*HEADER UNKNOWN FUNCTION 08-OCT-13 SMS21045 *TITLE AIP-I *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-I; *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 )) 3.1 0.6 0.6 assign (resid 1 and name HA ) (resid 1 and name HD# ) 2.9 0.6 0.6 assign (resid 1 and (name HB1 or name HB2 )) (resid 1 and name HD# ) 2.4 0.5 0.5 assign (resid 1 and (name HB2 or name HB1 )) (resid 1 and name HD# ) 2.4 0.5 0.5 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 ) 3.7 0.7 0.7 assign (resid 1 and (name HB2 or name HB1 )) (resid 2 and name HN ) 3.7 0.7 0.7 assign (resid 1 and name HD# ) (resid 2 and name HN ) 4.0 0.8 0.8 assign (resid 1 and name HD# ) (resid 3 and name HG# ) 4.4 0.9 0.9 assign (resid 1 and name HD# ) (resid 3 and name HN ) 4.4 0.9 0.9 assign (resid 1 and name HE# ) (resid 3 and name HG# ) 4.1 0.8 0.8 assign (resid 2 and name HA ) (resid 2 and name HN ) 2.1 0.4 0.4 assign (resid 2 and name HB# ) (resid 2 and name HN ) 3.4 0.7 0.7 assign (resid 2 and name HA ) (resid 3 and name HG# ) 3.3 0.7 0.7 assign (resid 2 and name HA ) (resid 3 and name HN ) 2.7 0.5 0.5 assign (resid 2 and name HB# ) (resid 3 and name HN ) 3.6 0.7 0.7 assign (resid 2 and name HN ) (resid 3 and name HG# ) 4.9 1.0 1.0 assign (resid 2 and name HN ) (resid 3 and name HN ) 2.1 0.4 0.5 assign (resid 2 and name HB# ) (resid 4 and name HN ) 4.7 0.9 0.9 assign (resid 2 and name HB# ) (resid 6 and name HB# ) 3.9 0.8 0.8 assign (resid 3 and name HA ) (resid 3 and name HG# ) 2.3 0.5 0.5 assign (resid 3 and name HA ) (resid 3 and name HN ) 3.2 0.6 0.6 assign (resid 3 and name HB ) (resid 3 and name HG# ) 2.3 0.5 0.5 assign (resid 3 and name HB ) (resid 3 and name HN ) 2.5 0.5 0.5 assign (resid 3 and name HG# ) (resid 3 and name HN ) 3.6 0.7 0.7 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.8 0.6 0.9 assign (resid 3 and name HB ) (resid 4 and name HN ) 2.3 0.5 1.6 assign (resid 3 and name HG# ) (resid 4 and name HN ) 4.6 0.9 0.9 assign (resid 3 and name HN ) (resid 4 and name HN ) 2.1 0.4 1.1 assign (resid 3 and name HG# ) (resid 5 and name HB# ) 3.4 0.7 0.7 assign (resid 4 and name HA ) (resid 4 and (name HB1 or name HB2 )) 3.0 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and (name HB2 or name HB1 )) 2.8 0.6 0.6 assign (resid 4 and name HA ) (resid 4 and name HN ) 3.3 0.7 0.7 assign (resid 4 and (name HB1 or name HB2 )) (resid 4 and name HN ) 3.8 0.8 0.8 assign (resid 4 and (name HB2 or name HB1 )) (resid 4 and name HN ) 3.2 0.6 0.6 assign (resid 4 and name HA ) (resid 5 and name HN ) 2.6 0.5 0.5 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HB# ) 3.5 0.7 0.7 assign (resid 4 and (name HB1 or name HB2 )) (resid 5 and name HN ) 4.2 0.8 0.8 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 HN ) 2.2 0.4 0.4 assign (resid 5 and name HB# ) (resid 5 and name HN ) 3.0 0.6 0.6 assign (resid 5 and name HA ) (resid 6 and name HN ) 2.6 0.5 0.5 assign (resid 5 and name HB# ) (resid 6 and name HD# ) 3.5 0.7 0.7 assign (resid 5 and name HB# ) (resid 6 and name HE# ) 3.7 0.7 0.7 assign (resid 5 and name HB# ) (resid 6 and name HN ) 3.6 0.7 0.7 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.0 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and name HD# ) 2.7 0.5 0.5 assign (resid 6 and name HA ) (resid 6 and name HE# ) 3.1 0.6 0.8 assign (resid 6 and name HA ) (resid 6 and name HN ) 1.9 0.4 0.6 assign (resid 6 and name HB# ) (resid 6 and name HD# ) 2.6 0.5 0.5 assign (resid 6 and name HB# ) (resid 6 and name HE# ) 3.8 0.8 0.8 assign (resid 6 and name HB# ) (resid 6 and name HN ) 3.5 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 HD# ) 2.7 0.5 0.5 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.9 0.8 0.8 assign (resid 6 and name HB# ) (resid 7 and name HB ) 3.2 0.6 0.6 assign (resid 6 and name HB# ) (resid 7 and name HD# ) 4.2 0.8 0.8 assign (resid 6 and name HB# ) (resid 7 and (name HG1# or name HG2# )) 4.0 0.8 0.8 assign (resid 6 and name HB# ) (resid 7 and (name HG2# or name HD1# )) 4.4 0.9 0.9 assign (resid 6 and name HB# ) (resid 7 and name HN ) 3.0 0.6 0.6 assign (resid 6 and name HD# ) (resid 7 and name HD# ) 3.8 0.8 0.8 assign (resid 6 and name HD# ) (resid 7 and (name HG1# or name HG2# )) 4.7 0.9 0.9 assign (resid 6 and name HD# ) (resid 7 and (name HG2# or name HD1# )) 4.5 0.9 0.9 assign (resid 6 and name HD# ) (resid 7 and name HN ) 3.9 0.8 0.8 assign (resid 6 and name HE# ) (resid 7 and name HD# ) 4.5 0.9 0.9 assign (resid 6 and name HN ) (resid 7 and name HN ) 3.9 0.8 0.8 assign (resid 7 and name HA ) (resid 7 and name HB ) 2.1 0.4 0.5 assign (resid 7 and name HA ) (resid 7 and name HD# ) 3.0 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and (name HG1# or name HG2# )) 3.6 1.0 0.7 assign (resid 7 and name HA ) (resid 7 and (name HG2# or name HD1# )) 3.2 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and name HN ) 3.7 0.9 0.7 assign (resid 7 and name HB ) (resid 7 and name HD# ) 2.3 0.5 0.5 assign (resid 7 and name HB ) (resid 7 and (name HG1# or name HG2# )) 2.0 0.4 0.4 assign (resid 7 and name HB ) (resid 7 and (name HG2# or name HD1# )) 2.1 0.4 0.4 assign (resid 7 and name HB ) (resid 7 and name HN ) 3.4 0.7 0.7 assign (resid 7 and name HD# ) (resid 7 and (name HG1# or name HG2# )) 2.4 0.5 0.5 assign (resid 7 and name HD# ) (resid 7 and name HN ) 4.1 0.8 0.8 assign (resid 7 and (name HG1# or name HG2# )) (resid 7 and name HN ) 4.0 1.1 0.8 assign (resid 7 and (name HG2# or name HD1# )) (resid 7 and name HN ) 3.8 0.8 0.8 assign (resid 7 and name HA ) (resid 8 and name HN ) 3.7 0.7 0.7 assign (resid 7 and name HB ) (resid 8 and name HA ) 3.4 0.7 0.7 assign (resid 7 and name HB ) (resid 8 and name HN ) 2.6 0.5 0.5 assign (resid 7 and name HD# ) (resid 8 and (name HG1 or name HG2 )) 2.9 0.6 0.6 assign (resid 7 and name HD# ) (resid 8 and (name HG2 or name HG1 )) 3.1 0.6 0.6 assign (resid 7 and (name HG1# or name HG2# )) (resid 8 and (name HG2 or name HG1 )) 3.5 0.7 0.7 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 )) 3.0 0.6 0.6 assign (resid 8 and name HA ) (resid 8 and (name HG2 or name HG1 )) 3.3 0.7 0.7 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 )) 2.9 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 )) 2.7 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 ) 4.2 1.0 0.8 assign (resid 8 and (name HG2 or name HG1 )) (resid 8 and name HN ) 4.0 0.8 0.8 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 1 HT1 TYR 1 -26.076 38.413 -3.462 2 H2 TYR 1 HT2 TYR 1 -26.473 40.026 -3.816 3 H3 TYR 1 HT3 TYR 1 -26.306 38.894 -5.072 4 HA TYR 1 HA TYR 1 -28.184 37.755 -3.476 5 HB2 TYR 1 HB2 TYR 1 -28.225 40.003 -2.283 6 HB3 TYR 1 HB1 TYR 1 -28.852 40.691 -3.781 7 HD1 TYR 1 HD1 TYR 1 -29.511 38.160 -1.133 8 HD2 TYR 1 HD2 TYR 1 -31.128 40.394 -4.426 9 HE1 TYR 1 HE1 TYR 1 -31.791 37.392 -0.532 10 HE2 TYR 1 HE2 TYR 1 -33.409 39.626 -3.826 11 HH TYR 1 HH TYR 1 -34.230 38.387 -0.940 12 H SER 2 HN SER 2 -27.672 36.904 -5.727 13 HA SER 2 HA SER 2 -28.496 38.178 -8.078 14 HB2 SER 2 HB2 SER 2 -28.699 35.211 -7.546 15 HB3 SER 2 HB1 SER 2 -28.471 36.012 -9.099 16 HG SER 2 HG SER 2 -26.505 35.210 -8.226 17 H THR 3 HN THR 3 -30.332 36.578 -5.581 18 HA THR 3 HA THR 3 -32.796 37.666 -6.527 19 HB THR 3 HB THR 3 -32.978 34.708 -6.531 20 HG1 THR 3 HG1 THR 3 -31.183 34.928 -7.803 21 HG21 THR 3 HG21 THR 3 -34.902 36.257 -6.892 22 HG22 THR 3 HG22 THR 3 -34.628 35.180 -8.261 23 HG23 THR 3 HG23 THR 3 -34.103 36.862 -8.343 24 H CYS 4 HN CYS 4 -32.304 35.260 -3.225 25 HA CYS 4 HA CYS 4 -30.956 35.094 -5.855 26 HB2 CYS 4 HB2 CYS 4 -29.148 33.975 -4.189 27 HB3 CYS 4 HB1 CYS 4 -29.152 35.690 -4.597 28 H ASP 5 HN ASP 5 -31.176 33.236 -6.896 29 HA ASP 5 HA ASP 5 -32.801 31.140 -6.089 30 HB2 ASP 5 HB2 ASP 5 -30.513 31.207 -8.058 31 HB3 ASP 5 HB1 ASP 5 -31.555 29.802 -7.850 32 H PHE 6 HN PHE 6 -29.388 31.677 -5.486 33 HA PHE 6 HA PHE 6 -28.862 29.029 -4.501 34 HB2 PHE 6 HB2 PHE 6 -27.359 31.642 -4.367 35 HB3 PHE 6 HB1 PHE 6 -26.772 30.179 -3.577 36 HD1 PHE 6 HD1 PHE 6 -26.961 27.989 -5.168 37 HD2 PHE 6 HD2 PHE 6 -26.564 32.049 -6.515 38 HE1 PHE 6 HE1 PHE 6 -26.049 27.183 -7.329 39 HE2 PHE 6 HE2 PHE 6 -25.652 31.243 -8.676 40 HZ PHE 6 HZ PHE 6 -25.394 28.810 -9.083 41 H ILE 7 HN ILE 7 -31.131 30.595 -3.327 42 HA ILE 7 HA ILE 7 -32.134 30.683 -1.256 43 HB ILE 7 HB ILE 7 -29.579 29.543 -0.115 44 HG12 ILE 7 HG12 ILE 7 -31.664 27.597 -0.585 45 HG13 ILE 7 HG11 ILE 7 -31.232 28.388 -2.101 46 HG21 ILE 7 HG21 ILE 7 -30.969 28.810 1.674 47 HG22 ILE 7 HG22 ILE 7 -32.443 29.134 0.762 48 HG23 ILE 7 HG23 ILE 7 -31.465 30.474 1.360 49 HD11 ILE 7 HD11 ILE 7 -29.158 27.301 -0.187 50 HD12 ILE 7 HD12 ILE 7 -28.927 27.797 -1.864 51 HD13 ILE 7 HD13 ILE 7 -29.844 26.336 -1.495 52 H MET 8 HN MET 8 -28.918 31.910 -1.743 53 HA MET 8 HA MET 8 -29.456 34.038 0.241 54 HB2 MET 8 HB2 MET 8 -26.805 32.773 -0.493 55 HB3 MET 8 HB1 MET 8 -26.993 34.178 0.557 56 HG2 MET 8 HG2 MET 8 -28.504 32.777 2.018 57 HG3 MET 8 HG1 MET 8 -28.052 31.382 1.040 58 HE1 MET 8 HE1 MET 8 -27.297 30.118 3.008 59 HE2 MET 8 HE2 MET 8 -27.597 31.402 4.176 60 HE3 MET 8 HE3 MET 8 -26.041 30.580 4.164 Start of MODEL 2 1 H1 TYR 1 HT1 TYR 1 -26.490 39.695 -5.043 2 H2 TYR 1 HT2 TYR 1 -26.157 38.462 -3.923 3 H3 TYR 1 HT3 TYR 1 -26.458 40.044 -3.383 4 HA TYR 1 HA TYR 1 -28.297 38.094 -3.460 5 HB2 TYR 1 HB2 TYR 1 -28.266 40.479 -2.432 6 HB3 TYR 1 HB1 TYR 1 -29.038 40.977 -3.938 7 HD1 TYR 1 HD2 TYR 1 -29.406 38.987 -0.861 8 HD2 TYR 1 HD1 TYR 1 -31.286 40.221 -4.521 9 HE1 TYR 1 HE2 TYR 1 -31.590 38.174 -0.014 10 HE2 TYR 1 HE1 TYR 1 -33.470 39.408 -3.673 11 HH TYR 1 HH TYR 1 -33.790 37.358 -1.090 12 H SER 2 HN SER 2 -27.762 37.142 -5.662 13 HA SER 2 HA SER 2 -28.573 38.365 -8.065 14 HB2 SER 2 HB2 SER 2 -28.659 35.400 -7.489 15 HB3 SER 2 HB1 SER 2 -28.428 36.190 -9.047 16 HG SER 2 HG SER 2 -26.640 35.684 -7.022 17 H THR 3 HN THR 3 -30.357 36.693 -5.569 18 HA THR 3 HA THR 3 -32.861 37.663 -6.550 19 HB THR 3 HB THR 3 -32.994 34.722 -6.496 20 HG1 THR 3 HG1 THR 3 -31.914 35.968 -8.780 21 HG21 THR 3 HG21 THR 3 -34.528 35.110 -8.322 22 HG22 THR 3 HG22 THR 3 -33.945 36.763 -8.522 23 HG23 THR 3 HG23 THR 3 -34.853 36.316 -7.077 24 H CYS 4 HN CYS 4 -32.318 35.302 -3.221 25 HA CYS 4 HA CYS 4 -30.918 35.179 -5.825 26 HB2 CYS 4 HB2 CYS 4 -29.161 33.996 -4.173 27 HB3 CYS 4 HB1 CYS 4 -29.168 35.735 -4.464 28 H ASP 5 HN ASP 5 -31.164 33.379 -6.943 29 HA ASP 5 HA ASP 5 -32.810 31.260 -6.238 30 HB2 ASP 5 HB2 ASP 5 -30.514 31.406 -8.193 31 HB3 ASP 5 HB1 ASP 5 -31.557 29.992 -8.049 32 H PHE 6 HN PHE 6 -29.401 31.756 -5.585 33 HA PHE 6 HA PHE 6 -28.885 29.064 -4.727 34 HB2 PHE 6 HB2 PHE 6 -27.387 31.667 -4.441 35 HB3 PHE 6 HB1 PHE 6 -26.808 30.164 -3.722 36 HD1 PHE 6 HD1 PHE 6 -26.975 28.063 -5.430 37 HD2 PHE 6 HD2 PHE 6 -26.569 32.189 -6.554 38 HE1 PHE 6 HE1 PHE 6 -26.039 27.374 -7.620 39 HE2 PHE 6 HE2 PHE 6 -25.634 31.499 -8.745 40 HZ PHE 6 HZ PHE 6 -25.368 29.092 -9.279 41 H ILE 7 HN ILE 7 -31.168 30.567 -3.500 42 HA ILE 7 HA ILE 7 -32.196 30.546 -1.439 43 HB ILE 7 HB ILE 7 -29.655 29.349 -0.330 44 HG12 ILE 7 HG12 ILE 7 -31.731 27.429 -0.924 45 HG13 ILE 7 HG11 ILE 7 -31.284 28.299 -2.392 46 HG21 ILE 7 HG21 ILE 7 -31.065 28.523 1.401 47 HG22 ILE 7 HG22 ILE 7 -32.528 28.894 0.490 48 HG23 ILE 7 HG23 ILE 7 -31.558 30.200 1.169 49 HD11 ILE 7 HD11 ILE 7 -28.981 27.697 -2.161 50 HD12 ILE 7 HD12 ILE 7 -29.900 26.218 -1.880 51 HD13 ILE 7 HD13 ILE 7 -29.230 27.112 -0.516 52 H MET 8 HN MET 8 -28.975 31.796 -1.825 53 HA MET 8 HA MET 8 -29.531 33.810 0.272 54 HB2 MET 8 HB2 MET 8 -26.875 32.598 -0.529 55 HB3 MET 8 HB1 MET 8 -27.067 33.945 0.593 56 HG2 MET 8 HG2 MET 8 -28.573 32.466 1.978 57 HG3 MET 8 HG1 MET 8 -28.119 31.124 0.927 58 HE1 MET 8 HE1 MET 8 -27.102 29.649 2.849 59 HE2 MET 8 HE2 MET 8 -27.839 30.891 3.858 60 HE3 MET 8 HE3 MET 8 -26.191 30.363 4.186 Start of MODEL 3 1 H1 TYR 1 HT1 TYR 1 -26.528 40.010 -4.182 2 H2 TYR 1 HT2 TYR 1 -26.337 38.426 -4.763 3 H3 TYR 1 HT3 TYR 1 -26.279 38.734 -3.093 4 HA TYR 1 HA TYR 1 -28.395 37.873 -3.378 5 HB2 TYR 1 HB2 TYR 1 -28.270 40.147 -2.236 6 HB3 TYR 1 HB1 TYR 1 -28.819 40.846 -3.760 7 HD1 TYR 1 HD1 TYR 1 -29.712 38.385 -1.107 8 HD2 TYR 1 HD2 TYR 1 -31.105 40.773 -4.394 9 HE1 TYR 1 HE1 TYR 1 -32.055 37.816 -0.527 10 HE2 TYR 1 HE2 TYR 1 -33.448 40.205 -3.814 11 HH TYR 1 HH TYR 1 -34.400 39.036 -0.949 12 H SER 2 HN SER 2 -27.730 37.053 -5.685 13 HA SER 2 HA SER 2 -28.557 38.354 -8.016 14 HB2 SER 2 HB2 SER 2 -28.710 35.374 -7.546 15 HB3 SER 2 HB1 SER 2 -28.480 36.209 -9.080 16 HG SER 2 HG SER 2 -26.442 36.596 -8.577 17 H THR 3 HN THR 3 -30.391 36.677 -5.571 18 HA THR 3 HA THR 3 -32.864 37.737 -6.526 19 HB THR 3 HB THR 3 -32.993 34.776 -6.588 20 HG1 THR 3 HG1 THR 3 -31.184 35.056 -7.832 21 HG21 THR 3 HG21 THR 3 -34.114 36.842 -8.488 22 HG22 THR 3 HG22 THR 3 -34.893 36.442 -6.957 23 HG23 THR 3 HG23 THR 3 -34.700 35.204 -8.197 24 H CYS 4 HN CYS 4 -32.368 35.277 -3.265 25 HA CYS 4 HA CYS 4 -30.981 35.192 -5.877 26 HB2 CYS 4 HB2 CYS 4 -29.179 34.053 -4.230 27 HB3 CYS 4 HB1 CYS 4 -29.215 35.785 -4.558 28 H ASP 5 HN ASP 5 -31.202 33.372 -6.979 29 HA ASP 5 HA ASP 5 -32.804 31.234 -6.234 30 HB2 ASP 5 HB2 ASP 5 -32.050 31.732 -8.556 31 HB3 ASP 5 HB1 ASP 5 -30.453 31.115 -8.135 32 H PHE 6 HN PHE 6 -29.413 31.811 -5.590 33 HA PHE 6 HA PHE 6 -28.837 29.130 -4.724 34 HB2 PHE 6 HB2 PHE 6 -27.377 31.759 -4.480 35 HB3 PHE 6 HB1 PHE 6 -26.764 30.268 -3.761 36 HD1 PHE 6 HD1 PHE 6 -26.918 28.155 -5.451 37 HD2 PHE 6 HD2 PHE 6 -26.602 32.280 -6.608 38 HE1 PHE 6 HE1 PHE 6 -26.002 27.467 -7.650 39 HE2 PHE 6 HE2 PHE 6 -25.686 31.592 -8.808 40 HZ PHE 6 HZ PHE 6 -25.386 29.185 -9.330 41 H ILE 7 HN ILE 7 -31.133 30.597 -3.488 42 HA ILE 7 HA ILE 7 -32.135 30.585 -1.415 43 HB ILE 7 HB ILE 7 -29.557 29.454 -0.319 44 HG12 ILE 7 HG12 ILE 7 -31.598 27.484 -0.863 45 HG13 ILE 7 HG11 ILE 7 -31.189 28.344 -2.348 46 HG21 ILE 7 HG21 ILE 7 -30.928 28.626 1.440 47 HG22 ILE 7 HG22 ILE 7 -32.410 28.949 0.541 48 HG23 ILE 7 HG23 ILE 7 -31.462 30.287 1.189 49 HD11 ILE 7 HD11 ILE 7 -28.870 27.796 -2.139 50 HD12 ILE 7 HD12 ILE 7 -29.754 26.301 -1.830 51 HD13 ILE 7 HD13 ILE 7 -29.087 27.225 -0.484 52 H MET 8 HN MET 8 -28.944 31.895 -1.853 53 HA MET 8 HA MET 8 -29.525 33.935 0.210 54 HB2 MET 8 HB2 MET 8 -26.849 32.751 -0.563 55 HB3 MET 8 HB1 MET 8 -27.068 34.109 0.540 56 HG2 MET 8 HG2 MET 8 -28.564 32.617 1.933 57 HG3 MET 8 HG1 MET 8 -28.060 31.272 0.909 58 HE1 MET 8 HE1 MET 8 -24.761 32.232 0.429 59 HE2 MET 8 HE2 MET 8 -25.801 30.817 0.286 60 HE3 MET 8 HE3 MET 8 -24.433 30.787 1.396 Start of MODEL 4 1 H1 TYR 1 HT1 TYR 1 -26.201 39.107 -5.589 2 H2 TYR 1 HT2 TYR 1 -25.713 38.042 -4.357 3 H3 TYR 1 HT3 TYR 1 -25.879 39.702 -4.033 4 HA TYR 1 HA TYR 1 -27.788 37.720 -3.714 5 HB2 TYR 1 HB2 TYR 1 -27.390 39.889 -2.442 6 HB3 TYR 1 HB1 TYR 1 -28.227 40.715 -3.758 7 HD1 TYR 1 HD1 TYR 1 -28.598 38.072 -1.160 8 HD2 TYR 1 HD2 TYR 1 -30.599 40.670 -3.934 9 HE1 TYR 1 HE1 TYR 1 -30.782 37.461 -0.156 10 HE2 TYR 1 HE2 TYR 1 -32.783 40.059 -2.930 11 HH TYR 1 HH TYR 1 -33.023 38.327 0.032 12 H SER 2 HN SER 2 -27.734 37.011 -6.101 13 HA SER 2 HA SER 2 -28.929 38.498 -8.149 14 HB2 SER 2 HB2 SER 2 -29.130 35.505 -7.766 15 HB3 SER 2 HB1 SER 2 -29.266 36.392 -9.281 16 HG SER 2 HG SER 2 -27.100 35.410 -8.262 17 H THR 3 HN THR 3 -30.337 36.670 -5.510 18 HA THR 3 HA THR 3 -32.849 37.982 -5.753 19 HB THR 3 HB THR 3 -33.278 35.089 -6.208 20 HG1 THR 3 HG1 THR 3 -31.736 35.402 -7.753 21 HG21 THR 3 HG21 THR 3 -35.148 35.962 -7.524 22 HG22 THR 3 HG22 THR 3 -34.510 37.599 -7.377 23 HG23 THR 3 HG23 THR 3 -35.103 36.752 -5.948 24 H CYS 4 HN CYS 4 -31.866 35.038 -3.056 25 HA CYS 4 HA CYS 4 -31.173 35.188 -5.924 26 HB2 CYS 4 HB2 CYS 4 -28.881 34.988 -5.509 27 HB3 CYS 4 HB1 CYS 4 -29.402 36.113 -4.255 28 H ASP 5 HN ASP 5 -31.315 33.355 -7.003 29 HA ASP 5 HA ASP 5 -32.637 31.129 -6.187 30 HB2 ASP 5 HB2 ASP 5 -30.373 31.362 -8.170 31 HB3 ASP 5 HB1 ASP 5 -31.295 29.876 -7.950 32 H PHE 6 HN PHE 6 -29.260 31.883 -5.602 33 HA PHE 6 HA PHE 6 -28.511 29.293 -4.657 34 HB2 PHE 6 HB2 PHE 6 -27.299 32.040 -4.429 35 HB3 PHE 6 HB1 PHE 6 -26.598 30.654 -3.594 36 HD1 PHE 6 HD1 PHE 6 -26.434 28.454 -5.153 37 HD2 PHE 6 HD2 PHE 6 -26.482 32.515 -6.554 38 HE1 PHE 6 HE1 PHE 6 -25.334 27.741 -7.258 39 HE2 PHE 6 HE2 PHE 6 -25.382 31.801 -8.659 40 HZ PHE 6 HZ PHE 6 -24.808 29.414 -9.011 41 H ILE 7 HN ILE 7 -30.950 30.023 -3.477 42 HA ILE 7 HA ILE 7 -31.960 29.829 -1.417 43 HB ILE 7 HB ILE 7 -29.194 29.738 -0.209 44 HG12 ILE 7 HG12 ILE 7 -30.601 27.201 -0.757 45 HG13 ILE 7 HG11 ILE 7 -30.041 28.048 -2.199 46 HG21 ILE 7 HG21 ILE 7 -30.259 28.660 1.614 47 HG22 ILE 7 HG22 ILE 7 -31.714 28.329 0.675 48 HG23 ILE 7 HG23 ILE 7 -31.352 29.977 1.189 49 HD11 ILE 7 HD11 ILE 7 -28.409 26.395 -1.010 50 HD12 ILE 7 HD12 ILE 7 -28.206 27.699 0.160 51 HD13 ILE 7 HD13 ILE 7 -27.792 27.963 -1.534 52 H MET 8 HN MET 8 -29.262 32.041 -1.782 53 HA MET 8 HA MET 8 -30.771 34.046 -0.229 54 HB2 MET 8 HB2 MET 8 -27.780 33.596 -0.086 55 HB3 MET 8 HB1 MET 8 -28.678 34.865 0.748 56 HG2 MET 8 HG2 MET 8 -30.053 33.014 1.827 57 HG3 MET 8 HG1 MET 8 -28.868 31.877 1.184 58 HE1 MET 8 HE1 MET 8 -26.059 33.867 1.536 59 HE2 MET 8 HE2 MET 8 -26.494 32.174 1.316 60 HE3 MET 8 HE3 MET 8 -25.607 32.668 2.757 Start of MODEL 5 1 H1 TYR 1 HT1 TYR 1 -27.059 40.282 -2.972 2 H2 TYR 1 HT2 TYR 1 -26.581 39.277 -4.256 3 H3 TYR 1 HT3 TYR 1 -26.612 38.674 -2.668 4 HA TYR 1 HA TYR 1 -28.610 37.866 -3.190 5 HB2 TYR 1 HB2 TYR 1 -28.969 40.002 -1.765 6 HB3 TYR 1 HB1 TYR 1 -29.556 40.729 -3.262 7 HD1 TYR 1 HD2 TYR 1 -30.178 38.162 -0.694 8 HD2 TYR 1 HD1 TYR 1 -31.610 39.949 -4.329 9 HE1 TYR 1 HE2 TYR 1 -32.374 37.055 -0.374 10 HE2 TYR 1 HE1 TYR 1 -33.807 38.842 -4.008 11 HH TYR 1 HH TYR 1 -34.409 36.742 -1.186 12 H SER 2 HN SER 2 -27.719 37.354 -5.404 13 HA SER 2 HA SER 2 -28.266 38.940 -7.663 14 HB2 SER 2 HB2 SER 2 -28.213 35.919 -7.602 15 HB3 SER 2 HB1 SER 2 -27.837 36.973 -8.962 16 HG SER 2 HG SER 2 -26.336 36.315 -6.717 17 H THR 3 HN THR 3 -30.260 36.748 -5.803 18 HA THR 3 HA THR 3 -32.669 37.778 -6.923 19 HB THR 3 HB THR 3 -32.495 34.886 -7.543 20 HG1 THR 3 HG1 THR 3 -30.573 35.510 -8.429 21 HG21 THR 3 HG21 THR 3 -33.955 35.533 -9.348 22 HG22 THR 3 HG22 THR 3 -33.558 37.237 -9.125 23 HG23 THR 3 HG23 THR 3 -34.498 36.384 -7.900 24 H CYS 4 HN CYS 4 -32.383 34.765 -4.134 25 HA CYS 4 HA CYS 4 -30.629 35.316 -6.452 26 HB2 CYS 4 HB2 CYS 4 -28.906 34.060 -4.974 27 HB3 CYS 4 HB1 CYS 4 -29.293 35.732 -4.571 28 H ASP 5 HN ASP 5 -32.842 33.183 -5.174 29 HA ASP 5 HA ASP 5 -33.434 31.013 -5.649 30 HB2 ASP 5 HB2 ASP 5 -31.855 31.720 -8.126 31 HB3 ASP 5 HB1 ASP 5 -32.749 30.212 -7.948 32 H PHE 6 HN PHE 6 -30.585 31.785 -4.544 33 HA PHE 6 HA PHE 6 -29.596 29.007 -4.592 34 HB2 PHE 6 HB2 PHE 6 -28.061 31.524 -5.184 35 HB3 PHE 6 HB1 PHE 6 -27.248 30.105 -4.524 36 HD1 PHE 6 HD1 PHE 6 -27.977 27.805 -5.724 37 HD2 PHE 6 HD2 PHE 6 -28.156 31.712 -7.501 38 HE1 PHE 6 HE1 PHE 6 -27.928 26.781 -7.982 39 HE2 PHE 6 HE2 PHE 6 -28.108 30.687 -9.759 40 HZ PHE 6 HZ PHE 6 -27.994 28.221 -10.000 41 H ILE 7 HN ILE 7 -31.177 29.991 -2.578 42 HA ILE 7 HA ILE 7 -31.238 30.029 -0.279 43 HB ILE 7 HB ILE 7 -28.244 29.625 -0.350 44 HG12 ILE 7 HG12 ILE 7 -30.030 27.292 -0.008 45 HG13 ILE 7 HG11 ILE 7 -30.025 27.989 -1.628 46 HG21 ILE 7 HG21 ILE 7 -28.521 28.764 1.846 47 HG22 ILE 7 HG22 ILE 7 -30.269 28.623 1.657 48 HG23 ILE 7 HG23 ILE 7 -29.523 30.215 1.807 49 HD11 ILE 7 HD11 ILE 7 -27.737 27.591 -1.935 50 HD12 ILE 7 HD12 ILE 7 -28.249 26.163 -1.035 51 HD13 ILE 7 HD13 ILE 7 -27.426 27.482 -0.203 52 H MET 8 HN MET 8 -28.686 31.854 -1.873 53 HA MET 8 HA MET 8 -29.114 34.037 0.077 54 HB2 MET 8 HB2 MET 8 -26.518 33.232 -1.259 55 HB3 MET 8 HB1 MET 8 -26.737 34.648 -0.231 56 HG2 MET 8 HG2 MET 8 -27.547 33.068 1.585 57 HG3 MET 8 HG1 MET 8 -27.001 31.739 0.563 58 HE1 MET 8 HE1 MET 8 -23.322 32.097 0.171 59 HE2 MET 8 HE2 MET 8 -24.218 33.281 -0.777 60 HE3 MET 8 HE3 MET 8 -24.877 31.663 -0.550 Start of MODEL 6 1 H1 TYR 1 HT1 TYR 1 -26.499 38.784 -3.994 2 H2 TYR 1 HT2 TYR 1 -26.825 39.051 -2.348 3 H3 TYR 1 HT3 TYR 1 -27.097 40.286 -3.482 4 HA TYR 1 HA TYR 1 -28.592 37.741 -3.199 5 HB2 TYR 1 HB2 TYR 1 -29.097 39.718 -1.676 6 HB3 TYR 1 HB1 TYR 1 -29.576 40.603 -3.124 7 HD1 TYR 1 HD1 TYR 1 -30.297 37.583 -1.073 8 HD2 TYR 1 HD2 TYR 1 -31.671 40.198 -4.192 9 HE1 TYR 1 HE1 TYR 1 -32.524 36.496 -1.002 10 HE2 TYR 1 HE2 TYR 1 -33.898 39.110 -4.121 11 HH TYR 1 HH TYR 1 -34.482 36.246 -2.155 12 H SER 2 HN SER 2 -27.662 37.360 -5.437 13 HA SER 2 HA SER 2 -28.262 38.955 -7.654 14 HB2 SER 2 HB2 SER 2 -28.191 35.934 -7.638 15 HB3 SER 2 HB1 SER 2 -27.852 37.005 -8.995 16 HG SER 2 HG SER 2 -26.303 37.769 -7.013 17 H THR 3 HN THR 3 -30.253 36.753 -5.814 18 HA THR 3 HA THR 3 -32.661 37.790 -6.933 19 HB THR 3 HB THR 3 -32.494 34.896 -7.546 20 HG1 THR 3 HG1 THR 3 -30.571 35.521 -8.433 21 HG21 THR 3 HG21 THR 3 -34.518 36.280 -7.923 22 HG22 THR 3 HG22 THR 3 -33.894 35.604 -9.428 23 HG23 THR 3 HG23 THR 3 -33.597 37.297 -9.031 24 H CYS 4 HN CYS 4 -32.382 34.784 -4.135 25 HA CYS 4 HA CYS 4 -30.628 35.324 -6.457 26 HB2 CYS 4 HB2 CYS 4 -28.907 34.067 -4.975 27 HB3 CYS 4 HB1 CYS 4 -29.288 35.744 -4.583 28 H ASP 5 HN ASP 5 -32.843 33.195 -5.168 29 HA ASP 5 HA ASP 5 -33.436 31.025 -5.633 30 HB2 ASP 5 HB2 ASP 5 -31.867 31.729 -8.117 31 HB3 ASP 5 HB1 ASP 5 -32.754 30.217 -7.933 32 H PHE 6 HN PHE 6 -30.572 31.806 -4.556 33 HA PHE 6 HA PHE 6 -29.584 29.026 -4.599 34 HB2 PHE 6 HB2 PHE 6 -28.055 31.547 -5.190 35 HB3 PHE 6 HB1 PHE 6 -27.238 30.128 -4.533 36 HD1 PHE 6 HD1 PHE 6 -27.965 27.830 -5.736 37 HD2 PHE 6 HD2 PHE 6 -28.152 31.738 -7.506 38 HE1 PHE 6 HE1 PHE 6 -27.917 26.808 -7.995 39 HE2 PHE 6 HE2 PHE 6 -28.104 30.717 -9.766 40 HZ PHE 6 HZ PHE 6 -27.987 28.252 -10.010 41 H ILE 7 HN ILE 7 -31.166 30.008 -2.582 42 HA ILE 7 HA ILE 7 -31.224 30.042 -0.283 43 HB ILE 7 HB ILE 7 -28.230 29.643 -0.357 44 HG12 ILE 7 HG12 ILE 7 -30.012 27.306 -0.018 45 HG13 ILE 7 HG11 ILE 7 -30.010 28.006 -1.637 46 HG21 ILE 7 HG21 ILE 7 -30.250 28.633 1.649 47 HG22 ILE 7 HG22 ILE 7 -29.510 30.226 1.802 48 HG23 ILE 7 HG23 ILE 7 -28.502 28.780 1.838 49 HD11 ILE 7 HD11 ILE 7 -27.408 27.501 -0.215 50 HD12 ILE 7 HD12 ILE 7 -27.721 27.609 -1.947 51 HD13 ILE 7 HD13 ILE 7 -28.230 26.181 -1.046 52 H MET 8 HN MET 8 -28.681 31.875 -1.881 53 HA MET 8 HA MET 8 -29.109 34.056 0.071 54 HB2 MET 8 HB2 MET 8 -26.511 33.254 -1.262 55 HB3 MET 8 HB1 MET 8 -26.733 34.667 -0.229 56 HG2 MET 8 HG2 MET 8 -27.543 33.081 1.581 57 HG3 MET 8 HG1 MET 8 -26.996 31.756 0.555 58 HE1 MET 8 HE1 MET 8 -25.142 30.806 2.314 59 HE2 MET 8 HE2 MET 8 -26.144 31.891 3.274 60 HE3 MET 8 HE3 MET 8 -24.390 31.965 3.419 Start of MODEL 7 1 H1 TYR 1 HT1 TYR 1 -26.159 38.430 -3.810 2 H2 TYR 1 HT2 TYR 1 -26.482 40.043 -3.383 3 H3 TYR 1 HT3 TYR 1 -26.485 39.577 -5.016 4 HA TYR 1 HA TYR 1 -28.298 38.026 -3.432 5 HB2 TYR 1 HB2 TYR 1 -28.267 40.388 -2.354 6 HB3 TYR 1 HB1 TYR 1 -29.048 40.917 -3.845 7 HD1 TYR 1 HD2 TYR 1 -29.395 38.862 -0.809 8 HD2 TYR 1 HD1 TYR 1 -31.297 40.167 -4.433 9 HE1 TYR 1 HE2 TYR 1 -31.573 38.025 0.033 10 HE2 TYR 1 HE1 TYR 1 -33.475 39.331 -3.590 11 HH TYR 1 HH TYR 1 -33.915 37.214 -1.420 12 H SER 2 HN SER 2 -27.767 37.124 -5.656 13 HA SER 2 HA SER 2 -28.597 38.394 -8.028 14 HB2 SER 2 HB2 SER 2 -28.667 35.418 -7.518 15 HB3 SER 2 HB1 SER 2 -28.448 36.242 -9.058 16 HG SER 2 HG SER 2 -26.692 36.654 -6.884 17 H THR 3 HN THR 3 -30.361 36.664 -5.559 18 HA THR 3 HA THR 3 -32.874 37.641 -6.511 19 HB THR 3 HB THR 3 -33.001 34.702 -6.506 20 HG1 THR 3 HG1 THR 3 -31.852 36.035 -8.717 21 HG21 THR 3 HG21 THR 3 -34.480 35.147 -8.409 22 HG22 THR 3 HG22 THR 3 -33.969 36.835 -8.430 23 HG23 THR 3 HG23 THR 3 -34.890 36.208 -7.062 24 H CYS 4 HN CYS 4 -32.306 35.225 -3.226 25 HA CYS 4 HA CYS 4 -30.918 35.153 -5.838 26 HB2 CYS 4 HB2 CYS 4 -29.172 33.924 -4.180 27 HB3 CYS 4 HB1 CYS 4 -29.144 35.658 -4.502 28 H ASP 5 HN ASP 5 -31.123 33.375 -6.988 29 HA ASP 5 HA ASP 5 -32.790 31.249 -6.352 30 HB2 ASP 5 HB2 ASP 5 -30.463 31.423 -8.269 31 HB3 ASP 5 HB1 ASP 5 -31.522 30.017 -8.174 32 H PHE 6 HN PHE 6 -29.468 31.798 -5.483 33 HA PHE 6 HA PHE 6 -28.981 29.049 -4.696 34 HB2 PHE 6 HB2 PHE 6 -27.420 31.554 -4.864 35 HB3 PHE 6 HB1 PHE 6 -26.954 30.455 -3.564 36 HD1 PHE 6 HD1 PHE 6 -28.406 29.580 -6.884 37 HD2 PHE 6 HD2 PHE 6 -24.925 29.521 -4.368 38 HE1 PHE 6 HE1 PHE 6 -27.246 28.128 -8.524 39 HE2 PHE 6 HE2 PHE 6 -23.765 28.068 -6.009 40 HZ PHE 6 HZ PHE 6 -24.925 27.372 -8.087 41 H ILE 7 HN ILE 7 -31.202 30.643 -3.468 42 HA ILE 7 HA ILE 7 -32.209 30.682 -1.397 43 HB ILE 7 HB ILE 7 -29.691 29.432 -0.290 44 HG12 ILE 7 HG12 ILE 7 -31.827 27.563 -0.844 45 HG13 ILE 7 HG11 ILE 7 -31.356 28.394 -2.327 46 HG21 ILE 7 HG21 ILE 7 -31.570 30.359 1.203 47 HG22 ILE 7 HG22 ILE 7 -31.101 28.680 1.469 48 HG23 ILE 7 HG23 ILE 7 -32.566 29.053 0.560 49 HD11 ILE 7 HD11 ILE 7 -29.337 27.177 -0.433 50 HD12 ILE 7 HD12 ILE 7 -29.072 27.726 -2.087 51 HD13 ILE 7 HD13 ILE 7 -30.035 26.280 -1.781 52 H MET 8 HN MET 8 -28.944 31.815 -1.812 53 HA MET 8 HA MET 8 -29.402 33.850 0.287 54 HB2 MET 8 HB2 MET 8 -26.811 32.598 -0.651 55 HB3 MET 8 HB1 MET 8 -26.910 33.967 0.457 56 HG2 MET 8 HG2 MET 8 -28.369 32.536 1.948 57 HG3 MET 8 HG1 MET 8 -27.984 31.170 0.900 58 HE1 MET 8 HE1 MET 8 -25.791 30.625 0.137 59 HE2 MET 8 HE2 MET 8 -24.352 30.553 1.150 60 HE3 MET 8 HE3 MET 8 -24.686 32.004 0.208 Start of MODEL 8 1 H1 TYR 1 HT1 TYR 1 -26.254 38.653 -4.757 2 H2 TYR 1 HT2 TYR 1 -26.259 39.199 -3.148 3 H3 TYR 1 HT3 TYR 1 -26.587 40.281 -4.417 4 HA TYR 1 HA TYR 1 -28.280 38.049 -3.452 5 HB2 TYR 1 HB2 TYR 1 -28.247 40.416 -2.381 6 HB3 TYR 1 HB1 TYR 1 -29.042 40.937 -3.868 7 HD1 TYR 1 HD2 TYR 1 -29.356 38.889 -0.821 8 HD2 TYR 1 HD1 TYR 1 -31.294 40.177 -4.432 9 HE1 TYR 1 HE2 TYR 1 -31.523 38.048 0.042 10 HE2 TYR 1 HE1 TYR 1 -33.462 39.336 -3.569 11 HH TYR 1 HH TYR 1 -33.820 37.211 -1.262 12 H SER 2 HN SER 2 -27.763 37.144 -5.679 13 HA SER 2 HA SER 2 -28.618 38.407 -8.048 14 HB2 SER 2 HB2 SER 2 -28.666 35.432 -7.530 15 HB3 SER 2 HB1 SER 2 -28.464 36.254 -9.075 16 HG SER 2 HG SER 2 -26.530 37.204 -8.051 17 H THR 3 HN THR 3 -30.351 36.677 -5.558 18 HA THR 3 HA THR 3 -32.878 37.636 -6.492 19 HB THR 3 HB THR 3 -33.005 34.701 -6.476 20 HG1 THR 3 HG1 THR 3 -31.774 36.059 -8.636 21 HG21 THR 3 HG21 THR 3 -34.840 36.344 -7.062 22 HG22 THR 3 HG22 THR 3 -34.547 35.099 -8.276 23 HG23 THR 3 HG23 THR 3 -33.927 36.732 -8.521 24 H CYS 4 HN CYS 4 -32.273 35.228 -3.207 25 HA CYS 4 HA CYS 4 -30.907 35.156 -5.831 26 HB2 CYS 4 HB2 CYS 4 -29.159 33.918 -4.166 27 HB3 CYS 4 HB1 CYS 4 -29.112 35.645 -4.524 28 H ASP 5 HN ASP 5 -31.119 33.380 -6.980 29 HA ASP 5 HA ASP 5 -32.785 31.255 -6.343 30 HB2 ASP 5 HB2 ASP 5 -30.460 31.427 -8.262 31 HB3 ASP 5 HB1 ASP 5 -31.517 30.021 -8.164 32 H PHE 6 HN PHE 6 -29.457 31.794 -5.487 33 HA PHE 6 HA PHE 6 -28.967 29.046 -4.704 34 HB2 PHE 6 HB2 PHE 6 -27.416 31.555 -4.855 35 HB3 PHE 6 HB1 PHE 6 -26.957 30.465 -3.548 36 HD1 PHE 6 HD1 PHE 6 -28.368 29.582 -6.884 37 HD2 PHE 6 HD2 PHE 6 -24.921 29.527 -4.323 38 HE1 PHE 6 HE1 PHE 6 -27.184 28.130 -8.509 39 HE2 PHE 6 HE2 PHE 6 -23.737 28.075 -5.947 40 HZ PHE 6 HZ PHE 6 -24.869 27.376 -8.041 41 H ILE 7 HN ILE 7 -31.198 30.638 -3.476 42 HA ILE 7 HA ILE 7 -32.218 30.641 -1.410 43 HB ILE 7 HB ILE 7 -29.693 29.420 -0.292 44 HG12 ILE 7 HG12 ILE 7 -31.822 27.542 -0.897 45 HG13 ILE 7 HG11 ILE 7 -31.286 28.368 -2.361 46 HG21 ILE 7 HG21 ILE 7 -32.569 28.994 0.529 47 HG22 ILE 7 HG22 ILE 7 -31.599 30.310 1.189 48 HG23 ILE 7 HG23 ILE 7 -31.107 28.636 1.450 49 HD11 ILE 7 HD11 ILE 7 -29.345 27.153 -0.386 50 HD12 ILE 7 HD12 ILE 7 -29.022 27.681 -2.037 51 HD13 ILE 7 HD13 ILE 7 -30.002 26.244 -1.747 52 H MET 8 HN MET 8 -28.967 31.818 -1.809 53 HA MET 8 HA MET 8 -29.482 33.868 0.264 54 HB2 MET 8 HB2 MET 8 -26.854 32.598 -0.543 55 HB3 MET 8 HB1 MET 8 -27.010 33.967 0.560 56 HG2 MET 8 HG2 MET 8 -28.527 32.541 1.985 57 HG3 MET 8 HG1 MET 8 -28.117 31.174 0.948 58 HE1 MET 8 HE1 MET 8 -27.484 29.894 2.876 59 HE2 MET 8 HE2 MET 8 -27.525 31.097 4.162 60 HE3 MET 8 HE3 MET 8 -26.077 30.122 3.924 Start of MODEL 9 1 H1 TYR 1 HT1 TYR 1 -26.257 38.657 -4.843 2 H2 TYR 1 HT2 TYR 1 -26.031 38.439 -3.173 3 H3 TYR 1 HT3 TYR 1 -26.468 39.964 -3.782 4 HA TYR 1 HA TYR 1 -28.110 37.587 -3.343 5 HB2 TYR 1 HB2 TYR 1 -28.086 39.696 -1.912 6 HB3 TYR 1 HB1 TYR 1 -28.805 40.531 -3.290 7 HD1 TYR 1 HD1 TYR 1 -29.293 37.751 -0.870 8 HD2 TYR 1 HD2 TYR 1 -31.111 40.253 -3.851 9 HE1 TYR 1 HE1 TYR 1 -31.530 36.897 -0.223 10 HE2 TYR 1 HE2 TYR 1 -33.348 39.399 -3.205 11 HH TYR 1 HH TYR 1 -33.773 37.296 -0.408 12 H SER 2 HN SER 2 -27.762 36.961 -5.680 13 HA SER 2 HA SER 2 -28.693 38.486 -7.839 14 HB2 SER 2 HB2 SER 2 -28.884 35.479 -7.614 15 HB3 SER 2 HB1 SER 2 -28.738 36.440 -9.083 16 HG SER 2 HG SER 2 -26.663 36.851 -8.622 17 H THR 3 HN THR 3 -30.399 36.516 -5.492 18 HA THR 3 HA THR 3 -32.899 37.756 -6.083 19 HB THR 3 HB THR 3 -33.204 34.870 -6.583 20 HG1 THR 3 HG1 THR 3 -32.029 36.578 -8.516 21 HG21 THR 3 HG21 THR 3 -34.979 36.681 -6.696 22 HG22 THR 3 HG22 THR 3 -34.864 35.655 -8.125 23 HG23 THR 3 HG23 THR 3 -34.167 37.274 -8.144 24 H CYS 4 HN CYS 4 -32.238 34.802 -3.297 25 HA CYS 4 HA CYS 4 -31.130 35.031 -6.028 26 HB2 CYS 4 HB2 CYS 4 -29.170 33.844 -4.385 27 HB3 CYS 4 HB1 CYS 4 -29.113 35.436 -5.140 28 H ASP 5 HN ASP 5 -31.286 33.249 -7.208 29 HA ASP 5 HA ASP 5 -32.735 31.017 -6.564 30 HB2 ASP 5 HB2 ASP 5 -31.928 31.594 -8.846 31 HB3 ASP 5 HB1 ASP 5 -30.319 31.038 -8.387 32 H PHE 6 HN PHE 6 -29.672 31.867 -5.353 33 HA PHE 6 HA PHE 6 -29.060 29.100 -4.552 34 HB2 PHE 6 HB2 PHE 6 -27.451 31.618 -4.786 35 HB3 PHE 6 HB1 PHE 6 -26.916 30.344 -3.689 36 HD1 PHE 6 HD2 PHE 6 -26.242 28.147 -4.530 37 HD2 PHE 6 HD1 PHE 6 -27.523 31.257 -7.201 38 HE1 PHE 6 HE2 PHE 6 -25.329 26.873 -6.450 39 HE2 PHE 6 HE1 PHE 6 -26.609 29.983 -9.123 40 HZ PHE 6 HZ PHE 6 -25.512 27.790 -8.747 41 H ILE 7 HN ILE 7 -31.246 30.650 -3.368 42 HA ILE 7 HA ILE 7 -32.156 30.830 -1.259 43 HB ILE 7 HB ILE 7 -29.482 29.956 -0.161 44 HG12 ILE 7 HG12 ILE 7 -31.604 27.937 -0.517 45 HG13 ILE 7 HG11 ILE 7 -30.910 28.529 -2.027 46 HG21 ILE 7 HG21 ILE 7 -30.726 29.303 1.752 47 HG22 ILE 7 HG22 ILE 7 -32.261 29.411 0.892 48 HG23 ILE 7 HG23 ILE 7 -31.382 30.881 1.315 49 HD11 ILE 7 HD11 ILE 7 -29.131 27.714 0.264 50 HD12 ILE 7 HD12 ILE 7 -28.740 27.821 -1.453 51 HD13 ILE 7 HD13 ILE 7 -29.759 26.510 -0.861 52 H MET 8 HN MET 8 -28.905 32.078 -1.777 53 HA MET 8 HA MET 8 -29.634 34.461 -0.184 54 HB2 MET 8 HB2 MET 8 -26.921 33.127 -0.373 55 HB3 MET 8 HB1 MET 8 -27.256 34.643 0.466 56 HG2 MET 8 HG2 MET 8 -28.979 33.380 1.836 57 HG3 MET 8 HG1 MET 8 -28.337 31.896 1.131 58 HE1 MET 8 HE1 MET 8 -28.313 32.370 4.365 59 HE2 MET 8 HE2 MET 8 -26.809 31.466 4.529 60 HE3 MET 8 HE3 MET 8 -27.991 30.981 3.317 Start of MODEL 10 1 H1 TYR 1 HT1 TYR 1 -26.395 39.119 -4.931 2 H2 TYR 1 HT2 TYR 1 -26.049 37.970 -3.727 3 H3 TYR 1 HT3 TYR 1 -26.313 39.595 -3.305 4 HA TYR 1 HA TYR 1 -28.182 37.568 -3.376 5 HB2 TYR 1 HB2 TYR 1 -28.053 39.694 -1.979 6 HB3 TYR 1 HB1 TYR 1 -28.722 40.546 -3.371 7 HD1 TYR 1 HD1 TYR 1 -29.364 37.800 -0.942 8 HD2 TYR 1 HD2 TYR 1 -31.039 40.415 -3.908 9 HE1 TYR 1 HE1 TYR 1 -31.645 37.078 -0.290 10 HE2 TYR 1 HE2 TYR 1 -33.320 39.693 -3.258 11 HH TYR 1 HH TYR 1 -33.846 37.533 -0.500 12 H SER 2 HN SER 2 -27.789 36.939 -5.738 13 HA SER 2 HA SER 2 -28.712 38.486 -7.887 14 HB2 SER 2 HB2 SER 2 -27.398 36.412 -8.156 15 HB3 SER 2 HB1 SER 2 -28.774 35.473 -7.588 16 HG SER 2 HG SER 2 -28.342 35.997 -10.011 17 H THR 3 HN THR 3 -30.421 36.582 -5.510 18 HA THR 3 HA THR 3 -32.924 37.783 -6.165 19 HB THR 3 HB THR 3 -33.137 34.856 -6.565 20 HG1 THR 3 HG1 THR 3 -31.402 35.234 -7.883 21 HG21 THR 3 HG21 THR 3 -34.908 35.520 -8.039 22 HG22 THR 3 HG22 THR 3 -34.310 37.178 -8.108 23 HG23 THR 3 HG23 THR 3 -35.020 36.557 -6.617 24 H CYS 4 HN CYS 4 -32.257 34.957 -3.251 25 HA CYS 4 HA CYS 4 -31.106 35.106 -5.972 26 HB2 CYS 4 HB2 CYS 4 -29.175 33.927 -4.329 27 HB3 CYS 4 HB1 CYS 4 -29.130 35.555 -5.007 28 H ASP 5 HN ASP 5 -31.169 33.281 -7.117 29 HA ASP 5 HA ASP 5 -32.699 31.088 -6.477 30 HB2 ASP 5 HB2 ASP 5 -30.298 31.300 -8.298 31 HB3 ASP 5 HB1 ASP 5 -31.313 29.861 -8.210 32 H PHE 6 HN PHE 6 -29.417 31.783 -5.531 33 HA PHE 6 HA PHE 6 -28.900 29.082 -4.594 34 HB2 PHE 6 HB2 PHE 6 -27.365 31.582 -4.908 35 HB3 PHE 6 HB1 PHE 6 -26.915 30.602 -3.512 36 HD1 PHE 6 HD1 PHE 6 -28.263 29.466 -6.801 37 HD2 PHE 6 HD2 PHE 6 -24.870 29.604 -4.169 38 HE1 PHE 6 HE1 PHE 6 -27.043 27.902 -8.290 39 HE2 PHE 6 HE2 PHE 6 -23.652 28.040 -5.657 40 HZ PHE 6 HZ PHE 6 -24.738 27.188 -7.718 41 H ILE 7 HN ILE 7 -31.156 30.721 -3.493 42 HA ILE 7 HA ILE 7 -32.197 30.810 -1.434 43 HB ILE 7 HB ILE 7 -29.622 29.815 -0.209 44 HG12 ILE 7 HG12 ILE 7 -31.701 27.822 -0.729 45 HG13 ILE 7 HG11 ILE 7 -31.049 28.515 -2.215 46 HG21 ILE 7 HG21 ILE 7 -31.594 30.721 1.179 47 HG22 ILE 7 HG22 ILE 7 -31.008 29.108 1.584 48 HG23 ILE 7 HG23 ILE 7 -32.478 29.298 0.629 49 HD11 ILE 7 HD11 ILE 7 -29.818 26.468 -1.267 50 HD12 ILE 7 HD12 ILE 7 -29.255 27.542 0.012 51 HD13 ILE 7 HD13 ILE 7 -28.827 27.872 -1.667 52 H MET 8 HN MET 8 -28.960 32.065 -1.847 53 HA MET 8 HA MET 8 -29.669 34.341 -0.097 54 HB2 MET 8 HB2 MET 8 -26.961 33.014 -0.379 55 HB3 MET 8 HB1 MET 8 -27.286 34.478 0.550 56 HG2 MET 8 HG2 MET 8 -28.997 33.148 1.861 57 HG3 MET 8 HG1 MET 8 -28.388 31.703 1.053 58 HE1 MET 8 HE1 MET 8 -24.869 31.245 2.079 59 HE2 MET 8 HE2 MET 8 -25.031 32.583 0.944 60 HE3 MET 8 HE3 MET 8 -26.079 31.174 0.792