*HEADER UNKNOWN FUNCTION 31-JUL-13 SMS21035 *TITLE STRUCTURE OF AIP-III *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-III; *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 ) 3.0 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HD1# or name HG2# )) 3.8 1.0 0.8 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 HG2# or name HD1# )) 3.0 0.6 0.6 assign (resid 1 and name HB ) (resid 1 and (name HD1# or name HG2# )) 1.9 0.4 0.4 assign (resid 1 and name HB ) (resid 1 and (name HG11 or name HG12 )) 2.7 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 HA ) (resid 2 and name HN ) 3.0 0.6 0.6 assign (resid 1 and name HB ) (resid 2 and name HN ) 3.7 0.7 0.7 assign (resid 1 and (name HG2# or name HD1# )) (resid 7 and name HB# ) 2.3 0.5 0.5 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 )) 2.9 0.6 0.6 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 ) 4.3 1.1 0.9 assign (resid 2 and (name HB2 or name HB1 )) (resid 2 and name HN ) 3.5 0.7 0.7 assign (resid 2 and name HA ) (resid 3 and name HN ) 2.8 0.6 0.6 assign (resid 2 and (name HB1 or name HB2 )) (resid 3 and (name HB2 or name HB1 )) 3.8 0.8 0.8 assign (resid 2 and (name HB1 or name HB2 )) (resid 3 and name HN ) 4.3 0.9 0.9 assign (resid 2 and name HN ) (resid 3 and name HN ) 4.2 0.8 0.8 assign (resid 2 and (name HB2 or name HB1 )) (resid 4 and name HN ) 3.9 0.8 1.0 assign (resid 3 and name HA ) (resid 3 and (name HB1 or name HB2 )) 2.6 0.5 0.5 assign (resid 3 and name HA ) (resid 3 and (name HB2 or name HB1 )) 3.6 1.0 0.7 assign (resid 3 and name HA ) (resid 3 and name HN ) 3.4 0.7 0.7 assign (resid 3 and (name HB1 or name HB2 )) (resid 3 and name HN ) 4.0 0.8 0.8 assign (resid 3 and (name HB2 or name HB1 )) (resid 3 and name HN ) 3.3 0.7 0.7 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.6 0.5 0.6 assign (resid 4 and name HA ) (resid 4 and name HN ) 3.3 0.7 0.7 assign (resid 4 and (name HB1 or name HB2 )) (resid 4 and name HN ) 3.2 0.6 0.6 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HN ) 3.8 0.8 0.8 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.7 0.7 0.7 assign (resid 4 and (name HB2 or name HB1 )) (resid 5 and name HN ) 4.9 1.0 1.0 assign (resid 5 and name HA ) (resid 5 and (name HB1 or name HB2 )) 3.0 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and (name HD1 or name HD2 )) 2.9 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 HD1 or name HD2 )) 2.8 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and (name HE1 or name HE2 )) 3.6 0.7 0.7 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.8 0.8 0.8 assign (resid 5 and (name HD1 or name HD2 )) (resid 5 and name HN ) 4.3 0.9 0.9 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.5 0.7 0.7 assign (resid 5 and (name HB1 or name HB2 )) (resid 6 and name HN ) 2.8 0.6 0.6 assign (resid 5 and (name HD1 or name HD2 )) (resid 6 and name HN ) 4.3 0.9 0.9 assign (resid 5 and (name HE1 or name HE2 )) (resid 7 and name HN ) 4.4 0.9 0.9 assign (resid 5 and name HN ) (resid 7 and name HA ) 3.7 0.7 1.8 assign (resid 6 and name HA ) (resid 6 and (name HB1 or name HB2 )) 3.4 0.7 0.7 assign (resid 6 and name HA ) (resid 6 and (name HD1# or name HD2# )) 3.4 0.7 0.7 assign (resid 6 and name HA ) (resid 6 and (name HD2# or name HD1# )) 2.9 0.6 0.6 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# )) 2.6 0.5 0.5 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and (name HD2# or name HD1# )) 3.4 1.0 0.7 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 ) 3.3 0.7 0.7 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 ) 2.5 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 ) 3.7 0.7 0.7 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 HN ) 2.4 0.5 0.5 assign (resid 7 and (name HB1 or name HB2 )) (resid 7 and name HN ) 3.1 0.6 0.6 assign (resid 7 and name HG ) (resid 7 and name HN ) 4.2 0.8 0.8 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ILE 1 HT1 ILE 1 -2.655 21.733 -2.655 2 H2 ILE 1 HT2 ILE 1 -1.740 23.049 -3.218 3 H3 ILE 1 HT3 ILE 1 -1.177 22.113 -1.916 4 HA ILE 1 HA ILE 1 -0.362 21.782 -4.428 5 HB ILE 1 HB ILE 1 0.673 20.754 -2.480 6 HG12 ILE 1 HG12 ILE 1 -0.247 18.524 -4.314 7 HG13 ILE 1 HG11 ILE 1 0.951 19.727 -4.795 8 HG21 ILE 1 HG21 ILE 1 -1.643 18.799 -2.477 9 HG22 ILE 1 HG22 ILE 1 -1.533 20.178 -1.385 10 HG23 ILE 1 HG23 ILE 1 -0.326 18.895 -1.308 11 HD11 ILE 1 HD11 ILE 1 2.504 19.008 -3.170 12 HD12 ILE 1 HD12 ILE 1 1.818 17.504 -3.785 13 HD13 ILE 1 HD13 ILE 1 1.270 18.156 -2.241 14 H ASN 2 HN ASN 2 -0.665 20.137 -6.058 15 HA ASN 2 HA ASN 2 -3.210 18.700 -6.054 16 HB2 ASN 2 HB2 ASN 2 -2.475 20.664 -8.238 17 HB3 ASN 2 HB1 ASN 2 -3.888 19.609 -8.223 18 HD21 ASN 2 HD21 ASN 2 -3.315 22.742 -7.893 19 HD22 ASN 2 HD22 ASN 2 -4.373 23.150 -6.630 20 H CYS 3 HN CYS 3 -2.965 16.740 -6.930 21 HA CYS 3 HA CYS 3 -0.803 16.321 -8.893 22 HB2 CYS 3 HB2 CYS 3 -0.270 14.166 -7.789 23 HB3 CYS 3 HB1 CYS 3 0.046 15.548 -6.740 24 H ASP 4 HN ASP 4 -3.463 14.536 -10.642 25 HA ASP 4 HA ASP 4 -2.196 15.746 -12.127 26 HB2 ASP 4 HB2 ASP 4 -2.596 17.451 -9.827 27 HB3 ASP 4 HB1 ASP 4 -1.028 17.770 -10.568 28 H PHE 5 HN PHE 5 -0.963 13.961 -9.717 29 HA PHE 5 HA PHE 5 1.563 13.621 -10.935 30 HB2 PHE 5 HB2 PHE 5 1.875 15.880 -9.807 31 HB3 PHE 5 HB1 PHE 5 1.738 15.028 -8.269 32 HD1 PHE 5 HD1 PHE 5 3.711 15.275 -11.408 33 HD2 PHE 5 HD2 PHE 5 3.526 13.681 -7.423 34 HE1 PHE 5 HE1 PHE 5 6.092 14.601 -11.567 35 HE2 PHE 5 HE2 PHE 5 5.907 13.007 -7.582 36 HZ PHE 5 HZ PHE 5 7.190 13.466 -9.654 37 H LEU 6 HN LEU 6 -0.880 12.481 -9.314 38 HA LEU 6 HA LEU 6 -1.195 10.417 -8.310 39 HB2 LEU 6 HB2 LEU 6 1.287 10.095 -9.365 40 HB3 LEU 6 HB1 LEU 6 1.649 9.970 -7.643 41 HG LEU 6 HG LEU 6 -0.553 8.407 -9.016 42 HD11 LEU 6 HD11 LEU 6 1.014 6.471 -8.766 43 HD12 LEU 6 HD12 LEU 6 2.278 7.602 -8.282 44 HD13 LEU 6 HD13 LEU 6 1.595 7.684 -9.906 45 HD21 LEU 6 HD21 LEU 6 -1.085 8.460 -6.740 46 HD22 LEU 6 HD22 LEU 6 0.605 8.533 -6.245 47 HD23 LEU 6 HD23 LEU 6 -0.077 7.016 -6.830 48 H LEU 7 HN LEU 7 0.581 13.028 -7.019 49 HA LEU 7 HA LEU 7 0.216 12.049 -4.260 50 HB2 LEU 7 HB2 LEU 7 2.420 13.186 -5.405 51 HB3 LEU 7 HB1 LEU 7 1.645 14.592 -4.676 52 HG LEU 7 HG LEU 7 2.262 11.999 -3.228 53 HD11 LEU 7 HD11 LEU 7 4.323 13.177 -3.697 54 HD12 LEU 7 HD12 LEU 7 3.913 13.458 -2.005 55 HD13 LEU 7 HD13 LEU 7 3.610 14.714 -3.207 56 HD21 LEU 7 HD21 LEU 7 1.775 13.626 -1.243 57 HD22 LEU 7 HD22 LEU 7 0.409 12.943 -2.126 58 HD23 LEU 7 HD23 LEU 7 0.938 14.594 -2.456 Start of MODEL 2 1 H1 ILE 1 HT1 ILE 1 -1.209 21.872 -1.837 2 H2 ILE 1 HT2 ILE 1 -2.662 21.403 -2.581 3 H3 ILE 1 HT3 ILE 1 -1.849 22.801 -3.104 4 HA ILE 1 HA ILE 1 -0.348 21.673 -4.325 5 HB ILE 1 HB ILE 1 0.712 20.568 -2.457 6 HG12 ILE 1 HG12 ILE 1 -0.203 18.381 -4.345 7 HG13 ILE 1 HG11 ILE 1 0.980 19.608 -4.800 8 HG21 ILE 1 HG21 ILE 1 -1.277 19.923 -1.203 9 HG22 ILE 1 HG22 ILE 1 -0.297 18.487 -1.500 10 HG23 ILE 1 HG23 ILE 1 -1.743 18.785 -2.467 11 HD11 ILE 1 HD11 ILE 1 2.551 18.857 -3.204 12 HD12 ILE 1 HD12 ILE 1 1.878 17.367 -3.864 13 HD13 ILE 1 HD13 ILE 1 1.330 17.963 -2.297 14 H ASN 2 HN ASN 2 -0.723 20.511 -6.196 15 HA ASN 2 HA ASN 2 -3.243 18.969 -6.314 16 HB2 ASN 2 HB2 ASN 2 -3.239 19.841 -8.779 17 HB3 ASN 2 HB1 ASN 2 -3.838 20.885 -7.491 18 HD21 ASN 2 HD21 ASN 2 -2.094 21.173 -10.199 19 HD22 ASN 2 HD22 ASN 2 -0.949 22.331 -9.724 20 H CYS 3 HN CYS 3 -3.048 16.972 -7.117 21 HA CYS 3 HA CYS 3 -0.827 16.349 -8.934 22 HB2 CYS 3 HB2 CYS 3 -0.273 14.318 -7.633 23 HB3 CYS 3 HB1 CYS 3 0.025 15.792 -6.711 24 H ASP 4 HN ASP 4 -3.508 14.467 -10.518 25 HA ASP 4 HA ASP 4 -2.287 15.614 -12.088 26 HB2 ASP 4 HB2 ASP 4 -2.685 17.437 -9.879 27 HB3 ASP 4 HB1 ASP 4 -1.142 17.747 -10.671 28 H PHE 5 HN PHE 5 -0.992 13.911 -9.703 29 HA PHE 5 HA PHE 5 1.531 13.600 -10.898 30 HB2 PHE 5 HB2 PHE 5 2.086 15.798 -10.070 31 HB3 PHE 5 HB1 PHE 5 1.496 15.389 -8.459 32 HD1 PHE 5 HD1 PHE 5 3.952 14.207 -11.035 33 HD2 PHE 5 HD2 PHE 5 3.001 14.581 -6.863 34 HE1 PHE 5 HE1 PHE 5 6.185 13.303 -10.445 35 HE2 PHE 5 HE2 PHE 5 5.233 13.677 -6.273 36 HZ PHE 5 HZ PHE 5 6.825 13.038 -8.063 37 H LEU 6 HN LEU 6 -0.783 12.272 -9.471 38 HA LEU 6 HA LEU 6 -1.128 10.431 -8.141 39 HB2 LEU 6 HB2 LEU 6 1.804 10.169 -8.787 40 HB3 LEU 6 HB1 LEU 6 0.964 8.982 -7.789 41 HG LEU 6 HG LEU 6 -0.707 8.682 -9.616 42 HD11 LEU 6 HD11 LEU 6 1.097 10.705 -10.936 43 HD12 LEU 6 HD12 LEU 6 -0.662 10.708 -10.821 44 HD13 LEU 6 HD13 LEU 6 0.148 9.575 -11.901 45 HD21 LEU 6 HD21 LEU 6 1.179 7.140 -9.480 46 HD22 LEU 6 HD22 LEU 6 2.208 8.272 -10.357 47 HD23 LEU 6 HD23 LEU 6 0.853 7.495 -11.177 48 H LEU 7 HN LEU 7 -0.464 13.040 -6.923 49 HA LEU 7 HA LEU 7 -0.045 12.070 -4.221 50 HB2 LEU 7 HB2 LEU 7 2.218 12.829 -5.552 51 HB3 LEU 7 HB1 LEU 7 1.728 14.348 -4.802 52 HG LEU 7 HG LEU 7 2.040 11.709 -3.341 53 HD11 LEU 7 HD11 LEU 7 4.218 12.544 -3.986 54 HD12 LEU 7 HD12 LEU 7 3.987 12.905 -2.276 55 HD13 LEU 7 HD13 LEU 7 3.792 14.179 -3.481 56 HD21 LEU 7 HD21 LEU 7 0.444 12.949 -2.134 57 HD22 LEU 7 HD22 LEU 7 1.201 14.490 -2.536 58 HD23 LEU 7 HD23 LEU 7 1.962 13.414 -1.364 Start of MODEL 3 1 H1 ILE 1 HT1 ILE 1 -1.068 19.588 -1.949 2 H2 ILE 1 HT2 ILE 1 -2.560 19.746 -2.748 3 H3 ILE 1 HT3 ILE 1 -1.799 21.113 -2.087 4 HA ILE 1 HA ILE 1 -0.968 21.478 -4.102 5 HB ILE 1 HB ILE 1 1.102 20.375 -4.538 6 HG12 ILE 1 HG12 ILE 1 -0.052 18.079 -2.924 7 HG13 ILE 1 HG11 ILE 1 0.301 18.078 -4.652 8 HG21 ILE 1 HG21 ILE 1 0.660 20.016 -1.564 9 HG22 ILE 1 HG22 ILE 1 0.870 21.596 -2.320 10 HG23 ILE 1 HG23 ILE 1 2.171 20.406 -2.387 11 HD11 ILE 1 HD11 ILE 1 2.165 16.990 -3.675 12 HD12 ILE 1 HD12 ILE 1 2.247 18.145 -2.345 13 HD13 ILE 1 HD13 ILE 1 2.726 18.636 -3.970 14 H ASN 2 HN ASN 2 -1.391 21.133 -6.243 15 HA ASN 2 HA ASN 2 -3.375 19.334 -7.032 16 HB2 ASN 2 HB2 ASN 2 -1.334 20.285 -9.007 17 HB3 ASN 2 HB1 ASN 2 -3.085 20.167 -9.177 18 HD21 ASN 2 HD21 ASN 2 -3.934 21.560 -6.862 19 HD22 ASN 2 HD22 ASN 2 -3.436 23.178 -6.978 20 H CYS 3 HN CYS 3 -3.372 17.327 -7.961 21 HA CYS 3 HA CYS 3 -0.883 16.023 -8.693 22 HB2 CYS 3 HB2 CYS 3 -2.460 15.247 -6.249 23 HB3 CYS 3 HB1 CYS 3 -1.503 14.057 -7.131 24 H ASP 4 HN ASP 4 -3.415 14.574 -10.919 25 HA ASP 4 HA ASP 4 -2.038 15.912 -12.182 26 HB2 ASP 4 HB2 ASP 4 -2.907 17.528 -10.121 27 HB3 ASP 4 HB1 ASP 4 -1.153 17.679 -10.023 28 H PHE 5 HN PHE 5 -1.048 14.062 -9.643 29 HA PHE 5 HA PHE 5 1.543 13.611 -10.626 30 HB2 PHE 5 HB2 PHE 5 1.776 15.972 -9.628 31 HB3 PHE 5 HB1 PHE 5 1.639 15.180 -8.057 32 HD1 PHE 5 HD2 PHE 5 3.694 15.537 -11.098 33 HD2 PHE 5 HD1 PHE 5 3.376 13.682 -7.236 34 HE1 PHE 5 HE2 PHE 5 6.084 14.887 -11.213 35 HE2 PHE 5 HE1 PHE 5 5.767 13.034 -7.351 36 HZ PHE 5 HZ PHE 5 7.121 13.636 -9.339 37 H LEU 6 HN LEU 6 -0.984 12.548 -9.200 38 HA LEU 6 HA LEU 6 -1.519 10.804 -7.806 39 HB2 LEU 6 HB2 LEU 6 1.392 10.246 -8.354 40 HB3 LEU 6 HB1 LEU 6 0.420 9.193 -7.325 41 HG LEU 6 HG LEU 6 -1.222 8.951 -9.185 42 HD11 LEU 6 HD11 LEU 6 -0.227 9.649 -11.483 43 HD12 LEU 6 HD12 LEU 6 0.789 10.740 -10.542 44 HD13 LEU 6 HD13 LEU 6 -0.967 10.900 -10.485 45 HD21 LEU 6 HD21 LEU 6 0.513 7.256 -8.918 46 HD22 LEU 6 HD22 LEU 6 1.661 8.246 -9.820 47 HD23 LEU 6 HD23 LEU 6 0.262 7.552 -10.639 48 H LEU 7 HN LEU 7 0.271 13.364 -6.893 49 HA LEU 7 HA LEU 7 0.078 12.614 -4.053 50 HB2 LEU 7 HB2 LEU 7 2.468 12.405 -4.991 51 HB3 LEU 7 HB1 LEU 7 2.443 14.167 -5.087 52 HG LEU 7 HG LEU 7 1.575 13.974 -2.596 53 HD11 LEU 7 HD11 LEU 7 3.113 11.392 -3.014 54 HD12 LEU 7 HD12 LEU 7 1.407 11.525 -2.592 55 HD13 LEU 7 HD13 LEU 7 2.642 12.046 -1.447 56 HD21 LEU 7 HD21 LEU 7 4.462 13.499 -3.407 57 HD22 LEU 7 HD22 LEU 7 3.934 14.106 -1.838 58 HD23 LEU 7 HD23 LEU 7 3.668 15.069 -3.291 Start of MODEL 4 1 H1 ILE 1 HT1 ILE 1 -2.413 22.150 -3.238 2 H2 ILE 1 HT2 ILE 1 -1.508 21.671 -1.882 3 H3 ILE 1 HT3 ILE 1 -2.815 20.723 -2.413 4 HA ILE 1 HA ILE 1 -0.390 21.238 -4.039 5 HB ILE 1 HB ILE 1 0.275 19.987 -2.070 6 HG12 ILE 1 HG12 ILE 1 -0.238 17.981 -4.284 7 HG13 ILE 1 HG11 ILE 1 1.016 19.218 -4.378 8 HG21 ILE 1 HG21 ILE 1 -0.895 18.020 -1.311 9 HG22 ILE 1 HG22 ILE 1 -1.957 18.043 -2.719 10 HG23 ILE 1 HG23 ILE 1 -2.093 19.302 -1.492 11 HD11 ILE 1 HD11 ILE 1 2.216 18.307 -2.554 12 HD12 ILE 1 HD12 ILE 1 1.709 16.895 -3.482 13 HD13 ILE 1 HD13 ILE 1 0.837 17.347 -2.018 14 H ASN 2 HN ASN 2 -0.641 20.579 -6.095 15 HA ASN 2 HA ASN 2 -3.158 19.248 -6.821 16 HB2 ASN 2 HB2 ASN 2 -2.175 19.837 -9.197 17 HB3 ASN 2 HB1 ASN 2 -2.947 21.080 -8.214 18 HD21 ASN 2 HD21 ASN 2 -0.197 20.505 -10.027 19 HD22 ASN 2 HD22 ASN 2 0.851 21.613 -9.283 20 H CYS 3 HN CYS 3 -3.238 17.277 -7.799 21 HA CYS 3 HA CYS 3 -0.812 15.975 -8.732 22 HB2 CYS 3 HB2 CYS 3 -2.287 15.101 -6.256 23 HB3 CYS 3 HB1 CYS 3 -1.382 13.947 -7.236 24 H ASP 4 HN ASP 4 -3.449 14.650 -10.894 25 HA ASP 4 HA ASP 4 -2.061 15.971 -12.163 26 HB2 ASP 4 HB2 ASP 4 -2.788 17.555 -10.017 27 HB3 ASP 4 HB1 ASP 4 -1.027 17.640 -9.998 28 H PHE 5 HN PHE 5 -1.064 14.033 -9.678 29 HA PHE 5 HA PHE 5 1.467 13.488 -10.778 30 HB2 PHE 5 HB2 PHE 5 1.783 15.827 -9.677 31 HB3 PHE 5 HB1 PHE 5 1.774 14.928 -8.159 32 HD1 PHE 5 HD2 PHE 5 3.561 15.493 -11.333 33 HD2 PHE 5 HD1 PHE 5 3.551 13.347 -7.612 34 HE1 PHE 5 HE2 PHE 5 5.921 14.833 -11.707 35 HE2 PHE 5 HE1 PHE 5 5.911 12.687 -7.986 36 HZ PHE 5 HZ PHE 5 7.097 13.430 -10.034 37 H LEU 6 HN LEU 6 -1.070 12.561 -9.211 38 HA LEU 6 HA LEU 6 -1.611 10.739 -7.918 39 HB2 LEU 6 HB2 LEU 6 1.322 10.017 -8.000 40 HB3 LEU 6 HB1 LEU 6 -0.050 8.939 -7.749 41 HG LEU 6 HG LEU 6 0.437 10.531 -10.283 42 HD11 LEU 6 HD11 LEU 6 0.982 8.286 -11.253 43 HD12 LEU 6 HD12 LEU 6 0.940 7.613 -9.623 44 HD13 LEU 6 HD13 LEU 6 2.153 8.821 -10.049 45 HD21 LEU 6 HD21 LEU 6 -1.271 8.732 -11.088 46 HD22 LEU 6 HD22 LEU 6 -1.877 10.103 -10.158 47 HD23 LEU 6 HD23 LEU 6 -1.639 8.542 -9.373 48 H LEU 7 HN LEU 7 0.433 13.181 -6.977 49 HA LEU 7 HA LEU 7 0.090 12.447 -4.142 50 HB2 LEU 7 HB2 LEU 7 2.612 13.374 -5.507 51 HB3 LEU 7 HB1 LEU 7 2.359 13.596 -3.775 52 HG LEU 7 HG LEU 7 1.857 10.890 -4.954 53 HD11 LEU 7 HD11 LEU 7 4.580 12.077 -4.346 54 HD12 LEU 7 HD12 LEU 7 4.024 11.441 -5.895 55 HD13 LEU 7 HD13 LEU 7 4.277 10.349 -4.533 56 HD21 LEU 7 HD21 LEU 7 1.434 11.625 -2.524 57 HD22 LEU 7 HD22 LEU 7 3.189 11.679 -2.356 58 HD23 LEU 7 HD23 LEU 7 2.388 10.159 -2.750 Start of MODEL 5 1 H1 ILE 1 HT1 ILE 1 -3.318 21.702 -2.896 2 H2 ILE 1 HT2 ILE 1 -2.129 21.476 -1.704 3 H3 ILE 1 HT3 ILE 1 -3.226 20.229 -2.062 4 HA ILE 1 HA ILE 1 -1.217 21.312 -3.960 5 HB ILE 1 HB ILE 1 -0.060 20.137 -2.200 6 HG12 ILE 1 HG12 ILE 1 -0.524 18.115 -4.409 7 HG13 ILE 1 HG11 ILE 1 0.454 19.566 -4.628 8 HG21 ILE 1 HG21 ILE 1 -2.053 19.023 -1.236 9 HG22 ILE 1 HG22 ILE 1 -0.735 17.881 -1.491 10 HG23 ILE 1 HG23 ILE 1 -2.094 17.923 -2.613 11 HD11 ILE 1 HD11 ILE 1 0.980 17.673 -2.342 12 HD12 ILE 1 HD12 ILE 1 2.068 18.862 -3.058 13 HD13 ILE 1 HD13 ILE 1 1.673 17.385 -3.937 14 H ASN 2 HN ASN 2 -1.425 20.539 -6.011 15 HA ASN 2 HA ASN 2 -3.809 18.920 -6.583 16 HB2 ASN 2 HB2 ASN 2 -3.023 19.595 -9.016 17 HB3 ASN 2 HB1 ASN 2 -3.897 20.739 -7.999 18 HD21 ASN 2 HD21 ASN 2 -2.768 22.487 -9.251 19 HD22 ASN 2 HD22 ASN 2 -1.165 22.885 -8.856 20 H CYS 3 HN CYS 3 -3.724 16.966 -7.622 21 HA CYS 3 HA CYS 3 -1.197 15.932 -8.626 22 HB2 CYS 3 HB2 CYS 3 -2.558 14.815 -6.174 23 HB3 CYS 3 HB1 CYS 3 -1.459 13.855 -7.165 24 H ASP 4 HN ASP 4 -3.740 14.360 -10.754 25 HA ASP 4 HA ASP 4 -2.584 15.880 -12.034 26 HB2 ASP 4 HB2 ASP 4 -3.419 17.307 -9.822 27 HB3 ASP 4 HB1 ASP 4 -1.682 17.606 -9.852 28 H PHE 5 HN PHE 5 -1.254 14.012 -9.656 29 HA PHE 5 HA PHE 5 1.279 13.817 -10.857 30 HB2 PHE 5 HB2 PHE 5 1.396 16.146 -9.761 31 HB3 PHE 5 HB1 PHE 5 1.458 15.275 -8.229 32 HD1 PHE 5 HD2 PHE 5 3.212 15.948 -11.401 33 HD2 PHE 5 HD1 PHE 5 3.375 13.893 -7.632 34 HE1 PHE 5 HE2 PHE 5 5.630 15.513 -11.743 35 HE2 PHE 5 HE1 PHE 5 5.793 13.458 -7.974 36 HZ PHE 5 HZ PHE 5 6.920 14.268 -10.030 37 H LEU 6 HN LEU 6 -1.055 12.543 -9.224 38 HA LEU 6 HA LEU 6 -1.324 10.670 -7.921 39 HB2 LEU 6 HB2 LEU 6 1.660 10.270 -8.171 40 HB3 LEU 6 HB1 LEU 6 0.422 9.046 -7.886 41 HG LEU 6 HG LEU 6 0.624 10.734 -10.396 42 HD11 LEU 6 HD11 LEU 6 1.443 7.871 -9.826 43 HD12 LEU 6 HD12 LEU 6 2.503 9.199 -10.299 44 HD13 LEU 6 HD13 LEU 6 1.323 8.561 -11.444 45 HD21 LEU 6 HD21 LEU 6 -1.631 10.082 -10.171 46 HD22 LEU 6 HD22 LEU 6 -1.205 8.532 -9.448 47 HD23 LEU 6 HD23 LEU 6 -0.944 8.804 -11.172 48 H LEU 7 HN LEU 7 0.399 13.334 -7.032 49 HA LEU 7 HA LEU 7 0.461 12.456 -4.212 50 HB2 LEU 7 HB2 LEU 7 2.750 12.794 -5.513 51 HB3 LEU 7 HB1 LEU 7 2.429 14.491 -5.157 52 HG LEU 7 HG LEU 7 2.496 12.248 -3.117 53 HD11 LEU 7 HD11 LEU 7 4.706 13.015 -4.146 54 HD12 LEU 7 HD12 LEU 7 4.585 13.158 -2.393 55 HD13 LEU 7 HD13 LEU 7 4.394 14.586 -3.410 56 HD21 LEU 7 HD21 LEU 7 0.970 13.866 -2.302 57 HD22 LEU 7 HD22 LEU 7 1.907 15.206 -2.964 58 HD23 LEU 7 HD23 LEU 7 2.504 14.320 -1.560 Start of MODEL 6 1 H1 ILE 1 HT1 ILE 1 -1.603 20.942 -1.978 2 H2 ILE 1 HT2 ILE 1 -2.540 21.379 -3.325 3 H3 ILE 1 HT3 ILE 1 -1.210 22.332 -2.867 4 HA ILE 1 HA ILE 1 -0.075 21.207 -4.402 5 HB ILE 1 HB ILE 1 -0.414 19.118 -2.234 6 HG12 ILE 1 HG12 ILE 1 1.940 20.906 -2.905 7 HG13 ILE 1 HG11 ILE 1 0.709 21.336 -1.717 8 HG21 ILE 1 HG21 ILE 1 1.345 19.168 -4.696 9 HG22 ILE 1 HG22 ILE 1 0.242 17.893 -4.176 10 HG23 ILE 1 HG23 ILE 1 1.731 18.190 -3.280 11 HD11 ILE 1 HD11 ILE 1 2.782 20.213 -0.765 12 HD12 ILE 1 HD12 ILE 1 2.272 18.746 -1.600 13 HD13 ILE 1 HD13 ILE 1 1.252 19.446 -0.343 14 H ASN 2 HN ASN 2 -1.440 21.081 -6.176 15 HA ASN 2 HA ASN 2 -3.437 19.010 -6.411 16 HB2 ASN 2 HB2 ASN 2 -3.247 19.893 -8.915 17 HB3 ASN 2 HB1 ASN 2 -4.083 20.819 -7.669 18 HD21 ASN 2 HD21 ASN 2 -1.844 21.185 -10.103 19 HD22 ASN 2 HD22 ASN 2 -0.985 22.514 -9.489 20 H CYS 3 HN CYS 3 -3.190 17.017 -7.213 21 HA CYS 3 HA CYS 3 -0.900 16.416 -8.946 22 HB2 CYS 3 HB2 CYS 3 -0.332 14.419 -7.603 23 HB3 CYS 3 HB1 CYS 3 -0.094 15.910 -6.693 24 H ASP 4 HN ASP 4 -3.486 14.431 -10.565 25 HA ASP 4 HA ASP 4 -2.257 15.585 -12.123 26 HB2 ASP 4 HB2 ASP 4 -2.765 17.434 -9.958 27 HB3 ASP 4 HB1 ASP 4 -1.211 17.776 -10.718 28 H PHE 5 HN PHE 5 -0.976 13.966 -9.672 29 HA PHE 5 HA PHE 5 1.584 13.702 -10.795 30 HB2 PHE 5 HB2 PHE 5 2.048 15.938 -10.001 31 HB3 PHE 5 HB1 PHE 5 1.440 15.539 -8.394 32 HD1 PHE 5 HD1 PHE 5 3.967 14.348 -10.901 33 HD2 PHE 5 HD2 PHE 5 2.955 14.852 -6.758 34 HE1 PHE 5 HE1 PHE 5 6.215 13.527 -10.253 35 HE2 PHE 5 HE2 PHE 5 5.204 14.031 -6.109 36 HZ PHE 5 HZ PHE 5 6.834 13.368 -7.858 37 H LEU 6 HN LEU 6 -0.718 12.327 -9.412 38 HA LEU 6 HA LEU 6 -1.044 10.506 -8.048 39 HB2 LEU 6 HB2 LEU 6 1.913 10.328 -8.606 40 HB3 LEU 6 HB1 LEU 6 1.082 9.136 -7.606 41 HG LEU 6 HG LEU 6 -0.525 8.741 -9.472 42 HD11 LEU 6 HD11 LEU 6 1.251 10.795 -10.784 43 HD12 LEU 6 HD12 LEU 6 -0.511 10.743 -10.718 44 HD13 LEU 6 HD13 LEU 6 0.368 9.614 -11.751 45 HD21 LEU 6 HD21 LEU 6 2.422 8.414 -10.122 46 HD22 LEU 6 HD22 LEU 6 1.117 7.573 -10.960 47 HD23 LEU 6 HD23 LEU 6 1.408 7.267 -9.248 48 H LEU 7 HN LEU 7 -0.453 13.176 -6.882 49 HA LEU 7 HA LEU 7 -0.072 12.265 -4.144 50 HB2 LEU 7 HB2 LEU 7 2.170 13.124 -5.443 51 HB3 LEU 7 HB1 LEU 7 1.578 14.633 -4.744 52 HG LEU 7 HG LEU 7 2.013 12.054 -3.209 53 HD11 LEU 7 HD11 LEU 7 3.581 14.650 -3.159 54 HD12 LEU 7 HD12 LEU 7 4.114 13.173 -3.963 55 HD13 LEU 7 HD13 LEU 7 3.922 13.204 -2.210 56 HD21 LEU 7 HD21 LEU 7 0.318 13.215 -2.064 57 HD22 LEU 7 HD22 LEU 7 0.978 14.793 -2.496 58 HD23 LEU 7 HD23 LEU 7 1.784 13.803 -1.279 Start of MODEL 7 1 H1 ILE 1 HT1 ILE 1 -1.350 22.445 -3.243 2 H2 ILE 1 HT2 ILE 1 -1.241 21.262 -2.028 3 H3 ILE 1 HT3 ILE 1 -2.488 21.189 -3.179 4 HA ILE 1 HA ILE 1 -0.075 21.252 -4.576 5 HB ILE 1 HB ILE 1 -0.190 19.251 -2.302 6 HG12 ILE 1 HG12 ILE 1 1.989 21.203 -3.102 7 HG13 ILE 1 HG11 ILE 1 0.776 21.552 -1.869 8 HG21 ILE 1 HG21 ILE 1 1.953 18.410 -3.371 9 HG22 ILE 1 HG22 ILE 1 1.534 19.371 -4.789 10 HG23 ILE 1 HG23 ILE 1 0.482 18.052 -4.276 11 HD11 ILE 1 HD11 ILE 1 1.517 19.687 -0.518 12 HD12 ILE 1 HD12 ILE 1 2.935 20.647 -0.941 13 HD13 ILE 1 HD13 ILE 1 2.606 19.138 -1.793 14 H ASN 2 HN ASN 2 -1.636 21.001 -6.200 15 HA ASN 2 HA ASN 2 -3.460 18.756 -6.173 16 HB2 ASN 2 HB2 ASN 2 -2.866 20.312 -8.655 17 HB3 ASN 2 HB1 ASN 2 -4.405 19.692 -8.061 18 HD21 ASN 2 HD21 ASN 2 -4.107 22.427 -8.886 19 HD22 ASN 2 HD22 ASN 2 -4.277 23.413 -7.515 20 H CYS 3 HN CYS 3 -3.143 16.792 -7.032 21 HA CYS 3 HA CYS 3 -0.892 16.404 -8.898 22 HB2 CYS 3 HB2 CYS 3 -0.314 14.302 -7.725 23 HB3 CYS 3 HB1 CYS 3 -0.102 15.714 -6.690 24 H ASP 4 HN ASP 4 -3.430 14.492 -10.697 25 HA ASP 4 HA ASP 4 -2.164 15.726 -12.163 26 HB2 ASP 4 HB2 ASP 4 -2.698 17.451 -9.909 27 HB3 ASP 4 HB1 ASP 4 -1.116 17.812 -10.599 28 H PHE 5 HN PHE 5 -0.941 14.037 -9.673 29 HA PHE 5 HA PHE 5 1.628 13.751 -10.813 30 HB2 PHE 5 HB2 PHE 5 1.834 16.050 -9.747 31 HB3 PHE 5 HB1 PHE 5 1.682 15.241 -8.187 32 HD1 PHE 5 HD1 PHE 5 3.730 15.446 -11.282 33 HD2 PHE 5 HD2 PHE 5 3.493 13.996 -7.246 34 HE1 PHE 5 HE1 PHE 5 6.135 14.847 -11.356 35 HE2 PHE 5 HE2 PHE 5 5.898 13.398 -7.319 36 HZ PHE 5 HZ PHE 5 7.220 13.823 -9.375 37 H LEU 6 HN LEU 6 -0.813 12.560 -9.243 38 HA LEU 6 HA LEU 6 -1.080 10.516 -8.184 39 HB2 LEU 6 HB2 LEU 6 1.448 10.265 -9.137 40 HB3 LEU 6 HB1 LEU 6 1.753 10.214 -7.401 41 HG LEU 6 HG LEU 6 -0.323 8.509 -8.802 42 HD11 LEU 6 HD11 LEU 6 1.864 7.820 -9.577 43 HD12 LEU 6 HD12 LEU 6 1.325 6.654 -8.368 44 HD13 LEU 6 HD13 LEU 6 2.515 7.885 -7.939 45 HD21 LEU 6 HD21 LEU 6 0.700 8.788 -5.989 46 HD22 LEU 6 HD22 LEU 6 0.107 7.222 -6.545 47 HD23 LEU 6 HD23 LEU 6 -0.962 8.625 -6.556 48 H LEU 7 HN LEU 7 0.590 13.217 -6.906 49 HA LEU 7 HA LEU 7 0.181 12.312 -4.135 50 HB2 LEU 7 HB2 LEU 7 2.322 13.571 -5.257 51 HB3 LEU 7 HB1 LEU 7 1.424 14.944 -4.608 52 HG LEU 7 HG LEU 7 2.195 12.465 -3.040 53 HD11 LEU 7 HD11 LEU 7 4.125 13.916 -3.605 54 HD12 LEU 7 HD12 LEU 7 3.762 13.963 -1.879 55 HD13 LEU 7 HD13 LEU 7 3.271 15.300 -2.921 56 HD21 LEU 7 HD21 LEU 7 0.239 13.286 -2.028 57 HD22 LEU 7 HD22 LEU 7 0.631 14.962 -2.414 58 HD23 LEU 7 HD23 LEU 7 1.511 14.122 -1.137 Start of MODEL 8 1 H1 ILE 1 HT1 ILE 1 -2.364 21.323 -2.640 2 H2 ILE 1 HT2 ILE 1 -0.946 22.187 -2.280 3 H3 ILE 1 HT3 ILE 1 -1.026 20.517 -1.979 4 HA ILE 1 HA ILE 1 -0.778 21.931 -4.551 5 HB ILE 1 HB ILE 1 1.048 20.405 -4.879 6 HG12 ILE 1 HG12 ILE 1 -0.026 18.997 -2.415 7 HG13 ILE 1 HG11 ILE 1 0.010 18.361 -4.061 8 HG21 ILE 1 HG21 ILE 1 2.484 20.981 -3.040 9 HG22 ILE 1 HG22 ILE 1 1.112 21.142 -1.942 10 HG23 ILE 1 HG23 ILE 1 1.350 22.318 -3.235 11 HD11 ILE 1 HD11 ILE 1 2.556 18.705 -3.958 12 HD12 ILE 1 HD12 ILE 1 1.895 17.384 -2.994 13 HD13 ILE 1 HD13 ILE 1 2.342 18.904 -2.220 14 H ASN 2 HN ASN 2 -1.385 20.898 -6.460 15 HA ASN 2 HA ASN 2 -3.387 18.760 -6.117 16 HB2 ASN 2 HB2 ASN 2 -3.842 19.503 -8.611 17 HB3 ASN 2 HB1 ASN 2 -4.480 20.440 -7.262 18 HD21 ASN 2 HD21 ASN 2 -3.080 20.949 -10.161 19 HD22 ASN 2 HD22 ASN 2 -2.171 22.342 -9.826 20 H CYS 3 HN CYS 3 -3.079 16.787 -6.970 21 HA CYS 3 HA CYS 3 -0.885 16.423 -8.914 22 HB2 CYS 3 HB2 CYS 3 -0.308 14.298 -7.763 23 HB3 CYS 3 HB1 CYS 3 -0.038 15.712 -6.745 24 H ASP 4 HN ASP 4 -3.422 14.486 -10.689 25 HA ASP 4 HA ASP 4 -2.123 15.658 -12.175 26 HB2 ASP 4 HB2 ASP 4 -2.652 17.451 -9.971 27 HB3 ASP 4 HB1 ASP 4 -1.066 17.776 -10.668 28 H PHE 5 HN PHE 5 -0.947 13.980 -9.682 29 HA PHE 5 HA PHE 5 1.639 13.679 -10.769 30 HB2 PHE 5 HB2 PHE 5 1.764 15.999 -9.643 31 HB3 PHE 5 HB1 PHE 5 1.729 15.107 -8.122 32 HD1 PHE 5 HD2 PHE 5 3.649 15.768 -11.199 33 HD2 PHE 5 HD1 PHE 5 3.576 13.664 -7.455 34 HE1 PHE 5 HE2 PHE 5 6.066 15.267 -11.435 35 HE2 PHE 5 HE1 PHE 5 5.993 13.162 -7.691 36 HZ PHE 5 HZ PHE 5 7.238 13.964 -9.680 37 H LEU 6 HN LEU 6 -0.810 12.437 -9.335 38 HA LEU 6 HA LEU 6 -1.163 10.478 -8.176 39 HB2 LEU 6 HB2 LEU 6 1.845 10.285 -7.930 40 HB3 LEU 6 HB1 LEU 6 0.670 8.977 -7.777 41 HG LEU 6 HG LEU 6 1.064 10.611 -10.299 42 HD11 LEU 6 HD11 LEU 6 2.157 7.907 -9.478 43 HD12 LEU 6 HD12 LEU 6 3.082 9.340 -9.928 44 HD13 LEU 6 HD13 LEU 6 2.134 8.483 -11.145 45 HD21 LEU 6 HD21 LEU 6 -0.613 8.236 -9.510 46 HD22 LEU 6 HD22 LEU 6 -0.131 8.465 -11.191 47 HD23 LEU 6 HD23 LEU 6 -1.100 9.693 -10.376 48 H LEU 7 HN LEU 7 0.439 13.177 -6.991 49 HA LEU 7 HA LEU 7 0.189 12.242 -4.197 50 HB2 LEU 7 HB2 LEU 7 2.049 14.120 -5.568 51 HB3 LEU 7 HB1 LEU 7 1.577 14.509 -3.913 52 HG LEU 7 HG LEU 7 2.290 12.282 -3.165 53 HD11 LEU 7 HD11 LEU 7 1.905 10.857 -5.000 54 HD12 LEU 7 HD12 LEU 7 3.664 10.960 -4.934 55 HD13 LEU 7 HD13 LEU 7 2.769 11.913 -6.118 56 HD21 LEU 7 HD21 LEU 7 3.954 14.111 -3.211 57 HD22 LEU 7 HD22 LEU 7 4.387 13.674 -4.863 58 HD23 LEU 7 HD23 LEU 7 4.717 12.556 -3.540 Start of MODEL 9 1 H1 ILE 1 HT1 ILE 1 -1.939 22.968 -3.327 2 H2 ILE 1 HT2 ILE 1 -1.106 22.298 -2.007 3 H3 ILE 1 HT3 ILE 1 -2.588 21.633 -2.505 4 HA ILE 1 HA ILE 1 -0.345 21.742 -4.401 5 HB ILE 1 HB ILE 1 0.640 20.738 -2.416 6 HG12 ILE 1 HG12 ILE 1 -0.265 18.487 -4.231 7 HG13 ILE 1 HG11 ILE 1 0.959 19.666 -4.702 8 HG21 ILE 1 HG21 ILE 1 -1.462 20.202 -1.244 9 HG22 ILE 1 HG22 ILE 1 -0.423 18.780 -1.341 10 HG23 ILE 1 HG23 ILE 1 -1.804 18.938 -2.426 11 HD11 ILE 1 HD11 ILE 1 1.812 17.475 -3.664 12 HD12 ILE 1 HD12 ILE 1 1.176 18.085 -2.138 13 HD13 ILE 1 HD13 ILE 1 2.444 18.974 -2.981 14 H ASN 2 HN ASN 2 -0.643 20.134 -6.042 15 HA ASN 2 HA ASN 2 -3.190 18.689 -6.064 16 HB2 ASN 2 HB2 ASN 2 -3.435 19.595 -8.515 17 HB3 ASN 2 HB1 ASN 2 -4.017 20.560 -7.159 18 HD21 ASN 2 HD21 ASN 2 -3.623 22.373 -8.858 19 HD22 ASN 2 HD22 ASN 2 -2.066 23.048 -8.907 20 H CYS 3 HN CYS 3 -3.002 16.747 -7.016 21 HA CYS 3 HA CYS 3 -0.798 16.289 -8.912 22 HB2 CYS 3 HB2 CYS 3 -0.213 14.188 -7.781 23 HB3 CYS 3 HB1 CYS 3 0.010 15.565 -6.703 24 H ASP 4 HN ASP 4 -3.478 14.529 -10.658 25 HA ASP 4 HA ASP 4 -2.227 15.759 -12.139 26 HB2 ASP 4 HB2 ASP 4 -2.609 17.436 -9.818 27 HB3 ASP 4 HB1 ASP 4 -1.043 17.760 -10.559 28 H PHE 5 HN PHE 5 -0.966 13.971 -9.730 29 HA PHE 5 HA PHE 5 1.542 13.618 -10.981 30 HB2 PHE 5 HB2 PHE 5 1.777 15.910 -9.786 31 HB3 PHE 5 HB1 PHE 5 1.849 14.954 -8.305 32 HD1 PHE 5 HD2 PHE 5 3.530 15.731 -11.492 33 HD2 PHE 5 HD1 PHE 5 3.715 13.451 -7.856 34 HE1 PHE 5 HE2 PHE 5 5.912 15.208 -11.940 35 HE2 PHE 5 HE1 PHE 5 6.098 12.928 -8.305 36 HZ PHE 5 HZ PHE 5 7.197 13.807 -10.347 37 H LEU 6 HN LEU 6 -0.882 12.519 -9.282 38 HA LEU 6 HA LEU 6 -1.147 10.417 -8.310 39 HB2 LEU 6 HB2 LEU 6 1.281 10.053 -9.299 40 HB3 LEU 6 HB1 LEU 6 1.751 10.228 -7.607 41 HG LEU 6 HG LEU 6 -0.574 8.459 -8.132 42 HD11 LEU 6 HD11 LEU 6 0.821 7.752 -9.972 43 HD12 LEU 6 HD12 LEU 6 1.005 6.564 -8.682 44 HD13 LEU 6 HD13 LEU 6 2.260 7.771 -8.954 45 HD21 LEU 6 HD21 LEU 6 0.299 7.282 -6.267 46 HD22 LEU 6 HD22 LEU 6 0.632 8.975 -5.903 47 HD23 LEU 6 HD23 LEU 6 1.920 7.934 -6.509 48 H LEU 7 HN LEU 7 0.795 12.963 -6.941 49 HA LEU 7 HA LEU 7 0.235 12.082 -4.204 50 HB2 LEU 7 HB2 LEU 7 1.987 14.203 -5.420 51 HB3 LEU 7 HB1 LEU 7 1.581 14.245 -3.704 52 HG LEU 7 HG LEU 7 3.725 13.016 -4.241 53 HD11 LEU 7 HD11 LEU 7 3.380 11.594 -2.470 54 HD12 LEU 7 HD12 LEU 7 1.866 10.972 -3.129 55 HD13 LEU 7 HD13 LEU 7 1.899 12.538 -2.319 56 HD21 LEU 7 HD21 LEU 7 2.667 12.003 -6.364 57 HD22 LEU 7 HD22 LEU 7 1.892 10.848 -5.280 58 HD23 LEU 7 HD23 LEU 7 3.651 10.926 -5.373 Start of MODEL 10 1 H1 ILE 1 HT1 ILE 1 -2.667 22.187 -3.130 2 H2 ILE 1 HT2 ILE 1 -1.255 23.131 -3.091 3 H3 ILE 1 HT3 ILE 1 -1.506 21.923 -1.923 4 HA ILE 1 HA ILE 1 -0.274 21.710 -4.448 5 HB ILE 1 HB ILE 1 0.543 20.729 -2.338 6 HG12 ILE 1 HG12 ILE 1 -0.210 18.487 -4.225 7 HG13 ILE 1 HG11 ILE 1 1.006 19.697 -4.640 8 HG21 ILE 1 HG21 ILE 1 -1.831 20.182 -1.545 9 HG22 ILE 1 HG22 ILE 1 -0.604 18.956 -1.228 10 HG23 ILE 1 HG23 ILE 1 -1.732 18.749 -2.568 11 HD11 ILE 1 HD11 ILE 1 1.861 17.530 -3.551 12 HD12 ILE 1 HD12 ILE 1 1.137 18.133 -2.060 13 HD13 ILE 1 HD13 ILE 1 2.423 19.047 -2.850 14 H ASN 2 HN ASN 2 -0.584 19.854 -5.916 15 HA ASN 2 HA ASN 2 -3.187 18.586 -5.988 16 HB2 ASN 2 HB2 ASN 2 -2.391 20.591 -8.111 17 HB3 ASN 2 HB1 ASN 2 -3.751 19.476 -8.239 18 HD21 ASN 2 HD21 ASN 2 -3.207 22.631 -7.611 19 HD22 ASN 2 HD22 ASN 2 -4.430 22.935 -6.474 20 H CYS 3 HN CYS 3 -3.058 16.650 -6.973 21 HA CYS 3 HA CYS 3 -0.783 16.150 -8.787 22 HB2 CYS 3 HB2 CYS 3 -1.348 13.740 -7.426 23 HB3 CYS 3 HB1 CYS 3 0.109 14.728 -7.305 24 H ASP 4 HN ASP 4 -3.454 14.675 -10.831 25 HA ASP 4 HA ASP 4 -2.102 15.987 -12.147 26 HB2 ASP 4 HB2 ASP 4 -2.554 17.482 -9.742 27 HB3 ASP 4 HB1 ASP 4 -0.898 17.752 -10.285 28 H PHE 5 HN PHE 5 -0.987 14.091 -9.652 29 HA PHE 5 HA PHE 5 1.470 13.491 -10.876 30 HB2 PHE 5 HB2 PHE 5 1.810 15.890 -9.831 31 HB3 PHE 5 HB1 PHE 5 2.011 14.976 -8.336 32 HD1 PHE 5 HD2 PHE 5 3.378 15.623 -11.696 33 HD2 PHE 5 HD1 PHE 5 3.880 13.439 -8.032 34 HE1 PHE 5 HE2 PHE 5 5.691 15.031 -12.366 35 HE2 PHE 5 HE1 PHE 5 6.194 12.847 -8.701 36 HZ PHE 5 HZ PHE 5 7.099 13.643 -10.869 37 H LEU 6 HN LEU 6 -0.822 12.255 -9.557 38 HA LEU 6 HA LEU 6 -1.271 10.464 -8.191 39 HB2 LEU 6 HB2 LEU 6 1.732 10.289 -8.397 40 HB3 LEU 6 HB1 LEU 6 0.795 9.132 -7.453 41 HG LEU 6 HG LEU 6 -0.582 8.648 -9.475 42 HD11 LEU 6 HD11 LEU 6 -0.432 10.596 -10.795 43 HD12 LEU 6 HD12 LEU 6 0.568 9.436 -11.669 44 HD13 LEU 6 HD13 LEU 6 1.324 10.665 -10.654 45 HD21 LEU 6 HD21 LEU 6 1.266 7.476 -10.739 46 HD22 LEU 6 HD22 LEU 6 1.275 7.171 -9.002 47 HD23 LEU 6 HD23 LEU 6 2.423 8.311 -9.704 48 H LEU 7 HN LEU 7 0.648 13.078 -7.146 49 HA LEU 7 HA LEU 7 0.740 12.323 -4.352 50 HB2 LEU 7 HB2 LEU 7 2.325 13.925 -5.739 51 HB3 LEU 7 HB1 LEU 7 1.137 15.140 -5.267 52 HG LEU 7 HG LEU 7 2.888 15.070 -3.581 53 HD11 LEU 7 HD11 LEU 7 0.545 13.549 -2.428 54 HD12 LEU 7 HD12 LEU 7 0.405 15.232 -2.934 55 HD13 LEU 7 HD13 LEU 7 1.529 14.789 -1.649 56 HD21 LEU 7 HD21 LEU 7 2.295 12.321 -2.685 57 HD22 LEU 7 HD22 LEU 7 3.845 13.148 -2.822 58 HD23 LEU 7 HD23 LEU 7 3.108 12.416 -4.247