*HEADER UNKNOWN FUNCTION 09-OCT-13 SMS21047 *TITLE AIP-IV *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-IV; *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 HB1 or name HB2 )) 3.2 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and (name HB2 or name HB1 )) 2.9 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and name HD# ) 2.8 0.6 0.6 assign (resid 1 and (name HB1 or name HB2 )) (resid 1 and name HD# ) 2.7 0.5 0.5 assign (resid 1 and (name HB1 or name HB2 )) (resid 1 and name HE# ) 4.3 0.9 0.9 assign (resid 1 and (name HB2 or name HB1 )) (resid 1 and name HD# ) 2.7 0.5 0.5 assign (resid 1 and (name HB2 or name HB1 )) (resid 1 and name HE# ) 3.2 0.6 0.6 assign (resid 1 and name HA ) (resid 2 and name HN ) 2.7 0.5 0.5 assign (resid 1 and (name HB1 or name HB2 )) (resid 2 and name HN ) 4.1 0.8 0.8 assign (resid 1 and (name HB2 or name HB1 )) (resid 2 and name HN ) 3.9 0.8 0.8 assign (resid 1 and name HD# ) (resid 2 and name HA ) 3.1 0.6 0.6 assign (resid 1 and name HD# ) (resid 2 and name HN ) 3.9 0.8 0.8 assign (resid 1 and name HE# ) (resid 2 and name HA ) 3.0 0.6 0.6 assign (resid 1 and name HD# ) (resid 3 and name HN ) 2.9 0.6 0.6 assign (resid 1 and name HE# ) (resid 3 and name HA ) 3.5 0.7 0.7 assign (resid 1 and name HE# ) (resid 3 and name HB ) 3.2 0.6 0.6 assign (resid 1 and name HE# ) (resid 3 and name HG# ) 4.0 0.8 0.8 assign (resid 2 and name HB# ) (resid 2 and name HN ) 3.3 0.7 0.7 assign (resid 2 and name HA ) (resid 3 and name HG# ) 3.5 0.7 0.7 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.0 0.6 0.6 assign (resid 2 and name HB# ) (resid 3 and name HN ) 3.2 0.6 0.6 assign (resid 2 and name HN ) (resid 3 and name HN ) 3.6 0.7 0.7 assign (resid 2 and name HA ) (resid 5 and name HE# ) 2.9 0.6 0.6 assign (resid 2 and name HB# ) (resid 5 and name HE# ) 4.3 0.9 0.9 assign (resid 3 and name HA ) (resid 3 and name HG# ) 2.8 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and name HN ) 3.4 0.7 0.7 assign (resid 3 and name HB ) (resid 3 and name HG# ) 2.4 0.5 0.5 assign (resid 3 and name HB ) (resid 3 and name HN ) 3.3 0.7 0.7 assign (resid 3 and name HG# ) (resid 3 and name HN ) 3.8 0.8 0.8 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.6 0.5 0.5 assign (resid 3 and name HB ) (resid 4 and name HN ) 3.7 0.7 0.7 assign (resid 3 and name HG# ) (resid 4 and name HN ) 3.5 0.7 0.7 assign (resid 3 and name HN ) (resid 4 and name HN ) 3.2 0.6 0.9 assign (resid 3 and name HA ) (resid 5 and name HE# ) 3.9 0.8 0.8 assign (resid 3 and name HB ) (resid 5 and name HD# ) 3.6 0.7 0.7 assign (resid 3 and name HB ) (resid 5 and name HE# ) 3.5 0.7 0.7 assign (resid 3 and name HG# ) (resid 5 and name HE# ) 3.9 0.8 0.8 assign (resid 4 and name HA ) (resid 4 and (name HB1 or name HB2 )) 2.9 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and (name HB2 or name HB1 )) 3.6 0.9 0.7 assign (resid 4 and name HA ) (resid 4 and name HN ) 1.9 0.4 0.6 assign (resid 4 and (name HB1 or name HB2 )) (resid 4 and name HN ) 3.5 0.8 0.7 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HN ) 3.0 0.6 0.6 assign (resid 5 and name HA ) (resid 5 and name HB# ) 2.6 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and name HD# ) 2.7 0.5 0.5 assign (resid 5 and name HA ) (resid 5 and name HN ) 2.1 0.4 0.4 assign (resid 5 and name HB# ) (resid 5 and name HD# ) 2.5 0.5 0.5 assign (resid 5 and name HB# ) (resid 5 and name HE# ) 3.9 0.8 0.8 assign (resid 5 and name HB# ) (resid 5 and name HN ) 2.7 0.5 0.5 assign (resid 5 and name HD# ) (resid 5 and name HN ) 3.1 0.6 0.6 assign (resid 5 and name HB# ) (resid 6 and name HD# ) 3.6 0.7 0.7 assign (resid 5 and name HB# ) (resid 6 and name HE# ) 4.9 1.0 1.0 assign (resid 5 and name HD# ) (resid 6 and (name HB1 or name HB2 )) 3.0 0.6 0.6 assign (resid 5 and name HD# ) (resid 6 and (name HB2 or name HB1 )) 3.5 0.7 0.7 assign (resid 5 and name HE# ) (resid 6 and (name HB1 or name HB2 )) 4.4 0.9 0.9 assign (resid 5 and name HE# ) (resid 6 and (name HB2 or name HB1 )) 3.5 0.7 0.7 assign (resid 5 and name HN ) (resid 6 and name HD# ) 3.5 0.7 1.4 assign (resid 5 and name HD# ) (resid 8 and (name HB2 or name HB1 )) 4.1 0.8 0.8 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 )) 3.2 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and name HD# ) 2.5 0.5 0.5 assign (resid 6 and name HA ) (resid 6 and name HE# ) 2.6 0.5 1.5 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HD# ) 2.8 0.6 0.6 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HE# ) 3.6 0.7 0.7 assign (resid 6 and (name HB1 or name HB2 )) (resid 6 and name HN ) 4.0 0.8 0.8 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and name HD# ) 2.8 0.6 0.6 assign (resid 6 and (name HB2 or name HB1 )) (resid 6 and name HN ) 3.7 0.7 0.7 assign (resid 6 and name HD# ) (resid 6 and name HN ) 3.9 0.8 0.8 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.6 0.9 0.7 assign (resid 6 and (name HB1 or name HB2 )) (resid 7 and name HN ) 3.2 0.6 0.6 assign (resid 6 and (name HB2 or name HB1 )) (resid 7 and name HN ) 3.4 0.7 0.7 assign (resid 6 and name HD# ) (resid 7 and name HN ) 4.4 0.9 0.9 assign (resid 6 and name HE# ) (resid 7 and name HN ) 4.4 0.9 0.9 assign (resid 7 and name HA ) (resid 7 and name HB ) 3.6 0.7 0.7 assign (resid 7 and name HA ) (resid 7 and name HD# ) 2.6 0.5 0.7 assign (resid 7 and name HA ) (resid 7 and (name HG1# or name HG2# )) 3.3 0.7 0.7 assign (resid 7 and name HA ) (resid 7 and (name HG2# or name HD1# )) 3.1 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and name HN ) 3.2 0.6 0.6 assign (resid 7 and name HB ) (resid 7 and name HD# ) 2.4 0.5 0.5 assign (resid 7 and name HB ) (resid 7 and (name HG1# or name HG2# )) 2.7 0.5 0.5 assign (resid 7 and name HB ) (resid 7 and (name HG2# or name HD1# )) 2.8 0.6 0.6 assign (resid 7 and name HB ) (resid 7 and name HN ) 3.7 0.7 0.7 assign (resid 7 and name HD# ) (resid 7 and name HN ) 3.7 0.7 0.7 assign (resid 7 and (name HG2# or name HD1# )) (resid 7 and name HN ) 4.2 0.8 0.8 assign (resid 7 and name HA ) (resid 8 and name HN ) 3.4 0.7 0.7 assign (resid 7 and name HB ) (resid 8 and name HN ) 2.3 0.5 0.5 assign (resid 7 and name HD# ) (resid 8 and (name HG1 or name HG2 )) 3.4 0.7 0.7 assign (resid 7 and name HD# ) (resid 8 and (name HG2 or name HG1 )) 4.0 0.8 0.8 assign (resid 7 and name HN ) (resid 8 and name HN ) 3.7 0.7 0.7 assign (resid 8 and name HA ) (resid 8 and (name HB1 or name HB2 )) 2.7 0.5 0.5 assign (resid 8 and name HA ) (resid 8 and (name HB2 or name HB1 )) 2.7 0.5 0.5 assign (resid 8 and name HA ) (resid 8 and (name HG2 or name HG1 )) 3.2 0.6 0.6 assign (resid 8 and name HA ) (resid 8 and name HN ) 3.3 0.7 0.7 assign (resid 8 and (name HB1 or name HB2 )) (resid 8 and (name HG1 or name HG2 )) 2.8 0.6 0.6 assign (resid 8 and (name HB2 or name HB1 )) (resid 8 and (name HG1 or name HG2 )) 2.7 0.5 0.5 assign (resid 8 and (name HB2 or name HB1 )) (resid 8 and (name HG2 or name HG1 )) 2.5 0.5 0.5 assign (resid 8 and (name HB2 or name HB1 )) (resid 8 and name HN ) 2.5 0.5 0.5 assign (resid 8 and (name HG1 or name HG2 )) (resid 8 and name HN ) 3.7 0.7 0.7 assign (resid 8 and (name HG2 or name HG1 )) (resid 8 and name HN ) 4.2 0.8 0.8 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 1 HT1 TYR 1 -8.653 8.327 -21.340 2 H2 TYR 1 HT2 TYR 1 -9.682 9.667 -21.518 3 H3 TYR 1 HT3 TYR 1 -10.321 8.152 -21.091 4 HA TYR 1 HA TYR 1 -10.216 8.835 -18.992 5 HB2 TYR 1 HB2 TYR 1 -7.965 8.631 -17.957 6 HB3 TYR 1 HB1 TYR 1 -8.307 7.297 -19.059 7 HD1 TYR 1 HD1 TYR 1 -6.603 10.610 -18.828 8 HD2 TYR 1 HD2 TYR 1 -6.930 6.883 -20.938 9 HE1 TYR 1 HE1 TYR 1 -4.588 11.184 -20.155 10 HE2 TYR 1 HE2 TYR 1 -4.914 7.457 -22.265 11 HH TYR 1 HH TYR 1 -2.751 9.211 -21.653 12 H SER 2 HN SER 2 -8.507 10.761 -21.292 13 HA SER 2 HA SER 2 -7.840 12.972 -21.309 14 HB2 SER 2 HB2 SER 2 -9.613 14.462 -20.131 15 HB3 SER 2 HB1 SER 2 -10.111 13.491 -21.515 16 HG SER 2 HG SER 2 -10.589 13.109 -18.770 17 H THR 3 HN THR 3 -5.915 12.896 -20.143 18 HA THR 3 HA THR 3 -5.865 14.403 -17.722 19 HB THR 3 HB THR 3 -5.036 11.510 -17.436 20 HG1 THR 3 HG1 THR 3 -7.110 11.220 -17.279 21 HG21 THR 3 HG21 THR 3 -3.855 13.032 -15.960 22 HG22 THR 3 HG22 THR 3 -5.053 12.149 -15.014 23 HG23 THR 3 HG23 THR 3 -5.366 13.816 -15.498 24 H CYS 4 HN CYS 4 -2.897 14.924 -19.651 25 HA CYS 4 HA CYS 4 -5.824 15.144 -19.662 26 HB2 CYS 4 HB2 CYS 4 -4.395 16.592 -17.845 27 HB3 CYS 4 HB1 CYS 4 -4.435 17.703 -19.213 28 H TYR 5 HN TYR 5 -2.671 16.202 -20.711 29 HA TYR 5 HA TYR 5 -1.998 17.175 -22.735 30 HB2 TYR 5 HB2 TYR 5 -2.212 15.519 -24.531 31 HB3 TYR 5 HB1 TYR 5 -1.809 14.729 -23.006 32 HD1 TYR 5 HD1 TYR 5 -3.667 13.675 -21.637 33 HD2 TYR 5 HD2 TYR 5 -4.231 15.014 -25.679 34 HE1 TYR 5 HE1 TYR 5 -5.716 12.287 -21.812 35 HE2 TYR 5 HE2 TYR 5 -6.279 13.628 -25.854 36 HH TYR 5 HH TYR 5 -7.337 11.779 -24.845 37 H PHE 6 HN PHE 6 -3.093 19.084 -23.075 38 HA PHE 6 HA PHE 6 -4.520 20.544 -24.127 39 HB2 PHE 6 HB2 PHE 6 -4.719 18.136 -25.937 40 HB3 PHE 6 HB1 PHE 6 -5.541 19.658 -26.288 41 HD1 PHE 6 HD2 PHE 6 -2.274 17.985 -25.960 42 HD2 PHE 6 HD1 PHE 6 -4.286 21.675 -26.849 43 HE1 PHE 6 HE2 PHE 6 -0.167 18.913 -26.882 44 HE2 PHE 6 HE1 PHE 6 -2.179 22.603 -27.770 45 HZ PHE 6 HZ PHE 6 -0.119 21.221 -27.786 46 H ILE 7 HN ILE 7 -6.801 21.012 -24.581 47 HA ILE 7 HA ILE 7 -9.017 20.984 -23.979 48 HB ILE 7 HB ILE 7 -8.657 17.979 -23.984 49 HG12 ILE 7 HG12 ILE 7 -9.251 19.950 -26.212 50 HG13 ILE 7 HG11 ILE 7 -7.873 18.855 -26.101 51 HG21 ILE 7 HG21 ILE 7 -10.769 19.025 -22.985 52 HG22 ILE 7 HG22 ILE 7 -11.020 17.884 -24.307 53 HG23 ILE 7 HG23 ILE 7 -11.122 19.619 -24.608 54 HD11 ILE 7 HD11 ILE 7 -9.378 17.768 -27.578 55 HD12 ILE 7 HD12 ILE 7 -10.774 18.164 -26.574 56 HD13 ILE 7 HD13 ILE 7 -9.611 16.955 -26.029 57 H MET 8 HN MET 8 -8.028 18.029 -22.276 58 HA MET 8 HA MET 8 -9.011 19.228 -19.776 59 HB2 MET 8 HB2 MET 8 -8.301 16.338 -20.317 60 HB3 MET 8 HB1 MET 8 -9.204 16.979 -18.942 61 HG2 MET 8 HG2 MET 8 -10.982 16.331 -20.257 62 HG3 MET 8 HG1 MET 8 -10.743 17.954 -20.906 63 HE1 MET 8 HE1 MET 8 -11.726 15.679 -23.908 64 HE2 MET 8 HE2 MET 8 -12.319 16.594 -22.524 65 HE3 MET 8 HE3 MET 8 -11.903 14.893 -22.333 Start of MODEL 2 1 H1 TYR 1 HT1 TYR 1 -12.074 9.450 -20.643 2 H2 TYR 1 HT2 TYR 1 -11.421 10.371 -21.913 3 H3 TYR 1 HT3 TYR 1 -11.943 11.134 -20.488 4 HA TYR 1 HA TYR 1 -10.220 9.843 -19.255 5 HB2 TYR 1 HB2 TYR 1 -9.890 8.082 -20.919 6 HB3 TYR 1 HB1 TYR 1 -9.353 9.271 -22.105 7 HD1 TYR 1 HD1 TYR 1 -7.248 10.600 -21.660 8 HD2 TYR 1 HD2 TYR 1 -8.399 7.220 -19.272 9 HE1 TYR 1 HE1 TYR 1 -4.933 10.427 -20.787 10 HE2 TYR 1 HE2 TYR 1 -6.085 7.048 -18.400 11 HH TYR 1 HH TYR 1 -4.098 8.115 -18.242 12 H SER 2 HN SER 2 -8.259 10.972 -18.814 13 HA SER 2 HA SER 2 -7.451 13.169 -20.525 14 HB2 SER 2 HB2 SER 2 -8.349 14.900 -19.393 15 HB3 SER 2 HB1 SER 2 -9.450 13.710 -18.704 16 HG SER 2 HG SER 2 -8.541 14.150 -16.871 17 H THR 3 HN THR 3 -5.308 13.073 -20.480 18 HA THR 3 HA THR 3 -3.834 11.644 -18.527 19 HB THR 3 HB THR 3 -2.674 13.757 -20.339 20 HG1 THR 3 HG1 THR 3 -2.700 12.228 -21.955 21 HG21 THR 3 HG21 THR 3 -0.788 12.139 -20.382 22 HG22 THR 3 HG22 THR 3 -1.679 11.102 -19.269 23 HG23 THR 3 HG23 THR 3 -1.145 12.701 -18.749 24 H CYS 4 HN CYS 4 -3.734 15.640 -17.562 25 HA CYS 4 HA CYS 4 -4.757 14.358 -20.018 26 HB2 CYS 4 HB2 CYS 4 -6.341 15.717 -18.569 27 HB3 CYS 4 HB1 CYS 4 -5.402 17.138 -19.028 28 H TYR 5 HN TYR 5 -4.407 15.554 -22.052 29 HA TYR 5 HA TYR 5 -1.766 16.820 -22.120 30 HB2 TYR 5 HB2 TYR 5 -2.423 16.666 -24.706 31 HB3 TYR 5 HB1 TYR 5 -1.775 15.283 -23.823 32 HD1 TYR 5 HD1 TYR 5 -3.342 13.562 -22.877 33 HD2 TYR 5 HD2 TYR 5 -4.677 16.686 -25.506 34 HE1 TYR 5 HE1 TYR 5 -5.433 12.302 -23.313 35 HE2 TYR 5 HE2 TYR 5 -6.768 15.426 -25.943 36 HH TYR 5 HH TYR 5 -7.451 12.365 -24.263 37 H PHE 6 HN PHE 6 -4.942 17.410 -23.651 38 HA PHE 6 HA PHE 6 -4.877 20.203 -22.935 39 HB2 PHE 6 HB2 PHE 6 -4.380 19.337 -25.785 40 HB3 PHE 6 HB1 PHE 6 -5.010 20.933 -25.374 41 HD1 PHE 6 HD1 PHE 6 -3.677 22.248 -23.525 42 HD2 PHE 6 HD2 PHE 6 -2.066 19.003 -25.832 43 HE1 PHE 6 HE1 PHE 6 -1.379 23.026 -23.014 44 HE2 PHE 6 HE2 PHE 6 0.233 19.781 -25.321 45 HZ PHE 6 HZ PHE 6 0.576 21.793 -23.913 46 H ILE 7 HN ILE 7 -6.850 21.290 -23.442 47 HA ILE 7 HA ILE 7 -9.130 21.430 -23.684 48 HB ILE 7 HB ILE 7 -8.919 18.970 -25.426 49 HG12 ILE 7 HG12 ILE 7 -8.378 21.883 -26.078 50 HG13 ILE 7 HG11 ILE 7 -7.245 20.539 -26.214 51 HG21 ILE 7 HG21 ILE 7 -11.175 19.941 -24.693 52 HG22 ILE 7 HG22 ILE 7 -10.921 19.789 -26.432 53 HG23 ILE 7 HG23 ILE 7 -10.756 21.362 -25.651 54 HD11 ILE 7 HD11 ILE 7 -8.929 19.490 -27.842 55 HD12 ILE 7 HD12 ILE 7 -8.043 20.898 -28.427 56 HD13 ILE 7 HD13 ILE 7 -9.709 21.071 -27.878 57 H MET 8 HN MET 8 -7.681 18.392 -22.814 58 HA MET 8 HA MET 8 -10.000 17.832 -21.077 59 HB2 MET 8 HB2 MET 8 -8.508 15.855 -22.814 60 HB3 MET 8 HB1 MET 8 -9.623 15.391 -21.528 61 HG2 MET 8 HG2 MET 8 -11.409 16.730 -22.650 62 HG3 MET 8 HG1 MET 8 -10.291 17.057 -23.973 63 HE1 MET 8 HE1 MET 8 -11.394 13.933 -21.748 64 HE2 MET 8 HE2 MET 8 -12.512 13.232 -22.915 65 HE3 MET 8 HE3 MET 8 -12.763 14.880 -22.346 Start of MODEL 3 1 H1 TYR 1 HT1 TYR 1 -6.875 8.150 -20.999 2 H2 TYR 1 HT2 TYR 1 -8.342 7.311 -20.828 3 H3 TYR 1 HT3 TYR 1 -6.917 6.685 -20.147 4 HA TYR 1 HA TYR 1 -8.514 7.798 -18.562 5 HB2 TYR 1 HB2 TYR 1 -6.688 8.758 -17.278 6 HB3 TYR 1 HB1 TYR 1 -6.093 7.316 -18.103 7 HD1 TYR 1 HD1 TYR 1 -6.137 11.024 -18.161 8 HD2 TYR 1 HD2 TYR 1 -4.434 7.454 -19.837 9 HE1 TYR 1 HE1 TYR 1 -4.396 12.384 -19.289 10 HE2 TYR 1 HE2 TYR 1 -2.693 8.813 -20.965 11 HH TYR 1 HH TYR 1 -1.703 10.879 -20.984 12 H SER 2 HN SER 2 -6.993 9.726 -21.066 13 HA SER 2 HA SER 2 -7.201 11.966 -21.627 14 HB2 SER 2 HB2 SER 2 -9.139 11.689 -22.749 15 HB3 SER 2 HB1 SER 2 -9.824 10.674 -21.483 16 HG SER 2 HG SER 2 -10.963 12.621 -21.632 17 H THR 3 HN THR 3 -6.093 12.953 -19.898 18 HA THR 3 HA THR 3 -7.233 15.000 -18.548 19 HB THR 3 HB THR 3 -7.609 12.429 -17.028 20 HG1 THR 3 HG1 THR 3 -9.530 12.956 -17.671 21 HG21 THR 3 HG21 THR 3 -6.608 13.569 -15.298 22 HG22 THR 3 HG22 THR 3 -8.229 14.253 -15.167 23 HG23 THR 3 HG23 THR 3 -6.957 15.149 -15.999 24 H CYS 4 HN CYS 4 -3.745 15.204 -18.106 25 HA CYS 4 HA CYS 4 -6.277 15.755 -19.517 26 HB2 CYS 4 HB2 CYS 4 -5.151 17.677 -18.417 27 HB3 CYS 4 HB1 CYS 4 -3.736 17.399 -19.432 28 H TYR 5 HN TYR 5 -5.981 16.467 -21.825 29 HA TYR 5 HA TYR 5 -3.862 14.948 -23.202 30 HB2 TYR 5 HB2 TYR 5 -5.780 14.470 -24.936 31 HB3 TYR 5 HB1 TYR 5 -5.593 13.436 -23.519 32 HD1 TYR 5 HD1 TYR 5 -6.891 14.206 -21.363 33 HD2 TYR 5 HD2 TYR 5 -7.854 15.465 -25.356 34 HE1 TYR 5 HE1 TYR 5 -9.182 14.803 -20.623 35 HE2 TYR 5 HE2 TYR 5 -10.144 16.062 -24.615 36 HH TYR 5 HH TYR 5 -11.288 16.679 -22.497 37 H PHE 6 HN PHE 6 -6.222 17.545 -23.209 38 HA PHE 6 HA PHE 6 -4.539 19.221 -24.794 39 HB2 PHE 6 HB2 PHE 6 -6.849 17.829 -26.105 40 HB3 PHE 6 HB1 PHE 6 -6.428 19.469 -26.597 41 HD1 PHE 6 HD1 PHE 6 -3.786 19.850 -26.919 42 HD2 PHE 6 HD2 PHE 6 -5.809 16.073 -27.226 43 HE1 PHE 6 HE1 PHE 6 -1.921 18.962 -28.290 44 HE2 PHE 6 HE2 PHE 6 -3.943 15.185 -28.596 45 HZ PHE 6 HZ PHE 6 -1.999 16.629 -29.129 46 H ILE 7 HN ILE 7 -4.877 21.184 -23.990 47 HA ILE 7 HA ILE 7 -5.921 23.033 -23.111 48 HB ILE 7 HB ILE 7 -8.522 21.761 -23.975 49 HG12 ILE 7 HG12 ILE 7 -6.481 23.348 -25.562 50 HG13 ILE 7 HG11 ILE 7 -7.053 21.713 -25.898 51 HG21 ILE 7 HG21 ILE 7 -7.733 24.678 -23.883 52 HG22 ILE 7 HG22 ILE 7 -8.439 23.855 -22.492 53 HG23 ILE 7 HG23 ILE 7 -9.354 23.991 -23.993 54 HD11 ILE 7 HD11 ILE 7 -8.585 24.306 -26.135 55 HD12 ILE 7 HD12 ILE 7 -9.397 22.742 -26.085 56 HD13 ILE 7 HD13 ILE 7 -8.271 23.109 -27.391 57 H MET 8 HN MET 8 -7.162 19.864 -22.320 58 HA MET 8 HA MET 8 -7.418 20.688 -19.521 59 HB2 MET 8 HB2 MET 8 -9.645 19.359 -21.084 60 HB3 MET 8 HB1 MET 8 -9.626 19.562 -19.332 61 HG2 MET 8 HG2 MET 8 -9.377 22.041 -19.695 62 HG3 MET 8 HG1 MET 8 -9.622 21.759 -21.419 63 HE1 MET 8 HE1 MET 8 -13.047 20.485 -21.884 64 HE2 MET 8 HE2 MET 8 -12.001 19.246 -21.197 65 HE3 MET 8 HE3 MET 8 -11.340 20.410 -22.342 Start of MODEL 4 1 H1 TYR 1 HT1 TYR 1 -9.248 9.156 -21.689 2 H2 TYR 1 HT2 TYR 1 -10.812 9.763 -21.419 3 H3 TYR 1 HT3 TYR 1 -10.470 8.126 -21.119 4 HA TYR 1 HA TYR 1 -10.568 9.268 -19.035 5 HB2 TYR 1 HB2 TYR 1 -8.367 8.692 -18.182 6 HB3 TYR 1 HB1 TYR 1 -8.832 7.494 -19.391 7 HD1 TYR 1 HD2 TYR 1 -6.633 10.354 -18.654 8 HD2 TYR 1 HD1 TYR 1 -7.762 7.427 -21.586 9 HE1 TYR 1 HE2 TYR 1 -4.602 10.893 -19.973 10 HE2 TYR 1 HE1 TYR 1 -5.733 7.964 -22.906 11 HH TYR 1 HH TYR 1 -3.695 10.687 -22.112 12 H SER 2 HN SER 2 -8.410 10.764 -21.395 13 HA SER 2 HA SER 2 -7.439 12.853 -21.486 14 HB2 SER 2 HB2 SER 2 -10.069 13.173 -21.543 15 HB3 SER 2 HB1 SER 2 -9.780 13.961 -19.995 16 HG SER 2 HG SER 2 -8.021 14.631 -22.012 17 H THR 3 HN THR 3 -5.668 12.920 -20.198 18 HA THR 3 HA THR 3 -5.807 14.378 -17.742 19 HB THR 3 HB THR 3 -4.962 11.484 -17.505 20 HG1 THR 3 HG1 THR 3 -7.241 11.794 -17.827 21 HG21 THR 3 HG21 THR 3 -5.388 13.715 -15.498 22 HG22 THR 3 HG22 THR 3 -3.849 12.976 -15.936 23 HG23 THR 3 HG23 THR 3 -5.063 12.035 -15.071 24 H CYS 4 HN CYS 4 -2.729 15.029 -19.439 25 HA CYS 4 HA CYS 4 -5.666 15.233 -19.530 26 HB2 CYS 4 HB2 CYS 4 -4.218 16.707 -17.741 27 HB3 CYS 4 HB1 CYS 4 -4.265 17.791 -19.131 28 H TYR 5 HN TYR 5 -2.536 16.437 -20.544 29 HA TYR 5 HA TYR 5 -1.918 17.466 -22.564 30 HB2 TYR 5 HB2 TYR 5 -1.842 15.768 -24.308 31 HB3 TYR 5 HB1 TYR 5 -1.474 15.029 -22.749 32 HD1 TYR 5 HD1 TYR 5 -3.345 13.846 -21.484 33 HD2 TYR 5 HD2 TYR 5 -3.696 15.040 -25.595 34 HE1 TYR 5 HE1 TYR 5 -5.240 12.274 -21.779 35 HE2 TYR 5 HE2 TYR 5 -5.590 13.468 -25.890 36 HH TYR 5 HH TYR 5 -6.928 11.999 -24.911 37 H PHE 6 HN PHE 6 -3.301 19.226 -22.855 38 HA PHE 6 HA PHE 6 -4.862 20.495 -23.963 39 HB2 PHE 6 HB2 PHE 6 -4.546 18.164 -25.852 40 HB3 PHE 6 HB1 PHE 6 -5.592 19.537 -26.218 41 HD1 PHE 6 HD1 PHE 6 -2.095 18.527 -25.480 42 HD2 PHE 6 HD2 PHE 6 -4.689 21.661 -26.859 43 HE1 PHE 6 HE1 PHE 6 -0.122 19.834 -26.224 44 HE2 PHE 6 HE2 PHE 6 -2.716 22.967 -27.602 45 HZ PHE 6 HZ PHE 6 -0.433 22.053 -27.285 46 H ILE 7 HN ILE 7 -7.150 20.639 -24.551 47 HA ILE 7 HA ILE 7 -9.382 20.178 -24.243 48 HB ILE 7 HB ILE 7 -8.563 17.297 -23.847 49 HG12 ILE 7 HG12 ILE 7 -7.699 18.611 -25.974 50 HG13 ILE 7 HG11 ILE 7 -8.412 17.006 -26.155 51 HG21 ILE 7 HG21 ILE 7 -10.836 16.984 -24.946 52 HG22 ILE 7 HG22 ILE 7 -11.088 18.715 -24.727 53 HG23 ILE 7 HG23 ILE 7 -10.874 17.670 -23.322 54 HD11 ILE 7 HD11 ILE 7 -10.466 17.871 -26.923 55 HD12 ILE 7 HD12 ILE 7 -9.268 18.895 -27.716 56 HD13 ILE 7 HD13 ILE 7 -10.127 19.482 -26.291 57 H MET 8 HN MET 8 -7.319 18.283 -22.043 58 HA MET 8 HA MET 8 -8.783 19.431 -19.772 59 HB2 MET 8 HB2 MET 8 -8.250 16.465 -20.067 60 HB3 MET 8 HB1 MET 8 -9.034 17.259 -18.701 61 HG2 MET 8 HG2 MET 8 -10.669 18.187 -20.537 62 HG3 MET 8 HG1 MET 8 -10.074 16.824 -21.485 63 HE1 MET 8 HE1 MET 8 -12.336 18.156 -18.903 64 HE2 MET 8 HE2 MET 8 -11.117 17.629 -17.744 65 HE3 MET 8 HE3 MET 8 -12.698 16.851 -17.764 Start of MODEL 5 1 H1 TYR 1 HT1 TYR 1 -9.764 7.963 -21.387 2 H2 TYR 1 HT2 TYR 1 -8.919 6.636 -20.745 3 H3 TYR 1 HT3 TYR 1 -8.330 7.436 -22.124 4 HA TYR 1 HA TYR 1 -8.431 8.445 -19.340 5 HB2 TYR 1 HB2 TYR 1 -6.509 7.011 -19.990 6 HB3 TYR 1 HB1 TYR 1 -6.162 8.108 -21.327 7 HD1 TYR 1 HD1 TYR 1 -5.608 10.531 -20.823 8 HD2 TYR 1 HD2 TYR 1 -5.795 7.509 -17.776 9 HE1 TYR 1 HE1 TYR 1 -4.316 11.993 -19.293 10 HE2 TYR 1 HE2 TYR 1 -4.504 8.971 -16.246 11 HH TYR 1 HH TYR 1 -2.892 10.872 -16.446 12 H SER 2 HN SER 2 -8.112 10.643 -19.025 13 HA SER 2 HA SER 2 -7.522 12.471 -21.137 14 HB2 SER 2 HB2 SER 2 -9.589 12.656 -22.011 15 HB3 SER 2 HB1 SER 2 -10.314 11.745 -20.688 16 HG SER 2 HG SER 2 -10.651 13.562 -19.606 17 H THR 3 HN THR 3 -6.037 13.229 -19.606 18 HA THR 3 HA THR 3 -6.597 15.427 -18.116 19 HB THR 3 HB THR 3 -7.142 12.922 -16.535 20 HG1 THR 3 HG1 THR 3 -9.033 13.751 -16.890 21 HG21 THR 3 HG21 THR 3 -5.737 13.861 -14.981 22 HG22 THR 3 HG22 THR 3 -7.180 14.814 -14.630 23 HG23 THR 3 HG23 THR 3 -5.908 15.483 -15.653 24 H CYS 4 HN CYS 4 -3.095 15.006 -18.262 25 HA CYS 4 HA CYS 4 -5.688 15.959 -19.301 26 HB2 CYS 4 HB2 CYS 4 -3.993 17.622 -18.398 27 HB3 CYS 4 HB1 CYS 4 -2.976 17.199 -19.775 28 H TYR 5 HN TYR 5 -5.560 16.666 -21.631 29 HA TYR 5 HA TYR 5 -4.055 14.713 -23.256 30 HB2 TYR 5 HB2 TYR 5 -6.262 14.854 -24.727 31 HB3 TYR 5 HB1 TYR 5 -6.116 13.696 -23.405 32 HD1 TYR 5 HD1 TYR 5 -6.836 14.586 -21.029 33 HD2 TYR 5 HD2 TYR 5 -8.081 16.322 -24.756 34 HE1 TYR 5 HE1 TYR 5 -8.773 15.639 -19.892 35 HE2 TYR 5 HE2 TYR 5 -10.017 17.375 -23.618 36 HH TYR 5 HH TYR 5 -10.802 16.640 -20.269 37 H PHE 6 HN PHE 6 -6.137 17.608 -23.443 38 HA PHE 6 HA PHE 6 -4.099 19.041 -24.908 39 HB2 PHE 6 HB2 PHE 6 -6.693 18.258 -26.256 40 HB3 PHE 6 HB1 PHE 6 -5.600 19.504 -26.858 41 HD1 PHE 6 HD1 PHE 6 -3.009 18.693 -26.875 42 HD2 PHE 6 HD2 PHE 6 -6.448 16.137 -27.176 43 HE1 PHE 6 HE1 PHE 6 -1.619 16.951 -27.963 44 HE2 PHE 6 HE2 PHE 6 -5.058 14.395 -28.264 45 HZ PHE 6 HZ PHE 6 -2.644 14.801 -28.658 46 H ILE 7 HN ILE 7 -7.589 18.993 -24.166 47 HA ILE 7 HA ILE 7 -7.772 21.841 -23.926 48 HB ILE 7 HB ILE 7 -9.684 19.820 -22.754 49 HG12 ILE 7 HG12 ILE 7 -9.359 20.779 -25.610 50 HG13 ILE 7 HG11 ILE 7 -9.336 19.114 -25.029 51 HG21 ILE 7 HG21 ILE 7 -11.283 21.553 -22.925 52 HG22 ILE 7 HG22 ILE 7 -10.282 22.483 -24.042 53 HG23 ILE 7 HG23 ILE 7 -9.834 22.370 -22.340 54 HD11 ILE 7 HD11 ILE 7 -11.515 19.405 -25.927 55 HD12 ILE 7 HD12 ILE 7 -11.689 21.000 -25.195 56 HD13 ILE 7 HD13 ILE 7 -11.725 19.556 -24.182 57 H MET 8 HN MET 8 -7.598 19.158 -21.600 58 HA MET 8 HA MET 8 -6.470 20.978 -19.615 59 HB2 MET 8 HB2 MET 8 -8.975 19.361 -19.089 60 HB3 MET 8 HB1 MET 8 -8.068 20.264 -17.876 61 HG2 MET 8 HG2 MET 8 -8.416 22.329 -19.315 62 HG3 MET 8 HG1 MET 8 -9.548 21.373 -20.271 63 HE1 MET 8 HE1 MET 8 -9.779 22.977 -16.075 64 HE2 MET 8 HE2 MET 8 -8.372 22.592 -17.062 65 HE3 MET 8 HE3 MET 8 -9.134 21.330 -16.097 Start of MODEL 6 1 H1 TYR 1 HT1 TYR 1 -7.502 6.434 -21.285 2 H2 TYR 1 HT2 TYR 1 -8.843 6.423 -20.240 3 H3 TYR 1 HT3 TYR 1 -7.445 5.538 -19.846 4 HA TYR 1 HA TYR 1 -7.696 7.653 -18.589 5 HB2 TYR 1 HB2 TYR 1 -5.504 6.514 -18.960 6 HB3 TYR 1 HB1 TYR 1 -5.287 7.473 -20.424 7 HD1 TYR 1 HD1 TYR 1 -5.262 10.010 -20.236 8 HD2 TYR 1 HD2 TYR 1 -5.009 7.417 -16.821 9 HE1 TYR 1 HE1 TYR 1 -4.369 11.884 -18.879 10 HE2 TYR 1 HE2 TYR 1 -4.116 9.290 -15.464 11 HH TYR 1 HH TYR 1 -3.967 11.619 -15.421 12 H SER 2 HN SER 2 -7.839 9.886 -18.654 13 HA SER 2 HA SER 2 -7.474 11.411 -21.047 14 HB2 SER 2 HB2 SER 2 -9.614 10.330 -21.619 15 HB3 SER 2 HB1 SER 2 -10.320 10.939 -20.124 16 HG SER 2 HG SER 2 -10.456 12.869 -20.978 17 H THR 3 HN THR 3 -6.280 12.795 -19.772 18 HA THR 3 HA THR 3 -7.229 15.049 -18.713 19 HB THR 3 HB THR 3 -7.615 12.837 -16.713 20 HG1 THR 3 HG1 THR 3 -9.567 13.385 -17.194 21 HG21 THR 3 HG21 THR 3 -6.840 15.694 -16.228 22 HG22 THR 3 HG22 THR 3 -6.342 14.242 -15.362 23 HG23 THR 3 HG23 THR 3 -7.958 14.902 -15.118 24 H CYS 4 HN CYS 4 -3.792 15.416 -18.337 25 HA CYS 4 HA CYS 4 -6.437 16.126 -19.359 26 HB2 CYS 4 HB2 CYS 4 -4.886 17.918 -18.669 27 HB3 CYS 4 HB1 CYS 4 -3.731 17.376 -19.887 28 H TYR 5 HN TYR 5 -6.420 16.699 -21.821 29 HA TYR 5 HA TYR 5 -4.784 14.783 -23.362 30 HB2 TYR 5 HB2 TYR 5 -7.078 14.839 -24.814 31 HB3 TYR 5 HB1 TYR 5 -6.711 13.603 -23.610 32 HD1 TYR 5 HD2 TYR 5 -7.739 13.651 -21.390 33 HD2 TYR 5 HD1 TYR 5 -8.645 16.650 -24.328 34 HE1 TYR 5 HE2 TYR 5 -9.687 14.384 -20.042 35 HE2 TYR 5 HE1 TYR 5 -10.593 17.383 -22.980 36 HH TYR 5 HH TYR 5 -11.416 15.761 -19.909 37 H PHE 6 HN PHE 6 -6.496 17.825 -23.175 38 HA PHE 6 HA PHE 6 -4.742 19.061 -25.054 39 HB2 PHE 6 HB2 PHE 6 -7.454 18.184 -25.975 40 HB3 PHE 6 HB1 PHE 6 -6.789 19.703 -26.577 41 HD1 PHE 6 HD1 PHE 6 -4.191 19.530 -27.269 42 HD2 PHE 6 HD2 PHE 6 -6.974 16.259 -27.191 43 HE1 PHE 6 HE1 PHE 6 -2.762 18.276 -28.862 44 HE2 PHE 6 HE2 PHE 6 -5.546 15.005 -28.784 45 HZ PHE 6 HZ PHE 6 -3.439 16.013 -29.620 46 H ILE 7 HN ILE 7 -4.505 21.035 -24.246 47 HA ILE 7 HA ILE 7 -4.984 23.091 -23.333 48 HB ILE 7 HB ILE 7 -7.896 22.422 -23.787 49 HG12 ILE 7 HG12 ILE 7 -5.796 23.504 -25.688 50 HG13 ILE 7 HG11 ILE 7 -6.762 22.042 -25.887 51 HG21 ILE 7 HG21 ILE 7 -7.152 24.455 -22.404 52 HG22 ILE 7 HG22 ILE 7 -8.217 24.782 -23.771 53 HG23 ILE 7 HG23 ILE 7 -6.487 25.094 -23.906 54 HD11 ILE 7 HD11 ILE 7 -7.833 23.669 -27.249 55 HD12 ILE 7 HD12 ILE 7 -7.685 24.916 -26.011 56 HD13 ILE 7 HD13 ILE 7 -8.817 23.581 -25.788 57 H MET 8 HN MET 8 -7.040 20.413 -22.289 58 HA MET 8 HA MET 8 -6.631 21.271 -19.501 59 HB2 MET 8 HB2 MET 8 -9.271 20.538 -20.782 60 HB3 MET 8 HB1 MET 8 -9.017 20.595 -19.036 61 HG2 MET 8 HG2 MET 8 -8.447 22.924 -20.888 62 HG3 MET 8 HG1 MET 8 -9.964 22.722 -20.009 63 HE1 MET 8 HE1 MET 8 -7.688 25.587 -18.493 64 HE2 MET 8 HE2 MET 8 -8.447 25.099 -20.006 65 HE3 MET 8 HE3 MET 8 -6.741 24.755 -19.734 Start of MODEL 7 1 H1 TYR 1 HT1 TYR 1 -8.264 6.754 -21.665 2 H2 TYR 1 HT2 TYR 1 -9.152 6.455 -20.247 3 H3 TYR 1 HT3 TYR 1 -7.678 5.653 -20.514 4 HA TYR 1 HA TYR 1 -7.741 7.658 -18.914 5 HB2 TYR 1 HB2 TYR 1 -5.719 6.423 -19.777 6 HB3 TYR 1 HB1 TYR 1 -5.667 7.562 -21.122 7 HD1 TYR 1 HD1 TYR 1 -5.501 10.060 -20.593 8 HD2 TYR 1 HD2 TYR 1 -4.799 6.990 -17.672 9 HE1 TYR 1 HE1 TYR 1 -4.295 11.692 -19.169 10 HE2 TYR 1 HE2 TYR 1 -3.593 8.622 -16.247 11 HH TYR 1 HH TYR 1 -2.257 11.101 -17.020 12 H SER 2 HN SER 2 -7.815 9.883 -18.807 13 HA SER 2 HA SER 2 -7.698 11.587 -21.092 14 HB2 SER 2 HB2 SER 2 -10.003 10.425 -21.250 15 HB3 SER 2 HB1 SER 2 -10.444 11.425 -19.869 16 HG SER 2 HG SER 2 -10.772 12.919 -21.304 17 H THR 3 HN THR 3 -6.181 12.457 -19.520 18 HA THR 3 HA THR 3 -6.917 14.789 -18.315 19 HB THR 3 HB THR 3 -7.381 12.438 -16.503 20 HG1 THR 3 HG1 THR 3 -9.272 13.223 -16.993 21 HG21 THR 3 HG21 THR 3 -6.327 15.160 -15.791 22 HG22 THR 3 HG22 THR 3 -5.869 13.587 -15.141 23 HG23 THR 3 HG23 THR 3 -7.407 14.317 -14.680 24 H CYS 4 HN CYS 4 -3.460 14.908 -18.070 25 HA CYS 4 HA CYS 4 -6.109 15.931 -18.764 26 HB2 CYS 4 HB2 CYS 4 -3.751 17.174 -18.076 27 HB3 CYS 4 HB1 CYS 4 -3.782 17.357 -19.830 28 H TYR 5 HN TYR 5 -6.093 16.986 -21.090 29 HA TYR 5 HA TYR 5 -4.663 15.715 -23.183 30 HB2 TYR 5 HB2 TYR 5 -6.491 14.363 -24.139 31 HB3 TYR 5 HB1 TYR 5 -6.008 13.763 -22.553 32 HD1 TYR 5 HD1 TYR 5 -7.371 14.432 -20.518 33 HD2 TYR 5 HD2 TYR 5 -8.702 15.137 -24.541 34 HE1 TYR 5 HE1 TYR 5 -9.692 14.733 -19.698 35 HE2 TYR 5 HE2 TYR 5 -11.023 15.437 -23.721 36 HH TYR 5 HH TYR 5 -12.097 14.433 -20.840 37 H PHE 6 HN PHE 6 -4.509 17.555 -24.328 38 HA PHE 6 HA PHE 6 -5.108 19.378 -25.590 39 HB2 PHE 6 HB2 PHE 6 -7.550 17.634 -25.812 40 HB3 PHE 6 HB1 PHE 6 -7.490 19.218 -26.584 41 HD1 PHE 6 HD1 PHE 6 -5.951 15.854 -26.464 42 HD2 PHE 6 HD2 PHE 6 -6.066 19.642 -28.488 43 HE1 PHE 6 HE1 PHE 6 -4.630 14.896 -28.330 44 HE2 PHE 6 HE2 PHE 6 -4.746 18.682 -30.355 45 HZ PHE 6 HZ PHE 6 -4.027 16.311 -30.277 46 H ILE 7 HN ILE 7 -5.846 21.422 -25.226 47 HA ILE 7 HA ILE 7 -6.836 23.186 -24.136 48 HB ILE 7 HB ILE 7 -8.872 21.202 -23.117 49 HG12 ILE 7 HG12 ILE 7 -8.640 22.585 -25.804 50 HG13 ILE 7 HG11 ILE 7 -8.750 20.851 -25.497 51 HG21 ILE 7 HG21 ILE 7 -10.295 23.093 -22.913 52 HG22 ILE 7 HG22 ILE 7 -9.237 24.095 -23.906 53 HG23 ILE 7 HG23 ILE 7 -8.740 23.633 -22.277 54 HD11 ILE 7 HD11 ILE 7 -10.901 22.944 -25.159 55 HD12 ILE 7 HD12 ILE 7 -11.019 21.357 -24.399 56 HD13 ILE 7 HD13 ILE 7 -10.942 21.491 -26.156 57 H MET 8 HN MET 8 -6.760 20.198 -22.217 58 HA MET 8 HA MET 8 -5.448 21.686 -20.052 59 HB2 MET 8 HB2 MET 8 -7.844 19.881 -19.627 60 HB3 MET 8 HB1 MET 8 -6.903 20.671 -18.361 61 HG2 MET 8 HG2 MET 8 -8.458 22.087 -20.548 62 HG3 MET 8 HG1 MET 8 -8.946 21.958 -18.858 63 HE1 MET 8 HE1 MET 8 -7.650 22.498 -17.009 64 HE2 MET 8 HE2 MET 8 -6.726 23.987 -16.822 65 HE3 MET 8 HE3 MET 8 -5.904 22.502 -17.294 Start of MODEL 8 1 H1 TYR 1 HT1 TYR 1 -9.484 8.928 -21.323 2 H2 TYR 1 HT2 TYR 1 -10.765 10.018 -21.083 3 H3 TYR 1 HT3 TYR 1 -10.957 8.377 -20.691 4 HA TYR 1 HA TYR 1 -10.634 9.447 -18.647 5 HB2 TYR 1 HB2 TYR 1 -8.536 8.487 -17.882 6 HB3 TYR 1 HB1 TYR 1 -9.266 7.383 -19.049 7 HD1 TYR 1 HD1 TYR 1 -6.701 10.051 -18.640 8 HD2 TYR 1 HD2 TYR 1 -8.179 6.855 -21.101 9 HE1 TYR 1 HE1 TYR 1 -4.669 10.200 -20.054 10 HE2 TYR 1 HE2 TYR 1 -6.147 7.004 -22.514 11 HH TYR 1 HH TYR 1 -4.059 7.868 -22.645 12 H SER 2 HN SER 2 -8.425 10.544 -21.158 13 HA SER 2 HA SER 2 -7.205 12.476 -21.406 14 HB2 SER 2 HB2 SER 2 -8.473 14.339 -21.159 15 HB3 SER 2 HB1 SER 2 -9.742 13.204 -20.710 16 HG SER 2 HG SER 2 -7.885 14.288 -18.862 17 H THR 3 HN THR 3 -5.223 12.595 -20.583 18 HA THR 3 HA THR 3 -4.520 11.945 -17.941 19 HB THR 3 HB THR 3 -2.846 13.784 -19.625 20 HG1 THR 3 HG1 THR 3 -2.299 12.090 -20.909 21 HG21 THR 3 HG21 THR 3 -2.194 12.907 -17.312 22 HG22 THR 3 HG22 THR 3 -1.035 12.619 -18.609 23 HG23 THR 3 HG23 THR 3 -2.087 11.315 -18.060 24 H CYS 4 HN CYS 4 -5.021 16.025 -18.079 25 HA CYS 4 HA CYS 4 -4.951 14.094 -20.315 26 HB2 CYS 4 HB2 CYS 4 -6.447 15.453 -21.485 27 HB3 CYS 4 HB1 CYS 4 -7.022 15.599 -19.824 28 H TYR 5 HN TYR 5 -4.659 15.846 -22.394 29 HA TYR 5 HA TYR 5 -1.896 16.833 -21.998 30 HB2 TYR 5 HB2 TYR 5 -2.095 16.297 -24.689 31 HB3 TYR 5 HB1 TYR 5 -1.357 15.231 -23.493 32 HD1 TYR 5 HD2 TYR 5 -2.565 13.294 -22.606 33 HD2 TYR 5 HD1 TYR 5 -4.346 15.877 -25.541 34 HE1 TYR 5 HE2 TYR 5 -4.326 11.600 -23.029 35 HE2 TYR 5 HE1 TYR 5 -6.107 14.182 -25.964 36 HH TYR 5 HH TYR 5 -6.793 12.104 -25.545 37 H PHE 6 HN PHE 6 -5.044 17.367 -23.420 38 HA PHE 6 HA PHE 6 -4.545 20.197 -23.608 39 HB2 PHE 6 HB2 PHE 6 -4.728 18.512 -26.099 40 HB3 PHE 6 HB1 PHE 6 -5.192 20.214 -26.098 41 HD1 PHE 6 HD1 PHE 6 -3.401 21.756 -24.735 42 HD2 PHE 6 HD2 PHE 6 -2.543 18.055 -26.741 43 HE1 PHE 6 HE1 PHE 6 -1.014 22.407 -24.916 44 HE2 PHE 6 HE2 PHE 6 -0.156 18.707 -26.922 45 HZ PHE 6 HZ PHE 6 0.608 20.883 -26.010 46 H ILE 7 HN ILE 7 -6.450 21.398 -23.853 47 HA ILE 7 HA ILE 7 -8.701 21.827 -23.701 48 HB ILE 7 HB ILE 7 -9.124 19.075 -24.875 49 HG12 ILE 7 HG12 ILE 7 -8.453 21.706 -26.230 50 HG13 ILE 7 HG11 ILE 7 -7.510 20.216 -26.285 51 HG21 ILE 7 HG21 ILE 7 -11.204 19.964 -25.633 52 HG22 ILE 7 HG22 ILE 7 -10.719 21.617 -25.254 53 HG23 ILE 7 HG23 ILE 7 -11.060 20.476 -23.952 54 HD11 ILE 7 HD11 ILE 7 -10.201 20.771 -27.539 55 HD12 ILE 7 HD12 ILE 7 -9.616 19.127 -27.288 56 HD13 ILE 7 HD13 ILE 7 -8.718 20.233 -28.328 57 H MET 8 HN MET 8 -7.453 18.812 -22.490 58 HA MET 8 HA MET 8 -9.444 18.911 -20.308 59 HB2 MET 8 HB2 MET 8 -8.481 16.514 -21.868 60 HB3 MET 8 HB1 MET 8 -9.233 16.367 -20.279 61 HG2 MET 8 HG2 MET 8 -10.511 17.809 -22.617 62 HG3 MET 8 HG1 MET 8 -10.850 16.131 -22.197 63 HE1 MET 8 HE1 MET 8 -10.978 16.311 -18.729 64 HE2 MET 8 HE2 MET 8 -11.392 15.316 -20.124 65 HE3 MET 8 HE3 MET 8 -12.673 15.982 -19.114 Start of MODEL 9 1 H1 TYR 1 HT1 TYR 1 -9.472 9.693 -20.416 2 H2 TYR 1 HT2 TYR 1 -10.686 8.994 -19.456 3 H3 TYR 1 HT3 TYR 1 -9.460 8.023 -20.118 4 HA TYR 1 HA TYR 1 -9.438 8.970 -17.618 5 HB2 TYR 1 HB2 TYR 1 -7.013 8.431 -17.670 6 HB3 TYR 1 HB1 TYR 1 -7.975 7.217 -18.514 7 HD1 TYR 1 HD2 TYR 1 -7.935 7.038 -20.952 8 HD2 TYR 1 HD1 TYR 1 -5.588 9.993 -18.900 9 HE1 TYR 1 HE2 TYR 1 -6.633 7.442 -23.023 10 HE2 TYR 1 HE1 TYR 1 -4.286 10.397 -20.972 11 HH TYR 1 HH TYR 1 -4.421 10.102 -23.313 12 H SER 2 HN SER 2 -8.222 10.663 -20.457 13 HA SER 2 HA SER 2 -7.168 12.717 -20.680 14 HB2 SER 2 HB2 SER 2 -9.737 12.967 -19.365 15 HB3 SER 2 HB1 SER 2 -8.658 14.279 -18.898 16 HG SER 2 HG SER 2 -9.413 13.460 -21.506 17 H THR 3 HN THR 3 -5.125 12.535 -19.824 18 HA THR 3 HA THR 3 -4.485 12.393 -17.087 19 HB THR 3 HB THR 3 -2.788 13.548 -19.313 20 HG1 THR 3 HG1 THR 3 -3.064 10.890 -18.362 21 HG21 THR 3 HG21 THR 3 -0.926 12.776 -17.871 22 HG22 THR 3 HG22 THR 3 -2.095 12.280 -16.648 23 HG23 THR 3 HG23 THR 3 -1.921 13.986 -17.061 24 H CYS 4 HN CYS 4 -4.713 16.372 -18.086 25 HA CYS 4 HA CYS 4 -4.775 14.003 -19.855 26 HB2 CYS 4 HB2 CYS 4 -6.272 15.146 -21.275 27 HB3 CYS 4 HB1 CYS 4 -6.846 15.520 -19.649 28 H TYR 5 HN TYR 5 -4.738 15.705 -22.192 29 HA TYR 5 HA TYR 5 -1.890 16.503 -22.204 30 HB2 TYR 5 HB2 TYR 5 -2.263 15.675 -24.755 31 HB3 TYR 5 HB1 TYR 5 -1.627 14.637 -23.478 32 HD1 TYR 5 HD1 TYR 5 -3.460 13.445 -21.982 33 HD2 TYR 5 HD2 TYR 5 -4.144 14.965 -25.942 34 HE1 TYR 5 HE1 TYR 5 -5.424 11.948 -22.218 35 HE2 TYR 5 HE2 TYR 5 -6.107 13.468 -26.177 36 HH TYR 5 HH TYR 5 -6.785 10.954 -23.894 37 H PHE 6 HN PHE 6 -5.136 16.977 -23.442 38 HA PHE 6 HA PHE 6 -4.593 19.754 -23.973 39 HB2 PHE 6 HB2 PHE 6 -4.973 17.810 -26.243 40 HB3 PHE 6 HB1 PHE 6 -5.411 19.511 -26.403 41 HD1 PHE 6 HD1 PHE 6 -3.518 21.165 -25.364 42 HD2 PHE 6 HD2 PHE 6 -2.835 17.231 -26.949 43 HE1 PHE 6 HE1 PHE 6 -1.141 21.742 -25.774 44 HE2 PHE 6 HE2 PHE 6 -0.458 17.809 -27.358 45 HZ PHE 6 HZ PHE 6 0.390 20.065 -26.769 46 H ILE 7 HN ILE 7 -6.472 20.975 -24.149 47 HA ILE 7 HA ILE 7 -8.696 21.486 -23.881 48 HB ILE 7 HB ILE 7 -9.275 18.668 -24.803 49 HG12 ILE 7 HG12 ILE 7 -8.611 21.160 -26.401 50 HG13 ILE 7 HG11 ILE 7 -7.736 19.628 -26.410 51 HG21 ILE 7 HG21 ILE 7 -11.101 20.206 -23.868 52 HG22 ILE 7 HG22 ILE 7 -11.377 19.563 -25.487 53 HG23 ILE 7 HG23 ILE 7 -10.819 21.224 -25.280 54 HD11 ILE 7 HD11 ILE 7 -10.495 20.201 -27.498 55 HD12 ILE 7 HD12 ILE 7 -9.936 18.559 -27.189 56 HD13 ILE 7 HD13 ILE 7 -9.094 19.571 -28.362 57 H MET 8 HN MET 8 -7.433 18.543 -22.521 58 HA MET 8 HA MET 8 -9.228 18.892 -20.203 59 HB2 MET 8 HB2 MET 8 -8.492 16.303 -21.583 60 HB3 MET 8 HB1 MET 8 -9.233 16.384 -19.985 61 HG2 MET 8 HG2 MET 8 -11.127 17.676 -20.965 62 HG3 MET 8 HG1 MET 8 -10.403 17.478 -22.561 63 HE1 MET 8 HE1 MET 8 -12.481 16.360 -23.579 64 HE2 MET 8 HE2 MET 8 -13.281 16.701 -22.048 65 HE3 MET 8 HE3 MET 8 -13.425 15.101 -22.771 Start of MODEL 10 1 H1 TYR 1 HT1 TYR 1 -11.705 9.199 -20.039 2 H2 TYR 1 HT2 TYR 1 -11.265 8.267 -21.391 3 H3 TYR 1 HT3 TYR 1 -11.339 9.961 -21.510 4 HA TYR 1 HA TYR 1 -9.576 8.984 -19.441 5 HB2 TYR 1 HB2 TYR 1 -9.230 7.284 -21.220 6 HB3 TYR 1 HB1 TYR 1 -8.904 8.579 -22.371 7 HD1 TYR 1 HD1 TYR 1 -6.922 10.079 -22.037 8 HD2 TYR 1 HD2 TYR 1 -7.579 6.580 -19.634 9 HE1 TYR 1 HE1 TYR 1 -4.556 10.143 -21.296 10 HE2 TYR 1 HE2 TYR 1 -5.213 6.644 -18.894 11 HH TYR 1 HH TYR 1 -3.384 8.872 -18.782 12 H SER 2 HN SER 2 -7.933 10.505 -19.127 13 HA SER 2 HA SER 2 -7.258 12.582 -20.906 14 HB2 SER 2 HB2 SER 2 -9.722 12.991 -19.459 15 HB3 SER 2 HB1 SER 2 -8.526 14.192 -18.982 16 HG SER 2 HG SER 2 -9.526 13.585 -21.559 17 H THR 3 HN THR 3 -5.193 12.652 -20.265 18 HA THR 3 HA THR 3 -4.245 12.121 -17.673 19 HB THR 3 HB THR 3 -3.033 13.575 -20.023 20 HG1 THR 3 HG1 THR 3 -2.938 11.019 -18.881 21 HG21 THR 3 HG21 THR 3 -1.905 14.565 -18.196 22 HG22 THR 3 HG22 THR 3 -0.866 13.219 -18.667 23 HG23 THR 3 HG23 THR 3 -1.925 13.067 -17.265 24 H CYS 4 HN CYS 4 -4.856 16.181 -17.917 25 HA CYS 4 HA CYS 4 -4.971 14.168 -20.073 26 HB2 CYS 4 HB2 CYS 4 -6.035 16.485 -21.114 27 HB3 CYS 4 HB1 CYS 4 -6.968 15.161 -20.415 28 H TYR 5 HN TYR 5 -4.749 16.054 -22.208 29 HA TYR 5 HA TYR 5 -2.092 17.253 -21.894 30 HB2 TYR 5 HB2 TYR 5 -1.895 16.017 -24.362 31 HB3 TYR 5 HB1 TYR 5 -1.108 15.482 -22.876 32 HD1 TYR 5 HD1 TYR 5 -4.566 15.353 -24.349 33 HD2 TYR 5 HD2 TYR 5 -1.398 13.236 -22.364 34 HE1 TYR 5 HE1 TYR 5 -5.939 13.287 -24.362 35 HE2 TYR 5 HE2 TYR 5 -2.770 11.170 -22.378 36 HH TYR 5 HH TYR 5 -5.751 10.957 -24.169 37 H PHE 6 HN PHE 6 -5.214 17.327 -23.075 38 HA PHE 6 HA PHE 6 -4.788 19.845 -24.389 39 HB2 PHE 6 HB2 PHE 6 -5.283 17.367 -26.010 40 HB3 PHE 6 HB1 PHE 6 -5.922 18.919 -26.551 41 HD1 PHE 6 HD1 PHE 6 -4.123 20.934 -26.271 42 HD2 PHE 6 HD2 PHE 6 -3.182 16.778 -26.812 43 HE1 PHE 6 HE1 PHE 6 -1.885 21.554 -27.141 44 HE2 PHE 6 HE2 PHE 6 -0.944 17.398 -27.682 45 HZ PHE 6 HZ PHE 6 -0.295 19.786 -27.846 46 H ILE 7 HN ILE 7 -6.609 21.051 -24.322 47 HA ILE 7 HA ILE 7 -8.785 21.654 -23.892 48 HB ILE 7 HB ILE 7 -9.517 18.780 -24.471 49 HG12 ILE 7 HG12 ILE 7 -8.946 21.084 -26.358 50 HG13 ILE 7 HG11 ILE 7 -8.141 19.515 -26.315 51 HG21 ILE 7 HG21 ILE 7 -11.659 19.672 -25.023 52 HG22 ILE 7 HG22 ILE 7 -11.047 21.326 -25.042 53 HG23 ILE 7 HG23 ILE 7 -11.202 20.460 -23.514 54 HD11 ILE 7 HD11 ILE 7 -10.455 18.495 -26.760 55 HD12 ILE 7 HD12 ILE 7 -9.701 19.354 -28.103 56 HD13 ILE 7 HD13 ILE 7 -10.975 20.131 -27.163 57 H MET 8 HN MET 8 -7.410 18.863 -22.362 58 HA MET 8 HA MET 8 -8.868 19.534 -19.896 59 HB2 MET 8 HB2 MET 8 -8.560 16.730 -21.000 60 HB3 MET 8 HB1 MET 8 -9.241 17.145 -19.426 61 HG2 MET 8 HG2 MET 8 -10.971 18.528 -20.597 62 HG3 MET 8 HG1 MET 8 -10.338 17.946 -22.136 63 HE1 MET 8 HE1 MET 8 -11.132 16.184 -18.562 64 HE2 MET 8 HE2 MET 8 -12.801 15.803 -18.983 65 HE3 MET 8 HE3 MET 8 -12.241 17.473 -19.051