0.6 0.6 assign (resid 1 and name HB ) (resid 1 and (name HG11 or name HG12 )) 2.9 0.6 0.6 assign (resid 1 and (name HD1# or name HG2# )) (resid 1 and (name HG11 or name HG12 )) 2.7 0.5 0.5 assign (resid 1 and (name HG11 or name HG12 )) (resid 1 and (name HG2# or name HD1# )) 3.4 1.1 0.7 assign (resid 1 and name HA ) (resid 2 and name HN ) 3.0 0.6 0.6 assign (resid 1 and name HB ) (resid 2 and name HN ) 3.5 0.7 0.7 assign (resid 1 and (name HG11 or name HG12 )) (resid 2 and name HN ) 3.9 0.8 0.8 assign (resid 1 and (name HG2# or name HD1# )) (resid 2 and name HN ) 4.2 0.8 0.8 assign (resid 1 and (name HG2# or name HD1# )) (resid 3 and name HN ) 4.6 0.9 0.9 assign (resid 1 and (name HD1# or name HG2# )) (resid 6 and name HG ) 2.1 0.4 1.1 assign (resid 1 and (name HG12 or name HG11 )) (resid 6 and (name HD2# or name HD1# )) 3.8 0.8 0.8 assign (resid 2 and name HA ) (resid 2 and (name HB1 or name HB2 )) 2.4 0.5 0.5 assign (resid 2 and name HA ) (resid 2 and (name HB2 or name HB1 )) 3.0 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and name HN ) 3.3 0.7 0.7 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HD21 ) 3.6 0.7 0.7 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HD22 ) 4.1 0.8 0.8 assign (resid 2 and (name HB1 or name HB2 )) (resid 2 and name HN ) 3.7 0.7 0.7 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HD21 ) 3.4 0.7 0.7 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HD22 ) 4.0 0.8 0.8 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HN ) 3.4 0.7 0.7 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 ) 3.9 0.8 0.8 assign (resid 2 and (name HB2 or name HB1 )) (resid 3 and name HN ) 4.1 0.8 0.8 assign (resid 2 and name HD21 ) (resid 3 and name HN ) 3.9 0.8 0.8 assign (resid 2 and name HN ) (resid 3 and name HN ) 3.5 0.7 0.7 assign (resid 3 and name HA ) (resid 3 and (name HB1 or name HB2 )) 3.1 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and (name HB2 or name HB1 )) 3.8 1.0 0.8 assign (resid 3 and name HA ) (resid 3 and name HN ) 2.5 0.5 0.5 assign (resid 3 and (name HB1 or name HB2 )) (resid 3 and name HN ) 3.5 0.7 0.7 assign (resid 3 and (name HB2 or name HB1 )) (resid 3 and name HN ) 3.1 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.6 0.5 0.5 assign (resid 4 and name HA ) (resid 4 and name HN ) 3.3 0.7 0.7 assign (resid 4 and name HB# ) (resid 4 and name HN ) 2.9 0.6 0.6 assign (resid 4 and name HA ) (resid 5 and name HN ) 2.8 0.6 0.6 assign (resid 4 and name HB# ) (resid 5 and (name HB1 or name HB2 )) 4.4 0.9 0.9 assign (resid 4 and name HB# ) (resid 5 and name HD# ) 3.1 0.6 0.6 assign (resid 4 and name HB# ) (resid 5 and name HE# ) 4.5 0.9 0.9 assign (resid 4 and name HB# ) (resid 5 and name HN ) 3.6 1.1 0.7 assign (resid 4 and name HB# ) (resid 6 and (name HB2 or name HB1 )) 4.3 0.9 1.2 assign (resid 4 and name HB# ) (resid 6 and (name HD1# or name HD2# )) 3.3 0.7 1.6 assign (resid 5 and name HA ) (resid 5 and (name HB1 or name HB2 )) 2.5 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and (name HB2 or name HB1 )) 2.5 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and name HD# ) 2.8 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and name HN ) 2.9 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HD# ) 2.5 0.5 0.5 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HE# ) 4.6 0.9 0.9 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and name HD# ) 2.4 0.5 0.5 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and name HE# ) 4.8 1.0 1.0 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 5 and name HD# ) (resid 5 and name HN ) 3.6 0.7 0.7 assign (resid 5 and name HE# ) (resid 5 and name HN ) 3.7 0.7 0.7 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.4 0.7 0.7 assign (resid 5 and (name HB1 or name HB2 )) (resid 6 and name HN ) 2.7 0.5 0.5 assign (resid 5 and (name HB2 or name HB1 )) (resid 6 and name HG ) 3.9 0.8 0.8 assign (resid 5 and (name HB2 or name HB1 )) (resid 6 and name HN ) 2.5 0.5 0.5 assign (resid 5 and name HN ) (resid 6 and name HN ) 4.9 1.0 1.0 assign (resid 5 and name HE# ) (resid 7 and (name HD2# or name HD1# )) 4.6 0.9 1.0 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 )) 2.7 0.5 0.5 assign (resid 6 and name HA ) (resid 6 and (name HD1# or name HD2# )) 2.3 0.5 0.5 assign (resid 6 and name HA ) (resid 6 and (name HD2# or name HD1# )) 2.7 0.5 0.5 assign (resid 6 and name HA ) (resid 6 and name HG ) 2.0 0.4 0.4 assign (resid 6 and name HA ) (resid 6 and name HN ) 3.1 0.6 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD1# or name HD2# )) 1.9 0.4 0.4 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD2# or name HD1# )) 2.0 0.4 0.4 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HG ) 2.6 0.5 0.5 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HN ) 3.2 0.6 0.6 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and (name HD1# or name HD2# )) 1.9 0.4 0.4 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 ) 4.3 0.9 0.9 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 ) 2.6 0.5 0.5 assign (resid 6 and name HG ) (resid 6 and name HN ) 3.3 0.7 0.7 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.8 0.8 0.8 assign (resid 6 and name HN ) (resid 7 and name HN ) 3.0 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and (name HB1 or name HB2 )) 2.6 0.5 0.5 assign (resid 7 and name HA ) (resid 7 and (name HB2 or name HB1 )) 2.5 0.5 0.5 assign (resid 7 and name HA ) (resid 7 and (name HD1# or name HD2# )) 2.8 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and (name HD2# or name HD1# )) 2.7 0.5 0.5 assign (resid 7 and name HA ) (resid 7 and name HG ) 3.1 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and name HN ) 2.0 0.4 0.4 assign (resid 7 and (name HB1 or name HB2 )) (resid 7 and (name HD1# or name HD2# )) 2.2 0.4 0.4 assign (resid 7 and (name HB1 or name HB2 )) (resid 7 and (name HD2# or name HD1# )) 1.9 0.4 0.4 assign (resid 7 and (name HB1 or name HB2 )) (resid 7 and name HN ) 2.5 0.5 0.5 assign (resid 7 and (name HB2 or name HB1 )) (resid 7 and (name HD1# or name HD2# )) 1.9 0.4 0.4 assign (resid 7 and (name HB2 or name HB1 )) (resid 7 and (name HD2# or name HD1# )) 1.9 0.4 0.4 assign (resid 7 and (name HB2 or name HB1 )) (resid 7 and name HN ) 2.7 0.5 0.5 assign (resid 7 and (name HD1# or name HD2# )) (resid 7 and name HG ) 2.2 0.4 0.4 assign (resid 7 and (name HD2# or name HD1# )) (resid 7 and name HG ) 1.9 0.4 0.4 assign (resid 7 and (name HD2# or name HD1# )) (resid 7 and name HN ) 4.3 0.9 0.9 assign (resid 7 and name HG ) (resid 7 and name HN ) 3.1 0.6 0.6 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ILE 1 HT1 ILE 1 13.510 -16.964 -11.577 2 H2 ILE 1 HT2 ILE 1 14.976 -16.120 -11.418 3 H3 ILE 1 HT3 ILE 1 14.384 -16.518 -12.960 4 HA ILE 1 HA ILE 1 12.399 -15.103 -12.470 5 HB ILE 1 HB ILE 1 12.612 -13.502 -10.649 6 HG12 ILE 1 HG12 ILE 1 15.245 -14.905 -10.083 7 HG13 ILE 1 HG11 ILE 1 15.062 -13.260 -10.693 8 HG21 ILE 1 HG21 ILE 1 12.393 -15.015 -8.756 9 HG22 ILE 1 HG22 ILE 1 13.254 -16.284 -9.628 10 HG23 ILE 1 HG23 ILE 1 11.657 -15.768 -10.170 11 HD11 ILE 1 HD11 ILE 1 15.436 -13.154 -8.295 12 HD12 ILE 1 HD12 ILE 1 14.132 -14.307 -8.004 13 HD13 ILE 1 HD13 ILE 1 13.765 -12.695 -8.624 14 H ASN 2 HN ASN 2 12.438 -13.158 -13.587 15 HA ASN 2 HA ASN 2 15.044 -11.937 -14.168 16 HB2 ASN 2 HB2 ASN 2 14.674 -11.980 -16.558 17 HB3 ASN 2 HB1 ASN 2 14.584 -13.630 -15.944 18 HD21 ASN 2 HD21 ASN 2 11.800 -12.315 -14.810 19 HD22 ASN 2 HD22 ASN 2 10.758 -12.658 -16.104 20 H CYS 3 HN CYS 3 13.269 -10.802 -12.492 21 HA CYS 3 HA CYS 3 12.082 -8.875 -12.099 22 HB2 CYS 3 HB2 CYS 3 13.875 -8.315 -14.312 23 HB3 CYS 3 HB1 CYS 3 12.407 -7.344 -14.411 24 H ALA 4 HN ALA 4 8.992 -8.521 -14.035 25 HA ALA 4 HA ALA 4 10.955 -6.711 -13.027 26 HB1 ALA 4 HB1 ALA 4 7.946 -6.813 -12.868 27 HB2 ALA 4 HB2 ALA 4 8.954 -5.733 -13.830 28 HB3 ALA 4 HB3 ALA 4 8.881 -5.544 -12.078 29 H PHE 5 HN PHE 5 8.400 -8.588 -11.378 30 HA PHE 5 HA PHE 5 8.742 -8.062 -8.784 31 HB2 PHE 5 HB2 PHE 5 8.595 -10.646 -8.408 32 HB3 PHE 5 HB1 PHE 5 7.257 -9.809 -9.197 33 HD1 PHE 5 HD1 PHE 5 10.438 -11.637 -9.936 34 HD2 PHE 5 HD2 PHE 5 6.557 -10.454 -11.347 35 HE1 PHE 5 HE1 PHE 5 10.737 -13.053 -11.950 36 HE2 PHE 5 HE2 PHE 5 6.857 -11.870 -13.360 37 HZ PHE 5 HZ PHE 5 8.947 -13.170 -13.662 38 H LEU 6 HN LEU 6 10.120 -8.597 -7.079 39 HA LEU 6 HA LEU 6 12.143 -8.952 -6.051 40 HB2 LEU 6 HB2 LEU 6 12.261 -10.942 -8.306 41 HB3 LEU 6 HB1 LEU 6 13.629 -10.726 -7.213 42 HG LEU 6 HG LEU 6 11.984 -11.050 -5.293 43 HD11 LEU 6 HD11 LEU 6 9.909 -12.321 -5.943 44 HD12 LEU 6 HD12 LEU 6 10.254 -11.918 -7.625 45 HD13 LEU 6 HD13 LEU 6 9.906 -10.636 -6.465 46 HD21 LEU 6 HD21 LEU 6 12.147 -13.434 -7.148 47 HD22 LEU 6 HD22 LEU 6 12.186 -13.425 -5.384 48 HD23 LEU 6 HD23 LEU 6 13.562 -12.809 -6.300 49 H LEU 7 HN LEU 7 12.933 -9.188 -9.527 50 HA LEU 7 HA LEU 7 14.098 -6.624 -9.726 51 HB2 LEU 7 HB2 LEU 7 16.501 -7.367 -9.874 52 HB3 LEU 7 HB1 LEU 7 15.822 -7.403 -8.246 53 HG LEU 7 HG LEU 7 15.292 -9.909 -9.565 54 HD11 LEU 7 HD11 LEU 7 17.321 -9.280 -10.888 55 HD12 LEU 7 HD12 LEU 7 17.575 -10.703 -9.877 56 HD13 LEU 7 HD13 LEU 7 18.220 -9.140 -9.376 57 HD21 LEU 7 HD21 LEU 7 15.442 -9.301 -7.081 58 HD22 LEU 7 HD22 LEU 7 17.194 -9.345 -7.280 59 HD23 LEU 7 HD23 LEU 7 16.238 -10.800 -7.559 Start of MODEL 2 1 H1 ILE 1 HT1 ILE 1 13.632 -16.196 -10.799 2 H2 ILE 1 HT2 ILE 1 14.844 -15.881 -11.946 3 H3 ILE 1 HT3 ILE 1 13.586 -16.963 -12.311 4 HA ILE 1 HA ILE 1 12.354 -15.333 -13.117 5 HB ILE 1 HB ILE 1 11.551 -13.573 -11.641 6 HG12 ILE 1 HG12 ILE 1 13.908 -14.392 -9.916 7 HG13 ILE 1 HG11 ILE 1 13.647 -12.824 -10.678 8 HG21 ILE 1 HG21 ILE 1 12.036 -16.026 -9.936 9 HG22 ILE 1 HG22 ILE 1 10.878 -16.005 -11.266 10 HG23 ILE 1 HG23 ILE 1 10.654 -14.931 -9.885 11 HD11 ILE 1 HD11 ILE 1 12.990 -12.566 -8.390 12 HD12 ILE 1 HD12 ILE 1 12.063 -14.066 -8.420 13 HD13 ILE 1 HD13 ILE 1 11.495 -12.662 -9.323 14 H ASN 2 HN ASN 2 12.517 -13.331 -14.238 15 HA ASN 2 HA ASN 2 15.195 -12.078 -14.128 16 HB2 ASN 2 HB2 ASN 2 15.135 -11.837 -16.552 17 HB3 ASN 2 HB1 ASN 2 14.953 -13.535 -16.118 18 HD21 ASN 2 HD21 ASN 2 12.070 -12.127 -15.254 19 HD22 ASN 2 HD22 ASN 2 11.194 -12.385 -16.684 20 H CYS 3 HN CYS 3 13.479 -10.877 -12.580 21 HA CYS 3 HA CYS 3 12.411 -8.891 -12.144 22 HB2 CYS 3 HB2 CYS 3 13.680 -8.171 -14.795 23 HB3 CYS 3 HB1 CYS 3 12.870 -7.015 -13.737 24 H ALA 4 HN ALA 4 9.276 -8.488 -13.936 25 HA ALA 4 HA ALA 4 11.202 -7.139 -12.244 26 HB1 ALA 4 HB1 ALA 4 9.395 -5.782 -12.967 27 HB2 ALA 4 HB2 ALA 4 9.070 -6.119 -11.266 28 HB3 ALA 4 HB3 ALA 4 8.201 -7.001 -12.522 29 H PHE 5 HN PHE 5 8.226 -7.863 -10.728 30 HA PHE 5 HA PHE 5 7.704 -9.001 -8.803 31 HB2 PHE 5 HB2 PHE 5 9.852 -11.009 -9.146 32 HB3 PHE 5 HB1 PHE 5 8.127 -11.236 -8.856 33 HD1 PHE 5 HD1 PHE 5 6.535 -10.521 -10.832 34 HD2 PHE 5 HD2 PHE 5 10.709 -11.433 -11.280 35 HE1 PHE 5 HE1 PHE 5 6.181 -10.950 -13.249 36 HE2 PHE 5 HE2 PHE 5 10.355 -11.862 -13.697 37 HZ PHE 5 HZ PHE 5 8.092 -11.621 -14.681 38 H LEU 6 HN LEU 6 11.242 -9.306 -9.214 39 HA LEU 6 HA LEU 6 11.610 -7.797 -6.721 40 HB2 LEU 6 HB2 LEU 6 12.743 -10.547 -7.271 41 HB3 LEU 6 HB1 LEU 6 13.336 -9.481 -5.997 42 HG LEU 6 HG LEU 6 10.443 -10.342 -6.257 43 HD11 LEU 6 HD11 LEU 6 12.686 -11.435 -4.534 44 HD12 LEU 6 HD12 LEU 6 11.789 -12.308 -5.775 45 HD13 LEU 6 HD13 LEU 6 10.980 -11.808 -4.290 46 HD21 LEU 6 HD21 LEU 6 10.392 -8.429 -4.948 47 HD22 LEU 6 HD22 LEU 6 12.038 -8.663 -4.360 48 HD23 LEU 6 HD23 LEU 6 10.723 -9.636 -3.704 49 H LEU 7 HN LEU 7 13.204 -9.418 -9.460 50 HA LEU 7 HA LEU 7 15.385 -7.457 -9.357 51 HB2 LEU 7 HB2 LEU 7 15.037 -9.875 -11.145 52 HB3 LEU 7 HB1 LEU 7 16.493 -8.892 -10.987 53 HG LEU 7 HG LEU 7 15.214 -10.312 -8.641 54 HD11 LEU 7 HD11 LEU 7 17.572 -11.240 -10.306 55 HD12 LEU 7 HD12 LEU 7 15.947 -11.915 -10.432 56 HD13 LEU 7 HD13 LEU 7 16.855 -12.076 -8.929 57 HD21 LEU 7 HD21 LEU 7 17.683 -10.039 -7.866 58 HD22 LEU 7 HD22 LEU 7 16.649 -8.612 -7.853 59 HD23 LEU 7 HD23 LEU 7 17.803 -8.854 -9.165 Start of MODEL 3 1 H1 ILE 1 HT1 ILE 1 14.313 -15.389 -10.589 2 H2 ILE 1 HT2 ILE 1 14.763 -14.226 -11.744 3 H3 ILE 1 HT3 ILE 1 14.846 -15.881 -12.122 4 HA ILE 1 HA ILE 1 12.667 -16.052 -12.568 5 HB ILE 1 HB ILE 1 10.951 -14.760 -11.302 6 HG12 ILE 1 HG12 ILE 1 13.389 -13.663 -9.861 7 HG13 ILE 1 HG11 ILE 1 12.299 -12.738 -10.892 8 HG21 ILE 1 HG21 ILE 1 13.021 -16.080 -9.519 9 HG22 ILE 1 HG22 ILE 1 11.831 -16.953 -10.482 10 HG23 ILE 1 HG23 ILE 1 11.302 -15.897 -9.172 11 HD11 ILE 1 HD11 ILE 1 10.416 -13.346 -9.356 12 HD12 ILE 1 HD12 ILE 1 11.664 -12.377 -8.573 13 HD13 ILE 1 HD13 ILE 1 11.588 -14.116 -8.287 14 H ASN 2 HN ASN 2 14.743 -13.621 -13.036 15 HA ASN 2 HA ASN 2 14.899 -11.882 -14.527 16 HB2 ASN 2 HB2 ASN 2 12.406 -13.089 -15.745 17 HB3 ASN 2 HB1 ASN 2 13.567 -12.028 -16.540 18 HD21 ASN 2 HD21 ASN 2 15.927 -13.352 -15.290 19 HD22 ASN 2 HD22 ASN 2 16.080 -14.853 -16.067 20 H CYS 3 HN CYS 3 14.481 -9.844 -13.998 21 HA CYS 3 HA CYS 3 12.614 -8.824 -12.344 22 HB2 CYS 3 HB2 CYS 3 13.712 -7.551 -14.857 23 HB3 CYS 3 HB1 CYS 3 12.784 -6.668 -13.643 24 H ALA 4 HN ALA 4 9.392 -8.329 -13.956 25 HA ALA 4 HA ALA 4 11.363 -7.051 -12.242 26 HB1 ALA 4 HB1 ALA 4 9.589 -5.611 -12.778 27 HB2 ALA 4 HB2 ALA 4 9.190 -6.156 -11.148 28 HB3 ALA 4 HB3 ALA 4 8.374 -6.868 -12.541 29 H PHE 5 HN PHE 5 8.331 -8.079 -10.898 30 HA PHE 5 HA PHE 5 7.840 -9.305 -9.020 31 HB2 PHE 5 HB2 PHE 5 10.182 -11.053 -9.769 32 HB3 PHE 5 HB1 PHE 5 8.707 -11.512 -8.917 33 HD1 PHE 5 HD1 PHE 5 6.550 -11.669 -10.120 34 HD2 PHE 5 HD2 PHE 5 10.223 -10.814 -12.176 35 HE1 PHE 5 HE1 PHE 5 5.463 -12.204 -12.284 36 HE2 PHE 5 HE2 PHE 5 9.136 -11.348 -14.340 37 HZ PHE 5 HZ PHE 5 6.757 -12.044 -14.394 38 H LEU 6 HN LEU 6 11.380 -9.705 -9.188 39 HA LEU 6 HA LEU 6 11.681 -8.027 -6.803 40 HB2 LEU 6 HB2 LEU 6 12.526 -10.924 -6.975 41 HB3 LEU 6 HB1 LEU 6 13.156 -9.799 -5.771 42 HG LEU 6 HG LEU 6 10.204 -10.351 -6.180 43 HD11 LEU 6 HD11 LEU 6 12.172 -11.484 -4.170 44 HD12 LEU 6 HD12 LEU 6 11.267 -12.387 -5.386 45 HD13 LEU 6 HD13 LEU 6 10.420 -11.635 -4.034 46 HD21 LEU 6 HD21 LEU 6 10.274 -8.317 -5.079 47 HD22 LEU 6 HD22 LEU 6 11.850 -8.643 -4.358 48 HD23 LEU 6 HD23 LEU 6 10.403 -9.399 -3.692 49 H LEU 7 HN LEU 7 12.555 -8.628 -9.844 50 HA LEU 7 HA LEU 7 15.298 -7.624 -9.414 51 HB2 LEU 7 HB2 LEU 7 14.523 -9.630 -11.542 52 HB3 LEU 7 HB1 LEU 7 16.143 -9.030 -11.183 53 HG LEU 7 HG LEU 7 14.465 -10.457 -9.113 54 HD11 LEU 7 HD11 LEU 7 15.714 -12.499 -9.675 55 HD12 LEU 7 HD12 LEU 7 16.526 -11.653 -10.993 56 HD13 LEU 7 HD13 LEU 7 14.789 -11.944 -11.070 57 HD21 LEU 7 HD21 LEU 7 17.383 -9.722 -9.427 58 HD22 LEU 7 HD22 LEU 7 16.839 -10.918 -8.251 59 HD23 LEU 7 HD23 LEU 7 16.278 -9.250 -8.137 Start of MODEL 4 1 H1 ILE 1 HT1 ILE 1 13.069 -16.771 -11.290 2 H2 ILE 1 HT2 ILE 1 14.513 -15.879 -11.211 3 H3 ILE 1 HT3 ILE 1 14.027 -16.586 -12.678 4 HA ILE 1 HA ILE 1 12.103 -15.137 -12.779 5 HB ILE 1 HB ILE 1 11.776 -13.407 -11.129 6 HG12 ILE 1 HG12 ILE 1 14.393 -14.422 -9.980 7 HG13 ILE 1 HG11 ILE 1 14.072 -12.820 -10.643 8 HG21 ILE 1 HG21 ILE 1 11.175 -14.729 -9.229 9 HG22 ILE 1 HG22 ILE 1 12.441 -15.911 -9.565 10 HG23 ILE 1 HG23 ILE 1 11.034 -15.802 -10.622 11 HD11 ILE 1 HD11 ILE 1 13.955 -12.561 -8.275 12 HD12 ILE 1 HD12 ILE 1 12.985 -14.023 -8.092 13 HD13 ILE 1 HD13 ILE 1 12.282 -12.585 -8.831 14 H ASN 2 HN ASN 2 12.300 -13.066 -13.805 15 HA ASN 2 HA ASN 2 15.049 -12.051 -14.103 16 HB2 ASN 2 HB2 ASN 2 13.199 -12.468 -16.453 17 HB3 ASN 2 HB1 ASN 2 14.902 -12.014 -16.486 18 HD21 ASN 2 HD21 ASN 2 15.741 -13.941 -14.421 19 HD22 ASN 2 HD22 ASN 2 15.634 -15.481 -15.127 20 H CYS 3 HN CYS 3 13.362 -10.776 -12.479 21 HA CYS 3 HA CYS 3 12.390 -8.738 -12.060 22 HB2 CYS 3 HB2 CYS 3 13.704 -8.104 -14.710 23 HB3 CYS 3 HB1 CYS 3 12.945 -6.899 -13.670 24 H ALA 4 HN ALA 4 9.286 -8.164 -13.855 25 HA ALA 4 HA ALA 4 11.274 -6.856 -12.225 26 HB1 ALA 4 HB1 ALA 4 9.539 -5.410 -12.784 27 HB2 ALA 4 HB2 ALA 4 9.079 -5.903 -11.155 28 HB3 ALA 4 HB3 ALA 4 8.300 -6.644 -12.552 29 H PHE 5 HN PHE 5 8.208 -8.233 -11.087 30 HA PHE 5 HA PHE 5 7.732 -9.196 -9.032 31 HB2 PHE 5 HB2 PHE 5 10.008 -11.062 -9.348 32 HB3 PHE 5 HB1 PHE 5 8.293 -11.400 -9.112 33 HD1 PHE 5 HD1 PHE 5 6.706 -10.816 -11.106 34 HD2 PHE 5 HD2 PHE 5 10.957 -11.316 -11.476 35 HE1 PHE 5 HE1 PHE 5 6.448 -11.218 -13.540 36 HE2 PHE 5 HE2 PHE 5 10.698 -11.719 -13.909 37 HZ PHE 5 HZ PHE 5 8.444 -11.670 -14.941 38 H LEU 6 HN LEU 6 11.279 -9.548 -9.219 39 HA LEU 6 HA LEU 6 11.508 -7.949 -6.753 40 HB2 LEU 6 HB2 LEU 6 12.784 -10.649 -7.251 41 HB3 LEU 6 HB1 LEU 6 13.206 -9.576 -5.916 42 HG LEU 6 HG LEU 6 10.396 -10.581 -6.435 43 HD11 LEU 6 HD11 LEU 6 11.796 -12.487 -5.878 44 HD12 LEU 6 HD12 LEU 6 10.844 -12.061 -4.457 45 HD13 LEU 6 HD13 LEU 6 12.544 -11.599 -4.551 46 HD21 LEU 6 HD21 LEU 6 10.391 -9.915 -3.871 47 HD22 LEU 6 HD22 LEU 6 10.167 -8.680 -5.110 48 HD23 LEU 6 HD23 LEU 6 11.745 -8.894 -4.352 49 H LEU 7 HN LEU 7 13.218 -9.494 -9.460 50 HA LEU 7 HA LEU 7 15.381 -7.529 -9.240 51 HB2 LEU 7 HB2 LEU 7 15.074 -9.887 -11.116 52 HB3 LEU 7 HB1 LEU 7 16.521 -8.896 -10.915 53 HG LEU 7 HG LEU 7 15.219 -10.461 -8.669 54 HD11 LEU 7 HD11 LEU 7 16.208 -11.853 -10.567 55 HD12 LEU 7 HD12 LEU 7 16.905 -12.133 -8.971 56 HD13 LEU 7 HD13 LEU 7 17.768 -11.145 -10.150 57 HD21 LEU 7 HD21 LEU 7 17.672 -10.064 -7.799 58 HD22 LEU 7 HD22 LEU 7 16.482 -8.770 -7.662 59 HD23 LEU 7 HD23 LEU 7 17.668 -8.742 -8.967 Start of MODEL 5 1 H1 ILE 1 HT1 ILE 1 14.583 -16.016 -11.616 2 H2 ILE 1 HT2 ILE 1 13.416 -16.804 -12.566 3 H3 ILE 1 HT3 ILE 1 13.172 -16.622 -10.895 4 HA ILE 1 HA ILE 1 11.973 -15.048 -12.553 5 HB ILE 1 HB ILE 1 12.426 -13.159 -10.786 6 HG12 ILE 1 HG12 ILE 1 13.652 -15.555 -9.388 7 HG13 ILE 1 HG11 ILE 1 14.607 -14.247 -10.087 8 HG21 ILE 1 HG21 ILE 1 11.091 -14.524 -9.092 9 HG22 ILE 1 HG22 ILE 1 11.250 -15.886 -10.201 10 HG23 ILE 1 HG23 ILE 1 10.399 -14.429 -10.711 11 HD11 ILE 1 HD11 ILE 1 12.421 -13.809 -8.034 12 HD12 ILE 1 HD12 ILE 1 13.591 -12.624 -8.617 13 HD13 ILE 1 HD13 ILE 1 14.128 -13.977 -7.621 14 H ASN 2 HN ASN 2 12.231 -12.981 -13.549 15 HA ASN 2 HA ASN 2 14.969 -11.997 -13.909 16 HB2 ASN 2 HB2 ASN 2 14.817 -12.014 -16.324 17 HB3 ASN 2 HB1 ASN 2 14.545 -13.651 -15.728 18 HD21 ASN 2 HD21 ASN 2 11.780 -12.108 -14.851 19 HD22 ASN 2 HD22 ASN 2 10.837 -12.380 -16.235 20 H CYS 3 HN CYS 3 13.270 -10.656 -12.394 21 HA CYS 3 HA CYS 3 12.246 -8.622 -12.098 22 HB2 CYS 3 HB2 CYS 3 13.570 -8.145 -14.774 23 HB3 CYS 3 HB1 CYS 3 12.729 -6.887 -13.868 24 H ALA 4 HN ALA 4 9.153 -8.192 -13.927 25 HA ALA 4 HA ALA 4 11.137 -6.703 -12.471 26 HB1 ALA 4 HB1 ALA 4 9.178 -5.544 -13.289 27 HB2 ALA 4 HB2 ALA 4 9.144 -5.520 -11.525 28 HB3 ALA 4 HB3 ALA 4 8.112 -6.643 -12.412 29 H PHE 5 HN PHE 5 9.613 -9.632 -11.926 30 HA PHE 5 HA PHE 5 8.832 -9.732 -9.307 31 HB2 PHE 5 HB2 PHE 5 10.651 -11.914 -10.182 32 HB3 PHE 5 HB1 PHE 5 9.043 -12.006 -9.465 33 HD1 PHE 5 HD1 PHE 5 7.251 -10.584 -11.080 34 HD2 PHE 5 HD2 PHE 5 10.723 -12.774 -12.342 35 HE1 PHE 5 HE1 PHE 5 6.258 -10.858 -13.335 36 HE2 PHE 5 HE2 PHE 5 9.731 -13.047 -14.598 37 HZ PHE 5 HZ PHE 5 7.498 -12.089 -15.095 38 H LEU 6 HN LEU 6 10.016 -8.191 -8.094 39 HA LEU 6 HA LEU 6 11.603 -7.594 -6.543 40 HB2 LEU 6 HB2 LEU 6 12.804 -10.336 -6.951 41 HB3 LEU 6 HB1 LEU 6 12.922 -9.303 -5.526 42 HG LEU 6 HG LEU 6 10.396 -10.598 -6.592 43 HD11 LEU 6 HD11 LEU 6 10.469 -11.865 -4.489 44 HD12 LEU 6 HD12 LEU 6 11.953 -11.033 -4.023 45 HD13 LEU 6 HD13 LEU 6 11.952 -12.127 -5.406 46 HD21 LEU 6 HD21 LEU 6 10.924 -8.588 -4.404 47 HD22 LEU 6 HD22 LEU 6 9.535 -9.673 -4.320 48 HD23 LEU 6 HD23 LEU 6 9.692 -8.543 -5.665 49 H LEU 7 HN LEU 7 12.644 -9.092 -9.525 50 HA LEU 7 HA LEU 7 15.189 -7.599 -9.404 51 HB2 LEU 7 HB2 LEU 7 14.418 -9.827 -11.301 52 HB3 LEU 7 HB1 LEU 7 16.021 -9.126 -11.078 53 HG LEU 7 HG LEU 7 14.482 -10.479 -8.849 54 HD11 LEU 7 HD11 LEU 7 16.707 -11.636 -10.554 55 HD12 LEU 7 HD12 LEU 7 15.002 -12.043 -10.744 56 HD13 LEU 7 HD13 LEU 7 15.844 -12.451 -9.249 57 HD21 LEU 7 HD21 LEU 7 17.289 -9.431 -9.224 58 HD22 LEU 7 HD22 LEU 7 16.927 -10.650 -8.002 59 HD23 LEU 7 HD23 LEU 7 16.147 -9.071 -7.929 Start of MODEL 6 1 H1 ILE 1 HT1 ILE 1 14.549 -16.499 -12.258 2 H2 ILE 1 HT2 ILE 1 13.629 -16.476 -13.687 3 H3 ILE 1 HT3 ILE 1 12.971 -17.120 -12.259 4 HA ILE 1 HA ILE 1 12.093 -14.904 -12.741 5 HB ILE 1 HB ILE 1 12.013 -15.402 -10.453 6 HG12 ILE 1 HG12 ILE 1 13.945 -13.081 -10.385 7 HG13 ILE 1 HG11 ILE 1 12.316 -12.899 -11.039 8 HG21 ILE 1 HG21 ILE 1 14.170 -15.365 -9.066 9 HG22 ILE 1 HG22 ILE 1 15.032 -15.366 -10.604 10 HG23 ILE 1 HG23 ILE 1 13.980 -16.718 -10.181 11 HD11 ILE 1 HD11 ILE 1 12.397 -12.292 -8.640 12 HD12 ILE 1 HD12 ILE 1 12.980 -13.912 -8.258 13 HD13 ILE 1 HD13 ILE 1 11.358 -13.690 -8.916 14 H ASN 2 HN ASN 2 12.661 -13.360 -14.148 15 HA ASN 2 HA ASN 2 15.265 -12.016 -13.762 16 HB2 ASN 2 HB2 ASN 2 13.991 -12.403 -16.467 17 HB3 ASN 2 HB1 ASN 2 15.642 -11.908 -16.095 18 HD21 ASN 2 HD21 ASN 2 15.968 -13.968 -13.957 19 HD22 ASN 2 HD22 ASN 2 16.121 -15.451 -14.768 20 H CYS 3 HN CYS 3 13.555 -10.758 -12.421 21 HA CYS 3 HA CYS 3 12.390 -8.802 -12.126 22 HB2 CYS 3 HB2 CYS 3 13.614 -8.199 -14.827 23 HB3 CYS 3 HB1 CYS 3 12.773 -7.015 -13.827 24 H ALA 4 HN ALA 4 9.248 -8.648 -13.930 25 HA ALA 4 HA ALA 4 11.107 -7.158 -12.281 26 HB1 ALA 4 HB1 ALA 4 8.956 -6.160 -11.366 27 HB2 ALA 4 HB2 ALA 4 8.098 -7.157 -12.541 28 HB3 ALA 4 HB3 ALA 4 9.234 -5.925 -13.092 29 H PHE 5 HN PHE 5 8.192 -7.846 -10.691 30 HA PHE 5 HA PHE 5 7.703 -8.936 -8.729 31 HB2 PHE 5 HB2 PHE 5 9.851 -10.949 -9.099 32 HB3 PHE 5 HB1 PHE 5 8.150 -11.175 -8.694 33 HD1 PHE 5 HD1 PHE 5 6.428 -10.557 -10.582 34 HD2 PHE 5 HD2 PHE 5 10.580 -11.416 -11.273 35 HE1 PHE 5 HE1 PHE 5 5.927 -11.066 -12.957 36 HE2 PHE 5 HE2 PHE 5 10.078 -11.926 -13.648 37 HZ PHE 5 HZ PHE 5 7.752 -11.752 -14.489 38 H LEU 6 HN LEU 6 11.231 -9.255 -9.204 39 HA LEU 6 HA LEU 6 11.647 -7.697 -6.747 40 HB2 LEU 6 HB2 LEU 6 12.801 -10.441 -7.287 41 HB3 LEU 6 HB1 LEU 6 13.395 -9.355 -6.031 42 HG LEU 6 HG LEU 6 10.510 -10.258 -6.243 43 HD11 LEU 6 HD11 LEU 6 12.794 -11.310 -4.548 44 HD12 LEU 6 HD12 LEU 6 11.884 -12.203 -5.767 45 HD13 LEU 6 HD13 LEU 6 11.096 -11.700 -4.271 46 HD21 LEU 6 HD21 LEU 6 10.806 -9.527 -3.703 47 HD22 LEU 6 HD22 LEU 6 10.461 -8.330 -4.951 48 HD23 LEU 6 HD23 LEU 6 12.113 -8.551 -4.374 49 H LEU 7 HN LEU 7 13.201 -9.354 -9.488 50 HA LEU 7 HA LEU 7 15.383 -7.400 -9.455 51 HB2 LEU 7 HB2 LEU 7 14.959 -9.791 -11.264 52 HB3 LEU 7 HB1 LEU 7 16.433 -8.833 -11.119 53 HG LEU 7 HG LEU 7 15.175 -10.285 -8.780 54 HD11 LEU 7 HD11 LEU 7 15.906 -11.831 -10.643 55 HD12 LEU 7 HD12 LEU 7 16.773 -12.061 -9.124 56 HD13 LEU 7 HD13 LEU 7 17.536 -11.186 -10.452 57 HD21 LEU 7 HD21 LEU 7 17.757 -8.815 -9.296 58 HD22 LEU 7 HD22 LEU 7 17.655 -10.035 -8.027 59 HD23 LEU 7 HD23 LEU 7 16.619 -8.609 -7.965 Start of MODEL 7 1 H1 ILE 1 HT1 ILE 1 13.455 -16.444 -13.063 2 H2 ILE 1 HT2 ILE 1 13.283 -17.134 -11.519 3 H3 ILE 1 HT3 ILE 1 14.747 -16.396 -11.966 4 HA ILE 1 HA ILE 1 12.139 -15.023 -11.609 5 HB ILE 1 HB ILE 1 14.667 -14.628 -10.009 6 HG12 ILE 1 HG12 ILE 1 12.386 -16.555 -9.459 7 HG13 ILE 1 HG11 ILE 1 14.066 -16.991 -9.775 8 HG21 ILE 1 HG21 ILE 1 11.752 -14.183 -9.313 9 HG22 ILE 1 HG22 ILE 1 12.791 -12.933 -9.998 10 HG23 ILE 1 HG23 ILE 1 13.161 -13.618 -8.416 11 HD11 ILE 1 HD11 ILE 1 13.754 -17.051 -7.386 12 HD12 ILE 1 HD12 ILE 1 12.989 -15.461 -7.394 13 HD13 ILE 1 HD13 ILE 1 14.709 -15.614 -7.753 14 H ASN 2 HN ASN 2 12.025 -13.517 -13.164 15 HA ASN 2 HA ASN 2 14.445 -11.904 -13.703 16 HB2 ASN 2 HB2 ASN 2 12.324 -12.468 -15.770 17 HB3 ASN 2 HB1 ASN 2 13.942 -11.813 -16.013 18 HD21 ASN 2 HD21 ASN 2 15.213 -13.787 -14.167 19 HD22 ASN 2 HD22 ASN 2 15.201 -15.267 -14.998 20 H CYS 3 HN CYS 3 14.191 -9.741 -13.602 21 HA CYS 3 HA CYS 3 12.354 -8.393 -12.229 22 HB2 CYS 3 HB2 CYS 3 13.621 -7.511 -14.828 23 HB3 CYS 3 HB1 CYS 3 12.709 -6.426 -13.778 24 H ALA 4 HN ALA 4 9.221 -7.862 -13.980 25 HA ALA 4 HA ALA 4 11.163 -6.520 -12.321 26 HB1 ALA 4 HB1 ALA 4 8.141 -6.507 -12.382 27 HB2 ALA 4 HB2 ALA 4 9.236 -5.256 -12.972 28 HB3 ALA 4 HB3 ALA 4 9.089 -5.554 -11.240 29 H PHE 5 HN PHE 5 9.885 -9.556 -12.214 30 HA PHE 5 HA PHE 5 8.978 -10.034 -9.658 31 HB2 PHE 5 HB2 PHE 5 10.932 -11.889 -11.005 32 HB3 PHE 5 HB1 PHE 5 9.555 -12.298 -9.981 33 HD1 PHE 5 HD1 PHE 5 7.528 -10.394 -11.155 34 HD2 PHE 5 HD2 PHE 5 10.357 -13.034 -13.020 35 HE1 PHE 5 HE1 PHE 5 6.076 -10.534 -13.160 36 HE2 PHE 5 HE2 PHE 5 8.905 -13.173 -15.026 37 HZ PHE 5 HZ PHE 5 6.764 -11.923 -15.096 38 H LEU 6 HN LEU 6 10.091 -8.526 -8.287 39 HA LEU 6 HA LEU 6 11.617 -8.013 -6.650 40 HB2 LEU 6 HB2 LEU 6 12.779 -10.763 -7.107 41 HB3 LEU 6 HB1 LEU 6 12.815 -9.801 -5.629 42 HG LEU 6 HG LEU 6 10.316 -10.923 -6.931 43 HD11 LEU 6 HD11 LEU 6 11.817 -11.715 -4.416 44 HD12 LEU 6 HD12 LEU 6 11.671 -12.676 -5.887 45 HD13 LEU 6 HD13 LEU 6 10.247 -12.358 -4.898 46 HD21 LEU 6 HD21 LEU 6 9.386 -10.203 -4.619 47 HD22 LEU 6 HD22 LEU 6 9.670 -8.939 -5.815 48 HD23 LEU 6 HD23 LEU 6 10.828 -9.194 -4.510 49 H LEU 7 HN LEU 7 12.421 -8.608 -9.804 50 HA LEU 7 HA LEU 7 15.140 -7.517 -9.414 51 HB2 LEU 7 HB2 LEU 7 14.353 -9.490 -11.568 52 HB3 LEU 7 HB1 LEU 7 15.971 -8.879 -11.219 53 HG LEU 7 HG LEU 7 14.387 -10.300 -9.089 54 HD11 LEU 7 HD11 LEU 7 16.213 -11.614 -11.123 55 HD12 LEU 7 HD12 LEU 7 14.456 -11.758 -11.114 56 HD13 LEU 7 HD13 LEU 7 15.402 -12.412 -9.776 57 HD21 LEU 7 HD21 LEU 7 16.399 -9.128 -8.383 58 HD22 LEU 7 HD22 LEU 7 17.334 -9.881 -9.674 59 HD23 LEU 7 HD23 LEU 7 16.719 -10.862 -8.344 Start of MODEL 8 1 H1 ILE 1 HT1 ILE 1 12.053 -16.164 -11.797 2 H2 ILE 1 HT2 ILE 1 13.413 -15.732 -12.721 3 H3 ILE 1 HT3 ILE 1 11.910 -14.998 -13.021 4 HA ILE 1 HA ILE 1 11.953 -13.814 -10.997 5 HB ILE 1 HB ILE 1 14.568 -15.161 -10.315 6 HG12 ILE 1 HG12 ILE 1 12.949 -16.961 -10.462 7 HG13 ILE 1 HG11 ILE 1 13.195 -16.588 -8.756 8 HG21 ILE 1 HG21 ILE 1 12.465 -13.814 -8.596 9 HG22 ILE 1 HG22 ILE 1 13.896 -12.996 -9.225 10 HG23 ILE 1 HG23 ILE 1 14.072 -14.334 -8.089 11 HD11 ILE 1 HD11 ILE 1 10.861 -15.819 -10.514 12 HD12 ILE 1 HD12 ILE 1 11.178 -15.012 -8.978 13 HD13 ILE 1 HD13 ILE 1 10.837 -16.742 -9.010 14 H ASN 2 HN ASN 2 12.608 -13.180 -13.559 15 HA ASN 2 HA ASN 2 15.156 -11.695 -13.312 16 HB2 ASN 2 HB2 ASN 2 13.786 -12.322 -15.919 17 HB3 ASN 2 HB1 ASN 2 15.469 -11.878 -15.638 18 HD21 ASN 2 HD21 ASN 2 15.750 -13.726 -13.308 19 HD22 ASN 2 HD22 ASN 2 15.808 -15.289 -13.966 20 H CYS 3 HN CYS 3 13.174 -10.461 -12.065 21 HA CYS 3 HA CYS 3 12.065 -8.453 -11.945 22 HB2 CYS 3 HB2 CYS 3 13.116 -7.799 -14.691 23 HB3 CYS 3 HB1 CYS 3 12.743 -6.698 -13.365 24 H ALA 4 HN ALA 4 9.058 -8.444 -13.990 25 HA ALA 4 HA ALA 4 10.684 -6.754 -12.344 26 HB1 ALA 4 HB1 ALA 4 8.505 -5.925 -11.485 27 HB2 ALA 4 HB2 ALA 4 7.689 -7.196 -12.398 28 HB3 ALA 4 HB3 ALA 4 8.578 -5.931 -13.247 29 H PHE 5 HN PHE 5 8.776 -9.664 -11.828 30 HA PHE 5 HA PHE 5 8.166 -10.275 -9.472 31 HB2 PHE 5 HB2 PHE 5 10.727 -11.699 -9.887 32 HB3 PHE 5 HB1 PHE 5 9.107 -12.342 -9.614 33 HD1 PHE 5 HD1 PHE 5 7.383 -11.996 -11.559 34 HD2 PHE 5 HD2 PHE 5 11.646 -11.769 -12.041 35 HE1 PHE 5 HE1 PHE 5 7.130 -12.397 -13.993 36 HE2 PHE 5 HE2 PHE 5 11.392 -12.171 -14.475 37 HZ PHE 5 HZ PHE 5 9.134 -12.485 -15.451 38 H LEU 6 HN LEU 6 11.689 -9.807 -9.843 39 HA LEU 6 HA LEU 6 11.724 -8.268 -7.349 40 HB2 LEU 6 HB2 LEU 6 13.263 -10.827 -7.809 41 HB3 LEU 6 HB1 LEU 6 13.702 -9.650 -6.571 42 HG LEU 6 HG LEU 6 10.966 -10.934 -6.802 43 HD11 LEU 6 HD11 LEU 6 11.685 -12.208 -4.771 44 HD12 LEU 6 HD12 LEU 6 13.315 -11.572 -4.991 45 HD13 LEU 6 HD13 LEU 6 12.610 -12.633 -6.211 46 HD21 LEU 6 HD21 LEU 6 11.145 -10.059 -4.271 47 HD22 LEU 6 HD22 LEU 6 10.569 -9.021 -5.575 48 HD23 LEU 6 HD23 LEU 6 12.241 -8.901 -5.025 49 H LEU 7 HN LEU 7 13.980 -9.795 -9.664 50 HA LEU 7 HA LEU 7 15.839 -7.633 -9.557 51 HB2 LEU 7 HB2 LEU 7 15.499 -9.919 -11.508 52 HB3 LEU 7 HB1 LEU 7 16.836 -8.771 -11.568 53 HG LEU 7 HG LEU 7 16.151 -10.399 -9.109 54 HD11 LEU 7 HD11 LEU 7 18.391 -10.917 -11.080 55 HD12 LEU 7 HD12 LEU 7 16.850 -11.773 -11.136 56 HD13 LEU 7 HD13 LEU 7 17.894 -11.929 -9.723 57 HD21 LEU 7 HD21 LEU 7 18.265 -8.433 -9.894 58 HD22 LEU 7 HD22 LEU 7 18.732 -9.770 -8.843 59 HD23 LEU 7 HD23 LEU 7 17.462 -8.654 -8.339 Start of MODEL 9 1 H1 ILE 1 HT1 ILE 1 13.252 -16.570 -13.368 2 H2 ILE 1 HT2 ILE 1 13.123 -16.977 -11.724 3 H3 ILE 1 HT3 ILE 1 14.571 -16.328 -12.330 4 HA ILE 1 HA ILE 1 12.052 -14.807 -12.511 5 HB ILE 1 HB ILE 1 12.271 -15.406 -10.156 6 HG12 ILE 1 HG12 ILE 1 13.365 -12.617 -10.646 7 HG13 ILE 1 HG11 ILE 1 11.661 -13.059 -10.750 8 HG21 ILE 1 HG21 ILE 1 14.812 -15.875 -10.489 9 HG22 ILE 1 HG22 ILE 1 14.275 -15.235 -8.935 10 HG23 ILE 1 HG23 ILE 1 15.014 -14.161 -10.121 11 HD11 ILE 1 HD11 ILE 1 12.174 -12.092 -8.543 12 HD12 ILE 1 HD12 ILE 1 13.405 -13.328 -8.283 13 HD13 ILE 1 HD13 ILE 1 11.705 -13.785 -8.389 14 H ASN 2 HN ASN 2 12.521 -13.256 -13.933 15 HA ASN 2 HA ASN 2 15.189 -11.994 -13.819 16 HB2 ASN 2 HB2 ASN 2 15.266 -11.878 -16.240 17 HB3 ASN 2 HB1 ASN 2 15.052 -13.558 -15.751 18 HD21 ASN 2 HD21 ASN 2 12.122 -12.196 -15.086 19 HD22 ASN 2 HD22 ASN 2 11.331 -12.473 -16.562 20 H CYS 3 HN CYS 3 13.523 -10.687 -12.407 21 HA CYS 3 HA CYS 3 12.400 -8.707 -12.112 22 HB2 CYS 3 HB2 CYS 3 13.582 -8.173 -14.846 23 HB3 CYS 3 HB1 CYS 3 12.768 -6.957 -13.862 24 H ALA 4 HN ALA 4 9.218 -8.540 -13.837 25 HA ALA 4 HA ALA 4 11.135 -6.964 -12.359 26 HB1 ALA 4 HB1 ALA 4 8.155 -6.987 -12.659 27 HB2 ALA 4 HB2 ALA 4 9.300 -5.680 -12.960 28 HB3 ALA 4 HB3 ALA 4 8.879 -6.118 -11.305 29 H PHE 5 HN PHE 5 8.220 -8.584 -11.119 30 HA PHE 5 HA PHE 5 7.840 -9.374 -8.963 31 HB2 PHE 5 HB2 PHE 5 10.294 -11.039 -9.450 32 HB3 PHE 5 HB1 PHE 5 8.764 -11.507 -8.707 33 HD1 PHE 5 HD1 PHE 5 10.504 -10.832 -11.886 34 HD2 PHE 5 HD2 PHE 5 6.808 -12.040 -10.059 35 HE1 PHE 5 HE1 PHE 5 9.665 -11.600 -14.090 36 HE2 PHE 5 HE2 PHE 5 5.970 -12.807 -12.263 37 HZ PHE 5 HZ PHE 5 7.398 -12.587 -14.279 38 H LEU 6 HN LEU 6 11.397 -9.542 -9.158 39 HA LEU 6 HA LEU 6 11.577 -7.660 -6.905 40 HB2 LEU 6 HB2 LEU 6 12.828 -10.414 -6.991 41 HB3 LEU 6 HB1 LEU 6 13.273 -9.162 -5.831 42 HG LEU 6 HG LEU 6 10.443 -10.177 -6.194 43 HD11 LEU 6 HD11 LEU 6 12.583 -10.957 -4.193 44 HD12 LEU 6 HD12 LEU 6 11.794 -12.012 -5.365 45 HD13 LEU 6 HD13 LEU 6 10.874 -11.353 -4.012 46 HD21 LEU 6 HD21 LEU 6 11.832 -8.223 -4.394 47 HD22 LEU 6 HD22 LEU 6 10.473 -9.144 -3.750 48 HD23 LEU 6 HD23 LEU 6 10.246 -8.105 -5.158 49 H LEU 7 HN LEU 7 13.002 -9.262 -9.657 50 HA LEU 7 HA LEU 7 15.390 -7.552 -9.500 51 HB2 LEU 7 HB2 LEU 7 14.779 -9.802 -11.431 52 HB3 LEU 7 HB1 LEU 7 16.330 -8.991 -11.209 53 HG LEU 7 HG LEU 7 14.898 -10.466 -8.985 54 HD11 LEU 7 HD11 LEU 7 17.242 -11.458 -10.627 55 HD12 LEU 7 HD12 LEU 7 15.573 -11.932 -10.949 56 HD13 LEU 7 HD13 LEU 7 16.328 -12.349 -9.410 57 HD21 LEU 7 HD21 LEU 7 16.448 -8.960 -8.038 58 HD22 LEU 7 HD22 LEU 7 17.604 -9.182 -9.351 59 HD23 LEU 7 HD23 LEU 7 17.367 -10.460 -8.159 Start of MODEL 10 1 H1 ILE 1 HT1 ILE 1 14.001 -15.880 -10.721 2 H2 ILE 1 HT2 ILE 1 15.012 -15.760 -12.080 3 H3 ILE 1 HT3 ILE 1 13.717 -16.859 -12.076 4 HA ILE 1 HA ILE 1 12.450 -15.331 -13.019 5 HB ILE 1 HB ILE 1 11.630 -13.528 -11.620 6 HG12 ILE 1 HG12 ILE 1 14.181 -14.027 -10.063 7 HG13 ILE 1 HG11 ILE 1 13.682 -12.534 -10.858 8 HG21 ILE 1 HG21 ILE 1 12.394 -15.765 -9.734 9 HG22 ILE 1 HG22 ILE 1 11.187 -15.979 -11.001 10 HG23 ILE 1 HG23 ILE 1 10.924 -14.790 -9.725 11 HD11 ILE 1 HD11 ILE 1 13.196 -12.184 -8.559 12 HD12 ILE 1 HD12 ILE 1 12.521 -13.802 -8.375 13 HD13 ILE 1 HD13 ILE 1 11.642 -12.579 -9.293 14 H ASN 2 HN ASN 2 12.462 -13.425 -14.297 15 HA ASN 2 HA ASN 2 15.119 -12.140 -14.511 16 HB2 ASN 2 HB2 ASN 2 13.168 -12.415 -16.789 17 HB3 ASN 2 HB1 ASN 2 14.896 -12.076 -16.858 18 HD21 ASN 2 HD21 ASN 2 15.568 -14.173 -14.839 19 HD22 ASN 2 HD22 ASN 2 15.375 -15.658 -15.638 20 H CYS 3 HN CYS 3 13.401 -11.024 -12.741 21 HA CYS 3 HA CYS 3 12.404 -9.033 -12.180 22 HB2 CYS 3 HB2 CYS 3 14.263 -8.445 -14.282 23 HB3 CYS 3 HB1 CYS 3 12.834 -7.431 -14.478 24 H ALA 4 HN ALA 4 9.262 -8.403 -13.873 25 HA ALA 4 HA ALA 4 11.329 -7.160 -12.267 26 HB1 ALA 4 HB1 ALA 4 9.236 -6.058 -11.207 27 HB2 ALA 4 HB2 ALA 4 8.353 -6.817 -12.530 28 HB3 ALA 4 HB3 ALA 4 9.635 -5.657 -12.877 29 H PHE 5 HN PHE 5 8.260 -7.937 -10.827 30 HA PHE 5 HA PHE 5 7.709 -9.066 -8.904 31 HB2 PHE 5 HB2 PHE 5 9.970 -10.961 -9.104 32 HB3 PHE 5 HB1 PHE 5 8.245 -11.276 -8.917 33 HD1 PHE 5 HD1 PHE 5 6.743 -10.659 -10.995 34 HD2 PHE 5 HD2 PHE 5 10.978 -11.357 -11.176 35 HE1 PHE 5 HE1 PHE 5 6.563 -11.127 -13.423 36 HE2 PHE 5 HE2 PHE 5 10.798 -11.823 -13.605 37 HZ PHE 5 HZ PHE 5 8.590 -11.709 -14.729 38 H LEU 6 HN LEU 6 11.270 -9.312 -9.077 39 HA LEU 6 HA LEU 6 11.441 -7.739 -6.594 40 HB2 LEU 6 HB2 LEU 6 12.746 -10.427 -7.073 41 HB3 LEU 6 HB1 LEU 6 13.164 -9.343 -5.746 42 HG LEU 6 HG LEU 6 10.359 -10.367 -6.255 43 HD11 LEU 6 HD11 LEU 6 11.770 -12.260 -5.686 44 HD12 LEU 6 HD12 LEU 6 10.814 -11.830 -4.268 45 HD13 LEU 6 HD13 LEU 6 12.511 -11.359 -4.364 46 HD21 LEU 6 HD21 LEU 6 10.111 -8.465 -4.940 47 HD22 LEU 6 HD22 LEU 6 11.698 -8.649 -4.194 48 HD23 LEU 6 HD23 LEU 6 10.362 -9.684 -3.691 49 H LEU 7 HN LEU 7 13.043 -9.110 -9.425 50 HA LEU 7 HA LEU 7 14.638 -6.717 -9.729 51 HB2 LEU 7 HB2 LEU 7 16.805 -7.967 -9.756 52 HB3 LEU 7 HB1 LEU 7 16.063 -7.883 -8.158 53 HG LEU 7 HG LEU 7 15.086 -10.193 -9.606 54 HD11 LEU 7 HD11 LEU 7 17.295 -10.020 -10.741 55 HD12 LEU 7 HD12 LEU 7 17.183 -11.454 -9.720 56 HD13 LEU 7 HD13 LEU 7 18.084 -10.043 -9.164 57 HD21 LEU 7 HD21 LEU 7 15.663 -11.308 -7.562 58 HD22 LEU 7 HD22 LEU 7 15.119 -9.696 -7.104 59 HD23 LEU 7 HD23 LEU 7 16.843 -10.066 -7.142