*HEADER TOXIN 09-NOV-09 SMS20107 *TITLE NMR STRUCTURE OF CONOTOXIN IMI ANALOGUE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ALPHA-CONOTOXIN IMI; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: CONOTOXIN IMI, ALPHA-CTX IMI; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: IMI CONOTOXIN ANALOGUE CONTAINING A9L, W10Y AND *COMPND 7 R11AMINOBUTYRIC ACID MUTATIONS. *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS IMPERIALIS; *SOURCE 4 ORGANISM_COMMON: IMPERIAL CONE; *SOURCE 5 ORGANISM_TAXID: 35631; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED BY SOLID-PHASE PEPTIDE SYNTHESIS *KEYWDS CONOTOXIN, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR R.J.CLARK, C.J.ARMISHAW !PHI assign (resid 1 and name C ) (resid 2 and name N ) (resid 2 and name CA ) (resid 2 and name C ) 1.0 -60.0 30.0 2 assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA ) (resid 3 and name C ) 1.0 -60.0 30.0 2 assign (resid 3 and name C ) (resid 4 and name N ) (resid 4 and name CA ) (resid 4 and name C ) 1.0 -100.0 80.0 2 assign (resid 4 and name C ) (resid 5 and name N ) (resid 5 and name CA ) (resid 5 and name C ) 1.0 -60.0 30.0 2 assign (resid 8 and name C ) (resid 9 and name N ) (resid 9 and name CA ) (resid 9 and name C ) 1.0 -100.0 80.0 2 assign (resid 9 and name C ) (resid 10 and name N ) (resid 10 and name CA ) (resid 10 and name C ) 1.0 -60.0 30.0 2 assign (resid 10 and name C ) (resid 11 and name N ) (resid 11 and name CA ) (resid 11 and name C ) 1.0 -120.0 30.0 2 assign (resid 11 and name C ) (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name C ) 1.0 -60.0 30.0 2 !CHI assign (resid 2 and name N ) (resid 2 and name CA ) (resid 2 and name CB ) (resid 2 and name SG ) 1.0 180.0 30.0 2 assign (resid 3 and name N ) (resid 3 and name CA ) (resid 3 and name CB ) (resid 3 and name SG ) 1.0 180.0 30.0 2 assign (resid 4 and name N ) (resid 4 and name CA ) (resid 4 and name CB ) (resid 4 and name OG ) 1.0 180.0 30.0 2 assign (resid 7 and name N ) (resid 7 and name CA ) (resid 7 and name CB ) (resid 7 and name CG ) 1.0 180.0 30.0 2 assign (resid 8 and name N ) (resid 8 and name CA ) (resid 8 and name CB ) (resid 8 and name SG ) 1.0 180.0 30.0 2 assign (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name CB ) (resid 12 and name SG ) 1.0 -60.0 30.0 2 assign (resid 3 and name HB1) (resid 4 and name HN) 2.980 1.180 1.180 assign (resid 3 and name HB2) (resid 4 and name HN) 3.015 1.215 1.215 assign (resid 2 and name HB2) (resid 3 and name HN) 3.100 1.300 1.300 assign (resid 2 and name HA) (resid 3 and name HN) 2.560 0.760 0.760 assign (resid 5 and name HA) (resid 6 and name HD1) 2.430 0.630 0.630 assign (resid 5 and name HA) (resid 6 and name HD2) 2.430 0.630 0.630 assign (resid 6 and name HA) (resid 7 and name HN) 2.600 0.800 0.800 assign (resid 5 and name HA) (resid 7 and name HN) 3.180 1.380 1.380 assign (resid 7 and name HA) (resid 8 and name HN) 2.505 0.705 0.705 assign (resid 7 and name HG#) (resid 8 and name HN) 2.990 1.190 1.190 assign (resid 7 and name HB1) (resid 8 and name HN) 2.970 1.170 1.170 assign (resid 7 and name HB2) (resid 8 and name HN) 3.035 1.235 1.235 assign (resid 8 and name HA) (resid 9 and name HN) 2.475 0.675 0.675 assign (resid 9 and name HN) (resid 9 and name HG) 2.860 1.060 1.060 assign (resid 9 and name HB#) (resid 10 and name HN) 3.175 1.375 1.375 assign (resid 10 and name HA) (resid 11 and name HN) 2.450 0.950 0.950 assign (resid 10 and name HB2) (resid 11 and name HN) 2.840 1.540 1.540 assign (resid 10 and name HB1) (resid 11 and name HN) 2.755 1.455 1.455 assign (resid 11 and name HA) (resid 12 and name HN) 2.465 0.665 0.665 assign (resid 2 and name HN) (resid 3 and name HN) 2.515 0.715 0.715 assign (resid 3 and name HN) (resid 4 and name HN) 2.545 0.745 0.745 assign (resid 7 and name HN) (resid 8 and name HN) 2.300 0.500 0.500 assign (resid 6 and name HG#) (resid 7 and name HN) 2.945 1.145 1.145 assign (resid 5 and name HB2) (resid 8 and name HN) 3.145 1.345 1.345 assign (resid 5 and name HB1) (resid 8 and name HN) 3.145 1.345 1.345 assign (resid 8 and name HN) (resid 9 and name HB#) 3.335 1.535 1.535 assign (resid 7 and name HN) (resid 9 and name HB#) 3.195 1.395 1.395 assign (resid 8 and name HB1) (resid 9 and name HN) 3.385 1.585 1.585 assign (resid 8 and name HB2) (resid 9 and name HN) 3.175 1.375 1.375 assign (resid 7 and name HN) (resid 8 and name HB2) 3.260 1.460 1.460 assign (resid 6 and name HD2) (resid 7 and name HN) 3.080 1.280 1.280 assign (resid 6 and name HD1) (resid 7 and name HN) 3.080 1.280 1.280 assign (resid 6 and name HA) (resid 8 and name HN) 2.950 1.150 1.150 assign (resid 9 and name HB#) (resid 10 and name HD#) 2.905 1.105 1.105 assign (resid 9 and name HB#) (resid 10 and name HE#) 3.005 1.205 1.205 assign (resid 10 and name HD#) (resid 11 and name HG#) 3.215 1.415 1.415 assign (resid 10 and name HE#) (resid 11 and name HG#) 3.065 1.265 1.265 assign (resid 2 and name HA) (resid 8 and name HB2) 3.375 1.575 1.575 assign (resid 3 and name HA) (resid 12 and name HB2) 2.965 1.165 1.165 assign (resid 3 and name HA) (resid 12 and name HB1) 2.975 1.175 1.175 assign (resid 5 and name HA) (resid 6 and name HG#) 2.885 1.085 1.085 assign (resid 8 and name HA) (resid 9 and name HB#) 3.205 1.405 1.405 assign (resid 4 and name HA) (resid 9 and name HA) 2.555 0.755 0.755 assign (resid 1 and name HA#) (resid 2 and name HN) 2.355 0.555 0.555 assign (resid 1 and name HA#) (resid 3 and name HN) 2.895 1.095 1.095 assign (resid 2 and name HA) (resid 5 and name HB#) 3.170 1.370 1.370 assign (resid 5 and name HA) (resid 6 and name HD#) 2.230 0.430 0.430 assign (resid 5 and name HB#) (resid 6 and name HD#) 2.745 0.945 0.945 assign (resid 5 and name HB#) (resid 7 and name HN) 3.105 1.305 1.305 assign (resid 5 and name HB#) (resid 8 and name HN) 2.735 0.935 0.935 assign (resid 6 and name HB#) (resid 7 and name HN) 2.945 1.145 1.145 assign (resid 6 and name HD#) (resid 7 and name HN) 2.725 0.925 0.925 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 -0.881 9.050 -4.005 2 HA2 GLY 1 2HA GLY 1 -2.157 7.939 -2.039 3 HA3 GLY 1 1HA GLY 1 -2.767 7.646 -3.663 4 H CYS 2 H CYS 2 -0.010 6.172 -3.905 5 HA CYS 2 HA CYS 2 -1.009 3.562 -3.754 6 HB2 CYS 2 2HB CYS 2 1.077 4.551 -4.999 7 HB3 CYS 2 1HB CYS 2 1.927 4.123 -3.521 8 H CYS 3 H CYS 3 0.554 5.561 -1.426 9 HA CYS 3 HA CYS 3 1.434 3.602 0.388 10 HB2 CYS 3 2HB CYS 3 1.874 6.205 0.212 11 HB3 CYS 3 1HB CYS 3 0.549 6.278 1.367 12 H SER 4 H SER 4 -1.743 4.412 -0.423 13 HA SER 4 HA SER 4 -2.662 3.383 2.175 14 HB2 SER 4 2HB SER 4 -3.306 5.774 1.672 15 HB3 SER 4 1HB SER 4 -4.263 5.168 0.323 16 HG SER 4 HG SER 4 -5.283 3.785 2.016 17 H ASP 5 H ASP 5 -2.053 2.315 -0.733 18 HA ASP 5 HA ASP 5 -4.553 1.048 -1.439 19 HB2 ASP 5 2HB ASP 5 -3.010 1.618 -3.221 20 HB3 ASP 5 1HB ASP 5 -1.714 0.715 -2.448 21 HA PRO 6 HA PRO 6 -4.245 -2.292 1.464 22 HB2 PRO 6 2HB PRO 6 -5.448 -3.953 -0.684 23 HB3 PRO 6 1HB PRO 6 -5.992 -3.693 0.977 24 HG2 PRO 6 2HG PRO 6 -7.245 -2.526 -1.064 25 HG3 PRO 6 1HG PRO 6 -7.005 -1.671 0.470 26 HD2 PRO 6 2HD PRO 6 -5.549 -1.364 -2.122 27 HD3 PRO 6 1HD PRO 6 -6.030 -0.126 -0.943 28 H ARG 7 H ARG 7 -2.815 -2.430 -1.639 29 HA ARG 7 HA ARG 7 -1.213 -4.775 -0.866 30 HB2 ARG 7 2HB ARG 7 -2.169 -5.472 -2.808 31 HB3 ARG 7 1HB ARG 7 -2.433 -3.842 -3.392 32 HG2 ARG 7 2HG ARG 7 0.253 -4.004 -3.590 33 HG3 ARG 7 1HG ARG 7 -0.204 -5.688 -3.869 34 HD2 ARG 7 2HD ARG 7 -0.076 -4.119 -5.901 35 HD3 ARG 7 1HD ARG 7 -1.492 -5.156 -5.739 36 HE ARG 7 HE ARG 7 -2.081 -2.711 -4.499 37 HH11 ARG 7 1HH1 ARG 7 -1.371 -3.904 -7.721 38 HH12 ARG 7 2HH1 ARG 7 -2.353 -2.721 -8.515 39 HH21 ARG 7 1HH2 ARG 7 -3.398 -1.161 -5.533 40 HH22 ARG 7 2HH2 ARG 7 -3.505 -1.155 -7.269 41 H CYS 8 H CYS 8 -1.180 -1.484 -1.286 42 HA CYS 8 HA CYS 8 1.749 -1.429 -1.640 43 HB2 CYS 8 2HB CYS 8 0.440 -0.585 -3.593 44 HB3 CYS 8 1HB CYS 8 -0.241 0.655 -2.557 45 H LEU 9 H LEU 9 -0.341 -1.260 0.658 46 HA LEU 9 HA LEU 9 0.023 1.234 1.949 47 HB2 LEU 9 2HB LEU 9 -1.329 -1.240 2.363 48 HB3 LEU 9 1HB LEU 9 -0.460 -0.839 3.832 49 HG LEU 9 HG LEU 9 -2.264 1.162 2.494 50 HD11 LEU 9 1HD1 LEU 9 -3.605 -0.828 2.883 51 HD12 LEU 9 2HD1 LEU 9 -4.041 0.446 4.023 52 HD13 LEU 9 3HD1 LEU 9 -3.037 -0.904 4.551 53 HD21 LEU 9 3HD2 LEU 9 -1.315 0.812 5.337 54 HD22 LEU 9 1HD2 LEU 9 -2.371 2.097 4.750 55 HD23 LEU 9 2HD2 LEU 9 -0.705 1.996 4.180 56 H TYR 10 H TYR 10 1.592 -1.920 2.286 57 HA TYR 10 HA TYR 10 3.401 -0.951 4.327 58 HB2 TYR 10 2HB TYR 10 4.318 -3.302 4.187 59 HB3 TYR 10 1HB TYR 10 2.624 -3.174 4.637 60 HD1 TYR 10 1HD TYR 10 0.856 -3.734 2.961 61 HD2 TYR 10 2HD TYR 10 4.982 -4.458 2.219 62 HE1 TYR 10 1HE TYR 10 0.252 -5.275 1.144 63 HE2 TYR 10 2HE TYR 10 4.389 -5.999 0.398 64 HH TYR 10 HH TYR 10 1.318 -6.164 -0.941 65 H ABA 11 H ABA 11 3.325 -1.026 0.978 66 HA ABA 11 HA ABA 11 6.180 -0.383 0.859 67 HB3 ABA 11 1HB ABA 11 6.267 -1.615 -1.376 68 HB2 ABA 11 2HB ABA 11 4.757 -2.384 -0.899 69 HG1 ABA 11 3HG1 ABA 11 6.222 -2.906 1.276 70 HG3 ABA 11 1HG1 ABA 11 7.498 -2.842 0.061 71 HG2 ABA 11 2HG1 ABA 11 6.152 -3.966 -0.132 72 H CYS 12 H CYS 12 4.967 1.720 0.921 73 HA CYS 12 HA CYS 12 3.388 2.607 -1.222 74 HB2 CYS 12 2HB CYS 12 5.193 4.399 0.389 75 HB3 CYS 12 1HB CYS 12 3.615 4.767 -0.300 76 HN1 NH2 13 HN1 NH2 13 4.257 2.134 -3.202 77 HN2 NH2 13 HN2 NH2 13 5.687 2.881 -3.823 Start of MODEL 2 1 H1 GLY 1 H GLY 1 -1.470 7.953 -5.021 2 HA2 GLY 1 2HA GLY 1 -2.316 7.343 -2.637 3 HA3 GLY 1 1HA GLY 1 -3.137 6.609 -4.009 4 H CYS 2 H CYS 2 -0.219 5.339 -4.224 5 HA CYS 2 HA CYS 2 -0.920 2.768 -3.440 6 HB2 CYS 2 2HB CYS 2 0.820 2.689 -4.912 7 HB3 CYS 2 1HB CYS 2 1.586 4.124 -4.245 8 H CYS 3 H CYS 3 0.613 5.306 -1.648 9 HA CYS 3 HA CYS 3 1.667 3.846 0.500 10 HB2 CYS 3 2HB CYS 3 1.832 6.399 -0.190 11 HB3 CYS 3 1HB CYS 3 0.527 6.563 0.980 12 H SER 4 H SER 4 -1.627 4.398 -0.308 13 HA SER 4 HA SER 4 -2.371 3.417 2.356 14 HB2 SER 4 2HB SER 4 -2.898 5.871 2.068 15 HB3 SER 4 1HB SER 4 -4.011 5.419 0.779 16 HG SER 4 HG SER 4 -4.974 3.994 2.466 17 H ASP 5 H ASP 5 -2.034 2.377 -0.535 18 HA ASP 5 HA ASP 5 -4.688 1.387 -1.151 19 HB2 ASP 5 2HB ASP 5 -3.289 1.871 -3.041 20 HB3 ASP 5 1HB ASP 5 -1.959 0.928 -2.377 21 HA PRO 6 HA PRO 6 -4.507 -2.076 1.581 22 HB2 PRO 6 2HB PRO 6 -6.027 -3.844 0.089 23 HB3 PRO 6 1HB PRO 6 -6.670 -2.610 1.175 24 HG2 PRO 6 2HG PRO 6 -6.320 -2.528 -1.793 25 HG3 PRO 6 1HG PRO 6 -7.663 -1.923 -0.804 26 HD2 PRO 6 2HD PRO 6 -5.821 -0.262 -1.805 27 HD3 PRO 6 1HD PRO 6 -6.503 -0.006 -0.184 28 H ARG 7 H ARG 7 -3.232 -2.232 -1.590 29 HA ARG 7 HA ARG 7 -1.893 -4.766 -0.914 30 HB2 ARG 7 2HB ARG 7 -3.090 -5.391 -2.752 31 HB3 ARG 7 1HB ARG 7 -3.162 -3.770 -3.402 32 HG2 ARG 7 2HG ARG 7 -0.480 -4.891 -3.468 33 HG3 ARG 7 1HG ARG 7 -1.656 -5.846 -4.376 34 HD2 ARG 7 2HD ARG 7 -1.524 -2.868 -4.688 35 HD3 ARG 7 1HD ARG 7 -0.416 -3.915 -5.573 36 HE ARG 7 HE ARG 7 -2.284 -4.860 -6.712 37 HH11 ARG 7 1HH1 ARG 7 -3.103 -2.119 -4.685 38 HH12 ARG 7 2HH1 ARG 7 -4.566 -1.761 -5.547 39 HH21 ARG 7 1HH2 ARG 7 -4.224 -4.387 -7.847 40 HH22 ARG 7 2HH2 ARG 7 -5.204 -3.051 -7.342 41 H CYS 8 H CYS 8 -1.520 -1.521 -1.323 42 HA CYS 8 HA CYS 8 1.348 -1.820 -1.936 43 HB2 CYS 8 2HB CYS 8 -0.316 -0.607 -3.602 44 HB3 CYS 8 1HB CYS 8 -0.065 0.746 -2.509 45 H LEU 9 H LEU 9 -0.623 -1.302 0.495 46 HA LEU 9 HA LEU 9 0.035 1.018 1.827 47 HB2 LEU 9 2HB LEU 9 -0.962 -1.646 2.495 48 HB3 LEU 9 1HB LEU 9 -0.139 -0.859 3.830 49 HG LEU 9 HG LEU 9 -2.382 0.446 2.291 50 HD11 LEU 9 1HD1 LEU 9 -2.526 -1.119 4.864 51 HD12 LEU 9 2HD1 LEU 9 -3.219 -1.596 3.314 52 HD13 LEU 9 3HD1 LEU 9 -3.837 -0.175 4.156 53 HD21 LEU 9 3HD2 LEU 9 -2.507 1.887 4.268 54 HD22 LEU 9 1HD2 LEU 9 -0.923 1.975 3.498 55 HD23 LEU 9 2HD2 LEU 9 -1.134 1.033 4.974 56 H TYR 10 H TYR 10 1.821 -2.025 1.713 57 HA TYR 10 HA TYR 10 3.843 -1.030 3.549 58 HB2 TYR 10 2HB TYR 10 4.837 -3.324 3.196 59 HB3 TYR 10 1HB TYR 10 3.229 -3.275 3.896 60 HD1 TYR 10 2HD TYR 10 1.275 -4.010 2.617 61 HD2 TYR 10 1HD TYR 10 5.203 -4.289 1.006 62 HE1 TYR 10 2HE TYR 10 0.448 -5.551 0.893 63 HE2 TYR 10 1HE TYR 10 4.388 -5.835 -0.724 64 HH TYR 10 HH TYR 10 2.504 -7.406 -1.050 65 H ABA 11 H ABA 11 3.284 -0.334 0.554 66 HA ABA 11 HA ABA 11 6.087 -0.545 -0.333 67 HB3 ABA 11 1HB ABA 11 5.228 -0.203 -2.632 68 HB2 ABA 11 2HB ABA 11 3.587 -0.172 -1.994 69 HG1 ABA 11 3HG1 ABA 11 5.422 -2.453 -2.396 70 HG3 ABA 11 1HG1 ABA 11 3.680 -2.335 -2.643 71 HG2 ABA 11 2HG1 ABA 11 4.329 -2.517 -1.014 72 H CYS 12 H CYS 12 5.036 1.451 1.499 73 HA CYS 12 HA CYS 12 4.741 3.918 0.079 74 HB2 CYS 12 2HB CYS 12 5.095 3.177 2.963 75 HB3 CYS 12 1HB CYS 12 5.187 4.859 2.463 76 HN1 NH2 13 HN1 NH2 13 6.600 3.895 -1.263 77 HN2 NH2 13 HN2 NH2 13 8.156 4.323 -0.646 Start of MODEL 3 1 H1 GLY 1 H GLY 1 -1.461 7.993 -4.971 2 HA2 GLY 1 2HA GLY 1 -2.328 7.366 -2.613 3 HA3 GLY 1 1HA GLY 1 -3.134 6.620 -3.987 4 H CYS 2 H CYS 2 -0.238 5.346 -4.212 5 HA CYS 2 HA CYS 2 -0.922 2.783 -3.405 6 HB2 CYS 2 2HB CYS 2 0.815 2.699 -4.881 7 HB3 CYS 2 1HB CYS 2 1.576 4.143 -4.226 8 H CYS 3 H CYS 3 0.605 5.329 -1.615 9 HA CYS 3 HA CYS 3 1.664 3.862 0.527 10 HB2 CYS 3 2HB CYS 3 1.834 6.416 -0.153 11 HB3 CYS 3 1HB CYS 3 0.532 6.579 1.022 12 H SER 4 H SER 4 -1.622 4.406 -0.284 13 HA SER 4 HA SER 4 -2.386 3.422 2.374 14 HB2 SER 4 2HB SER 4 -2.911 5.863 2.144 15 HB3 SER 4 1HB SER 4 -3.964 5.468 0.787 16 HG SER 4 HG SER 4 -5.050 4.021 2.356 17 H ASP 5 H ASP 5 -1.975 2.304 -0.421 18 HA ASP 5 HA ASP 5 -4.634 1.373 -1.136 19 HB2 ASP 5 2HB ASP 5 -3.134 1.878 -2.965 20 HB3 ASP 5 1HB ASP 5 -1.890 0.826 -2.297 21 HA PRO 6 HA PRO 6 -4.581 -2.162 1.497 22 HB2 PRO 6 2HB PRO 6 -5.979 -3.569 -0.703 23 HB3 PRO 6 1HB PRO 6 -6.472 -3.336 0.977 24 HG2 PRO 6 2HG PRO 6 -7.619 -1.951 -0.992 25 HG3 PRO 6 1HG PRO 6 -7.286 -1.203 0.580 26 HD2 PRO 6 2HD PRO 6 -5.816 -0.918 -2.007 27 HD3 PRO 6 1HD PRO 6 -6.173 0.305 -0.771 28 H ARG 7 H ARG 7 -3.208 -2.292 -1.661 29 HA ARG 7 HA ARG 7 -1.804 -4.771 -0.895 30 HB2 ARG 7 2HB ARG 7 -3.318 -5.039 -2.837 31 HB3 ARG 7 1HB ARG 7 -2.433 -3.776 -3.680 32 HG2 ARG 7 2HG ARG 7 -1.782 -5.991 -4.445 33 HG3 ARG 7 1HG ARG 7 -0.434 -5.148 -3.679 34 HD2 ARG 7 2HD ARG 7 -0.744 -7.602 -3.080 35 HD3 ARG 7 1HD ARG 7 -0.563 -6.469 -1.742 36 HE ARG 7 HE ARG 7 -3.199 -7.456 -2.621 37 HH11 ARG 7 1HH1 ARG 7 -0.829 -6.840 -0.123 38 HH12 ARG 7 2HH1 ARG 7 -1.919 -7.197 1.179 39 HH21 ARG 7 1HH2 ARG 7 -4.641 -7.953 -0.902 40 HH22 ARG 7 2HH2 ARG 7 -4.088 -7.841 0.734 41 H CYS 8 H CYS 8 -1.485 -1.519 -1.318 42 HA CYS 8 HA CYS 8 1.388 -1.787 -1.909 43 HB2 CYS 8 2HB CYS 8 -0.264 -0.626 -3.613 44 HB3 CYS 8 1HB CYS 8 -0.062 0.748 -2.535 45 H LEU 9 H LEU 9 -0.640 -1.190 0.489 46 HA LEU 9 HA LEU 9 0.075 1.149 1.766 47 HB2 LEU 9 2HB LEU 9 -1.246 -1.289 2.381 48 HB3 LEU 9 1HB LEU 9 -0.166 -0.914 3.710 49 HG LEU 9 HG LEU 9 -2.135 1.095 2.631 50 HD11 LEU 9 1HD1 LEU 9 -3.607 0.464 4.487 51 HD12 LEU 9 2HD1 LEU 9 -2.531 -0.878 4.876 52 HD13 LEU 9 3HD1 LEU 9 -3.395 -0.856 3.339 53 HD21 LEU 9 3HD2 LEU 9 -1.829 2.119 4.833 54 HD22 LEU 9 1HD2 LEU 9 -0.301 1.988 3.963 55 HD23 LEU 9 2HD2 LEU 9 -0.677 0.854 5.262 56 H TYR 10 H TYR 10 1.729 -1.972 1.809 57 HA TYR 10 HA TYR 10 3.782 -0.957 3.600 58 HB2 TYR 10 2HB TYR 10 4.699 -3.342 3.243 59 HB3 TYR 10 1HB TYR 10 3.216 -3.120 4.151 60 HD1 TYR 10 2HD TYR 10 4.572 -4.195 0.886 61 HD2 TYR 10 1HD TYR 10 1.165 -4.066 3.432 62 HE1 TYR 10 2HE TYR 10 3.413 -5.785 -0.589 63 HE2 TYR 10 1HE TYR 10 0.000 -5.657 1.966 64 HH TYR 10 HH TYR 10 1.625 -7.341 -0.575 65 H ABA 11 H ABA 11 3.277 -0.289 0.656 66 HA ABA 11 HA ABA 11 6.064 -0.639 -0.241 67 HB3 ABA 11 1HB ABA 11 5.212 -0.448 -2.563 68 HB2 ABA 11 2HB ABA 11 3.569 -0.375 -1.935 69 HG1 ABA 11 3HG1 ABA 11 5.400 -2.679 -2.187 70 HG3 ABA 11 1HG1 ABA 11 3.658 -2.574 -2.438 71 HG2 ABA 11 2HG1 ABA 11 4.310 -2.653 -0.801 72 H CYS 12 H CYS 12 5.025 1.467 1.457 73 HA CYS 12 HA CYS 12 4.669 3.843 -0.078 74 HB2 CYS 12 2HB CYS 12 5.226 3.290 2.819 75 HB3 CYS 12 1HB CYS 12 5.227 4.935 2.204 76 HN1 NH2 13 HN1 NH2 13 6.417 3.857 -1.523 77 HN2 NH2 13 HN2 NH2 13 8.013 4.293 -1.025 Start of MODEL 4 1 H1 GLY 1 H GLY 1 -0.107 8.774 -4.076 2 HA2 GLY 1 2HA GLY 1 -1.641 7.831 -2.250 3 HA3 GLY 1 1HA GLY 1 -2.155 7.542 -3.907 4 H CYS 2 H CYS 2 0.402 5.773 -3.975 5 HA CYS 2 HA CYS 2 -0.895 3.293 -3.738 6 HB2 CYS 2 2HB CYS 2 1.343 4.059 -4.963 7 HB3 CYS 2 1HB CYS 2 2.077 3.447 -3.487 8 H CYS 3 H CYS 3 0.782 5.252 -1.496 9 HA CYS 3 HA CYS 3 1.592 3.456 0.466 10 HB2 CYS 3 2HB CYS 3 2.175 5.875 0.335 11 HB3 CYS 3 1HB CYS 3 0.552 6.263 0.890 12 H SER 4 H SER 4 -1.647 4.449 -0.354 13 HA SER 4 HA SER 4 -2.578 3.325 2.198 14 HB2 SER 4 2HB SER 4 -3.167 5.718 1.777 15 HB3 SER 4 1HB SER 4 -4.099 5.202 0.374 16 HG SER 4 HG SER 4 -5.194 3.768 2.004 17 H ASP 5 H ASP 5 -2.061 2.209 -0.733 18 HA ASP 5 HA ASP 5 -4.644 1.080 -1.357 19 HB2 ASP 5 2HB ASP 5 -3.165 1.465 -3.212 20 HB3 ASP 5 1HB ASP 5 -1.861 0.576 -2.434 21 HA PRO 6 HA PRO 6 -4.554 -2.210 1.585 22 HB2 PRO 6 2HB PRO 6 -5.894 -4.130 0.102 23 HB3 PRO 6 1HB PRO 6 -6.659 -2.865 1.068 24 HG2 PRO 6 2HG PRO 6 -6.114 -2.940 -1.869 25 HG3 PRO 6 1HG PRO 6 -7.536 -2.327 -1.007 26 HD2 PRO 6 2HD PRO 6 -5.687 -0.663 -1.992 27 HD3 PRO 6 1HD PRO 6 -6.486 -0.334 -0.439 28 H ARG 7 H ARG 7 -3.111 -2.560 -1.507 29 HA ARG 7 HA ARG 7 -1.690 -4.962 -0.565 30 HB2 ARG 7 2HB ARG 7 -2.750 -5.779 -2.414 31 HB3 ARG 7 1HB ARG 7 -2.872 -4.210 -3.178 32 HG2 ARG 7 2HG ARG 7 -0.136 -5.197 -3.034 33 HG3 ARG 7 1HG ARG 7 -1.220 -6.253 -3.946 34 HD2 ARG 7 2HD ARG 7 -1.208 -3.294 -4.419 35 HD3 ARG 7 1HD ARG 7 0.001 -4.327 -5.179 36 HE ARG 7 HE ARG 7 -1.761 -5.445 -6.349 37 HH11 ARG 7 1HH1 ARG 7 -2.796 -2.593 -4.590 38 HH12 ARG 7 2HH1 ARG 7 -4.197 -2.340 -5.582 39 HH21 ARG 7 1HH2 ARG 7 -3.622 -5.112 -7.651 40 HH22 ARG 7 2HH2 ARG 7 -4.668 -3.773 -7.318 41 H CYS 8 H CYS 8 -1.464 -1.747 -1.224 42 HA CYS 8 HA CYS 8 1.445 -1.906 -1.686 43 HB2 CYS 8 2HB CYS 8 0.048 -0.987 -3.576 44 HB3 CYS 8 1HB CYS 8 -0.372 0.356 -2.524 45 H LEU 9 H LEU 9 -0.553 -1.502 0.692 46 HA LEU 9 HA LEU 9 -0.134 0.936 1.934 47 HB2 LEU 9 2HB LEU 9 -1.018 -1.729 2.639 48 HB3 LEU 9 1HB LEU 9 -0.153 -0.976 3.968 49 HG LEU 9 HG LEU 9 -2.422 0.414 2.559 50 HD11 LEU 9 1HD1 LEU 9 -3.282 -1.699 3.389 51 HD12 LEU 9 2HD1 LEU 9 -3.874 -0.362 4.376 52 HD13 LEU 9 3HD1 LEU 9 -2.569 -1.389 4.971 53 HD21 LEU 9 3HD2 LEU 9 -2.538 1.669 4.661 54 HD22 LEU 9 1HD2 LEU 9 -0.955 1.818 3.899 55 HD23 LEU 9 2HD2 LEU 9 -1.169 0.746 5.283 56 H TYR 10 H TYR 10 1.855 -1.982 2.004 57 HA TYR 10 HA TYR 10 3.820 -0.715 3.731 58 HB2 TYR 10 2HB TYR 10 4.960 -2.945 3.582 59 HB3 TYR 10 1HB TYR 10 3.334 -2.981 4.240 60 HD1 TYR 10 2HD TYR 10 1.448 -3.835 2.846 61 HD2 TYR 10 1HD TYR 10 5.505 -4.157 1.601 62 HE1 TYR 10 2HE TYR 10 0.803 -5.555 1.216 63 HE2 TYR 10 1HE TYR 10 4.870 -5.883 -0.032 64 HH TYR 10 HH TYR 10 3.037 -7.539 -0.346 65 H ABA 11 H ABA 11 3.151 -0.383 0.670 66 HA ABA 11 HA ABA 11 5.970 -0.278 -0.192 67 HB3 ABA 11 1HB ABA 11 5.135 -0.540 -2.523 68 HB2 ABA 11 2HB ABA 11 3.511 -0.773 -1.887 69 HG1 ABA 11 3HG1 ABA 11 4.116 -2.936 -2.144 70 HG3 ABA 11 1HG1 ABA 11 4.723 -2.675 -0.509 71 HG2 ABA 11 2HG1 ABA 11 5.828 -2.606 -1.881 72 H CYS 12 H CYS 12 4.726 1.792 1.239 73 HA CYS 12 HA CYS 12 3.580 3.829 -0.259 74 HB2 CYS 12 2HB CYS 12 5.423 4.027 2.123 75 HB3 CYS 12 1HB CYS 12 4.475 5.365 1.490 76 HN1 NH2 13 HN1 NH2 13 6.989 3.099 0.265 77 HN2 NH2 13 HN2 NH2 13 7.600 4.184 -0.932 Start of MODEL 5 1 H1 GLY 1 H GLY 1 -1.244 7.952 -4.977 2 HA2 GLY 1 2HA GLY 1 -2.229 7.315 -2.660 3 HA3 GLY 1 1HA GLY 1 -2.976 6.603 -4.084 4 H CYS 2 H CYS 2 -0.097 5.282 -4.201 5 HA CYS 2 HA CYS 2 -0.874 2.725 -3.429 6 HB2 CYS 2 2HB CYS 2 0.885 2.612 -4.882 7 HB3 CYS 2 1HB CYS 2 1.677 4.024 -4.197 8 H CYS 3 H CYS 3 0.648 5.249 -1.622 9 HA CYS 3 HA CYS 3 1.666 3.818 0.550 10 HB2 CYS 3 2HB CYS 3 1.804 6.367 -0.137 11 HB3 CYS 3 1HB CYS 3 0.460 6.515 0.989 12 H SER 4 H SER 4 -1.637 4.439 -0.285 13 HA SER 4 HA SER 4 -2.401 3.397 2.354 14 HB2 SER 4 2HB SER 4 -2.946 5.834 2.113 15 HB3 SER 4 1HB SER 4 -4.002 5.422 0.764 16 HG SER 4 HG SER 4 -5.044 3.956 2.364 17 H ASP 5 H ASP 5 -2.020 2.347 -0.515 18 HA ASP 5 HA ASP 5 -4.663 1.352 -1.170 19 HB2 ASP 5 2HB ASP 5 -3.137 1.869 -3.000 20 HB3 ASP 5 1HB ASP 5 -1.924 0.779 -2.338 21 HA PRO 6 HA PRO 6 -4.444 -2.062 1.660 22 HB2 PRO 6 2HB PRO 6 -6.117 -3.477 -0.335 23 HB3 PRO 6 1HB PRO 6 -6.424 -3.168 1.377 24 HG2 PRO 6 2HG PRO 6 -7.720 -1.809 -0.518 25 HG3 PRO 6 1HG PRO 6 -7.206 -1.025 0.986 26 HD2 PRO 6 2HD PRO 6 -6.000 -0.868 -1.744 27 HD3 PRO 6 1HD PRO 6 -6.187 0.402 -0.518 28 H ARG 7 H ARG 7 -3.336 -2.205 -1.542 29 HA ARG 7 HA ARG 7 -2.060 -4.812 -1.057 30 HB2 ARG 7 2HB ARG 7 -3.317 -5.264 -2.893 31 HB3 ARG 7 1HB ARG 7 -3.391 -3.591 -3.395 32 HG2 ARG 7 2HG ARG 7 -0.804 -4.131 -3.913 33 HG3 ARG 7 1HG ARG 7 -1.526 -5.722 -4.171 34 HD2 ARG 7 2HD ARG 7 -1.395 -4.033 -6.147 35 HD3 ARG 7 1HD ARG 7 -2.858 -4.986 -5.907 36 HE ARG 7 HE ARG 7 -2.951 -2.444 -4.553 37 HH11 ARG 7 1HH1 ARG 7 -3.416 -4.017 -7.654 38 HH12 ARG 7 2HH1 ARG 7 -4.558 -2.848 -8.222 39 HH21 ARG 7 1HH2 ARG 7 -4.469 -0.906 -5.281 40 HH22 ARG 7 2HH2 ARG 7 -5.155 -1.071 -6.874 41 H CYS 8 H CYS 8 -1.553 -1.549 -1.309 42 HA CYS 8 HA CYS 8 1.295 -1.942 -1.964 43 HB2 CYS 8 2HB CYS 8 -0.297 -0.719 -3.663 44 HB3 CYS 8 1HB CYS 8 -0.081 0.645 -2.573 45 H LEU 9 H LEU 9 -0.645 -1.314 0.475 46 HA LEU 9 HA LEU 9 0.024 1.002 1.774 47 HB2 LEU 9 2HB LEU 9 -0.902 -1.674 2.487 48 HB3 LEU 9 1HB LEU 9 -0.071 -0.857 3.801 49 HG LEU 9 HG LEU 9 -2.354 0.408 2.292 50 HD11 LEU 9 1HD1 LEU 9 -3.157 -1.662 3.280 51 HD12 LEU 9 2HD1 LEU 9 -3.791 -0.268 4.155 52 HD13 LEU 9 3HD1 LEU 9 -2.462 -1.206 4.836 53 HD21 LEU 9 3HD2 LEU 9 -2.499 1.817 4.286 54 HD22 LEU 9 1HD2 LEU 9 -0.912 1.938 3.527 55 HD23 LEU 9 2HD2 LEU 9 -1.120 0.969 4.986 56 H TYR 10 H TYR 10 1.871 -2.013 1.714 57 HA TYR 10 HA TYR 10 3.863 -1.028 3.559 58 HB2 TYR 10 2HB TYR 10 4.966 -3.247 3.019 59 HB3 TYR 10 1HB TYR 10 3.364 -3.321 3.735 60 HD1 TYR 10 1HD TYR 10 1.411 -3.955 2.371 61 HD2 TYR 10 2HD TYR 10 5.360 -4.071 0.794 62 HE1 TYR 10 1HE TYR 10 0.620 -5.353 0.515 63 HE2 TYR 10 2HE TYR 10 4.580 -5.472 -1.069 64 HH TYR 10 HH TYR 10 1.370 -5.837 -1.866 65 H ABA 11 H ABA 11 3.314 -0.451 0.398 66 HA ABA 11 HA ABA 11 6.148 -0.434 -0.362 67 HB3 ABA 11 1HB ABA 11 5.323 0.020 -2.659 68 HB2 ABA 11 2HB ABA 11 3.672 -0.036 -2.050 69 HG1 ABA 11 3HG1 ABA 11 3.648 -2.208 -2.415 70 HG3 ABA 11 1HG1 ABA 11 4.918 -2.409 -1.208 71 HG2 ABA 11 2HG1 ABA 11 5.342 -2.175 -2.904 72 H CYS 12 H CYS 12 4.799 1.501 1.488 73 HA CYS 12 HA CYS 12 4.556 4.004 0.212 74 HB2 CYS 12 2HB CYS 12 5.004 3.138 3.044 75 HB3 CYS 12 1HB CYS 12 5.107 4.844 2.627 76 HN1 NH2 13 HN1 NH2 13 7.286 2.288 1.562 77 HN2 NH2 13 HN2 NH2 13 8.497 3.423 1.083 Start of MODEL 6 1 H1 GLY 1 H GLY 1 -0.130 8.968 -3.945 2 HA2 GLY 1 2HA GLY 1 -1.709 8.006 -2.125 3 HA3 GLY 1 1HA GLY 1 -2.180 7.781 -3.805 4 H CYS 2 H CYS 2 0.381 5.999 -3.842 5 HA CYS 2 HA CYS 2 -0.958 3.524 -3.719 6 HB2 CYS 2 2HB CYS 2 1.302 4.293 -4.900 7 HB3 CYS 2 1HB CYS 2 2.014 3.637 -3.432 8 H CYS 3 H CYS 3 0.660 5.406 -1.370 9 HA CYS 3 HA CYS 3 1.411 3.465 0.504 10 HB2 CYS 3 2HB CYS 3 1.966 5.997 0.361 11 HB3 CYS 3 1HB CYS 3 0.494 6.210 1.301 12 H SER 4 H SER 4 -1.745 4.355 -0.416 13 HA SER 4 HA SER 4 -2.753 3.348 2.157 14 HB2 SER 4 2HB SER 4 -3.338 5.737 1.623 15 HB3 SER 4 1HB SER 4 -4.259 5.145 0.241 16 HG SER 4 HG SER 4 -5.369 3.792 1.901 17 H ASP 5 H ASP 5 -2.115 2.198 -0.729 18 HA ASP 5 HA ASP 5 -4.658 0.981 -1.399 19 HB2 ASP 5 2HB ASP 5 -3.193 1.470 -3.241 20 HB3 ASP 5 1HB ASP 5 -1.851 0.632 -2.473 21 HA PRO 6 HA PRO 6 -4.457 -2.362 1.483 22 HB2 PRO 6 2HB PRO 6 -5.548 -3.999 -0.748 23 HB3 PRO 6 1HB PRO 6 -6.145 -3.806 0.905 24 HG2 PRO 6 2HG PRO 6 -7.361 -2.585 -1.119 25 HG3 PRO 6 1HG PRO 6 -7.156 -1.768 0.442 26 HD2 PRO 6 2HD PRO 6 -5.662 -1.378 -2.115 27 HD3 PRO 6 1HD PRO 6 -6.156 -0.181 -0.901 28 H ARG 7 H ARG 7 -2.925 -2.601 -1.605 29 HA ARG 7 HA ARG 7 -1.309 -4.861 -0.618 30 HB2 ARG 7 2HB ARG 7 -2.413 -5.636 -2.525 31 HB3 ARG 7 1HB ARG 7 -2.291 -4.095 -3.347 32 HG2 ARG 7 2HG ARG 7 0.341 -5.047 -2.927 33 HG3 ARG 7 1HG ARG 7 -0.621 -6.374 -3.582 34 HD2 ARG 7 2HD ARG 7 0.555 -4.712 -5.203 35 HD3 ARG 7 1HD ARG 7 -1.091 -5.245 -5.540 36 HE ARG 7 HE ARG 7 -1.761 -3.074 -4.384 37 HH11 ARG 7 1HH1 ARG 7 1.264 -3.421 -6.124 38 HH12 ARG 7 2HH1 ARG 7 1.344 -1.749 -6.567 39 HH21 ARG 7 1HH2 ARG 7 -1.675 -0.902 -4.971 40 HH22 ARG 7 2HH2 ARG 7 -0.338 -0.301 -5.904 41 H CYS 8 H CYS 8 -1.307 -1.625 -1.173 42 HA CYS 8 HA CYS 8 1.600 -1.565 -1.652 43 HB2 CYS 8 2HB CYS 8 -0.045 -0.648 -3.430 44 HB3 CYS 8 1HB CYS 8 -0.243 0.704 -2.327 45 H LEU 9 H LEU 9 -0.529 -1.267 0.685 46 HA LEU 9 HA LEU 9 -0.104 1.140 2.010 47 HB2 LEU 9 2HB LEU 9 -1.071 -1.548 2.604 48 HB3 LEU 9 1HB LEU 9 -0.370 -0.751 4.001 49 HG LEU 9 HG LEU 9 -2.465 0.615 2.332 50 HD11 LEU 9 1HD1 LEU 9 -4.150 -0.218 3.897 51 HD12 LEU 9 2HD1 LEU 9 -2.933 -1.238 4.664 52 HD13 LEU 9 3HD1 LEU 9 -3.402 -1.532 2.989 53 HD21 LEU 9 3HD2 LEU 9 -2.879 1.818 4.423 54 HD22 LEU 9 1HD2 LEU 9 -1.203 1.988 3.901 55 HD23 LEU 9 2HD2 LEU 9 -1.611 0.882 5.213 56 H TYR 10 H TYR 10 1.689 -1.904 2.182 57 HA TYR 10 HA TYR 10 3.605 -0.799 4.067 58 HB2 TYR 10 2HB TYR 10 4.548 -3.106 4.038 59 HB3 TYR 10 1HB TYR 10 2.852 -3.029 4.487 60 HD1 TYR 10 2HD TYR 10 1.106 -3.785 2.905 61 HD2 TYR 10 1HD TYR 10 5.248 -4.282 2.067 62 HE1 TYR 10 2HE TYR 10 0.550 -5.436 1.173 63 HE2 TYR 10 1HE TYR 10 4.703 -5.937 0.332 64 HH TYR 10 HH TYR 10 2.806 -7.509 -0.184 65 H ABA 11 H ABA 11 3.261 -0.589 0.858 66 HA ABA 11 HA ABA 11 6.145 -0.282 0.474 67 HB3 ABA 11 1HB ABA 11 5.806 -2.435 -0.476 68 HB2 ABA 11 2HB ABA 11 5.921 -1.314 -1.827 69 HG1 ABA 11 3HG1 ABA 11 3.563 -1.378 -2.172 70 HG3 ABA 11 1HG1 ABA 11 3.323 -2.314 -0.697 71 HG2 ABA 11 2HG1 ABA 11 4.158 -3.035 -2.074 72 H CYS 12 H CYS 12 4.735 1.837 0.976 73 HA CYS 12 HA CYS 12 3.306 3.154 -0.979 74 HB2 CYS 12 2HB CYS 12 5.292 4.569 0.785 75 HB3 CYS 12 1HB CYS 12 3.730 5.147 0.212 76 HN1 NH2 13 HN1 NH2 13 6.807 3.006 -0.577 77 HN2 NH2 13 HN2 NH2 13 7.203 3.718 -2.100 Start of MODEL 7 1 H1 GLY 1 H GLY 1 -1.430 7.953 -5.017 2 HA2 GLY 1 2HA GLY 1 -2.299 7.346 -2.635 3 HA3 GLY 1 1HA GLY 1 -3.106 6.619 -4.018 4 H CYS 2 H CYS 2 -0.202 5.334 -4.223 5 HA CYS 2 HA CYS 2 -0.919 2.765 -3.443 6 HB2 CYS 2 2HB CYS 2 0.826 2.680 -4.913 7 HB3 CYS 2 1HB CYS 2 1.600 4.108 -4.238 8 H CYS 3 H CYS 3 0.621 5.294 -1.646 9 HA CYS 3 HA CYS 3 1.668 3.840 0.504 10 HB2 CYS 3 2HB CYS 3 1.819 6.394 -0.181 11 HB3 CYS 3 1HB CYS 3 0.508 6.549 0.983 12 H SER 4 H SER 4 -1.629 4.417 -0.307 13 HA SER 4 HA SER 4 -2.379 3.414 2.349 14 HB2 SER 4 2HB SER 4 -2.914 5.853 2.104 15 HB3 SER 4 1HB SER 4 -3.984 5.441 0.765 16 HG SER 4 HG SER 4 -5.015 3.982 2.382 17 H ASP 5 H ASP 5 -2.028 2.372 -0.536 18 HA ASP 5 HA ASP 5 -4.681 1.383 -1.162 19 HB2 ASP 5 2HB ASP 5 -3.262 1.868 -3.042 20 HB3 ASP 5 1HB ASP 5 -1.951 0.901 -2.377 21 HA PRO 6 HA PRO 6 -4.517 -2.067 1.593 22 HB2 PRO 6 2HB PRO 6 -6.039 -3.504 -0.507 23 HB3 PRO 6 1HB PRO 6 -6.436 -3.244 1.194 24 HG2 PRO 6 2HG PRO 6 -7.683 -1.879 -0.726 25 HG3 PRO 6 1HG PRO 6 -7.255 -1.111 0.813 26 HD2 PRO 6 2HD PRO 6 -5.942 -0.868 -1.859 27 HD3 PRO 6 1HD PRO 6 -6.207 0.370 -0.614 28 H ARG 7 H ARG 7 -3.274 -2.251 -1.594 29 HA ARG 7 HA ARG 7 -1.920 -4.778 -0.915 30 HB2 ARG 7 2HB ARG 7 -3.118 -5.396 -2.753 31 HB3 ARG 7 1HB ARG 7 -3.192 -3.773 -3.397 32 HG2 ARG 7 2HG ARG 7 -0.509 -4.881 -3.478 33 HG3 ARG 7 1HG ARG 7 -1.681 -5.848 -4.375 34 HD2 ARG 7 2HD ARG 7 -1.571 -2.870 -4.696 35 HD3 ARG 7 1HD ARG 7 -0.465 -3.914 -5.587 36 HE ARG 7 HE ARG 7 -2.345 -4.877 -6.701 37 HH11 ARG 7 1HH1 ARG 7 -3.140 -2.111 -4.699 38 HH12 ARG 7 2HH1 ARG 7 -4.603 -1.750 -5.561 39 HH21 ARG 7 1HH2 ARG 7 -4.287 -4.405 -7.833 40 HH22 ARG 7 2HH2 ARG 7 -5.255 -3.057 -7.339 41 H CYS 8 H CYS 8 -1.537 -1.531 -1.327 42 HA CYS 8 HA CYS 8 1.331 -1.842 -1.945 43 HB2 CYS 8 2HB CYS 8 -0.334 -0.621 -3.604 44 HB3 CYS 8 1HB CYS 8 -0.077 0.731 -2.510 45 H LEU 9 H LEU 9 -0.625 -1.334 0.492 46 HA LEU 9 HA LEU 9 0.006 0.979 1.839 47 HB2 LEU 9 2HB LEU 9 -0.936 -1.710 2.486 48 HB3 LEU 9 1HB LEU 9 -0.129 -0.915 3.827 49 HG LEU 9 HG LEU 9 -2.418 0.323 2.298 50 HD11 LEU 9 1HD1 LEU 9 -2.475 -1.199 4.900 51 HD12 LEU 9 2HD1 LEU 9 -3.176 -1.726 3.369 52 HD13 LEU 9 3HD1 LEU 9 -3.825 -0.309 4.195 53 HD21 LEU 9 3HD2 LEU 9 -0.981 1.912 3.458 54 HD22 LEU 9 1HD2 LEU 9 -1.153 0.993 4.953 55 HD23 LEU 9 2HD2 LEU 9 -2.555 1.797 4.246 56 H TYR 10 H TYR 10 1.845 -2.035 1.708 57 HA TYR 10 HA TYR 10 3.854 -1.014 3.543 58 HB2 TYR 10 2HB TYR 10 4.877 -3.286 3.209 59 HB3 TYR 10 1HB TYR 10 3.252 -3.275 3.870 60 HD1 TYR 10 1HD TYR 10 1.331 -3.971 2.482 61 HD2 TYR 10 2HD TYR 10 5.335 -4.299 1.078 62 HE1 TYR 10 1HE TYR 10 0.580 -5.515 0.728 63 HE2 TYR 10 2HE TYR 10 4.594 -5.846 -0.684 64 HH TYR 10 HH TYR 10 2.710 -7.404 -1.093 65 H ABA 11 H ABA 11 3.284 -0.332 0.537 66 HA ABA 11 HA ABA 11 6.088 -0.511 -0.349 67 HB3 ABA 11 1HB ABA 11 5.221 -0.158 -2.643 68 HB2 ABA 11 2HB ABA 11 3.583 -0.137 -2.001 69 HG1 ABA 11 3HG1 ABA 11 4.067 -2.464 -1.112 70 HG3 ABA 11 1HG1 ABA 11 5.492 -2.438 -2.150 71 HG2 ABA 11 2HG1 ABA 11 3.883 -2.287 -2.858 72 H CYS 12 H CYS 12 5.043 1.468 1.499 73 HA CYS 12 HA CYS 12 4.740 3.943 0.091 74 HB2 CYS 12 2HB CYS 12 5.093 3.192 2.973 75 HB3 CYS 12 1HB CYS 12 5.174 4.876 2.477 76 HN1 NH2 13 HN1 NH2 13 6.607 3.909 -1.249 77 HN2 NH2 13 HN2 NH2 13 8.159 4.344 -0.625 Start of MODEL 8 1 H1 GLY 1 H GLY 1 -0.658 9.327 -3.839 2 HA2 GLY 1 2HA GLY 1 -2.006 8.205 -1.938 3 HA3 GLY 1 1HA GLY 1 -2.642 8.041 -3.570 4 H CYS 2 H CYS 2 0.024 6.387 -3.871 5 HA CYS 2 HA CYS 2 -1.179 3.849 -3.838 6 HB2 CYS 2 2HB CYS 2 0.903 4.666 -5.136 7 HB3 CYS 2 1HB CYS 2 1.796 4.272 -3.673 8 H CYS 3 H CYS 3 0.517 5.638 -1.448 9 HA CYS 3 HA CYS 3 1.325 3.558 0.267 10 HB2 CYS 3 2HB CYS 3 1.902 6.135 0.177 11 HB3 CYS 3 1HB CYS 3 0.601 6.241 1.357 12 H SER 4 H SER 4 -1.795 4.255 -0.536 13 HA SER 4 HA SER 4 -2.730 3.394 2.113 14 HB2 SER 4 2HB SER 4 -3.400 5.740 1.503 15 HB3 SER 4 1HB SER 4 -4.313 5.075 0.150 16 HG SER 4 HG SER 4 -5.338 3.730 1.902 17 H ASP 5 H ASP 5 -2.179 2.273 -0.861 18 HA ASP 5 HA ASP 5 -4.660 0.884 -1.374 19 HB2 ASP 5 2HB ASP 5 -3.380 1.376 -3.314 20 HB3 ASP 5 1HB ASP 5 -1.894 0.783 -2.583 21 HA PRO 6 HA PRO 6 -4.146 -2.416 1.504 22 HB2 PRO 6 2HB PRO 6 -5.093 -4.508 -0.079 23 HB3 PRO 6 1HB PRO 6 -6.073 -3.451 0.939 24 HG2 PRO 6 2HG PRO 6 -5.537 -3.301 -1.993 25 HG3 PRO 6 1HG PRO 6 -7.031 -2.951 -1.103 26 HD2 PRO 6 2HD PRO 6 -5.478 -0.981 -2.029 27 HD3 PRO 6 1HD PRO 6 -6.296 -0.841 -0.458 28 H ARG 7 H ARG 7 -2.632 -2.597 -1.596 29 HA ARG 7 HA ARG 7 -0.846 -4.708 -0.584 30 HB2 ARG 7 2HB ARG 7 -1.681 -5.669 -2.474 31 HB3 ARG 7 1HB ARG 7 -2.038 -4.134 -3.233 32 HG2 ARG 7 2HG ARG 7 0.814 -4.608 -3.005 33 HG3 ARG 7 1HG ARG 7 -0.016 -5.873 -3.915 34 HD2 ARG 7 2HD ARG 7 -0.522 -2.964 -4.460 35 HD3 ARG 7 1HD ARG 7 0.841 -3.808 -5.195 36 HE ARG 7 HE ARG 7 -0.705 -5.209 -6.352 37 HH11 ARG 7 1HH1 ARG 7 -2.224 -2.566 -4.614 38 HH12 ARG 7 2HH1 ARG 7 -3.655 -2.581 -5.594 39 HH21 ARG 7 1HH2 ARG 7 -2.605 -5.228 -7.641 40 HH22 ARG 7 2HH2 ARG 7 -3.873 -4.095 -7.311 41 H CYS 8 H CYS 8 -1.111 -1.489 -1.299 42 HA CYS 8 HA CYS 8 1.802 -1.186 -1.637 43 HB2 CYS 8 2HB CYS 8 0.351 -0.473 -3.569 44 HB3 CYS 8 1HB CYS 8 -0.330 0.762 -2.523 45 H LEU 9 H LEU 9 -0.264 -1.175 0.682 46 HA LEU 9 HA LEU 9 0.065 1.373 1.948 47 HB2 LEU 9 2HB LEU 9 -1.484 -0.942 2.267 48 HB3 LEU 9 1HB LEU 9 -0.545 -0.805 3.741 49 HG LEU 9 HG LEU 9 -2.164 1.495 2.665 50 HD11 LEU 9 1HD1 LEU 9 -3.674 -0.387 2.995 51 HD12 LEU 9 2HD1 LEU 9 -3.929 0.848 4.226 52 HD13 LEU 9 3HD1 LEU 9 -3.041 -0.623 4.624 53 HD21 LEU 9 3HD2 LEU 9 -1.105 0.838 5.414 54 HD22 LEU 9 1HD2 LEU 9 -2.054 2.261 4.984 55 HD23 LEU 9 2HD2 LEU 9 -0.442 2.040 4.306 56 H TYR 10 H TYR 10 1.487 -1.842 2.295 57 HA TYR 10 HA TYR 10 3.360 -0.916 4.313 58 HB2 TYR 10 2HB TYR 10 4.113 -3.336 4.264 59 HB3 TYR 10 1HB TYR 10 2.451 -3.061 4.760 60 HD1 TYR 10 1HD TYR 10 0.586 -3.610 3.210 61 HD2 TYR 10 2HD TYR 10 4.622 -4.602 2.301 62 HE1 TYR 10 1HE TYR 10 -0.195 -5.200 1.506 63 HE2 TYR 10 2HE TYR 10 3.852 -6.192 0.591 64 HH TYR 10 HH TYR 10 1.761 -7.535 0.134 65 H ABA 11 H ABA 11 3.172 -1.109 0.999 66 HA ABA 11 HA ABA 11 6.058 -0.689 0.738 67 HB3 ABA 11 1HB ABA 11 5.943 -1.969 -1.466 68 HB2 ABA 11 2HB ABA 11 4.394 -2.595 -0.915 69 HG1 ABA 11 3HG1 ABA 11 6.804 -2.896 0.810 70 HG3 ABA 11 1HG1 ABA 11 6.551 -3.979 -0.558 71 HG2 ABA 11 2HG1 ABA 11 5.347 -3.886 0.727 72 H CYS 12 H CYS 12 4.948 1.494 0.838 73 HA CYS 12 HA CYS 12 3.398 2.418 -1.334 74 HB2 CYS 12 2HB CYS 12 5.177 4.152 0.371 75 HB3 CYS 12 1HB CYS 12 3.649 4.576 -0.393 76 HN1 NH2 13 HN1 NH2 13 4.292 1.989 -3.294 77 HN2 NH2 13 HN2 NH2 13 5.770 2.684 -3.859 Start of MODEL 9 1 H1 GLY 1 H GLY 1 -0.153 8.661 -4.159 2 HA2 GLY 1 2HA GLY 1 -1.688 7.724 -2.326 3 HA3 GLY 1 1HA GLY 1 -2.183 7.410 -3.983 4 H CYS 2 H CYS 2 0.402 5.676 -4.002 5 HA CYS 2 HA CYS 2 -0.876 3.181 -3.732 6 HB2 CYS 2 2HB CYS 2 1.357 3.967 -4.976 7 HB3 CYS 2 1HB CYS 2 2.095 3.356 -3.501 8 H CYS 3 H CYS 3 0.756 5.216 -1.526 9 HA CYS 3 HA CYS 3 1.620 3.467 0.459 10 HB2 CYS 3 2HB CYS 3 2.174 5.875 0.327 11 HB3 CYS 3 1HB CYS 3 0.527 6.266 0.809 12 H SER 4 H SER 4 -1.644 4.527 -0.288 13 HA SER 4 HA SER 4 -2.545 3.312 2.232 14 HB2 SER 4 2HB SER 4 -3.145 5.712 1.876 15 HB3 SER 4 1HB SER 4 -4.081 5.233 0.461 16 HG SER 4 HG SER 4 -5.178 3.762 2.048 17 H ASP 5 H ASP 5 -2.003 2.223 -0.651 18 HA ASP 5 HA ASP 5 -4.566 1.110 -1.384 19 HB2 ASP 5 2HB ASP 5 -2.866 1.594 -3.098 20 HB3 ASP 5 1HB ASP 5 -1.746 0.484 -2.322 21 HA PRO 6 HA PRO 6 -4.529 -2.155 1.650 22 HB2 PRO 6 2HB PRO 6 -5.961 -3.677 -0.467 23 HB3 PRO 6 1HB PRO 6 -6.417 -3.387 1.216 24 HG2 PRO 6 2HG PRO 6 -7.622 -2.068 -0.751 25 HG3 PRO 6 1HG PRO 6 -7.213 -1.252 0.770 26 HD2 PRO 6 2HD PRO 6 -5.857 -1.099 -1.890 27 HD3 PRO 6 1HD PRO 6 -6.139 0.181 -0.692 28 H ARG 7 H ARG 7 -3.242 -2.508 -1.517 29 HA ARG 7 HA ARG 7 -1.834 -4.978 -0.720 30 HB2 ARG 7 2HB ARG 7 -3.258 -5.422 -2.581 31 HB3 ARG 7 1HB ARG 7 -2.761 -3.956 -3.402 32 HG2 ARG 7 2HG ARG 7 -0.400 -5.326 -3.160 33 HG3 ARG 7 1HG ARG 7 -1.576 -6.615 -3.432 34 HD2 ARG 7 2HD ARG 7 -0.807 -5.925 -5.573 35 HD3 ARG 7 1HD ARG 7 -2.435 -5.277 -5.383 36 HE ARG 7 HE ARG 7 0.066 -3.756 -5.381 37 HH11 ARG 7 1HH1 ARG 7 -3.432 -3.774 -5.231 38 HH12 ARG 7 2HH1 ARG 7 -3.576 -2.051 -5.394 39 HH21 ARG 7 1HH2 ARG 7 -0.148 -1.475 -5.684 40 HH22 ARG 7 2HH2 ARG 7 -1.735 -0.766 -5.681 41 H CYS 8 H CYS 8 -1.478 -1.741 -1.097 42 HA CYS 8 HA CYS 8 1.399 -1.995 -1.690 43 HB2 CYS 8 2HB CYS 8 0.024 -1.042 -3.575 44 HB3 CYS 8 1HB CYS 8 -0.351 0.316 -2.527 45 H LEU 9 H LEU 9 -0.579 -1.496 0.693 46 HA LEU 9 HA LEU 9 -0.079 0.939 1.910 47 HB2 LEU 9 2HB LEU 9 -1.060 -1.687 2.623 48 HB3 LEU 9 1HB LEU 9 -0.179 -0.961 3.956 49 HG LEU 9 HG LEU 9 -2.365 0.532 2.527 50 HD11 LEU 9 1HD1 LEU 9 -2.663 -1.310 4.895 51 HD12 LEU 9 2HD1 LEU 9 -3.329 -1.569 3.283 52 HD13 LEU 9 3HD1 LEU 9 -3.906 -0.227 4.270 53 HD21 LEU 9 3HD2 LEU 9 -2.486 1.746 4.647 54 HD22 LEU 9 1HD2 LEU 9 -0.869 1.831 3.948 55 HD23 LEU 9 2HD2 LEU 9 -1.190 0.742 5.297 56 H TYR 10 H TYR 10 1.873 -1.977 1.853 57 HA TYR 10 HA TYR 10 3.826 -0.875 3.701 58 HB2 TYR 10 2HB TYR 10 4.968 -3.102 3.298 59 HB3 TYR 10 1HB TYR 10 3.373 -3.166 4.027 60 HD1 TYR 10 1HD TYR 10 1.418 -3.901 2.692 61 HD2 TYR 10 2HD TYR 10 5.382 -4.095 1.157 62 HE1 TYR 10 1HE TYR 10 0.655 -5.441 0.939 63 HE2 TYR 10 2HE TYR 10 4.628 -5.637 -0.604 64 HH TYR 10 HH TYR 10 1.402 -6.116 -1.365 65 H ABA 11 H ABA 11 3.192 -0.386 0.603 66 HA ABA 11 HA ABA 11 6.031 -0.131 -0.154 67 HB3 ABA 11 1HB ABA 11 5.271 -0.302 -2.526 68 HB2 ABA 11 2HB ABA 11 3.649 -0.656 -1.943 69 HG1 ABA 11 3HG1 ABA 11 5.215 -2.492 -0.621 70 HG3 ABA 11 1HG1 ABA 11 5.939 -2.399 -2.226 71 HG2 ABA 11 2HG1 ABA 11 4.228 -2.790 -2.052 72 H CYS 12 H CYS 12 4.806 1.848 1.321 73 HA CYS 12 HA CYS 12 3.582 3.902 -0.117 74 HB2 CYS 12 2HB CYS 12 5.351 3.996 2.324 75 HB3 CYS 12 1HB CYS 12 4.489 5.397 1.703 76 HN1 NH2 13 HN1 NH2 13 7.002 3.245 0.438 77 HN2 NH2 13 HN2 NH2 13 7.602 4.380 -0.716 Start of MODEL 10 1 H1 GLY 1 H GLY 1 -0.041 8.702 -4.098 2 HA2 GLY 1 2HA GLY 1 -1.565 7.779 -2.238 3 HA3 GLY 1 1HA GLY 1 -2.089 7.494 -3.892 4 H CYS 2 H CYS 2 0.485 5.719 -3.932 5 HA CYS 2 HA CYS 2 -0.823 3.241 -3.726 6 HB2 CYS 2 2HB CYS 2 1.449 4.010 -4.896 7 HB3 CYS 2 1HB CYS 2 2.143 3.378 -3.410 8 H CYS 3 H CYS 3 0.825 5.193 -1.452 9 HA CYS 3 HA CYS 3 1.594 3.401 0.527 10 HB2 CYS 3 2HB CYS 3 2.180 5.820 0.405 11 HB3 CYS 3 1HB CYS 3 0.547 6.209 0.928 12 H SER 4 H SER 4 -1.628 4.459 -0.318 13 HA SER 4 HA SER 4 -2.607 3.322 2.208 14 HB2 SER 4 2HB SER 4 -3.179 5.718 1.751 15 HB3 SER 4 1HB SER 4 -4.103 5.185 0.347 16 HG SER 4 HG SER 4 -5.219 3.780 1.977 17 H ASP 5 H ASP 5 -2.030 2.186 -0.692 18 HA ASP 5 HA ASP 5 -4.597 1.061 -1.385 19 HB2 ASP 5 2HB ASP 5 -2.969 1.474 -3.153 20 HB3 ASP 5 1HB ASP 5 -1.792 0.439 -2.352 21 HA PRO 6 HA PRO 6 -4.522 -2.196 1.623 22 HB2 PRO 6 2HB PRO 6 -5.983 -4.074 0.218 23 HB3 PRO 6 1HB PRO 6 -6.676 -2.750 1.160 24 HG2 PRO 6 2HG PRO 6 -6.183 -2.927 -1.784 25 HG3 PRO 6 1HG PRO 6 -7.575 -2.248 -0.918 26 HD2 PRO 6 2HD PRO 6 -5.684 -0.668 -1.969 27 HD3 PRO 6 1HD PRO 6 -6.460 -0.274 -0.420 28 H ARG 7 H ARG 7 -3.171 -2.514 -1.484 29 HA ARG 7 HA ARG 7 -1.815 -5.006 -0.704 30 HB2 ARG 7 2HB ARG 7 -2.917 -5.667 -2.581 31 HB3 ARG 7 1HB ARG 7 -3.034 -4.041 -3.218 32 HG2 ARG 7 2HG ARG 7 -0.381 -4.508 -3.491 33 HG3 ARG 7 1HG ARG 7 -1.042 -6.130 -3.716 34 HD2 ARG 7 2HD ARG 7 -0.794 -4.570 -5.772 35 HD3 ARG 7 1HD ARG 7 -2.271 -5.513 -5.579 36 HE ARG 7 HE ARG 7 -2.554 -2.948 -4.368 37 HH11 ARG 7 1HH1 ARG 7 -2.457 -4.509 -7.507 38 HH12 ARG 7 2HH1 ARG 7 -3.474 -3.333 -8.266 39 HH21 ARG 7 1HH2 ARG 7 -3.910 -1.399 -5.350 40 HH22 ARG 7 2HH2 ARG 7 -4.298 -1.558 -7.040 41 H CYS 8 H CYS 8 -1.473 -1.755 -1.200 42 HA CYS 8 HA CYS 8 1.433 -2.003 -1.646 43 HB2 CYS 8 2HB CYS 8 0.175 -1.123 -3.617 44 HB3 CYS 8 1HB CYS 8 -0.351 0.231 -2.629 45 H LEU 9 H LEU 9 -0.521 -1.526 0.732 46 HA LEU 9 HA LEU 9 -0.112 0.986 1.841 47 HB2 LEU 9 2HB LEU 9 -1.740 -0.224 2.891 48 HB3 LEU 9 1HB LEU 9 -0.844 -1.728 2.788 49 HG LEU 9 HG LEU 9 0.683 -0.713 4.573 50 HD11 LEU 9 1HD1 LEU 9 -0.405 0.919 6.053 51 HD12 LEU 9 2HD1 LEU 9 -1.736 1.058 4.905 52 HD13 LEU 9 3HD1 LEU 9 -0.115 1.579 4.443 53 HD21 LEU 9 3HD2 LEU 9 -0.813 -2.580 4.983 54 HD22 LEU 9 1HD2 LEU 9 -2.158 -1.468 5.235 55 HD23 LEU 9 2HD2 LEU 9 -0.804 -1.484 6.365 56 H TYR 10 H TYR 10 1.859 -1.929 1.952 57 HA TYR 10 HA TYR 10 3.799 -0.700 3.734 58 HB2 TYR 10 2HB TYR 10 4.950 -2.933 3.512 59 HB3 TYR 10 1HB TYR 10 3.330 -2.977 4.184 60 HD1 TYR 10 2HD TYR 10 1.425 -3.771 2.782 61 HD2 TYR 10 1HD TYR 10 5.467 -4.093 1.493 62 HE1 TYR 10 2HE TYR 10 0.748 -5.426 1.099 63 HE2 TYR 10 1HE TYR 10 4.801 -5.754 -0.194 64 HH TYR 10 HH TYR 10 1.608 -6.273 -1.093 65 H ABA 11 H ABA 11 3.169 -0.354 0.638 66 HA ABA 11 HA ABA 11 6.005 -0.159 -0.149 67 HB3 ABA 11 1HB ABA 11 5.241 -0.448 -2.504 68 HB2 ABA 11 2HB ABA 11 3.613 -0.747 -1.907 69 HG1 ABA 11 3HG1 ABA 11 4.565 -2.676 -0.608 70 HG3 ABA 11 1HG1 ABA 11 6.054 -2.442 -1.523 71 HG2 ABA 11 2HG1 ABA 11 4.557 -2.850 -2.363 72 H CYS 12 H CYS 12 4.754 1.880 1.244 73 HA CYS 12 HA CYS 12 3.512 3.875 -0.226 74 HB2 CYS 12 2HB CYS 12 5.446 4.161 2.073 75 HB3 CYS 12 1HB CYS 12 4.404 5.446 1.478 76 HN1 NH2 13 HN1 NH2 13 6.962 3.268 0.204 77 HN2 NH2 13 HN2 NH2 13 7.497 4.346 -1.035 Start of MODEL 11 1 H1 GLY 1 H GLY 1 -0.814 9.158 -3.877 2 HA2 GLY 1 2HA GLY 1 -2.122 8.012 -1.970 3 HA3 GLY 1 1HA GLY 1 -2.732 7.771 -3.602 4 H CYS 2 H CYS 2 -0.006 6.244 -3.876 5 HA CYS 2 HA CYS 2 -1.064 3.653 -3.782 6 HB2 CYS 2 2HB CYS 2 1.026 4.601 -5.032 7 HB3 CYS 2 1HB CYS 2 1.885 4.172 -3.558 8 H CYS 3 H CYS 3 0.549 5.565 -1.418 9 HA CYS 3 HA CYS 3 1.389 3.542 0.351 10 HB2 CYS 3 2HB CYS 3 1.916 6.129 0.208 11 HB3 CYS 3 1HB CYS 3 0.607 6.232 1.378 12 H SER 4 H SER 4 -1.753 4.332 -0.461 13 HA SER 4 HA SER 4 -2.695 3.397 2.162 14 HB2 SER 4 2HB SER 4 -3.329 5.769 1.604 15 HB3 SER 4 1HB SER 4 -4.259 5.144 0.243 16 HG SER 4 HG SER 4 -5.311 3.789 1.955 17 H ASP 5 H ASP 5 -2.117 2.291 -0.778 18 HA ASP 5 HA ASP 5 -4.629 0.986 -1.372 19 HB2 ASP 5 2HB ASP 5 -3.277 1.502 -3.269 20 HB3 ASP 5 1HB ASP 5 -1.841 0.803 -2.530 21 HA PRO 6 HA PRO 6 -4.222 -2.374 1.466 22 HB2 PRO 6 2HB PRO 6 -5.334 -4.054 -0.717 23 HB3 PRO 6 1HB PRO 6 -5.896 -3.850 0.946 24 HG2 PRO 6 2HG PRO 6 -7.185 -2.695 -1.076 25 HG3 PRO 6 1HG PRO 6 -6.984 -1.857 0.474 26 HD2 PRO 6 2HD PRO 6 -5.541 -1.444 -2.108 27 HD3 PRO 6 1HD PRO 6 -6.061 -0.250 -0.901 28 H ARG 7 H ARG 7 -2.731 -2.486 -1.628 29 HA ARG 7 HA ARG 7 -1.057 -4.739 -0.738 30 HB2 ARG 7 2HB ARG 7 -1.988 -5.588 -2.635 31 HB3 ARG 7 1HB ARG 7 -2.269 -4.013 -3.341 32 HG2 ARG 7 2HG ARG 7 0.553 -4.656 -3.193 33 HG3 ARG 7 1HG ARG 7 -0.367 -5.848 -4.116 34 HD2 ARG 7 2HD ARG 7 -0.733 -2.906 -4.578 35 HD3 ARG 7 1HD ARG 7 0.583 -3.788 -5.350 36 HE ARG 7 HE ARG 7 -1.039 -5.095 -6.519 37 HH11 ARG 7 1HH1 ARG 7 -2.401 -2.409 -4.720 38 HH12 ARG 7 2HH1 ARG 7 -3.839 -2.330 -5.686 39 HH21 ARG 7 1HH2 ARG 7 -2.949 -4.992 -7.791 40 HH22 ARG 7 2HH2 ARG 7 -4.150 -3.800 -7.429 41 H CYS 8 H CYS 8 -1.143 -1.486 -1.267 42 HA CYS 8 HA CYS 8 1.778 -1.345 -1.643 43 HB2 CYS 8 2HB CYS 8 0.441 -0.568 -3.603 44 HB3 CYS 8 1HB CYS 8 -0.263 0.675 -2.582 45 H LEU 9 H LEU 9 -0.346 -1.143 0.656 46 HA LEU 9 HA LEU 9 0.080 1.387 1.878 47 HB2 LEU 9 2HB LEU 9 -1.559 -0.799 2.231 48 HB3 LEU 9 1HB LEU 9 -0.538 -0.844 3.654 49 HG LEU 9 HG LEU 9 -1.982 1.669 2.852 50 HD11 LEU 9 1HD1 LEU 9 -3.772 1.034 4.397 51 HD12 LEU 9 2HD1 LEU 9 -3.028 -0.552 4.602 52 HD13 LEU 9 3HD1 LEU 9 -3.667 -0.074 3.029 53 HD21 LEU 9 3HD2 LEU 9 -0.945 0.637 5.490 54 HD22 LEU 9 1HD2 LEU 9 -1.763 2.178 5.234 55 HD23 LEU 9 2HD2 LEU 9 -0.190 1.881 4.494 56 H TYR 10 H TYR 10 1.530 -1.809 2.257 57 HA TYR 10 HA TYR 10 3.366 -0.866 4.305 58 HB2 TYR 10 2HB TYR 10 4.154 -3.408 3.834 59 HB3 TYR 10 1HB TYR 10 2.856 -2.969 4.929 60 HD1 TYR 10 2HD TYR 10 3.593 -4.227 1.536 61 HD2 TYR 10 1HD TYR 10 0.605 -3.587 4.497 62 HE1 TYR 10 2HE TYR 10 2.018 -5.601 0.239 63 HE2 TYR 10 1HE TYR 10 -0.975 -4.959 3.208 64 HH TYR 10 HH TYR 10 -1.335 -5.714 0.949 65 H ABA 11 H ABA 11 3.252 -0.940 1.021 66 HA ABA 11 HA ABA 11 6.134 -0.534 0.831 67 HB3 ABA 11 1HB ABA 11 6.005 -2.815 0.171 68 HB2 ABA 11 2HB ABA 11 6.164 -1.886 -1.315 69 HG1 ABA 11 3HG1 ABA 11 4.456 -3.832 -1.169 70 HG3 ABA 11 1HG1 ABA 11 4.020 -2.334 -1.990 71 HG2 ABA 11 2HG1 ABA 11 3.450 -2.638 -0.349 72 H CYS 12 H CYS 12 4.895 1.604 0.884 73 HA CYS 12 HA CYS 12 3.445 2.516 -1.339 74 HB2 CYS 12 2HB CYS 12 5.180 4.316 0.330 75 HB3 CYS 12 1HB CYS 12 3.598 4.645 -0.373 76 HN1 NH2 13 HN1 NH2 13 4.377 2.098 -3.284 77 HN2 NH2 13 HN2 NH2 13 5.861 2.802 -3.820 Start of MODEL 12 1 H1 GLY 1 H GLY 1 -0.139 8.787 -4.037 2 HA2 GLY 1 2HA GLY 1 -1.680 7.819 -2.233 3 HA3 GLY 1 1HA GLY 1 -2.177 7.538 -3.896 4 H CYS 2 H CYS 2 0.410 5.796 -3.931 5 HA CYS 2 HA CYS 2 -0.873 3.300 -3.728 6 HB2 CYS 2 2HB CYS 2 1.371 4.095 -4.928 7 HB3 CYS 2 1HB CYS 2 2.095 3.478 -3.449 8 H CYS 3 H CYS 3 0.775 5.266 -1.466 9 HA CYS 3 HA CYS 3 1.575 3.458 0.493 10 HB2 CYS 3 2HB CYS 3 2.145 5.897 0.344 11 HB3 CYS 3 1HB CYS 3 0.537 6.256 0.962 12 H SER 4 H SER 4 -1.649 4.436 -0.360 13 HA SER 4 HA SER 4 -2.610 3.337 2.193 14 HB2 SER 4 2HB SER 4 -3.181 5.739 1.708 15 HB3 SER 4 1HB SER 4 -4.141 5.177 0.342 16 HG SER 4 HG SER 4 -5.209 3.800 2.023 17 H ASP 5 H ASP 5 -2.065 2.209 -0.734 18 HA ASP 5 HA ASP 5 -4.643 1.071 -1.370 19 HB2 ASP 5 2HB ASP 5 -3.163 1.460 -3.222 20 HB3 ASP 5 1HB ASP 5 -1.853 0.585 -2.438 21 HA PRO 6 HA PRO 6 -4.538 -2.220 1.573 22 HB2 PRO 6 2HB PRO 6 -5.895 -4.133 0.098 23 HB3 PRO 6 1HB PRO 6 -6.650 -2.864 1.066 24 HG2 PRO 6 2HG PRO 6 -6.114 -2.941 -1.874 25 HG3 PRO 6 1HG PRO 6 -7.535 -2.327 -1.007 26 HD2 PRO 6 2HD PRO 6 -5.690 -0.661 -1.993 27 HD3 PRO 6 1HD PRO 6 -6.479 -0.337 -0.435 28 H ARG 7 H ARG 7 -3.061 -2.525 -1.493 29 HA ARG 7 HA ARG 7 -1.662 -4.951 -0.581 30 HB2 ARG 7 2HB ARG 7 -2.714 -5.751 -2.441 31 HB3 ARG 7 1HB ARG 7 -2.832 -4.176 -3.192 32 HG2 ARG 7 2HG ARG 7 -0.097 -5.159 -3.043 33 HG3 ARG 7 1HG ARG 7 -1.172 -6.215 -3.963 34 HD2 ARG 7 2HD ARG 7 -1.182 -3.257 -4.428 35 HD3 ARG 7 1HD ARG 7 0.052 -4.269 -5.173 36 HE ARG 7 HE ARG 7 -1.667 -5.398 -6.384 37 HH11 ARG 7 1HH1 ARG 7 -2.794 -2.598 -4.596 38 HH12 ARG 7 2HH1 ARG 7 -4.198 -2.373 -5.591 39 HH21 ARG 7 1HH2 ARG 7 -3.530 -5.102 -7.693 40 HH22 ARG 7 2HH2 ARG 7 -4.617 -3.799 -7.349 41 H CYS 8 H CYS 8 -1.439 -1.729 -1.234 42 HA CYS 8 HA CYS 8 1.473 -1.881 -1.678 43 HB2 CYS 8 2HB CYS 8 0.079 -0.953 -3.571 44 HB3 CYS 8 1HB CYS 8 -0.339 0.386 -2.512 45 H LEU 9 H LEU 9 -0.561 -1.480 0.676 46 HA LEU 9 HA LEU 9 -0.172 0.938 1.947 47 HB2 LEU 9 2HB LEU 9 -0.914 -1.797 2.673 48 HB3 LEU 9 1HB LEU 9 -0.206 -0.892 4.000 49 HG LEU 9 HG LEU 9 -2.513 0.174 2.382 50 HD11 LEU 9 1HD1 LEU 9 -3.987 -0.620 4.165 51 HD12 LEU 9 2HD1 LEU 9 -2.624 -1.446 4.922 52 HD13 LEU 9 3HD1 LEU 9 -3.195 -1.959 3.334 53 HD21 LEU 9 3HD2 LEU 9 -2.867 1.563 4.364 54 HD22 LEU 9 1HD2 LEU 9 -1.258 1.808 3.684 55 HD23 LEU 9 2HD2 LEU 9 -1.462 0.824 5.133 56 H TYR 10 H TYR 10 1.841 -1.970 2.056 57 HA TYR 10 HA TYR 10 3.800 -0.658 3.759 58 HB2 TYR 10 2HB TYR 10 4.928 -2.879 3.721 59 HB3 TYR 10 1HB TYR 10 3.270 -2.929 4.296 60 HD1 TYR 10 2HD TYR 10 1.463 -3.779 2.766 61 HD2 TYR 10 1HD TYR 10 5.599 -4.169 1.849 62 HE1 TYR 10 2HE TYR 10 0.927 -5.534 1.134 63 HE2 TYR 10 1HE TYR 10 5.075 -5.930 0.214 64 HH TYR 10 HH TYR 10 3.246 -7.578 -0.196 65 H ABA 11 H ABA 11 3.146 -0.394 0.689 66 HA ABA 11 HA ABA 11 5.969 -0.333 -0.167 67 HB3 ABA 11 1HB ABA 11 5.149 -0.662 -2.489 68 HB2 ABA 11 2HB ABA 11 3.515 -0.843 -1.862 69 HG1 ABA 11 3HG1 ABA 11 3.896 -3.012 -1.715 70 HG3 ABA 11 1HG1 ABA 11 5.051 -2.670 -0.428 71 HG2 ABA 11 2HG1 ABA 11 5.603 -2.791 -2.098 72 H CYS 12 H CYS 12 4.722 1.785 1.204 73 HA CYS 12 HA CYS 12 3.589 3.783 -0.349 74 HB2 CYS 12 2HB CYS 12 5.461 4.080 2.001 75 HB3 CYS 12 1HB CYS 12 4.449 5.363 1.354 76 HN1 NH2 13 HN1 NH2 13 7.006 3.096 0.219 77 HN2 NH2 13 HN2 NH2 13 7.613 4.128 -1.025 Start of MODEL 13 1 H1 GLY 1 H GLY 1 -0.809 9.266 -3.884 2 HA2 GLY 1 2HA GLY 1 -2.088 8.124 -1.946 3 HA3 GLY 1 1HA GLY 1 -2.745 7.923 -3.565 4 H CYS 2 H CYS 2 -0.032 6.348 -3.890 5 HA CYS 2 HA CYS 2 -1.147 3.776 -3.832 6 HB2 CYS 2 2HB CYS 2 0.927 4.659 -5.113 7 HB3 CYS 2 1HB CYS 2 1.814 4.276 -3.645 8 H CYS 3 H CYS 3 0.525 5.619 -1.454 9 HA CYS 3 HA CYS 3 1.359 3.569 0.277 10 HB2 CYS 3 2HB CYS 3 1.884 6.156 0.181 11 HB3 CYS 3 1HB CYS 3 0.578 6.238 1.356 12 H SER 4 H SER 4 -1.791 4.341 -0.503 13 HA SER 4 HA SER 4 -2.710 3.391 2.123 14 HB2 SER 4 2HB SER 4 -3.401 5.742 1.544 15 HB3 SER 4 1HB SER 4 -4.314 5.083 0.188 16 HG SER 4 HG SER 4 -5.322 3.710 1.925 17 H ASP 5 H ASP 5 -2.138 2.309 -0.848 18 HA ASP 5 HA ASP 5 -4.599 0.925 -1.432 19 HB2 ASP 5 2HB ASP 5 -3.180 1.460 -3.296 20 HB3 ASP 5 1HB ASP 5 -1.783 0.721 -2.524 21 HA PRO 6 HA PRO 6 -4.169 -2.361 1.496 22 HB2 PRO 6 2HB PRO 6 -5.194 -4.117 -0.673 23 HB3 PRO 6 1HB PRO 6 -5.786 -3.904 0.979 24 HG2 PRO 6 2HG PRO 6 -7.085 -2.818 -1.073 25 HG3 PRO 6 1HG PRO 6 -6.919 -1.944 0.461 26 HD2 PRO 6 2HD PRO 6 -5.458 -1.549 -2.116 27 HD3 PRO 6 1HD PRO 6 -6.023 -0.343 -0.941 28 H ARG 7 H ARG 7 -2.662 -2.533 -1.588 29 HA ARG 7 HA ARG 7 -0.911 -4.703 -0.645 30 HB2 ARG 7 2HB ARG 7 -1.768 -5.590 -2.556 31 HB3 ARG 7 1HB ARG 7 -2.132 -4.025 -3.251 32 HG2 ARG 7 2HG ARG 7 0.600 -4.063 -3.314 33 HG3 ARG 7 1HG ARG 7 0.184 -5.752 -3.620 34 HD2 ARG 7 2HD ARG 7 0.345 -4.048 -5.600 35 HD3 ARG 7 1HD ARG 7 -0.926 -5.268 -5.573 36 HE ARG 7 HE ARG 7 -1.788 -2.853 -4.311 37 HH11 ARG 7 1HH1 ARG 7 -1.194 -4.268 -7.460 38 HH12 ARG 7 2HH1 ARG 7 -2.383 -3.302 -8.264 39 HH21 ARG 7 1HH2 ARG 7 -3.377 -1.585 -5.349 40 HH22 ARG 7 2HH2 ARG 7 -3.624 -1.768 -7.062 41 H CYS 8 H CYS 8 -1.117 -1.456 -1.290 42 HA CYS 8 HA CYS 8 1.801 -1.211 -1.627 43 HB2 CYS 8 2HB CYS 8 0.402 -0.477 -3.576 44 HB3 CYS 8 1HB CYS 8 -0.299 0.758 -2.543 45 H LEU 9 H LEU 9 -0.264 -1.170 0.682 46 HA LEU 9 HA LEU 9 0.093 1.375 1.948 47 HB2 LEU 9 2HB LEU 9 -1.517 -0.882 2.246 48 HB3 LEU 9 1HB LEU 9 -0.561 -0.827 3.714 49 HG LEU 9 HG LEU 9 -2.094 1.570 2.731 50 HD11 LEU 9 1HD1 LEU 9 -3.886 0.936 4.261 51 HD12 LEU 9 2HD1 LEU 9 -3.058 -0.580 4.612 52 HD13 LEU 9 3HD1 LEU 9 -3.676 -0.268 2.990 53 HD21 LEU 9 3HD2 LEU 9 -1.060 0.763 5.448 54 HD22 LEU 9 1HD2 LEU 9 -1.953 2.238 5.079 55 HD23 LEU 9 2HD2 LEU 9 -0.351 1.981 4.389 56 H TYR 10 H TYR 10 1.499 -1.845 2.242 57 HA TYR 10 HA TYR 10 3.341 -0.986 4.318 58 HB2 TYR 10 2HB TYR 10 4.125 -3.424 4.101 59 HB3 TYR 10 1HB TYR 10 2.507 -3.140 4.725 60 HD1 TYR 10 2HD TYR 10 0.533 -3.697 3.385 61 HD2 TYR 10 1HD TYR 10 4.460 -4.495 1.956 62 HE1 TYR 10 2HE TYR 10 -0.401 -5.190 1.670 63 HE2 TYR 10 1HE TYR 10 3.536 -5.991 0.238 64 HH TYR 10 HH TYR 10 1.431 -7.365 -0.073 65 H ABA 11 H ABA 11 3.211 -1.153 0.974 66 HA ABA 11 HA ABA 11 6.093 -0.656 0.785 67 HB3 ABA 11 1HB ABA 11 6.079 -1.918 -1.417 68 HB2 ABA 11 2HB ABA 11 4.507 -2.558 -0.950 69 HG1 ABA 11 3HG1 ABA 11 6.002 -4.227 -0.355 70 HG3 ABA 11 1HG1 ABA 11 5.683 -3.388 1.162 71 HG2 ABA 11 2HG1 ABA 11 7.180 -3.079 0.281 72 H CYS 12 H CYS 12 4.956 1.508 0.877 73 HA CYS 12 HA CYS 12 3.414 2.437 -1.290 74 HB2 CYS 12 2HB CYS 12 5.203 4.156 0.425 75 HB3 CYS 12 1HB CYS 12 3.689 4.603 -0.356 76 HN1 NH2 13 HN1 NH2 13 4.283 2.036 -3.263 77 HN2 NH2 13 HN2 NH2 13 5.763 2.724 -3.832 Start of MODEL 14 1 H1 GLY 1 H GLY 1 -0.624 9.113 -3.967 2 HA2 GLY 1 2HA GLY 1 -2.009 8.049 -2.067 3 HA3 GLY 1 1HA GLY 1 -2.605 7.819 -3.705 4 H CYS 2 H CYS 2 0.071 6.172 -3.894 5 HA CYS 2 HA CYS 2 -1.125 3.631 -3.773 6 HB2 CYS 2 2HB CYS 2 1.023 4.485 -5.031 7 HB3 CYS 2 1HB CYS 2 1.846 3.961 -3.568 8 H CYS 3 H CYS 3 0.518 5.533 -1.435 9 HA CYS 3 HA CYS 3 1.349 3.548 0.370 10 HB2 CYS 3 2HB CYS 3 1.822 6.144 0.225 11 HB3 CYS 3 1HB CYS 3 0.487 6.224 1.368 12 H SER 4 H SER 4 -1.820 4.344 -0.463 13 HA SER 4 HA SER 4 -2.760 3.387 2.155 14 HB2 SER 4 2HB SER 4 -3.403 5.756 1.577 15 HB3 SER 4 1HB SER 4 -4.345 5.111 0.235 16 HG SER 4 HG SER 4 -5.384 3.777 1.955 17 H ASP 5 H ASP 5 -2.166 2.241 -0.758 18 HA ASP 5 HA ASP 5 -4.681 0.937 -1.352 19 HB2 ASP 5 2HB ASP 5 -3.309 1.443 -3.244 20 HB3 ASP 5 1HB ASP 5 -1.892 0.715 -2.499 21 HA PRO 6 HA PRO 6 -4.296 -2.402 1.524 22 HB2 PRO 6 2HB PRO 6 -5.390 -4.078 -0.676 23 HB3 PRO 6 1HB PRO 6 -5.954 -3.896 0.989 24 HG2 PRO 6 2HG PRO 6 -7.253 -2.724 -1.014 25 HG3 PRO 6 1HG PRO 6 -7.044 -1.898 0.541 26 HD2 PRO 6 2HD PRO 6 -5.620 -1.461 -2.047 27 HD3 PRO 6 1HD PRO 6 -6.127 -0.279 -0.824 28 H ARG 7 H ARG 7 -2.820 -2.560 -1.592 29 HA ARG 7 HA ARG 7 -1.111 -4.776 -0.666 30 HB2 ARG 7 2HB ARG 7 -2.235 -5.557 -2.561 31 HB3 ARG 7 1HB ARG 7 -2.164 -4.005 -3.368 32 HG2 ARG 7 2HG ARG 7 0.496 -4.882 -3.014 33 HG3 ARG 7 1HG ARG 7 -0.435 -6.244 -3.640 34 HD2 ARG 7 2HD ARG 7 0.636 -4.577 -5.309 35 HD3 ARG 7 1HD ARG 7 -1.018 -5.120 -5.582 36 HE ARG 7 HE ARG 7 -1.615 -2.938 -4.347 37 HH11 ARG 7 1HH1 ARG 7 1.184 -3.320 -6.429 38 HH12 ARG 7 2HH1 ARG 7 1.208 -1.657 -6.908 39 HH21 ARG 7 1HH2 ARG 7 -1.600 -0.780 -4.973 40 HH22 ARG 7 2HH2 ARG 7 -0.384 -0.194 -6.069 41 H CYS 8 H CYS 8 -1.219 -1.533 -1.162 42 HA CYS 8 HA CYS 8 1.681 -1.373 -1.653 43 HB2 CYS 8 2HB CYS 8 0.109 -0.564 -3.497 44 HB3 CYS 8 1HB CYS 8 -0.312 0.753 -2.414 45 H LEU 9 H LEU 9 -0.466 -1.122 0.674 46 HA LEU 9 HA LEU 9 -0.016 1.341 1.954 47 HB2 LEU 9 2HB LEU 9 -1.284 -1.190 2.467 48 HB3 LEU 9 1HB LEU 9 -0.449 -0.637 3.907 49 HG LEU 9 HG LEU 9 -2.303 1.213 2.444 50 HD11 LEU 9 1HD1 LEU 9 -3.583 -0.826 2.801 51 HD12 LEU 9 2HD1 LEU 9 -4.131 0.454 3.883 52 HD13 LEU 9 3HD1 LEU 9 -3.107 -0.842 4.499 53 HD21 LEU 9 3HD2 LEU 9 -0.878 2.144 4.186 54 HD22 LEU 9 1HD2 LEU 9 -1.476 0.944 5.332 55 HD23 LEU 9 2HD2 LEU 9 -2.570 2.167 4.684 56 H TYR 10 H TYR 10 1.568 -1.796 2.208 57 HA TYR 10 HA TYR 10 3.500 -0.808 4.140 58 HB2 TYR 10 2HB TYR 10 4.317 -3.335 3.570 59 HB3 TYR 10 1HB TYR 10 3.119 -2.932 4.788 60 HD1 TYR 10 1HD TYR 10 3.572 -4.163 1.340 61 HD2 TYR 10 2HD TYR 10 0.834 -3.566 4.540 62 HE1 TYR 10 1HE TYR 10 1.912 -5.551 0.173 63 HE2 TYR 10 2HE TYR 10 -0.832 -4.952 3.382 64 HH TYR 10 HH TYR 10 -1.359 -5.677 1.106 65 H ABA 11 H ABA 11 3.174 -1.067 0.822 66 HA ABA 11 HA ABA 11 6.083 -0.823 0.436 67 HB3 ABA 11 1HB ABA 11 5.744 -1.788 -1.836 68 HB2 ABA 11 2HB ABA 11 4.055 -2.073 -1.431 69 HG1 ABA 11 3HG1 ABA 11 4.785 -4.106 -0.871 70 HG3 ABA 11 1HG1 ABA 11 5.280 -3.319 0.627 71 HG2 ABA 11 2HG1 ABA 11 6.452 -3.567 -0.667 72 H CYS 12 H CYS 12 5.136 1.487 0.970 73 HA CYS 12 HA CYS 12 3.853 2.862 -1.177 74 HB2 CYS 12 2HB CYS 12 5.435 4.070 1.095 75 HB3 CYS 12 1HB CYS 12 4.205 4.863 0.121 76 HN1 NH2 13 HN1 NH2 13 5.202 2.312 -2.958 77 HN2 NH2 13 HN2 NH2 13 6.694 3.142 -3.232 Start of MODEL 15 1 H1 GLY 1 H GLY 1 -0.227 8.723 -4.149 2 HA2 GLY 1 2HA GLY 1 -1.702 7.774 -2.265 3 HA3 GLY 1 1HA GLY 1 -2.241 7.464 -3.911 4 H CYS 2 H CYS 2 0.371 5.754 -3.982 5 HA CYS 2 HA CYS 2 -0.865 3.245 -3.738 6 HB2 CYS 2 2HB CYS 2 1.364 4.064 -4.950 7 HB3 CYS 2 1HB CYS 2 2.100 3.467 -3.469 8 H CYS 3 H CYS 3 0.782 5.247 -1.503 9 HA CYS 3 HA CYS 3 1.609 3.472 0.470 10 HB2 CYS 3 2HB CYS 3 2.163 5.900 0.323 11 HB3 CYS 3 1HB CYS 3 0.537 6.268 0.884 12 H SER 4 H SER 4 -1.639 4.473 -0.335 13 HA SER 4 HA SER 4 -2.563 3.322 2.208 14 HB2 SER 4 2HB SER 4 -3.157 5.723 1.770 15 HB3 SER 4 1HB SER 4 -4.117 5.183 0.395 16 HG SER 4 HG SER 4 -5.167 3.765 2.060 17 H ASP 5 H ASP 5 -2.038 2.227 -0.725 18 HA ASP 5 HA ASP 5 -4.604 1.093 -1.389 19 HB2 ASP 5 2HB ASP 5 -3.009 1.504 -3.178 20 HB3 ASP 5 1HB ASP 5 -1.804 0.498 -2.385 21 HA PRO 6 HA PRO 6 -4.510 -2.168 1.612 22 HB2 PRO 6 2HB PRO 6 -5.977 -4.046 0.213 23 HB3 PRO 6 1HB PRO 6 -6.663 -2.727 1.167 24 HG2 PRO 6 2HG PRO 6 -6.197 -2.894 -1.782 25 HG3 PRO 6 1HG PRO 6 -7.580 -2.217 -0.902 26 HD2 PRO 6 2HD PRO 6 -5.696 -0.638 -1.969 27 HD3 PRO 6 1HD PRO 6 -6.458 -0.244 -0.412 28 H ARG 7 H ARG 7 -3.106 -2.458 -1.453 29 HA ARG 7 HA ARG 7 -1.768 -4.960 -0.672 30 HB2 ARG 7 2HB ARG 7 -2.866 -5.645 -2.546 31 HB3 ARG 7 1HB ARG 7 -2.985 -4.027 -3.202 32 HG2 ARG 7 2HG ARG 7 -0.327 -4.490 -3.449 33 HG3 ARG 7 1HG ARG 7 -0.986 -6.113 -3.671 34 HD2 ARG 7 2HD ARG 7 -0.724 -4.561 -5.732 35 HD3 ARG 7 1HD ARG 7 -2.198 -5.510 -5.547 36 HE ARG 7 HE ARG 7 -2.510 -2.946 -4.347 37 HH11 ARG 7 1HH1 ARG 7 -2.344 -4.498 -7.485 38 HH12 ARG 7 2HH1 ARG 7 -3.357 -3.329 -8.261 39 HH21 ARG 7 1HH2 ARG 7 -3.863 -1.407 -5.349 40 HH22 ARG 7 2HH2 ARG 7 -4.220 -1.565 -7.046 41 H CYS 8 H CYS 8 -1.465 -1.714 -1.234 42 HA CYS 8 HA CYS 8 1.440 -1.933 -1.693 43 HB2 CYS 8 2HB CYS 8 0.099 -0.981 -3.597 44 HB3 CYS 8 1HB CYS 8 -0.346 0.352 -2.543 45 H LEU 9 H LEU 9 -0.551 -1.534 0.671 46 HA LEU 9 HA LEU 9 -0.166 0.880 1.954 47 HB2 LEU 9 2HB LEU 9 -0.853 -1.876 2.690 48 HB3 LEU 9 1HB LEU 9 -0.184 -0.929 4.009 49 HG LEU 9 HG LEU 9 -2.529 -0.004 2.351 50 HD11 LEU 9 1HD1 LEU 9 -2.550 -1.473 4.983 51 HD12 LEU 9 2HD1 LEU 9 -3.115 -2.102 3.436 52 HD13 LEU 9 3HD1 LEU 9 -3.952 -0.747 4.195 53 HD21 LEU 9 3HD2 LEU 9 -1.326 1.751 3.540 54 HD22 LEU 9 1HD2 LEU 9 -1.476 0.847 5.046 55 HD23 LEU 9 2HD2 LEU 9 -2.916 1.484 4.253 56 H TYR 10 H TYR 10 1.885 -2.002 2.003 57 HA TYR 10 HA TYR 10 3.827 -0.700 3.732 58 HB2 TYR 10 2HB TYR 10 4.997 -2.901 3.621 59 HB3 TYR 10 1HB TYR 10 3.348 -2.988 4.218 60 HD1 TYR 10 1HD TYR 10 1.533 -3.831 2.696 61 HD2 TYR 10 2HD TYR 10 5.659 -4.133 1.706 62 HE1 TYR 10 1HE TYR 10 0.998 -5.555 1.032 63 HE2 TYR 10 2HE TYR 10 5.136 -5.858 0.034 64 HH TYR 10 HH TYR 10 3.334 -7.524 -0.390 65 H ABA 11 H ABA 11 3.162 -0.396 0.656 66 HA ABA 11 HA ABA 11 5.982 -0.277 -0.198 67 HB3 ABA 11 1HB ABA 11 5.154 -0.514 -2.527 68 HB2 ABA 11 2HB ABA 11 3.521 -0.712 -1.903 69 HG1 ABA 11 3HG1 ABA 11 4.114 -2.884 -2.219 70 HG3 ABA 11 1HG1 ABA 11 4.617 -2.665 -0.544 71 HG2 ABA 11 2HG1 ABA 11 5.812 -2.594 -1.838 72 H CYS 12 H CYS 12 4.738 1.785 1.263 73 HA CYS 12 HA CYS 12 3.633 3.851 -0.233 74 HB2 CYS 12 2HB CYS 12 5.413 3.991 2.199 75 HB3 CYS 12 1HB CYS 12 4.511 5.356 1.559 76 HN1 NH2 13 HN1 NH2 13 7.024 3.100 0.380 77 HN2 NH2 13 HN2 NH2 13 7.673 4.187 -0.794 Start of MODEL 16 1 H1 GLY 1 H GLY 1 0.051 8.675 -4.075 2 HA2 GLY 1 2HA GLY 1 -1.547 7.757 -2.319 3 HA3 GLY 1 1HA GLY 1 -2.032 7.470 -3.984 4 H CYS 2 H CYS 2 0.478 5.644 -4.010 5 HA CYS 2 HA CYS 2 -0.885 3.193 -3.754 6 HB2 CYS 2 2HB CYS 2 1.373 3.910 -4.992 7 HB3 CYS 2 1HB CYS 2 2.091 3.272 -3.519 8 H CYS 3 H CYS 3 0.826 5.154 -1.552 9 HA CYS 3 HA CYS 3 1.656 3.406 0.436 10 HB2 CYS 3 2HB CYS 3 2.278 5.766 0.346 11 HB3 CYS 3 1HB CYS 3 0.619 6.235 0.696 12 H SER 4 H SER 4 -1.602 4.479 -0.310 13 HA SER 4 HA SER 4 -2.499 3.305 2.228 14 HB2 SER 4 2HB SER 4 -3.061 5.716 1.817 15 HB3 SER 4 1HB SER 4 -4.052 5.202 0.453 16 HG SER 4 HG SER 4 -5.099 3.790 2.128 17 H ASP 5 H ASP 5 -2.041 2.186 -0.704 18 HA ASP 5 HA ASP 5 -4.655 1.113 -1.301 19 HB2 ASP 5 2HB ASP 5 -3.178 1.470 -3.169 20 HB3 ASP 5 1HB ASP 5 -1.900 0.525 -2.411 21 HA PRO 6 HA PRO 6 -4.577 -2.164 1.669 22 HB2 PRO 6 2HB PRO 6 -6.084 -4.006 0.252 23 HB3 PRO 6 1HB PRO 6 -6.736 -2.703 1.250 24 HG2 PRO 6 2HG PRO 6 -6.328 -2.804 -1.710 25 HG3 PRO 6 1HG PRO 6 -7.679 -2.123 -0.786 26 HD2 PRO 6 2HD PRO 6 -5.799 -0.548 -1.852 27 HD3 PRO 6 1HD PRO 6 -6.509 -0.185 -0.263 28 H ARG 7 H ARG 7 -3.213 -2.500 -1.436 29 HA ARG 7 HA ARG 7 -1.912 -5.009 -0.605 30 HB2 ARG 7 2HB ARG 7 -3.092 -5.741 -2.414 31 HB3 ARG 7 1HB ARG 7 -3.162 -4.159 -3.156 32 HG2 ARG 7 2HG ARG 7 -0.470 -5.202 -3.172 33 HG3 ARG 7 1HG ARG 7 -1.605 -6.314 -3.942 34 HD2 ARG 7 2HD ARG 7 -1.570 -3.377 -4.579 35 HD3 ARG 7 1HD ARG 7 -0.518 -4.522 -5.411 36 HE ARG 7 HE ARG 7 -2.467 -5.588 -6.301 37 HH11 ARG 7 1HH1 ARG 7 -3.120 -2.593 -4.602 38 HH12 ARG 7 2HH1 ARG 7 -4.618 -2.306 -5.428 39 HH21 ARG 7 1HH2 ARG 7 -4.455 -5.211 -7.386 40 HH22 ARG 7 2HH2 ARG 7 -5.377 -3.796 -7.010 41 H CYS 8 H CYS 8 -1.540 -1.802 -1.183 42 HA CYS 8 HA CYS 8 1.345 -2.088 -1.732 43 HB2 CYS 8 2HB CYS 8 0.000 -1.152 -3.633 44 HB3 CYS 8 1HB CYS 8 -0.426 0.204 -2.601 45 H LEU 9 H LEU 9 -0.587 -1.589 0.666 46 HA LEU 9 HA LEU 9 -0.127 0.851 1.874 47 HB2 LEU 9 2HB LEU 9 -0.909 -1.850 2.672 48 HB3 LEU 9 1HB LEU 9 -0.162 -0.930 3.967 49 HG LEU 9 HG LEU 9 -2.455 0.177 2.360 50 HD11 LEU 9 1HD1 LEU 9 -3.948 -0.592 4.138 51 HD12 LEU 9 2HD1 LEU 9 -2.609 -1.458 4.889 52 HD13 LEU 9 3HD1 LEU 9 -3.191 -1.946 3.298 53 HD21 LEU 9 3HD2 LEU 9 -1.394 0.777 5.120 54 HD22 LEU 9 1HD2 LEU 9 -2.774 1.560 4.350 55 HD23 LEU 9 2HD2 LEU 9 -1.156 1.765 3.679 56 H TYR 10 H TYR 10 1.954 -1.979 1.762 57 HA TYR 10 HA TYR 10 3.858 -0.822 3.626 58 HB2 TYR 10 2HB TYR 10 5.129 -2.972 3.118 59 HB3 TYR 10 1HB TYR 10 3.568 -3.134 3.905 60 HD1 TYR 10 1HD TYR 10 1.617 -3.974 2.656 61 HD2 TYR 10 2HD TYR 10 5.495 -3.861 0.914 62 HE1 TYR 10 1HE TYR 10 0.863 -5.514 0.900 63 HE2 TYR 10 2HE TYR 10 4.752 -5.404 -0.852 64 HH TYR 10 HH TYR 10 1.539 -6.062 -1.473 65 H ABA 11 H ABA 11 3.204 -0.397 0.477 66 HA ABA 11 HA ABA 11 6.028 0.010 -0.263 67 HB3 ABA 11 1HB ABA 11 5.231 -0.024 -2.628 68 HB2 ABA 11 2HB ABA 11 3.618 -0.413 -2.042 69 HG1 ABA 11 3HG1 ABA 11 4.434 -2.476 -2.620 70 HG3 ABA 11 1HG1 ABA 11 4.798 -2.415 -0.896 71 HG2 ABA 11 2HG1 ABA 11 6.069 -2.101 -2.077 72 H CYS 12 H CYS 12 4.817 1.884 1.352 73 HA CYS 12 HA CYS 12 3.584 4.027 0.047 74 HB2 CYS 12 2HB CYS 12 5.300 3.909 2.517 75 HB3 CYS 12 1HB CYS 12 4.530 5.393 1.977 76 HN1 NH2 13 HN1 NH2 13 7.002 3.351 0.611 77 HN2 NH2 13 HN2 NH2 13 7.611 4.551 -0.470 Start of MODEL 17 1 H1 GLY 1 H GLY 1 -0.150 8.763 -4.046 2 HA2 GLY 1 2HA GLY 1 -1.700 7.792 -2.248 3 HA3 GLY 1 1HA GLY 1 -2.179 7.500 -3.915 4 H CYS 2 H CYS 2 0.405 5.773 -3.947 5 HA CYS 2 HA CYS 2 -0.859 3.271 -3.733 6 HB2 CYS 2 2HB CYS 2 1.386 4.077 -4.926 7 HB3 CYS 2 1HB CYS 2 2.107 3.467 -3.443 8 H CYS 3 H CYS 3 0.773 5.253 -1.472 9 HA CYS 3 HA CYS 3 1.577 3.460 0.498 10 HB2 CYS 3 2HB CYS 3 2.126 5.903 0.348 11 HB3 CYS 3 1HB CYS 3 0.511 6.249 0.955 12 H SER 4 H SER 4 -1.656 4.465 -0.339 13 HA SER 4 HA SER 4 -2.611 3.335 2.200 14 HB2 SER 4 2HB SER 4 -3.212 5.720 1.765 15 HB3 SER 4 1HB SER 4 -4.116 5.196 0.346 16 HG SER 4 HG SER 4 -5.236 3.763 1.952 17 H ASP 5 H ASP 5 -2.042 2.211 -0.710 18 HA ASP 5 HA ASP 5 -4.600 1.063 -1.394 19 HB2 ASP 5 2HB ASP 5 -2.983 1.480 -3.168 20 HB3 ASP 5 1HB ASP 5 -1.788 0.469 -2.363 21 HA PRO 6 HA PRO 6 -4.507 -2.197 1.602 22 HB2 PRO 6 2HB PRO 6 -5.912 -4.107 0.182 23 HB3 PRO 6 1HB PRO 6 -6.641 -2.799 1.118 24 HG2 PRO 6 2HG PRO 6 -6.125 -2.967 -1.821 25 HG3 PRO 6 1HG PRO 6 -7.530 -2.307 -0.964 26 HD2 PRO 6 2HD PRO 6 -5.648 -0.707 -2.010 27 HD3 PRO 6 1HD PRO 6 -6.450 -0.313 -0.474 28 H ARG 7 H ARG 7 -3.122 -2.521 -1.494 29 HA ARG 7 HA ARG 7 -1.717 -4.971 -0.667 30 HB2 ARG 7 2HB ARG 7 -2.786 -5.683 -2.544 31 HB3 ARG 7 1HB ARG 7 -2.935 -4.070 -3.205 32 HG2 ARG 7 2HG ARG 7 -0.263 -4.492 -3.435 33 HG3 ARG 7 1HG ARG 7 -0.905 -6.121 -3.672 34 HD2 ARG 7 2HD ARG 7 -0.647 -4.536 -5.717 35 HD3 ARG 7 1HD ARG 7 -2.102 -5.519 -5.556 36 HE ARG 7 HE ARG 7 -2.449 -2.956 -4.339 37 HH11 ARG 7 1HH1 ARG 7 -2.342 -4.549 -7.459 38 HH12 ARG 7 2HH1 ARG 7 -3.398 -3.410 -8.222 39 HH21 ARG 7 1HH2 ARG 7 -3.857 -1.453 -5.326 40 HH22 ARG 7 2HH2 ARG 7 -4.257 -1.642 -7.010 41 H CYS 8 H CYS 8 -1.449 -1.722 -1.222 42 HA CYS 8 HA CYS 8 1.460 -1.916 -1.670 43 HB2 CYS 8 2HB CYS 8 0.133 -1.005 -3.597 44 HB3 CYS 8 1HB CYS 8 -0.340 0.337 -2.568 45 H LEU 9 H LEU 9 -0.556 -1.467 0.687 46 HA LEU 9 HA LEU 9 -0.124 0.987 1.897 47 HB2 LEU 9 2HB LEU 9 -1.277 -1.488 2.536 48 HB3 LEU 9 1HB LEU 9 -0.137 -1.159 3.826 49 HG LEU 9 HG LEU 9 -2.187 0.872 2.971 50 HD11 LEU 9 1HD1 LEU 9 -3.578 0.089 4.829 51 HD12 LEU 9 2HD1 LEU 9 -2.471 -1.260 5.082 52 HD13 LEU 9 3HD1 LEU 9 -3.393 -1.144 3.582 53 HD21 LEU 9 3HD2 LEU 9 -1.808 1.748 5.221 54 HD22 LEU 9 1HD2 LEU 9 -0.308 1.690 4.296 55 HD23 LEU 9 2HD2 LEU 9 -0.634 0.469 5.525 56 H TYR 10 H TYR 10 1.828 -1.954 2.030 57 HA TYR 10 HA TYR 10 3.796 -0.679 3.750 58 HB2 TYR 10 2HB TYR 10 4.913 -2.934 3.633 59 HB3 TYR 10 1HB TYR 10 3.294 -2.922 4.311 60 HD1 TYR 10 2HD TYR 10 1.375 -3.767 2.957 61 HD2 TYR 10 1HD TYR 10 5.410 -4.204 1.678 62 HE1 TYR 10 2HE TYR 10 0.676 -5.511 1.377 63 HE2 TYR 10 1HE TYR 10 4.722 -5.955 0.093 64 HH TYR 10 HH TYR 10 2.852 -7.577 -0.160 65 H ABA 11 H ABA 11 3.155 -0.363 0.695 66 HA ABA 11 HA ABA 11 5.979 -0.313 -0.153 67 HB3 ABA 11 1HB ABA 11 5.171 -0.626 -2.482 68 HB2 ABA 11 2HB ABA 11 3.535 -0.815 -1.864 69 HG1 ABA 11 3HG1 ABA 11 5.829 -2.682 -1.756 70 HG3 ABA 11 1HG1 ABA 11 4.124 -2.994 -2.083 71 HG2 ABA 11 2HG1 ABA 11 4.668 -2.710 -0.429 72 H CYS 12 H CYS 12 4.710 1.797 1.224 73 HA CYS 12 HA CYS 12 3.598 3.805 -0.330 74 HB2 CYS 12 2HB CYS 12 5.442 4.091 2.043 75 HB3 CYS 12 1HB CYS 12 4.438 5.377 1.389 76 HN1 NH2 13 HN1 NH2 13 7.002 3.090 0.257 77 HN2 NH2 13 HN2 NH2 13 7.628 4.139 -0.965 Start of MODEL 18 1 H1 GLY 1 H GLY 1 -0.059 8.678 -4.139 2 HA2 GLY 1 2HA GLY 1 -1.588 7.766 -2.280 3 HA3 GLY 1 1HA GLY 1 -2.107 7.468 -3.934 4 H CYS 2 H CYS 2 0.453 5.694 -3.979 5 HA CYS 2 HA CYS 2 -0.850 3.214 -3.736 6 HB2 CYS 2 2HB CYS 2 1.400 3.978 -4.952 7 HB3 CYS 2 1HB CYS 2 2.120 3.358 -3.473 8 H CYS 3 H CYS 3 0.809 5.195 -1.503 9 HA CYS 3 HA CYS 3 1.627 3.430 0.479 10 HB2 CYS 3 2HB CYS 3 2.202 5.833 0.367 11 HB3 CYS 3 1HB CYS 3 0.553 6.234 0.828 12 H SER 4 H SER 4 -1.618 4.493 -0.309 13 HA SER 4 HA SER 4 -2.553 3.300 2.208 14 HB2 SER 4 2HB SER 4 -3.130 5.707 1.816 15 HB3 SER 4 1HB SER 4 -4.072 5.209 0.414 16 HG SER 4 HG SER 4 -5.178 3.773 2.017 17 H ASP 5 H ASP 5 -1.991 2.176 -0.665 18 HA ASP 5 HA ASP 5 -4.563 1.092 -1.407 19 HB2 ASP 5 2HB ASP 5 -2.868 1.494 -3.126 20 HB3 ASP 5 1HB ASP 5 -1.748 0.413 -2.310 21 HA PRO 6 HA PRO 6 -4.594 -2.163 1.612 22 HB2 PRO 6 2HB PRO 6 -6.021 -3.746 -0.449 23 HB3 PRO 6 1HB PRO 6 -6.515 -3.334 1.196 24 HG2 PRO 6 2HG PRO 6 -7.629 -2.132 -0.906 25 HG3 PRO 6 1HG PRO 6 -7.277 -1.234 0.582 26 HD2 PRO 6 2HD PRO 6 -5.789 -1.261 -2.014 27 HD3 PRO 6 1HD PRO 6 -6.135 0.101 -0.927 28 H ARG 7 H ARG 7 -3.181 -2.502 -1.460 29 HA ARG 7 HA ARG 7 -1.849 -4.996 -0.635 30 HB2 ARG 7 2HB ARG 7 -2.960 -5.690 -2.502 31 HB3 ARG 7 1HB ARG 7 -3.050 -4.081 -3.183 32 HG2 ARG 7 2HG ARG 7 -0.386 -4.623 -3.383 33 HG3 ARG 7 1HG ARG 7 -1.112 -6.212 -3.639 34 HD2 ARG 7 2HD ARG 7 -0.771 -4.816 -5.713 35 HD3 ARG 7 1HD ARG 7 -2.403 -5.434 -5.462 36 HE ARG 7 HE ARG 7 -2.637 -3.020 -4.365 37 HH11 ARG 7 1HH1 ARG 7 -1.027 -3.940 -7.337 38 HH12 ARG 7 2HH1 ARG 7 -1.411 -2.466 -8.156 39 HH21 ARG 7 1HH2 ARG 7 -3.177 -1.076 -5.440 40 HH22 ARG 7 2HH2 ARG 7 -2.632 -0.830 -7.076 41 H CYS 8 H CYS 8 -1.510 -1.758 -1.203 42 HA CYS 8 HA CYS 8 1.390 -2.014 -1.684 43 HB2 CYS 8 2HB CYS 8 0.057 -1.073 -3.593 44 HB3 CYS 8 1HB CYS 8 -0.373 0.278 -2.557 45 H LEU 9 H LEU 9 -0.579 -1.542 0.695 46 HA LEU 9 HA LEU 9 -0.128 0.893 1.923 47 HB2 LEU 9 2HB LEU 9 -0.967 -1.791 2.676 48 HB3 LEU 9 1HB LEU 9 -0.161 -0.950 3.989 49 HG LEU 9 HG LEU 9 -2.437 0.310 2.476 50 HD11 LEU 9 1HD1 LEU 9 -3.252 -1.814 3.327 51 HD12 LEU 9 2HD1 LEU 9 -3.926 -0.476 4.257 52 HD13 LEU 9 3HD1 LEU 9 -2.609 -1.439 4.926 53 HD21 LEU 9 3HD2 LEU 9 -1.058 1.789 3.839 54 HD22 LEU 9 1HD2 LEU 9 -1.306 0.746 5.239 55 HD23 LEU 9 2HD2 LEU 9 -2.669 1.613 4.534 56 H TYR 10 H TYR 10 1.909 -1.974 1.860 57 HA TYR 10 HA TYR 10 3.840 -0.791 3.683 58 HB2 TYR 10 2HB TYR 10 5.042 -2.992 3.314 59 HB3 TYR 10 1HB TYR 10 3.452 -3.087 4.050 60 HD1 TYR 10 1HD TYR 10 1.519 -3.923 2.753 61 HD2 TYR 10 2HD TYR 10 5.470 -3.992 1.175 62 HE1 TYR 10 1HE TYR 10 0.798 -5.523 1.035 63 HE2 TYR 10 2HE TYR 10 4.758 -5.593 -0.549 64 HH TYR 10 HH TYR 10 1.551 -6.203 -1.272 65 H ABA 11 H ABA 11 3.180 -0.382 0.576 66 HA ABA 11 HA ABA 11 6.008 -0.089 -0.208 67 HB3 ABA 11 1HB ABA 11 5.198 -0.246 -2.574 68 HB2 ABA 11 2HB ABA 11 3.598 -0.637 -1.952 69 HG1 ABA 11 3HG1 ABA 11 4.625 -2.605 -0.804 70 HG3 ABA 11 1HG1 ABA 11 6.110 -2.256 -1.690 71 HG2 ABA 11 2HG1 ABA 11 4.636 -2.668 -2.567 72 H CYS 12 H CYS 12 4.802 1.879 1.290 73 HA CYS 12 HA CYS 12 3.543 3.934 -0.109 74 HB2 CYS 12 2HB CYS 12 5.381 4.041 2.279 75 HB3 CYS 12 1HB CYS 12 4.471 5.426 1.691 76 HN1 NH2 13 HN1 NH2 13 6.978 3.288 0.354 77 HN2 NH2 13 HN2 NH2 13 7.543 4.427 -0.814 Start of MODEL 19 1 H1 GLY 1 H GLY 1 -0.257 8.667 -4.190 2 HA2 GLY 1 2HA GLY 1 -1.702 7.723 -2.285 3 HA3 GLY 1 1HA GLY 1 -2.263 7.396 -3.920 4 H CYS 2 H CYS 2 0.359 5.702 -4.010 5 HA CYS 2 HA CYS 2 -0.853 3.186 -3.742 6 HB2 CYS 2 2HB CYS 2 1.371 4.019 -4.960 7 HB3 CYS 2 1HB CYS 2 2.110 3.431 -3.477 8 H CYS 3 H CYS 3 0.801 5.209 -1.528 9 HA CYS 3 HA CYS 3 1.636 3.457 0.459 10 HB2 CYS 3 2HB CYS 3 2.208 5.864 0.318 11 HB3 CYS 3 1HB CYS 3 0.568 6.265 0.810 12 H SER 4 H SER 4 -1.619 4.495 -0.314 13 HA SER 4 HA SER 4 -2.528 3.326 2.225 14 HB2 SER 4 2HB SER 4 -3.119 5.725 1.823 15 HB3 SER 4 1HB SER 4 -4.069 5.214 0.428 16 HG SER 4 HG SER 4 -5.143 3.773 2.064 17 H ASP 5 H ASP 5 -2.024 2.234 -0.706 18 HA ASP 5 HA ASP 5 -4.601 1.120 -1.367 19 HB2 ASP 5 2HB ASP 5 -3.003 1.529 -3.156 20 HB3 ASP 5 1HB ASP 5 -1.808 0.505 -2.372 21 HA PRO 6 HA PRO 6 -4.511 -2.150 1.629 22 HB2 PRO 6 2HB PRO 6 -6.030 -3.998 0.248 23 HB3 PRO 6 1HB PRO 6 -6.681 -2.667 1.208 24 HG2 PRO 6 2HG PRO 6 -6.251 -2.841 -1.747 25 HG3 PRO 6 1HG PRO 6 -7.614 -2.144 -0.850 26 HD2 PRO 6 2HD PRO 6 -5.718 -0.592 -1.935 27 HD3 PRO 6 1HD PRO 6 -6.459 -0.188 -0.373 28 H ARG 7 H ARG 7 -3.152 -2.431 -1.452 29 HA ARG 7 HA ARG 7 -1.853 -4.970 -0.725 30 HB2 ARG 7 2HB ARG 7 -2.978 -5.599 -2.600 31 HB3 ARG 7 1HB ARG 7 -3.079 -3.966 -3.220 32 HG2 ARG 7 2HG ARG 7 -0.441 -4.447 -3.529 33 HG3 ARG 7 1HG ARG 7 -1.104 -6.070 -3.742 34 HD2 ARG 7 2HD ARG 7 -0.883 -4.523 -5.807 35 HD3 ARG 7 1HD ARG 7 -2.363 -5.456 -5.589 36 HE ARG 7 HE ARG 7 -2.608 -2.882 -4.386 37 HH11 ARG 7 1HH1 ARG 7 -2.581 -4.464 -7.515 38 HH12 ARG 7 2HH1 ARG 7 -3.607 -3.289 -8.262 39 HH21 ARG 7 1HH2 ARG 7 -3.977 -1.335 -5.351 40 HH22 ARG 7 2HH2 ARG 7 -4.399 -1.503 -7.032 41 H CYS 8 H CYS 8 -1.482 -1.720 -1.220 42 HA CYS 8 HA CYS 8 1.416 -1.989 -1.692 43 HB2 CYS 8 2HB CYS 8 0.120 -1.036 -3.612 44 HB3 CYS 8 1HB CYS 8 -0.349 0.302 -2.574 45 H LEU 9 H LEU 9 -0.573 -1.517 0.674 46 HA LEU 9 HA LEU 9 -0.123 0.906 1.921 47 HB2 LEU 9 2HB LEU 9 -0.917 -1.805 2.683 48 HB3 LEU 9 1HB LEU 9 -0.188 -0.895 3.995 49 HG LEU 9 HG LEU 9 -2.475 0.202 2.371 50 HD11 LEU 9 1HD1 LEU 9 -2.614 -1.410 4.915 51 HD12 LEU 9 2HD1 LEU 9 -3.209 -1.906 3.330 52 HD13 LEU 9 3HD1 LEU 9 -3.960 -0.548 4.168 53 HD21 LEU 9 3HD2 LEU 9 -1.186 1.816 3.666 54 HD22 LEU 9 1HD2 LEU 9 -1.411 0.844 5.120 55 HD23 LEU 9 2HD2 LEU 9 -2.801 1.607 4.347 56 H TYR 10 H TYR 10 1.892 -1.986 1.903 57 HA TYR 10 HA TYR 10 3.831 -0.786 3.706 58 HB2 TYR 10 2HB TYR 10 5.004 -2.999 3.421 59 HB3 TYR 10 1HB TYR 10 3.387 -3.078 4.101 60 HD1 TYR 10 1HD TYR 10 1.490 -3.888 2.713 61 HD2 TYR 10 2HD TYR 10 5.516 -4.074 1.347 62 HE1 TYR 10 1HE TYR 10 0.825 -5.511 0.996 63 HE2 TYR 10 2HE TYR 10 4.860 -5.700 -0.377 64 HH TYR 10 HH TYR 10 1.656 -6.282 -1.225 65 H ABA 11 H ABA 11 3.186 -0.396 0.605 66 HA ABA 11 HA ABA 11 6.019 -0.191 -0.190 67 HB3 ABA 11 1HB ABA 11 5.220 -0.352 -2.545 68 HB2 ABA 11 2HB ABA 11 3.591 -0.634 -1.941 69 HG1 ABA 11 3HG1 ABA 11 4.178 -2.781 -2.221 70 HG3 ABA 11 1HG1 ABA 11 4.896 -2.566 -0.624 71 HG2 ABA 11 2HG1 ABA 11 5.902 -2.446 -2.067 72 H CYS 12 H CYS 12 4.778 1.808 1.311 73 HA CYS 12 HA CYS 12 3.638 3.902 -0.128 74 HB2 CYS 12 2HB CYS 12 5.379 3.947 2.333 75 HB3 CYS 12 1HB CYS 12 4.539 5.363 1.714 76 HN1 NH2 13 HN1 NH2 13 7.033 3.162 0.470 77 HN2 NH2 13 HN2 NH2 13 7.675 4.293 -0.665 Start of MODEL 20 1 H1 GLY 1 H GLY 1 -0.570 9.345 -3.804 2 HA2 GLY 1 2HA GLY 1 -1.977 8.228 -1.949 3 HA3 GLY 1 1HA GLY 1 -2.575 8.080 -3.596 4 H CYS 2 H CYS 2 0.068 6.390 -3.854 5 HA CYS 2 HA CYS 2 -1.179 3.868 -3.833 6 HB2 CYS 2 2HB CYS 2 0.913 4.656 -5.133 7 HB3 CYS 2 1HB CYS 2 1.803 4.250 -3.672 8 H CYS 3 H CYS 3 0.509 5.645 -1.435 9 HA CYS 3 HA CYS 3 1.310 3.556 0.278 10 HB2 CYS 3 2HB CYS 3 1.903 6.129 0.189 11 HB3 CYS 3 1HB CYS 3 0.602 6.244 1.366 12 H SER 4 H SER 4 -1.794 4.210 -0.547 13 HA SER 4 HA SER 4 -2.745 3.384 2.107 14 HB2 SER 4 2HB SER 4 -3.412 5.729 1.463 15 HB3 SER 4 1HB SER 4 -4.334 5.039 0.129 16 HG SER 4 HG SER 4 -5.338 3.721 1.916 17 H ASP 5 H ASP 5 -2.197 2.268 -0.882 18 HA ASP 5 HA ASP 5 -4.670 0.865 -1.380 19 HB2 ASP 5 2HB ASP 5 -3.402 1.351 -3.328 20 HB3 ASP 5 1HB ASP 5 -1.909 0.776 -2.599 21 HA PRO 6 HA PRO 6 -4.155 -2.424 1.513 22 HB2 PRO 6 2HB PRO 6 -5.115 -4.187 -0.682 23 HB3 PRO 6 1HB PRO 6 -5.705 -4.032 0.977 24 HG2 PRO 6 2HG PRO 6 -7.056 -2.948 -1.039 25 HG3 PRO 6 1HG PRO 6 -6.902 -2.098 0.511 26 HD2 PRO 6 2HD PRO 6 -5.492 -1.602 -2.075 27 HD3 PRO 6 1HD PRO 6 -6.066 -0.441 -0.861 28 H ARG 7 H ARG 7 -2.649 -2.633 -1.597 29 HA ARG 7 HA ARG 7 -0.845 -4.720 -0.568 30 HB2 ARG 7 2HB ARG 7 -1.675 -5.691 -2.454 31 HB3 ARG 7 1HB ARG 7 -2.036 -4.160 -3.221 32 HG2 ARG 7 2HG ARG 7 0.815 -4.615 -2.991 33 HG3 ARG 7 1HG ARG 7 -0.004 -5.898 -3.886 34 HD2 ARG 7 2HD ARG 7 -0.522 -2.997 -4.462 35 HD3 ARG 7 1HD ARG 7 0.832 -3.853 -5.198 36 HE ARG 7 HE ARG 7 -0.732 -5.270 -6.317 37 HH11 ARG 7 1HH1 ARG 7 -2.216 -2.581 -4.622 38 HH12 ARG 7 2HH1 ARG 7 -3.650 -2.598 -5.597 39 HH21 ARG 7 1HH2 ARG 7 -2.636 -5.295 -7.597 40 HH22 ARG 7 2HH2 ARG 7 -3.890 -4.142 -7.285 41 H CYS 8 H CYS 8 -1.118 -1.505 -1.294 42 HA CYS 8 HA CYS 8 1.793 -1.194 -1.635 43 HB2 CYS 8 2HB CYS 8 0.328 -0.486 -3.562 44 HB3 CYS 8 1HB CYS 8 -0.342 0.753 -2.514 45 H LEU 9 H LEU 9 -0.265 -1.193 0.687 46 HA LEU 9 HA LEU 9 0.051 1.356 1.953 47 HB2 LEU 9 2HB LEU 9 -1.461 -0.996 2.284 48 HB3 LEU 9 1HB LEU 9 -0.545 -0.796 3.766 49 HG LEU 9 HG LEU 9 -2.206 1.434 2.609 50 HD11 LEU 9 1HD1 LEU 9 -3.058 -0.656 4.608 51 HD12 LEU 9 2HD1 LEU 9 -3.673 -0.479 2.964 52 HD13 LEU 9 3HD1 LEU 9 -3.977 0.781 4.160 53 HD21 LEU 9 3HD2 LEU 9 -2.152 2.254 4.914 54 HD22 LEU 9 1HD2 LEU 9 -0.525 2.067 4.259 55 HD23 LEU 9 2HD2 LEU 9 -1.165 0.870 5.385 56 H TYR 10 H TYR 10 1.498 -1.847 2.289 57 HA TYR 10 HA TYR 10 3.364 -0.913 4.311 58 HB2 TYR 10 2HB TYR 10 4.148 -3.332 4.228 59 HB3 TYR 10 1HB TYR 10 2.494 -3.068 4.760 60 HD1 TYR 10 2HD TYR 10 0.601 -3.644 3.270 61 HD2 TYR 10 1HD TYR 10 4.623 -4.549 2.217 62 HE1 TYR 10 2HE TYR 10 -0.207 -5.222 1.567 63 HE2 TYR 10 1HE TYR 10 3.825 -6.131 0.513 64 HH TYR 10 HH TYR 10 1.734 -7.507 0.109 65 H ABA 11 H ABA 11 3.176 -1.123 0.989 66 HA ABA 11 HA ABA 11 6.056 -0.656 0.731 67 HB3 ABA 11 1HB ABA 11 5.967 -1.939 -1.468 68 HB2 ABA 11 2HB ABA 11 4.420 -2.581 -0.927 69 HG1 ABA 11 3HG1 ABA 11 5.958 -3.149 1.211 70 HG3 ABA 11 1HG1 ABA 11 7.142 -3.266 -0.091 71 HG2 ABA 11 2HG1 ABA 11 5.679 -4.251 -0.139 72 H CYS 12 H CYS 12 4.944 1.517 0.820 73 HA CYS 12 HA CYS 12 3.369 2.420 -1.344 74 HB2 CYS 12 2HB CYS 12 5.144 4.183 0.333 75 HB3 CYS 12 1HB CYS 12 3.593 4.575 -0.403 76 HN1 NH2 13 HN1 NH2 13 4.271 1.964 -3.301 77 HN2 NH2 13 HN2 NH2 13 5.734 2.680 -3.880