*HEADER UNKNOWN FUNCTION 01-AUG-13 SMS21038 *TITLE STRUCTURE OF AIP-III_DL7 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-III_DL7; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS AUTOINDUCING PEPTIDE DL7, 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# )) 3.3 0.7 0.7 assign (resid 1 and name HA ) (resid 1 and (name HG11 or name HG12 )) 3.0 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HG12 or name HG11 )) 3.2 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HG2# or name HD1# )) 3.3 0.7 0.7 assign (resid 1 and name HB ) (resid 1 and (name HD1# or name HG2# )) 2.8 0.6 0.6 assign (resid 1 and name HB ) (resid 1 and (name HG11 or name HG12 )) 2.6 0.5 0.5 assign (resid 1 and name HB ) (resid 1 and (name HG2# or name HD1# )) 2.4 0.5 0.5 assign (resid 1 and (name HD1# or name HG2# )) (resid 1 and (name HG11 or name HG12 )) 1.9 0.4 0.4 assign (resid 1 and (name HG11 or name HG12 )) (resid 1 and (name HG2# or name HD1# )) 3.6 1.3 0.7 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 ) 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 HG2# or name HD1# )) (resid 6 and name HG ) 3.7 0.7 0.7 assign (resid 1 and name HB ) (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 )) 3.0 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and (name HB2 or name HB1 )) 3.1 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and name HN ) 3.4 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 HN ) 3.6 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 HN ) 3.4 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 HB2 or name HB1 )) (resid 3 and name HN ) 3.5 0.7 0.7 assign (resid 2 and name HN ) (resid 3 and name HN ) 3.9 0.8 0.8 assign (resid 3 and name HA ) (resid 3 and (name HB1 or name HB2 )) 2.9 0.6 0.6 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 ) 3.3 0.7 0.7 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 ) 3.3 0.7 0.7 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.8 0.6 0.6 assign (resid 3 and name HN ) (resid 4 and name HN ) 3.7 0.7 0.7 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.5 0.5 0.5 assign (resid 4 and name HA ) (resid 4 and name HN ) 3.8 0.8 0.8 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 HD# ) 2.9 0.6 1.1 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 4 and name HB# ) (resid 5 and name HD# ) 3.7 0.7 0.7 assign (resid 4 and name HB# ) (resid 5 and name HN ) 3.4 0.7 0.7 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.3 0.7 0.7 assign (resid 5 and name HA ) (resid 5 and name HB# ) 2.8 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and name HD# ) 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 HB# ) (resid 5 and name HD# ) 2.7 0.5 0.5 assign (resid 5 and name HB# ) (resid 5 and name HE# ) 3.5 0.7 0.7 assign (resid 5 and name HB# ) (resid 5 and name HN ) 3.3 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 HA ) (resid 6 and name HN ) 2.5 0.5 0.5 assign (resid 5 and name HB# ) (resid 6 and name HN ) 3.1 0.6 0.6 assign (resid 5 and name HD# ) (resid 6 and name HB# ) 3.8 0.8 0.8 assign (resid 5 and name HD# ) (resid 6 and name HG ) 4.2 0.8 0.8 assign (resid 5 and name HD# ) (resid 6 and name HN ) 3.7 0.7 0.7 assign (resid 5 and name HE# ) (resid 6 and (name HD1# or name HD2# )) 4.9 1.0 1.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.5 0.7 0.7 assign (resid 6 and name HA ) (resid 6 and name HB# ) 2.2 0.4 0.4 assign (resid 6 and name HA ) (resid 6 and (name HD1# or name HD2# )) 2.0 0.4 0.7 assign (resid 6 and name HA ) (resid 6 and (name HD2# or name HD1# )) 2.0 0.4 0.7 assign (resid 6 and name HA ) (resid 6 and name HG ) 3.6 0.7 0.7 assign (resid 6 and name HA ) (resid 6 and name HN ) 2.6 0.5 0.5 assign (resid 6 and name HB# ) (resid 6 and (name HD1# or name HD2# )) 2.0 0.4 0.4 assign (resid 6 and name HB# ) (resid 6 and (name HD2# or name HD1# )) 2.0 0.4 0.4 assign (resid 6 and name HB# ) (resid 6 and name HG ) 2.6 0.5 0.5 assign (resid 6 and name HB# ) (resid 6 and name HN ) 3.2 0.6 0.6 assign (resid 6 and (name HD1# or name HD2# )) (resid 6 and name HG ) 1.9 0.4 0.4 assign (resid 6 and (name HD2# or name HD1# )) (resid 6 and name HG ) 1.9 0.4 0.4 assign (resid 6 and name HA ) (resid 7 and name HN ) 2.7 0.5 0.5 assign (resid 6 and (name HD1# or name HD2# )) (resid 7 and name HA ) 2.0 0.4 0.4 assign (resid 6 and name HN ) (resid 7 and name HN ) 4.3 0.9 0.9 assign (resid 7 and name HA ) (resid 7 and name HB# ) 2.1 0.4 0.4 assign (resid 7 and name HA ) (resid 7 and (name HD1# or name HD2# )) 2.0 0.4 0.4 assign (resid 7 and name HA ) (resid 7 and (name HD2# or name HD1# )) 2.0 0.4 0.4 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 HD1# or name HD2# )) 2.0 0.4 0.4 assign (resid 7 and name HB# ) (resid 7 and (name HD2# or name HD1# )) 2.0 0.4 0.4 assign (resid 7 and name HB# ) (resid 7 and name HN ) 2.9 0.6 0.6 assign (resid 7 and name HG ) (resid 7 and name HN ) 3.5 0.7 0.7 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ILE 1 HT1 ILE 1 -10.234 -9.257 4.348 2 H2 ILE 1 HT2 ILE 1 -9.209 -7.977 4.792 3 H3 ILE 1 HT3 ILE 1 -8.602 -9.561 4.694 4 HA ILE 1 HA ILE 1 -9.414 -9.408 2.239 5 HB ILE 1 HB ILE 1 -9.291 -7.164 1.348 6 HG12 ILE 1 HG12 ILE 1 -8.544 -6.402 4.188 7 HG13 ILE 1 HG11 ILE 1 -7.546 -6.233 2.742 8 HG21 ILE 1 HG21 ILE 1 -11.257 -6.199 2.331 9 HG22 ILE 1 HG22 ILE 1 -10.952 -6.997 3.875 10 HG23 ILE 1 HG23 ILE 1 -11.433 -7.949 2.471 11 HD11 ILE 1 HD11 ILE 1 -10.047 -4.700 3.467 12 HD12 ILE 1 HD12 ILE 1 -9.411 -4.729 1.822 13 HD13 ILE 1 HD13 ILE 1 -8.438 -4.061 3.134 14 H ASN 2 HN ASN 2 -7.661 -9.886 1.019 15 HA ASN 2 HA ASN 2 -5.074 -8.716 1.473 16 HB2 ASN 2 HB2 ASN 2 -5.652 -11.519 2.415 17 HB3 ASN 2 HB1 ASN 2 -4.027 -11.010 1.957 18 HD21 ASN 2 HD21 ASN 2 -4.103 -8.321 2.958 19 HD22 ASN 2 HD22 ASN 2 -4.209 -8.391 4.650 20 H CYS 3 HN CYS 3 -4.186 -8.579 -0.477 21 HA CYS 3 HA CYS 3 -4.467 -10.824 -2.353 22 HB2 CYS 3 HB2 CYS 3 -4.775 -8.054 -3.434 23 HB3 CYS 3 HB1 CYS 3 -5.378 -9.583 -4.075 24 H ASP 4 HN ASP 4 -0.909 -9.614 -2.109 25 HA ASP 4 HA ASP 4 -2.949 -10.978 -0.547 26 HB2 ASP 4 HB2 ASP 4 -0.983 -11.390 1.011 27 HB3 ASP 4 HB1 ASP 4 -0.839 -12.078 -0.605 28 H PHE 5 HN PHE 5 -2.653 -7.909 -0.979 29 HA PHE 5 HA PHE 5 -3.305 -7.236 1.793 30 HB2 PHE 5 HB2 PHE 5 -1.845 -5.125 1.499 31 HB3 PHE 5 HB1 PHE 5 -1.029 -6.642 1.878 32 HD1 PHE 5 HD2 PHE 5 0.255 -7.850 0.176 33 HD2 PHE 5 HD1 PHE 5 -1.696 -4.131 -0.726 34 HE1 PHE 5 HE2 PHE 5 1.572 -7.667 -1.917 35 HE2 PHE 5 HE1 PHE 5 -0.379 -3.947 -2.819 36 HZ PHE 5 HZ PHE 5 1.256 -5.716 -3.415 37 H LEU 6 HN LEU 6 -5.046 -5.964 1.858 38 HA LEU 6 HA LEU 6 -6.836 -4.719 1.122 39 HB2 LEU 6 HB2 LEU 6 -5.377 -2.855 1.248 40 HB3 LEU 6 HB1 LEU 6 -4.496 -3.347 -0.199 41 HG LEU 6 HG LEU 6 -6.379 -2.845 -1.611 42 HD11 LEU 6 HD11 LEU 6 -8.284 -3.548 -0.447 43 HD12 LEU 6 HD12 LEU 6 -8.441 -1.793 -0.377 44 HD13 LEU 6 HD13 LEU 6 -7.829 -2.681 1.019 45 HD21 LEU 6 HD21 LEU 6 -5.064 -0.890 -1.045 46 HD22 LEU 6 HD22 LEU 6 -5.918 -0.703 0.487 47 HD23 LEU 6 HD23 LEU 6 -6.764 -0.417 -1.034 48 H DLE 7 HN DLE 7 -8.205 -5.899 -0.089 49 HA DLE 7 HA DLE 7 -8.660 -5.480 -2.746 50 HB2 DLE 7 HB2 DLE 7 -9.584 -7.969 -2.631 51 HB3 DLE 7 HB1 DLE 7 -9.295 -7.740 -0.905 52 HG DLE 7 HG DLE 7 -10.525 -5.436 -1.332 53 HD11 DLE 7 HD11 DLE 7 -11.855 -7.179 -3.414 54 HD12 DLE 7 HD12 DLE 7 -10.613 -6.000 -3.837 55 HD13 DLE 7 HD13 DLE 7 -12.121 -5.464 -3.097 56 HD21 DLE 7 HD21 DLE 7 -11.955 -8.111 -1.200 57 HD22 DLE 7 HD22 DLE 7 -12.666 -6.557 -0.761 58 HD23 DLE 7 HD23 DLE 7 -11.320 -7.209 0.176 Start of MODEL 2 1 H1 ILE 1 HT1 ILE 1 -9.828 -8.959 4.265 2 H2 ILE 1 HT2 ILE 1 -8.209 -8.473 4.428 3 H3 ILE 1 HT3 ILE 1 -8.583 -9.966 3.709 4 HA ILE 1 HA ILE 1 -9.708 -8.799 1.887 5 HB ILE 1 HB ILE 1 -9.309 -6.353 1.707 6 HG12 ILE 1 HG12 ILE 1 -8.360 -6.580 4.578 7 HG13 ILE 1 HG11 ILE 1 -7.279 -6.373 3.199 8 HG21 ILE 1 HG21 ILE 1 -10.837 -5.718 3.668 9 HG22 ILE 1 HG22 ILE 1 -10.771 -7.420 4.128 10 HG23 ILE 1 HG23 ILE 1 -11.447 -6.953 2.567 11 HD11 ILE 1 HD11 ILE 1 -9.511 -4.471 3.979 12 HD12 ILE 1 HD12 ILE 1 -8.411 -4.265 2.616 13 HD13 ILE 1 HD13 ILE 1 -7.791 -4.202 4.266 14 H ASN 2 HN ASN 2 -6.894 -9.558 3.306 15 HA ASN 2 HA ASN 2 -4.877 -8.389 1.743 16 HB2 ASN 2 HB2 ASN 2 -3.675 -10.637 2.274 17 HB3 ASN 2 HB1 ASN 2 -4.095 -9.559 3.604 18 HD21 ASN 2 HD21 ASN 2 -6.837 -11.077 2.165 19 HD22 ASN 2 HD22 ASN 2 -7.059 -12.279 3.341 20 H CYS 3 HN CYS 3 -4.197 -8.700 -0.293 21 HA CYS 3 HA CYS 3 -4.831 -11.150 -1.729 22 HB2 CYS 3 HB2 CYS 3 -5.778 -9.718 -3.653 23 HB3 CYS 3 HB1 CYS 3 -6.835 -10.038 -2.278 24 H ASP 4 HN ASP 4 -1.427 -9.820 -2.487 25 HA ASP 4 HA ASP 4 -3.027 -11.080 -0.397 26 HB2 ASP 4 HB2 ASP 4 -0.914 -11.719 0.582 27 HB3 ASP 4 HB1 ASP 4 -0.842 -12.044 -1.150 28 H PHE 5 HN PHE 5 -2.836 -8.052 -1.096 29 HA PHE 5 HA PHE 5 -2.883 -7.179 1.683 30 HB2 PHE 5 HB2 PHE 5 -1.325 -5.290 1.233 31 HB3 PHE 5 HB1 PHE 5 -0.534 -6.864 1.146 32 HD1 PHE 5 HD1 PHE 5 -0.196 -7.943 -1.133 33 HD2 PHE 5 HD2 PHE 5 -1.384 -3.843 -0.648 34 HE1 PHE 5 HE1 PHE 5 0.502 -7.464 -3.464 35 HE2 PHE 5 HE2 PHE 5 -0.686 -3.365 -2.979 36 HZ PHE 5 HZ PHE 5 0.258 -5.176 -4.387 37 H LEU 6 HN LEU 6 -4.647 -5.975 1.896 38 HA LEU 6 HA LEU 6 -6.458 -4.656 1.382 39 HB2 LEU 6 HB2 LEU 6 -4.978 -2.820 1.315 40 HB3 LEU 6 HB1 LEU 6 -4.240 -3.362 -0.194 41 HG LEU 6 HG LEU 6 -6.240 -2.848 -1.441 42 HD11 LEU 6 HD11 LEU 6 -8.060 -3.437 -0.111 43 HD12 LEU 6 HD12 LEU 6 -8.126 -1.677 -0.015 44 HD13 LEU 6 HD13 LEU 6 -7.421 -2.607 1.308 45 HD21 LEU 6 HD21 LEU 6 -6.397 -0.429 -1.079 46 HD22 LEU 6 HD22 LEU 6 -4.722 -0.948 -0.882 47 HD23 LEU 6 HD23 LEU 6 -5.712 -0.605 0.537 48 H DLE 7 HN DLE 7 -8.023 -5.745 0.348 49 HA DLE 7 HA DLE 7 -8.225 -5.510 -2.522 50 HB2 DLE 7 HB2 DLE 7 -10.046 -7.061 -0.676 51 HB3 DLE 7 HB1 DLE 7 -10.163 -5.315 -0.901 52 HG DLE 7 HG DLE 7 -10.090 -7.065 -3.331 53 HD11 DLE 7 HD11 DLE 7 -12.541 -6.586 -1.606 54 HD12 DLE 7 HD12 DLE 7 -11.758 -8.142 -1.878 55 HD13 DLE 7 HD13 DLE 7 -12.552 -7.311 -3.215 56 HD21 DLE 7 HD21 DLE 7 -10.050 -4.612 -3.543 57 HD22 DLE 7 HD22 DLE 7 -11.527 -4.495 -2.586 58 HD23 DLE 7 HD23 DLE 7 -11.565 -5.258 -4.176 Start of MODEL 3 1 H1 ILE 1 HT1 ILE 1 -9.609 -8.558 4.333 2 H2 ILE 1 HT2 ILE 1 -8.136 -9.348 4.028 3 H3 ILE 1 HT3 ILE 1 -9.600 -10.050 3.526 4 HA ILE 1 HA ILE 1 -9.585 -8.954 1.617 5 HB ILE 1 HB ILE 1 -9.311 -6.467 1.589 6 HG12 ILE 1 HG12 ILE 1 -8.986 -6.772 4.590 7 HG13 ILE 1 HG11 ILE 1 -7.642 -6.457 3.490 8 HG21 ILE 1 HG21 ILE 1 -11.256 -6.043 3.217 9 HG22 ILE 1 HG22 ILE 1 -11.166 -7.763 3.593 10 HG23 ILE 1 HG23 ILE 1 -11.532 -7.238 1.950 11 HD11 ILE 1 HD11 ILE 1 -10.101 -4.702 3.758 12 HD12 ILE 1 HD12 ILE 1 -8.694 -4.378 2.747 13 HD13 ILE 1 HD13 ILE 1 -8.538 -4.366 4.503 14 H ASN 2 HN ASN 2 -7.345 -10.386 2.366 15 HA ASN 2 HA ASN 2 -5.014 -8.757 1.651 16 HB2 ASN 2 HB2 ASN 2 -3.785 -10.935 2.127 17 HB3 ASN 2 HB1 ASN 2 -4.596 -10.187 3.503 18 HD21 ASN 2 HD21 ASN 2 -6.853 -11.528 1.308 19 HD22 ASN 2 HD22 ASN 2 -7.136 -12.985 2.132 20 H CYS 3 HN CYS 3 -4.143 -8.766 -0.325 21 HA CYS 3 HA CYS 3 -4.455 -11.050 -2.097 22 HB2 CYS 3 HB2 CYS 3 -5.320 -9.494 -3.941 23 HB3 CYS 3 HB1 CYS 3 -6.479 -9.981 -2.704 24 H ASP 4 HN ASP 4 -1.103 -9.403 -2.337 25 HA ASP 4 HA ASP 4 -2.774 -10.974 -0.541 26 HB2 ASP 4 HB2 ASP 4 0.164 -10.258 -0.513 27 HB3 ASP 4 HB1 ASP 4 -0.618 -11.226 0.736 28 H PHE 5 HN PHE 5 -2.692 -7.843 -1.004 29 HA PHE 5 HA PHE 5 -3.298 -7.230 1.776 30 HB2 PHE 5 HB2 PHE 5 -1.769 -5.318 1.886 31 HB3 PHE 5 HB1 PHE 5 -0.869 -6.816 1.640 32 HD1 PHE 5 HD1 PHE 5 -0.073 -7.421 -0.676 33 HD2 PHE 5 HD2 PHE 5 -1.734 -3.572 0.261 34 HE1 PHE 5 HE1 PHE 5 0.908 -6.491 -2.755 35 HE2 PHE 5 HE2 PHE 5 -0.754 -2.642 -1.818 36 HZ PHE 5 HZ PHE 5 0.568 -4.102 -3.326 37 H LEU 6 HN LEU 6 -4.977 -5.870 1.875 38 HA LEU 6 HA LEU 6 -6.711 -4.538 1.167 39 HB2 LEU 6 HB2 LEU 6 -4.552 -3.033 1.028 40 HB3 LEU 6 HB1 LEU 6 -4.848 -3.135 -0.708 41 HG LEU 6 HG LEU 6 -6.781 -2.142 1.406 42 HD11 LEU 6 HD11 LEU 6 -5.470 -0.780 -0.969 43 HD12 LEU 6 HD12 LEU 6 -5.025 -0.540 0.721 44 HD13 LEU 6 HD13 LEU 6 -6.612 -0.029 0.147 45 HD21 LEU 6 HD21 LEU 6 -7.127 -2.768 -1.533 46 HD22 LEU 6 HD22 LEU 6 -8.180 -1.629 -0.694 47 HD23 LEU 6 HD23 LEU 6 -8.117 -3.313 -0.178 48 H DLE 7 HN DLE 7 -8.079 -5.833 0.032 49 HA DLE 7 HA DLE 7 -8.082 -5.544 -2.849 50 HB2 DLE 7 HB2 DLE 7 -10.175 -7.029 -2.585 51 HB3 DLE 7 HB1 DLE 7 -9.952 -6.797 -0.851 52 HG DLE 7 HG DLE 7 -9.739 -4.248 -1.561 53 HD11 DLE 7 HD11 DLE 7 -9.881 -4.713 -3.980 54 HD12 DLE 7 HD12 DLE 7 -11.249 -3.736 -3.448 55 HD13 DLE 7 HD13 DLE 7 -11.461 -5.461 -3.746 56 HD21 DLE 7 HD21 DLE 7 -12.239 -4.069 -1.253 57 HD22 DLE 7 HD22 DLE 7 -11.436 -5.056 -0.031 58 HD23 DLE 7 HD23 DLE 7 -12.320 -5.828 -1.346 Start of MODEL 4 1 H1 ILE 1 HT1 ILE 1 -8.924 -7.651 4.663 2 H2 ILE 1 HT2 ILE 1 -8.457 -9.203 5.171 3 H3 ILE 1 HT3 ILE 1 -10.088 -8.872 4.832 4 HA ILE 1 HA ILE 1 -9.255 -10.079 2.995 5 HB ILE 1 HB ILE 1 -9.506 -8.409 1.192 6 HG12 ILE 1 HG12 ILE 1 -9.375 -6.376 3.443 7 HG13 ILE 1 HG11 ILE 1 -8.087 -6.658 2.270 8 HG21 ILE 1 HG21 ILE 1 -11.294 -8.028 3.610 9 HG22 ILE 1 HG22 ILE 1 -11.541 -9.152 2.273 10 HG23 ILE 1 HG23 ILE 1 -11.676 -7.414 2.002 11 HD11 ILE 1 HD11 ILE 1 -9.468 -4.748 1.575 12 HD12 ILE 1 HD12 ILE 1 -10.910 -5.762 1.620 13 HD13 ILE 1 HD13 ILE 1 -9.644 -6.081 0.434 14 H ASN 2 HN ASN 2 -7.616 -10.450 1.435 15 HA ASN 2 HA ASN 2 -5.142 -8.911 1.619 16 HB2 ASN 2 HB2 ASN 2 -3.809 -11.008 1.979 17 HB3 ASN 2 HB1 ASN 2 -4.773 -10.518 3.372 18 HD21 ASN 2 HD21 ASN 2 -6.983 -11.626 1.147 19 HD22 ASN 2 HD22 ASN 2 -7.081 -13.248 1.639 20 H CYS 3 HN CYS 3 -4.217 -8.742 -0.328 21 HA CYS 3 HA CYS 3 -4.615 -10.852 -2.323 22 HB2 CYS 3 HB2 CYS 3 -5.209 -9.110 -4.036 23 HB3 CYS 3 HB1 CYS 3 -6.452 -9.378 -2.814 24 H ASP 4 HN ASP 4 -1.071 -9.492 -2.219 25 HA ASP 4 HA ASP 4 -2.964 -10.921 -0.529 26 HB2 ASP 4 HB2 ASP 4 -0.004 -10.378 -0.197 27 HB3 ASP 4 HB1 ASP 4 -0.972 -11.412 0.853 28 H PHE 5 HN PHE 5 -2.847 -7.862 -0.991 29 HA PHE 5 HA PHE 5 -3.392 -7.181 1.788 30 HB2 PHE 5 HB2 PHE 5 -1.906 -5.181 1.700 31 HB3 PHE 5 HB1 PHE 5 -1.016 -6.704 1.673 32 HD1 PHE 5 HD1 PHE 5 -0.208 -7.621 -0.546 33 HD2 PHE 5 HD2 PHE 5 -1.768 -3.643 -0.109 34 HE1 PHE 5 HE1 PHE 5 0.839 -6.975 -2.700 35 HE2 PHE 5 HE2 PHE 5 -0.721 -2.996 -2.262 36 HZ PHE 5 HZ PHE 5 0.583 -4.662 -3.557 37 H LEU 6 HN LEU 6 -5.199 -6.018 1.815 38 HA LEU 6 HA LEU 6 -7.024 -4.847 1.021 39 HB2 LEU 6 HB2 LEU 6 -5.688 -2.954 1.553 40 HB3 LEU 6 HB1 LEU 6 -4.668 -3.183 0.132 41 HG LEU 6 HG LEU 6 -6.447 -2.559 -1.352 42 HD11 LEU 6 HD11 LEU 6 -8.141 -2.871 1.120 43 HD12 LEU 6 HD12 LEU 6 -8.373 -3.588 -0.475 44 HD13 LEU 6 HD13 LEU 6 -8.693 -1.872 -0.224 45 HD21 LEU 6 HD21 LEU 6 -5.331 -0.652 -0.330 46 HD22 LEU 6 HD22 LEU 6 -6.380 -0.753 1.084 47 HD23 LEU 6 HD23 LEU 6 -7.050 -0.284 -0.478 48 H DLE 7 HN DLE 7 -8.076 -6.098 -0.458 49 HA DLE 7 HA DLE 7 -8.462 -5.301 -3.030 50 HB2 DLE 7 HB2 DLE 7 -8.457 -8.246 -2.474 51 HB3 DLE 7 HB1 DLE 7 -9.599 -7.203 -1.625 52 HG DLE 7 HG DLE 7 -9.322 -6.886 -4.588 53 HD11 DLE 7 HD11 DLE 7 -9.519 -9.309 -4.324 54 HD12 DLE 7 HD12 DLE 7 -11.051 -8.655 -4.904 55 HD13 DLE 7 HD13 DLE 7 -10.869 -9.101 -3.208 56 HD21 DLE 7 HD21 DLE 7 -10.750 -5.375 -3.244 57 HD22 DLE 7 HD22 DLE 7 -11.657 -6.767 -2.651 58 HD23 DLE 7 HD23 DLE 7 -11.718 -6.340 -4.361 Start of MODEL 5 1 H1 ILE 1 HT1 ILE 1 -9.906 -8.181 4.662 2 H2 ILE 1 HT2 ILE 1 -8.588 -9.235 4.856 3 H3 ILE 1 HT3 ILE 1 -10.068 -9.821 4.264 4 HA ILE 1 HA ILE 1 -9.486 -9.378 2.192 5 HB ILE 1 HB ILE 1 -9.135 -7.091 1.482 6 HG12 ILE 1 HG12 ILE 1 -8.547 -6.583 4.415 7 HG13 ILE 1 HG11 ILE 1 -7.422 -6.418 3.066 8 HG21 ILE 1 HG21 ILE 1 -11.094 -6.062 2.403 9 HG22 ILE 1 HG22 ILE 1 -10.942 -6.967 3.908 10 HG23 ILE 1 HG23 ILE 1 -11.398 -7.799 2.422 11 HD11 ILE 1 HD11 ILE 1 -8.170 -4.203 3.550 12 HD12 ILE 1 HD12 ILE 1 -9.851 -4.723 3.675 13 HD13 ILE 1 HD13 ILE 1 -9.050 -4.697 2.103 14 H ASN 2 HN ASN 2 -7.638 -9.320 0.809 15 HA ASN 2 HA ASN 2 -5.064 -8.536 1.414 16 HB2 ASN 2 HB2 ASN 2 -5.866 -10.916 2.896 17 HB3 ASN 2 HB1 ASN 2 -4.443 -11.198 1.894 18 HD21 ASN 2 HD21 ASN 2 -5.181 -7.985 3.186 19 HD22 ASN 2 HD22 ASN 2 -3.889 -7.942 4.287 20 H CYS 3 HN CYS 3 -4.222 -8.477 -0.559 21 HA CYS 3 HA CYS 3 -4.476 -10.835 -2.298 22 HB2 CYS 3 HB2 CYS 3 -4.798 -8.116 -3.510 23 HB3 CYS 3 HB1 CYS 3 -5.358 -9.679 -4.104 24 H ASP 4 HN ASP 4 -0.918 -9.656 -2.137 25 HA ASP 4 HA ASP 4 -2.972 -10.969 -0.544 26 HB2 ASP 4 HB2 ASP 4 -1.157 -11.711 0.855 27 HB3 ASP 4 HB1 ASP 4 -0.671 -11.923 -0.825 28 H PHE 5 HN PHE 5 -2.658 -7.923 -1.002 29 HA PHE 5 HA PHE 5 -3.215 -7.212 1.782 30 HB2 PHE 5 HB2 PHE 5 -1.750 -5.165 1.535 31 HB3 PHE 5 HB1 PHE 5 -0.880 -6.693 1.675 32 HD1 PHE 5 HD1 PHE 5 -0.031 -7.829 -0.421 33 HD2 PHE 5 HD2 PHE 5 -1.569 -3.818 -0.420 34 HE1 PHE 5 HE1 PHE 5 1.065 -7.408 -2.605 35 HE2 PHE 5 HE2 PHE 5 -0.473 -3.398 -2.604 36 HZ PHE 5 HZ PHE 5 0.844 -5.193 -3.697 37 H LEU 6 HN LEU 6 -5.001 -6.016 1.855 38 HA LEU 6 HA LEU 6 -6.813 -4.783 1.154 39 HB2 LEU 6 HB2 LEU 6 -5.381 -2.900 1.306 40 HB3 LEU 6 HB1 LEU 6 -4.504 -3.350 -0.158 41 HG LEU 6 HG LEU 6 -6.409 -2.852 -1.545 42 HD11 LEU 6 HD11 LEU 6 -7.836 -2.740 1.102 43 HD12 LEU 6 HD12 LEU 6 -8.287 -3.611 -0.364 44 HD13 LEU 6 HD13 LEU 6 -8.477 -1.859 -0.286 45 HD21 LEU 6 HD21 LEU 6 -5.035 -0.919 -0.774 46 HD22 LEU 6 HD22 LEU 6 -6.154 -0.688 0.569 47 HD23 LEU 6 HD23 LEU 6 -6.709 -0.463 -1.089 48 H DLE 7 HN DLE 7 -8.172 -5.959 -0.071 49 HA DLE 7 HA DLE 7 -8.638 -5.514 -2.725 50 HB2 DLE 7 HB2 DLE 7 -9.494 -8.053 -2.604 51 HB3 DLE 7 HB1 DLE 7 -9.268 -7.759 -0.879 52 HG DLE 7 HG DLE 7 -11.530 -7.125 -1.427 53 HD11 DLE 7 HD11 DLE 7 -11.530 -5.000 -0.482 54 HD12 DLE 7 HD12 DLE 7 -10.153 -4.461 -1.442 55 HD13 DLE 7 HD13 DLE 7 -9.903 -5.539 -0.068 56 HD21 DLE 7 HD21 DLE 7 -10.599 -6.658 -3.937 57 HD22 DLE 7 HD22 DLE 7 -10.736 -5.003 -3.344 58 HD23 DLE 7 HD23 DLE 7 -12.151 -6.055 -3.354 Start of MODEL 6 1 H1 ILE 1 HT1 ILE 1 -8.889 -9.908 4.787 2 H2 ILE 1 HT2 ILE 1 -10.403 -9.175 4.537 3 H3 ILE 1 HT3 ILE 1 -9.054 -8.227 4.947 4 HA ILE 1 HA ILE 1 -9.530 -9.682 2.408 5 HB ILE 1 HB ILE 1 -9.326 -7.404 1.453 6 HG12 ILE 1 HG12 ILE 1 -9.268 -6.499 4.349 7 HG13 ILE 1 HG11 ILE 1 -7.859 -6.522 3.288 8 HG21 ILE 1 HG21 ILE 1 -11.562 -8.124 1.929 9 HG22 ILE 1 HG22 ILE 1 -11.438 -6.471 2.531 10 HG23 ILE 1 HG23 ILE 1 -11.359 -7.827 3.656 11 HD11 ILE 1 HD11 ILE 1 -8.901 -4.278 3.353 12 HD12 ILE 1 HD12 ILE 1 -10.414 -4.973 2.769 13 HD13 ILE 1 HD13 ILE 1 -8.983 -4.980 1.737 14 H ASN 2 HN ASN 2 -7.788 -9.734 0.944 15 HA ASN 2 HA ASN 2 -5.246 -8.606 1.392 16 HB2 ASN 2 HB2 ASN 2 -4.059 -10.794 1.952 17 HB3 ASN 2 HB1 ASN 2 -4.949 -10.028 3.267 18 HD21 ASN 2 HD21 ASN 2 -7.208 -11.258 1.095 19 HD22 ASN 2 HD22 ASN 2 -7.498 -12.753 1.847 20 H CYS 3 HN CYS 3 -4.090 -8.732 -0.451 21 HA CYS 3 HA CYS 3 -4.337 -10.977 -2.259 22 HB2 CYS 3 HB2 CYS 3 -5.015 -9.417 -4.174 23 HB3 CYS 3 HB1 CYS 3 -6.284 -9.871 -3.036 24 H ASP 4 HN ASP 4 -0.947 -9.408 -2.215 25 HA ASP 4 HA ASP 4 -2.804 -10.959 -0.590 26 HB2 ASP 4 HB2 ASP 4 -0.418 -11.663 -1.002 27 HB3 ASP 4 HB1 ASP 4 0.088 -10.295 -0.011 28 H PHE 5 HN PHE 5 -2.649 -7.845 -0.978 29 HA PHE 5 HA PHE 5 -3.369 -7.264 1.783 30 HB2 PHE 5 HB2 PHE 5 -1.854 -5.311 1.914 31 HB3 PHE 5 HB1 PHE 5 -0.964 -6.830 1.800 32 HD1 PHE 5 HD1 PHE 5 -0.057 -7.564 -0.447 33 HD2 PHE 5 HD2 PHE 5 -1.648 -3.634 0.237 34 HE1 PHE 5 HE1 PHE 5 1.078 -6.748 -2.495 35 HE2 PHE 5 HE2 PHE 5 -0.514 -2.818 -1.811 36 HZ PHE 5 HZ PHE 5 0.850 -4.375 -3.178 37 H LEU 6 HN LEU 6 -5.034 -5.879 1.847 38 HA LEU 6 HA LEU 6 -6.778 -4.599 1.052 39 HB2 LEU 6 HB2 LEU 6 -4.663 -3.040 1.176 40 HB3 LEU 6 HB1 LEU 6 -4.799 -3.056 -0.583 41 HG LEU 6 HG LEU 6 -6.076 -1.173 0.269 42 HD11 LEU 6 HD11 LEU 6 -8.152 -1.616 -0.798 43 HD12 LEU 6 HD12 LEU 6 -8.101 -3.326 -0.364 44 HD13 LEU 6 HD13 LEU 6 -7.003 -2.693 -1.591 45 HD21 LEU 6 HD21 LEU 6 -8.046 -2.828 1.724 46 HD22 LEU 6 HD22 LEU 6 -7.373 -1.252 2.142 47 HD23 LEU 6 HD23 LEU 6 -6.463 -2.721 2.495 48 H DLE 7 HN DLE 7 -8.030 -5.836 -0.262 49 HA DLE 7 HA DLE 7 -7.761 -5.412 -3.123 50 HB2 DLE 7 HB2 DLE 7 -9.905 -6.878 -3.093 51 HB3 DLE 7 HB1 DLE 7 -9.853 -6.639 -1.345 52 HG DLE 7 HG DLE 7 -9.506 -4.100 -2.041 53 HD11 DLE 7 HD11 DLE 7 -10.812 -3.567 -4.073 54 HD12 DLE 7 HD12 DLE 7 -11.027 -5.289 -4.384 55 HD13 DLE 7 HD13 DLE 7 -9.417 -4.574 -4.461 56 HD21 DLE 7 HD21 DLE 7 -11.372 -4.916 -0.690 57 HD22 DLE 7 HD22 DLE 7 -12.155 -5.582 -2.123 58 HD23 DLE 7 HD23 DLE 7 -11.993 -3.836 -1.939 Start of MODEL 7 1 H1 ILE 1 HT1 ILE 1 -10.427 -9.283 4.461 2 H2 ILE 1 HT2 ILE 1 -9.042 -8.457 4.997 3 H3 ILE 1 HT3 ILE 1 -8.970 -10.124 4.677 4 HA ILE 1 HA ILE 1 -9.487 -9.656 2.320 5 HB ILE 1 HB ILE 1 -9.250 -7.332 1.561 6 HG12 ILE 1 HG12 ILE 1 -9.095 -6.643 4.513 7 HG13 ILE 1 HG11 ILE 1 -7.718 -6.628 3.412 8 HG21 ILE 1 HG21 ILE 1 -11.505 -8.025 2.053 9 HG22 ILE 1 HG22 ILE 1 -11.310 -6.396 2.700 10 HG23 ILE 1 HG23 ILE 1 -11.258 -7.787 3.783 11 HD11 ILE 1 HD11 ILE 1 -8.616 -4.364 3.620 12 HD12 ILE 1 HD12 ILE 1 -10.223 -4.937 3.172 13 HD13 ILE 1 HD13 ILE 1 -8.915 -4.968 1.989 14 H ASN 2 HN ASN 2 -7.687 -9.448 0.872 15 HA ASN 2 HA ASN 2 -5.176 -8.446 1.372 16 HB2 ASN 2 HB2 ASN 2 -5.720 -10.866 2.929 17 HB3 ASN 2 HB1 ASN 2 -4.272 -10.991 1.933 18 HD21 ASN 2 HD21 ASN 2 -5.295 -7.815 3.040 19 HD22 ASN 2 HD22 ASN 2 -4.066 -7.618 4.195 20 H CYS 3 HN CYS 3 -4.255 -8.467 -0.570 21 HA CYS 3 HA CYS 3 -4.487 -10.866 -2.256 22 HB2 CYS 3 HB2 CYS 3 -4.816 -8.218 -3.588 23 HB3 CYS 3 HB1 CYS 3 -5.453 -9.797 -4.048 24 H ASP 4 HN ASP 4 -0.942 -9.670 -2.126 25 HA ASP 4 HA ASP 4 -2.992 -10.974 -0.521 26 HB2 ASP 4 HB2 ASP 4 -1.163 -11.679 0.898 27 HB3 ASP 4 HB1 ASP 4 -0.708 -11.947 -0.784 28 H PHE 5 HN PHE 5 -2.721 -7.941 -1.003 29 HA PHE 5 HA PHE 5 -3.282 -7.198 1.765 30 HB2 PHE 5 HB2 PHE 5 -1.763 -5.193 1.564 31 HB3 PHE 5 HB1 PHE 5 -0.926 -6.741 1.697 32 HD1 PHE 5 HD2 PHE 5 0.199 -7.743 -0.236 33 HD2 PHE 5 HD1 PHE 5 -1.794 -3.949 -0.535 34 HE1 PHE 5 HE2 PHE 5 1.335 -7.317 -2.399 35 HE2 PHE 5 HE1 PHE 5 -0.658 -3.522 -2.698 36 HZ PHE 5 HZ PHE 5 0.907 -5.207 -3.630 37 H LEU 6 HN LEU 6 -4.995 -5.890 1.822 38 HA LEU 6 HA LEU 6 -6.767 -4.625 1.072 39 HB2 LEU 6 HB2 LEU 6 -4.648 -3.060 1.038 40 HB3 LEU 6 HB1 LEU 6 -4.880 -3.132 -0.708 41 HG LEU 6 HG LEU 6 -6.114 -1.226 0.157 42 HD11 LEU 6 HD11 LEU 6 -7.132 -2.791 -1.611 43 HD12 LEU 6 HD12 LEU 6 -8.244 -1.702 -0.782 44 HD13 LEU 6 HD13 LEU 6 -8.159 -3.400 -0.313 45 HD21 LEU 6 HD21 LEU 6 -7.296 -1.253 2.105 46 HD22 LEU 6 HD22 LEU 6 -6.388 -2.728 2.439 47 HD23 LEU 6 HD23 LEU 6 -8.011 -2.827 1.755 48 H DLE 7 HN DLE 7 -8.085 -5.890 -0.140 49 HA DLE 7 HA DLE 7 -8.503 -5.405 -2.823 50 HB2 DLE 7 HB2 DLE 7 -9.120 -7.912 -1.243 51 HB3 DLE 7 HB1 DLE 7 -10.177 -6.519 -1.470 52 HG DLE 7 HG DLE 7 -9.181 -8.380 -3.648 53 HD11 DLE 7 HD11 DLE 7 -11.015 -9.202 -2.094 54 HD12 DLE 7 HD12 DLE 7 -11.461 -9.125 -3.799 55 HD13 DLE 7 HD13 DLE 7 -12.008 -7.870 -2.687 56 HD21 DLE 7 HD21 DLE 7 -9.369 -6.317 -4.736 57 HD22 DLE 7 HD22 DLE 7 -10.663 -5.763 -3.674 58 HD23 DLE 7 HD23 DLE 7 -10.999 -6.964 -4.921 Start of MODEL 8 1 H1 ILE 1 HT1 ILE 1 -10.103 -9.270 3.378 2 H2 ILE 1 HT2 ILE 1 -8.611 -8.910 4.105 3 H3 ILE 1 HT3 ILE 1 -8.709 -10.114 2.910 4 HA ILE 1 HA ILE 1 -9.495 -8.317 1.346 5 HB ILE 1 HB ILE 1 -8.757 -6.029 2.022 6 HG12 ILE 1 HG12 ILE 1 -8.518 -7.225 4.797 7 HG13 ILE 1 HG11 ILE 1 -7.126 -6.904 3.761 8 HG21 ILE 1 HG21 ILE 1 -11.085 -6.443 2.267 9 HG22 ILE 1 HG22 ILE 1 -10.586 -5.745 3.808 10 HG23 ILE 1 HG23 ILE 1 -10.830 -7.486 3.668 11 HD11 ILE 1 HD11 ILE 1 -9.156 -4.765 4.421 12 HD12 ILE 1 HD12 ILE 1 -7.535 -4.559 3.759 13 HD13 ILE 1 HD13 ILE 1 -7.745 -5.062 5.436 14 H ASN 2 HN ASN 2 -7.160 -10.019 2.704 15 HA ASN 2 HA ASN 2 -4.791 -8.697 1.729 16 HB2 ASN 2 HB2 ASN 2 -5.020 -11.620 2.432 17 HB3 ASN 2 HB1 ASN 2 -3.604 -10.574 2.539 18 HD21 ASN 2 HD21 ASN 2 -4.045 -11.805 4.873 19 HD22 ASN 2 HD22 ASN 2 -4.833 -10.807 5.997 20 H CYS 3 HN CYS 3 -4.172 -8.633 -0.325 21 HA CYS 3 HA CYS 3 -4.634 -10.966 -2.046 22 HB2 CYS 3 HB2 CYS 3 -5.130 -8.314 -3.293 23 HB3 CYS 3 HB1 CYS 3 -5.869 -9.878 -3.636 24 H ASP 4 HN ASP 4 -1.107 -9.670 -2.319 25 HA ASP 4 HA ASP 4 -2.904 -10.973 -0.434 26 HB2 ASP 4 HB2 ASP 4 0.086 -10.516 -0.410 27 HB3 ASP 4 HB1 ASP 4 -0.794 -11.385 0.846 28 H PHE 5 HN PHE 5 -2.843 -7.968 -1.032 29 HA PHE 5 HA PHE 5 -3.093 -7.141 1.749 30 HB2 PHE 5 HB2 PHE 5 -1.645 -5.147 1.407 31 HB3 PHE 5 HB1 PHE 5 -0.745 -6.662 1.333 32 HD1 PHE 5 HD1 PHE 5 -0.134 -7.639 -0.906 33 HD2 PHE 5 HD2 PHE 5 -1.803 -3.702 -0.489 34 HE1 PHE 5 HE1 PHE 5 0.640 -7.068 -3.192 35 HE2 PHE 5 HE2 PHE 5 -1.028 -3.132 -2.775 36 HZ PHE 5 HZ PHE 5 0.193 -4.815 -4.127 37 H LEU 6 HN LEU 6 -4.907 -6.001 1.910 38 HA LEU 6 HA LEU 6 -6.762 -4.774 1.330 39 HB2 LEU 6 HB2 LEU 6 -4.715 -3.139 1.054 40 HB3 LEU 6 HB1 LEU 6 -5.117 -3.258 -0.659 41 HG LEU 6 HG LEU 6 -6.325 -1.375 0.298 42 HD11 LEU 6 HD11 LEU 6 -8.331 -3.622 0.056 43 HD12 LEU 6 HD12 LEU 6 -7.449 -3.009 -1.343 44 HD13 LEU 6 HD13 LEU 6 -8.514 -1.938 -0.434 45 HD21 LEU 6 HD21 LEU 6 -8.010 -3.005 2.087 46 HD22 LEU 6 HD22 LEU 6 -7.307 -1.409 2.351 47 HD23 LEU 6 HD23 LEU 6 -6.334 -2.857 2.613 48 H DLE 7 HN DLE 7 -8.250 -5.918 0.248 49 HA DLE 7 HA DLE 7 -8.843 -5.567 -2.411 50 HB2 DLE 7 HB2 DLE 7 -9.388 -8.159 -0.960 51 HB3 DLE 7 HB1 DLE 7 -10.273 -6.672 -0.617 52 HG DLE 7 HG DLE 7 -10.016 -7.543 -3.469 53 HD11 DLE 7 HD11 DLE 7 -11.800 -8.804 -1.376 54 HD12 DLE 7 HD12 DLE 7 -10.719 -9.613 -2.511 55 HD13 DLE 7 HD13 DLE 7 -12.192 -8.839 -3.094 56 HD21 DLE 7 HD21 DLE 7 -11.074 -5.392 -2.872 57 HD22 DLE 7 HD22 DLE 7 -12.214 -6.240 -1.827 58 HD23 DLE 7 HD23 DLE 7 -12.257 -6.498 -3.572 Start of MODEL 9 1 H1 ILE 1 HT1 ILE 1 -8.884 -9.745 4.643 2 H2 ILE 1 HT2 ILE 1 -10.387 -9.010 4.344 3 H3 ILE 1 HT3 ILE 1 -9.068 -8.073 4.861 4 HA ILE 1 HA ILE 1 -9.464 -9.380 2.236 5 HB ILE 1 HB ILE 1 -9.219 -7.127 1.386 6 HG12 ILE 1 HG12 ILE 1 -8.586 -6.416 4.268 7 HG13 ILE 1 HG11 ILE 1 -7.488 -6.312 2.892 8 HG21 ILE 1 HG21 ILE 1 -10.971 -6.973 3.854 9 HG22 ILE 1 HG22 ILE 1 -11.433 -7.838 2.388 10 HG23 ILE 1 HG23 ILE 1 -11.178 -6.094 2.339 11 HD11 ILE 1 HD11 ILE 1 -9.962 -4.653 3.412 12 HD12 ILE 1 HD12 ILE 1 -9.163 -4.700 1.841 13 HD13 ILE 1 HD13 ILE 1 -8.299 -4.091 3.253 14 H ASN 2 HN ASN 2 -7.670 -9.503 0.853 15 HA ASN 2 HA ASN 2 -5.089 -8.554 1.392 16 HB2 ASN 2 HB2 ASN 2 -4.076 -10.850 1.984 17 HB3 ASN 2 HB1 ASN 2 -4.870 -9.949 3.273 18 HD21 ASN 2 HD21 ASN 2 -4.834 -12.519 3.913 19 HD22 ASN 2 HD22 ASN 2 -6.292 -13.316 3.565 20 H CYS 3 HN CYS 3 -4.171 -8.527 -0.549 21 HA CYS 3 HA CYS 3 -4.441 -10.854 -2.316 22 HB2 CYS 3 HB2 CYS 3 -4.807 -8.150 -3.537 23 HB3 CYS 3 HB1 CYS 3 -5.384 -9.721 -4.095 24 H ASP 4 HN ASP 4 -0.907 -9.615 -2.133 25 HA ASP 4 HA ASP 4 -2.953 -10.966 -0.559 26 HB2 ASP 4 HB2 ASP 4 0.027 -10.616 -0.213 27 HB3 ASP 4 HB1 ASP 4 -0.992 -11.428 0.974 28 H PHE 5 HN PHE 5 -2.649 -7.910 -0.994 29 HA PHE 5 HA PHE 5 -3.217 -7.226 1.797 30 HB2 PHE 5 HB2 PHE 5 -1.782 -5.124 1.477 31 HB3 PHE 5 HB1 PHE 5 -0.924 -6.640 1.758 32 HD1 PHE 5 HD2 PHE 5 0.269 -7.777 -0.055 33 HD2 PHE 5 HD1 PHE 5 -1.779 -4.060 -0.720 34 HE1 PHE 5 HE2 PHE 5 1.456 -7.509 -2.216 35 HE2 PHE 5 HE1 PHE 5 -0.592 -3.792 -2.882 36 HZ PHE 5 HZ PHE 5 1.025 -5.518 -3.629 37 H LEU 6 HN LEU 6 -5.024 -6.063 1.876 38 HA LEU 6 HA LEU 6 -6.853 -4.851 1.183 39 HB2 LEU 6 HB2 LEU 6 -5.459 -2.946 1.377 40 HB3 LEU 6 HB1 LEU 6 -4.557 -3.359 -0.081 41 HG LEU 6 HG LEU 6 -6.452 -2.870 -1.485 42 HD11 LEU 6 HD11 LEU 6 -7.912 -2.837 1.144 43 HD12 LEU 6 HD12 LEU 6 -8.336 -3.671 -0.350 44 HD13 LEU 6 HD13 LEU 6 -8.548 -1.925 -0.224 45 HD21 LEU 6 HD21 LEU 6 -6.137 -0.768 0.682 46 HD22 LEU 6 HD22 LEU 6 -6.873 -0.482 -0.895 47 HD23 LEU 6 HD23 LEU 6 -5.165 -0.909 -0.783 48 H DLE 7 HN DLE 7 -8.185 -6.027 -0.070 49 HA DLE 7 HA DLE 7 -8.619 -5.522 -2.728 50 HB2 DLE 7 HB2 DLE 7 -9.132 -8.094 -1.218 51 HB3 DLE 7 HB1 DLE 7 -10.242 -6.735 -1.399 52 HG DLE 7 HG DLE 7 -9.193 -8.496 -3.635 53 HD11 DLE 7 HD11 DLE 7 -11.655 -9.037 -3.844 54 HD12 DLE 7 HD12 DLE 7 -11.904 -8.194 -2.315 55 HD13 DLE 7 HD13 DLE 7 -10.898 -9.642 -2.371 56 HD21 DLE 7 HD21 DLE 7 -10.776 -5.939 -3.578 57 HD22 DLE 7 HD22 DLE 7 -11.067 -7.115 -4.859 58 HD23 DLE 7 HD23 DLE 7 -9.464 -6.409 -4.659 Start of MODEL 10 1 H1 ILE 1 HT1 ILE 1 -10.203 -9.387 3.531 2 H2 ILE 1 HT2 ILE 1 -8.548 -9.347 3.913 3 H3 ILE 1 HT3 ILE 1 -9.127 -10.438 2.746 4 HA ILE 1 HA ILE 1 -9.753 -8.596 1.305 5 HB ILE 1 HB ILE 1 -9.178 -6.332 1.898 6 HG12 ILE 1 HG12 ILE 1 -7.892 -7.596 4.338 7 HG13 ILE 1 HG11 ILE 1 -7.074 -6.721 3.044 8 HG21 ILE 1 HG21 ILE 1 -11.280 -7.366 2.883 9 HG22 ILE 1 HG22 ILE 1 -10.666 -5.955 3.745 10 HG23 ILE 1 HG23 ILE 1 -10.380 -7.573 4.385 11 HD11 ILE 1 HD11 ILE 1 -8.974 -5.613 5.118 12 HD12 ILE 1 HD12 ILE 1 -8.535 -4.718 3.664 13 HD13 ILE 1 HD13 ILE 1 -7.293 -5.159 4.836 14 H ASN 2 HN ASN 2 -7.059 -9.730 3.083 15 HA ASN 2 HA ASN 2 -4.872 -8.646 1.755 16 HB2 ASN 2 HB2 ASN 2 -5.096 -11.534 2.616 17 HB3 ASN 2 HB1 ASN 2 -3.632 -10.560 2.494 18 HD21 ASN 2 HD21 ASN 2 -3.927 -11.632 4.952 19 HD22 ASN 2 HD22 ASN 2 -4.519 -10.502 6.072 20 H CYS 3 HN CYS 3 -4.076 -8.810 -0.248 21 HA CYS 3 HA CYS 3 -4.541 -11.139 -1.897 22 HB2 CYS 3 HB2 CYS 3 -5.558 -9.726 -3.752 23 HB3 CYS 3 HB1 CYS 3 -6.618 -10.083 -2.388 24 H ASP 4 HN ASP 4 -1.230 -9.483 -2.460 25 HA ASP 4 HA ASP 4 -2.747 -10.973 -0.469 26 HB2 ASP 4 HB2 ASP 4 0.176 -10.238 -0.694 27 HB3 ASP 4 HB1 ASP 4 -0.503 -11.147 0.655 28 H PHE 5 HN PHE 5 -2.737 -7.871 -1.091 29 HA PHE 5 HA PHE 5 -3.144 -7.125 1.691 30 HB2 PHE 5 HB2 PHE 5 -1.635 -5.195 1.593 31 HB3 PHE 5 HB1 PHE 5 -0.737 -6.695 1.358 32 HD1 PHE 5 HD1 PHE 5 -0.110 -7.413 -0.978 33 HD2 PHE 5 HD2 PHE 5 -1.735 -3.532 -0.115 34 HE1 PHE 5 HE1 PHE 5 0.706 -6.584 -3.169 35 HE2 PHE 5 HE2 PHE 5 -0.919 -2.703 -2.304 36 HZ PHE 5 HZ PHE 5 0.302 -4.229 -3.831 37 H LEU 6 HN LEU 6 -4.724 -5.632 1.891 38 HA LEU 6 HA LEU 6 -6.567 -4.413 1.228 39 HB2 LEU 6 HB2 LEU 6 -4.444 -2.891 0.907 40 HB3 LEU 6 HB1 LEU 6 -4.835 -3.061 -0.804 41 HG LEU 6 HG LEU 6 -6.662 -2.013 1.375 42 HD11 LEU 6 HD11 LEU 6 -6.493 0.086 0.250 43 HD12 LEU 6 HD12 LEU 6 -5.713 -0.647 -1.151 44 HD13 LEU 6 HD13 LEU 6 -4.840 -0.518 0.375 45 HD21 LEU 6 HD21 LEU 6 -8.069 -3.249 -0.093 46 HD22 LEU 6 HD22 LEU 6 -7.156 -2.747 -1.516 47 HD23 LEU 6 HD23 LEU 6 -8.174 -1.584 -0.667 48 H DLE 7 HN DLE 7 -7.950 -5.826 0.236 49 HA DLE 7 HA DLE 7 -8.113 -5.635 -2.664 50 HB2 DLE 7 HB2 DLE 7 -9.956 -7.146 -0.807 51 HB3 DLE 7 HB1 DLE 7 -10.112 -5.417 -1.119 52 HG DLE 7 HG DLE 7 -9.907 -7.273 -3.459 53 HD11 DLE 7 HD11 DLE 7 -12.354 -6.870 -1.720 54 HD12 DLE 7 HD12 DLE 7 -11.591 -8.398 -2.160 55 HD13 DLE 7 HD13 DLE 7 -12.436 -7.450 -3.384 56 HD21 DLE 7 HD21 DLE 7 -9.934 -4.827 -3.774 57 HD22 DLE 7 HD22 DLE 7 -11.453 -4.724 -2.886 58 HD23 DLE 7 HD23 DLE 7 -11.396 -5.552 -4.441