*HEADER TOXIN 21-APR-11 SMS21006 *TITLE ALPHA CONOTOXIN IMI CYSTINE 2-4 TO CYSTATHIONINE REPLACEMENT *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ALPHA-CONOTOXIN IMI; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: ALPHA-CTX IMI; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: CYSTATHIONINE IS PRESENT BETWEEN RESIDUES 3 AND 12 (S *COMPND 7 OF CYS3 OF NATIVE SEQUENCE IS SUBSTITUTED WITH CH2) *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: SYNTHETIC PEPTIDE *KEYWDS CONOTOXIN IMI, CYSTATHIONINE, THIOETHER, DISULFIDE, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR Z.DEKAN, I.VETTER, N.DALY, R.J.LEWIS, P.F.ALEWOOD, D.J.CRAIK assign (resid 7 and name HA) (resid 8 and name HN) 2.675 0.875 0.875 assign (resid 8 and name HN) (resid 8 and name HA) 2.365 0.565 0.565 assign (resid 9 and name HN) (resid 9 and name HA) 2.350 0.550 0.550 assign (resid 11 and name HA) (resid 12 and name HN) 2.580 0.780 0.780 assign (resid 8 and name HN) (resid 8 and name HB2) 2.520 0.720 0.720 assign (resid 8 and name HN) (resid 8 and name HB1) 2.520 0.720 0.720 assign (resid 11 and name HN) (resid 11 and name HB#) 2.910 1.110 1.110 assign (resid 7 and name HN) (resid 7 and name HB2) 2.455 0.655 0.655 assign (resid 7 and name HN) (resid 7 and name HB1) 2.455 0.655 0.655 assign (resid 2 and name HA) (resid 3 and name HN) 2.595 0.795 0.795 assign (resid 2 and name HN) (resid 2 and name HB2) 2.535 0.735 0.735 assign (resid 2 and name HN) (resid 2 and name HB1) 2.535 0.735 0.735 assign (resid 4 and name HN) (resid 4 and name HB1) 2.520 0.720 0.720 assign (resid 4 and name HN) (resid 4 and name HB2) 2.520 0.720 0.720 assign (resid 3 and name HN) (resid 3 and name HB1) 2.410 0.610 0.610 assign (resid 3 and name HN) (resid 3 and name HB2) 2.410 0.610 0.610 assign (resid 5 and name HN) (resid 5 and name HB2) 2.640 0.840 0.840 assign (resid 5 and name HN) (resid 5 and name HB1) 2.640 0.840 0.840 assign (resid 5 and name HA) (resid 7 and name HN) 2.905 1.105 1.105 assign (resid 9 and name HA) (resid 11 and name HN) 2.890 1.090 1.090 assign (resid 8 and name HB1) (resid 9 and name HN) 2.765 0.965 0.965 assign (resid 7 and name HB1) (resid 8 and name HN) 2.765 0.965 0.965 assign (resid 7 and name HB2) (resid 8 and name HN) 2.765 0.965 0.965 assign (resid 10 and name HB2) (resid 11 and name HN) 2.890 1.090 1.090 assign (resid 7 and name HN) (resid 8 and name HN) 2.145 0.345 0.345 assign (resid 3 and name HN) (resid 4 and name HN) 2.255 0.455 0.455 assign (resid 8 and name HA) (resid 9 and name HN) 2.365 0.565 0.565 assign (resid 2 and name HN) (resid 3 and name HN) 2.660 0.860 0.860 assign (resid 3 and name HB1) (resid 4 and name HN) 3.030 1.230 1.230 assign (resid 3 and name HB2) (resid 4 and name HN) 3.030 1.230 1.230 assign (resid 10 and name HA) (resid 11 and name HN) 2.505 0.705 0.705 assign (resid 7 and name HA) (resid 7 and name HE) 3.435 1.635 1.635 assign (resid 11 and name HA) (resid 11 and name HE) 3.650 1.850 1.850 assign (resid 11 and name HN) (resid 11 and name HG#) 3.410 1.610 1.610 assign (resid 11 and name HB#) (resid 11 and name HE) 4.090 2.290 2.290 assign (resid 6 and name HD#) (resid 7 and name HN) 3.505 1.705 1.705 assign (resid 7 and name HN) (resid 7 and name HD#) 4.030 2.230 2.230 assign (resid 7 and name HN) (resid 7 and name HG#) 3.020 1.220 1.220 assign (resid 7 and name HA) (resid 7 and name HD#) 4.090 2.290 2.290 assign (resid 7 and name HG#) (resid 8 and name HN) 4.090 2.290 2.290 assign (resid 10 and name HN) (resid 10 and name HD1) 2.285 0.485 0.485 assign (resid 10 and name HZ2) (resid 11 and name HG#) 4.090 2.290 2.290 assign (resid 8 and name HA) (resid 10 and name HE1) 2.520 0.720 0.720 assign (resid 10 and name HE1) (resid 11 and name HG#) 4.090 2.290 2.290 assign (resid 10 and name HN) (resid 11 and name HG#) 4.090 2.290 2.290 assign (resid 5 and name HA) (resid 6 and name HD#) 2.915 1.115 1.115 assign (resid 3 and name HB2) (resid 12 and name HB1) 3.435 1.635 1.635 assign (resid 3 and name HB1) (resid 12 and name HB1) 3.435 1.635 1.635 assign (resid 3 and name HB2) (resid 12 and name HB2) 3.435 1.635 1.635 assign (resid 3 and name HB1) (resid 12 and name HB2) 3.435 1.635 1.635 assign (resid 11 and name HA) (resid 11 and name HD#) 4.090 2.290 2.290 assign (resid 7 and name HN) (resid 7 and name HE) 3.355 1.555 1.555 assign (resid 10 and name HE3) (resid 11 and name HA) 2.905 1.105 1.105 assign (resid 9 and name HN) (resid 9 and name HB#) 2.795 0.995 0.995 assign (resid 3 and name HA) (resid 9 and name HB#) 3.415 1.615 1.615 assign (resid 9 and name HB#) (resid 10 and name HN) 3.075 1.275 1.275 assign (resid 8 and name HN) (resid 9 and name HB#) 3.835 2.035 2.035 assign (resid 9 and name HB#) (resid 10 and name HD1) 3.555 1.755 1.755 assign (resid 9 and name HB#) (resid 10 and name HE1) 4.035 2.235 2.235 assign (resid 6 and name HA) (resid 9 and name HB#) 3.245 1.445 1.445 assign (resid 2 and name HN) (resid 2 and name HB#) 2.325 0.525 0.525 assign (resid 2 and name HA) (resid 5 and name HB#) 2.695 0.895 0.895 assign (resid 2 and name HB#) (resid 3 and name HN) 2.590 0.790 0.790 assign (resid 3 and name HN) (resid 3 and name HB#) 2.090 0.290 0.290 assign (resid 3 and name HB#) (resid 4 and name HN) 2.675 0.875 0.875 assign (resid 3 and name HB#) (resid 12 and name HB#) 2.725 0.925 0.925 assign (resid 4 and name HA) (resid 4 and name HB#) 2.215 0.415 0.415 assign (resid 5 and name HN) (resid 5 and name HB#) 2.370 0.570 0.570 assign (resid 5 and name HB#) (resid 8 and name HN) 2.500 0.700 0.700 assign (resid 5 and name HB#) (resid 8 and name HB#) 2.860 1.060 1.060 assign (resid 5 and name HB#) (resid 9 and name HN) 2.795 0.995 0.995 assign (resid 7 and name HN) (resid 7 and name HB#) 2.175 0.375 0.375 assign (resid 7 and name HB#) (resid 7 and name HE) 2.390 0.590 0.590 assign (resid 7 and name HB#) (resid 8 and name HN) 2.525 0.725 0.725 assign (resid 8 and name HN) (resid 8 and name HB#) 2.290 0.490 0.490 assign (resid 10 and name HB#) (resid 10 and name HE3) 2.300 0.500 0.500 assign (resid 10 and name HB#) (resid 11 and name HN) 2.645 0.845 0.845 assign (resid 12 and name HN) (resid 12 and name HB#) 2.635 0.835 0.835 assign (resid 3 and name HN) (resid 3 and name HG1) 0.000 0.000 5.000 assign (resid 3 and name HB2) (resid 3 and name HG1) 0.000 0.000 3.500 assign (resid 3 and name HB2) (resid 3 and name HG2) 0.000 0.000 3.500 assign (resid 3 and name HB1) (resid 3 and name HG1) 0.000 0.000 3.500 assign (resid 3 and name HB1) (resid 3 and name HG2) 0.000 0.000 3.500 assign (resid 3 and name HA) (resid 3 and name HG1) 0.000 0.000 5.000 assign (resid 3 and name HA) (resid 3 and name HG2) 0.000 0.000 5.000 assign (resid 12 and name HA) (resid 3 and name HG1) 0.000 0.000 5.000 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 1HT GLY 1 -3.817 5.036 0.452 2 H2 GLY 1 2HT GLY 1 -5.260 5.802 0.908 3 H3 GLY 1 3HT GLY 1 -5.113 5.133 -0.636 4 HA2 GLY 1 1HA GLY 1 -5.924 3.891 1.797 5 HA3 GLY 1 2HA GLY 1 -6.062 3.296 0.146 6 H CYS 2 H CYS 2 -5.124 1.342 -0.004 7 HA CYS 2 HA CYS 2 -2.427 1.098 1.064 8 HB2 CYS 2 2HB CYS 2 -3.839 -0.031 2.702 9 HB3 CYS 2 1HB CYS 2 -4.536 -1.027 1.426 10 H ABA 3 H ABA 3 -4.702 -1.004 -0.697 11 HA ABA 3 HA ABA 3 -2.662 -1.982 -2.406 12 HB3 ABA 3 1HB ABA 3 -5.632 -1.964 -2.994 13 HB2 ABA 3 2HB ABA 3 -4.841 -3.166 -1.978 14 HG1 ABA 3 2HG ABA 3 -3.698 -2.765 -4.667 15 HG2 ABA 3 1HG ABA 3 -3.922 -4.244 -3.733 16 H SER 4 H SER 4 -5.140 0.492 -2.730 17 HA SER 4 HA SER 4 -4.072 1.410 -5.265 18 HB2 SER 4 2HB SER 4 -6.024 3.176 -4.547 19 HB3 SER 4 1HB SER 4 -6.330 1.693 -5.448 20 HG SER 4 HG SER 4 -7.692 1.606 -3.735 21 H ASP 5 H ASP 5 -2.203 1.545 -3.345 22 HA ASP 5 HA ASP 5 -1.770 4.406 -2.993 23 HB2 ASP 5 2HB ASP 5 -2.957 3.368 -0.937 24 HB3 ASP 5 1HB ASP 5 -1.442 2.521 -0.658 25 HA PRO 6 HA PRO 6 2.164 2.782 -4.390 26 HB2 PRO 6 2HB PRO 6 3.635 5.052 -3.872 27 HB3 PRO 6 1HB PRO 6 2.668 4.798 -5.327 28 HG2 PRO 6 2HG PRO 6 1.994 6.322 -2.845 29 HG3 PRO 6 1HG PRO 6 1.665 6.735 -4.538 30 HD2 PRO 6 2HD PRO 6 -0.243 5.739 -2.926 31 HD3 PRO 6 1HD PRO 6 -0.170 5.327 -4.652 32 H ARG 7 H ARG 7 1.654 4.276 -1.289 33 HA ARG 7 HA ARG 7 4.152 3.502 -0.131 34 HB2 ARG 7 2HB ARG 7 3.340 5.296 0.965 35 HB3 ARG 7 1HB ARG 7 1.675 4.876 0.662 36 HG2 ARG 7 2HG ARG 7 1.945 3.109 2.457 37 HG3 ARG 7 1HG ARG 7 3.468 3.908 2.862 38 HD2 ARG 7 2HD ARG 7 1.474 4.654 4.204 39 HD3 ARG 7 1HD ARG 7 2.362 5.941 3.388 40 HE ARG 7 HE ARG 7 0.278 5.064 1.706 41 HH11 ARG 7 1HH1 ARG 7 0.733 6.790 4.719 42 HH12 ARG 7 2HH1 ARG 7 -0.697 7.748 4.534 43 HH21 ARG 7 1HH2 ARG 7 -1.596 6.309 1.442 44 HH22 ARG 7 2HH2 ARG 7 -2.026 7.479 2.658 45 H CYS 8 H CYS 8 0.830 2.353 0.148 46 HA CYS 8 HA CYS 8 1.732 0.036 1.699 47 HB2 CYS 8 2HB CYS 8 -0.298 1.530 2.272 48 HB3 CYS 8 1HB CYS 8 -1.115 0.674 0.974 49 H ALA 9 H ALA 9 1.907 0.586 -1.313 50 HA ALA 9 HA ALA 9 0.345 -1.200 -2.759 51 HB1 ALA 9 1HB ALA 9 1.576 -0.578 -4.530 52 HB2 ALA 9 2HB ALA 9 3.106 -0.903 -3.715 53 HB3 ALA 9 3HB ALA 9 2.246 0.606 -3.406 54 H TRP 10 H TRP 10 3.482 -1.750 -1.208 55 HA TRP 10 HA TRP 10 3.876 -4.352 -2.167 56 HB2 TRP 10 2HB TRP 10 5.530 -4.580 -0.352 57 HB3 TRP 10 1HB TRP 10 5.715 -3.082 -1.250 58 HD1 TRP 10 HD TRP 10 4.844 -0.810 0.025 59 HE1 TRP 10 1HE TRP 10 4.821 -0.242 2.531 60 HE3 TRP 10 3HE TRP 10 5.293 -5.534 1.923 61 HZ2 TRP 10 2HZ TRP 10 4.988 -1.617 4.995 62 HZ3 TRP 10 3HZ TRP 10 5.363 -5.822 4.367 63 HH2 TRP 10 HH TRP 10 5.215 -3.903 5.868 64 H ARG 11 H ARG 11 1.894 -3.160 0.314 65 HA ARG 11 HA ARG 11 1.604 -5.595 1.770 66 HB2 ARG 11 2HB ARG 11 0.059 -3.023 1.737 67 HB3 ARG 11 1HB ARG 11 -0.490 -4.409 2.670 68 HG2 ARG 11 2HG ARG 11 2.174 -3.040 2.981 69 HG3 ARG 11 1HG ARG 11 0.772 -2.823 4.033 70 HD2 ARG 11 2HD ARG 11 2.295 -5.386 3.570 71 HD3 ARG 11 1HD ARG 11 2.335 -4.393 5.026 72 HE ARG 11 HE ARG 11 -0.319 -5.068 4.582 73 HH11 ARG 11 1HH1 ARG 11 2.683 -6.718 5.272 74 HH12 ARG 11 2HH1 ARG 11 1.926 -8.029 6.114 75 HH21 ARG 11 1HH2 ARG 11 -1.336 -6.794 5.690 76 HH22 ARG 11 2HH2 ARG 11 -0.373 -8.073 6.352 77 H CYS 12 H CYS 12 -0.048 -4.095 -0.895 78 HA CYS 12 HA CYS 12 -2.197 -6.022 -0.916 79 HB2 CYS 12 2HB CYS 12 -2.430 -3.637 -1.716 80 HB3 CYS 12 1HB CYS 12 -1.445 -4.076 -3.106 81 HN1 NH2 13 1H CYS 12 0.876 -5.601 -2.733 82 HN2 NH2 13 2H CYS 12 0.999 -7.325 -2.681 Start of MODEL 2 1 H1 GLY 1 1HT GLY 1 -6.523 2.781 -0.071 2 H2 GLY 1 2HT GLY 1 -7.991 1.951 0.074 3 H3 GLY 1 3HT GLY 1 -6.906 1.548 -1.165 4 HA2 GLY 1 1HA GLY 1 -6.533 1.121 1.750 5 HA3 GLY 1 2HA GLY 1 -6.727 -0.120 0.516 6 H CYS 2 H CYS 2 -4.652 -0.998 1.255 7 HA CYS 2 HA CYS 2 -2.304 0.561 1.069 8 HB2 CYS 2 2HB CYS 2 -2.953 -2.283 1.560 9 HB3 CYS 2 1HB CYS 2 -1.335 -1.920 0.990 10 H ABA 3 H ABA 3 -3.794 -1.810 -1.084 11 HA ABA 3 HA ABA 3 -1.760 -1.757 -3.035 12 HB3 ABA 3 1HB ABA 3 -4.701 -2.323 -3.467 13 HB2 ABA 3 2HB ABA 3 -3.514 -3.509 -2.948 14 HG1 ABA 3 2HG ABA 3 -2.313 -3.240 -5.044 15 HG2 ABA 3 1HG ABA 3 -3.991 -3.708 -5.318 16 H SER 4 H SER 4 -4.553 0.253 -2.441 17 HA SER 4 HA SER 4 -4.107 1.850 -4.819 18 HB2 SER 4 2HB SER 4 -6.043 3.065 -3.184 19 HB3 SER 4 1HB SER 4 -6.333 2.056 -4.600 20 HG SER 4 HG SER 4 -6.967 0.486 -3.357 21 H ASP 5 H ASP 5 -1.973 1.780 -3.067 22 HA ASP 5 HA ASP 5 -1.674 4.585 -2.356 23 HB2 ASP 5 2HB ASP 5 -2.485 3.609 -0.261 24 HB3 ASP 5 1HB ASP 5 -1.320 2.300 -0.388 25 HA PRO 6 HA PRO 6 2.136 3.367 -4.420 26 HB2 PRO 6 2HB PRO 6 3.078 6.004 -3.459 27 HB3 PRO 6 1HB PRO 6 3.009 5.367 -5.105 28 HG2 PRO 6 2HG PRO 6 1.301 7.251 -4.273 29 HG3 PRO 6 1HG PRO 6 0.793 5.969 -5.387 30 HD2 PRO 6 2HD PRO 6 0.303 6.232 -2.446 31 HD3 PRO 6 1HD PRO 6 -0.787 5.653 -3.724 32 H ARG 7 H ARG 7 1.805 4.536 -1.172 33 HA ARG 7 HA ARG 7 4.490 3.911 -0.334 34 HB2 ARG 7 2HB ARG 7 3.428 5.700 0.766 35 HB3 ARG 7 1HB ARG 7 1.962 4.784 1.028 36 HG2 ARG 7 2HG ARG 7 3.365 3.300 2.556 37 HG3 ARG 7 1HG ARG 7 4.573 4.587 2.483 38 HD2 ARG 7 2HD ARG 7 3.006 4.743 4.431 39 HD3 ARG 7 1HD ARG 7 3.040 6.175 3.400 40 HE ARG 7 HE ARG 7 0.996 4.487 2.482 41 HH11 ARG 7 1HH1 ARG 7 1.712 6.451 5.299 42 HH12 ARG 7 2HH1 ARG 7 0.047 6.772 5.642 43 HH21 ARG 7 1HH2 ARG 7 -1.146 4.896 2.904 44 HH22 ARG 7 2HH2 ARG 7 -1.603 5.877 4.267 45 H CYS 8 H CYS 8 1.273 2.548 0.305 46 HA CYS 8 HA CYS 8 2.539 0.185 1.499 47 HB2 CYS 8 2HB CYS 8 0.652 1.510 2.625 48 HB3 CYS 8 1HB CYS 8 -0.406 0.781 1.422 49 H ALA 9 H ALA 9 2.194 0.871 -1.420 50 HA ALA 9 HA ALA 9 0.390 -0.675 -2.781 51 HB1 ALA 9 1HB ALA 9 1.473 0.427 -4.376 52 HB2 ALA 9 2HB ALA 9 2.660 -0.876 -4.341 53 HB3 ALA 9 3HB ALA 9 2.925 0.584 -3.388 54 H TRP 10 H TRP 10 3.453 -1.736 -1.403 55 HA TRP 10 HA TRP 10 3.584 -4.245 -2.601 56 HB2 TRP 10 2HB TRP 10 5.038 -4.849 -0.612 57 HB3 TRP 10 1HB TRP 10 5.550 -3.467 -1.568 58 HD1 TRP 10 HD TRP 10 4.870 -0.984 -0.445 59 HE1 TRP 10 1HE TRP 10 4.935 -0.291 2.028 60 HE3 TRP 10 3HE TRP 10 4.823 -5.629 1.692 61 HZ2 TRP 10 2HZ TRP 10 4.975 -1.551 4.558 62 HZ3 TRP 10 3HZ TRP 10 4.887 -5.797 4.147 63 HH2 TRP 10 HH TRP 10 4.963 -3.799 5.548 64 H ARG 11 H ARG 11 1.658 -3.148 -0.004 65 HA ARG 11 HA ARG 11 0.920 -5.857 0.792 66 HB2 ARG 11 2HB ARG 11 0.225 -3.142 1.884 67 HB3 ARG 11 1HB ARG 11 -0.608 -4.596 2.413 68 HG2 ARG 11 2HG ARG 11 1.486 -5.533 3.203 69 HG3 ARG 11 1HG ARG 11 2.355 -4.108 2.626 70 HD2 ARG 11 2HD ARG 11 1.931 -3.983 5.030 71 HD3 ARG 11 1HD ARG 11 1.093 -2.701 4.159 72 HE ARG 11 HE ARG 11 -0.551 -5.004 4.559 73 HH11 ARG 11 1HH1 ARG 11 0.625 -2.068 6.035 74 HH12 ARG 11 2HH1 ARG 11 -0.672 -1.959 7.177 75 HH21 ARG 11 1HH2 ARG 11 -2.281 -4.873 6.061 76 HH22 ARG 11 2HH2 ARG 11 -2.333 -3.562 7.192 77 H CYS 12 H CYS 12 0.248 -5.246 -1.841 78 HA CYS 12 HA CYS 12 -2.526 -4.459 -1.946 79 HB2 CYS 12 2HB CYS 12 -0.979 -3.935 -3.803 80 HB3 CYS 12 1HB CYS 12 -0.781 -5.653 -4.108 81 HN1 NH2 13 1H CYS 12 -4.054 -7.392 -1.301 82 HN2 NH2 13 2H CYS 12 -3.196 -6.219 -0.365 Start of MODEL 3 1 H1 GLY 1 1HT GLY 1 -6.134 3.720 -0.576 2 H2 GLY 1 2HT GLY 1 -7.796 3.639 -0.261 3 H3 GLY 1 3HT GLY 1 -7.095 2.595 -1.398 4 HA2 GLY 1 1HA GLY 1 -6.948 2.510 1.542 5 HA3 GLY 1 2HA GLY 1 -7.298 1.205 0.412 6 H CYS 2 H CYS 2 -5.631 -0.094 1.436 7 HA CYS 2 HA CYS 2 -2.942 0.851 1.496 8 HB2 CYS 2 2HB CYS 2 -3.565 -0.828 3.093 9 HB3 CYS 2 1HB CYS 2 -4.090 -1.918 1.815 10 H ABA 3 H ABA 3 -4.653 -1.449 -0.581 11 HA ABA 3 HA ABA 3 -2.460 -1.919 -2.305 12 HB3 ABA 3 1HB ABA 3 -5.415 -2.189 -2.910 13 HB2 ABA 3 2HB ABA 3 -4.401 -3.441 -2.203 14 HG1 ABA 3 2HG ABA 3 -3.446 -2.339 -4.755 15 HG2 ABA 3 1HG ABA 3 -3.494 -4.005 -4.178 16 H SER 4 H SER 4 -5.040 0.441 -2.259 17 HA SER 4 HA SER 4 -4.182 1.647 -4.748 18 HB2 SER 4 2HB SER 4 -6.091 3.294 -3.606 19 HB3 SER 4 1HB SER 4 -6.410 2.017 -4.776 20 HG SER 4 HG SER 4 -7.399 0.953 -3.269 21 H ASP 5 H ASP 5 -2.147 1.663 -3.022 22 HA ASP 5 HA ASP 5 -1.724 4.489 -2.481 23 HB2 ASP 5 2HB ASP 5 -2.658 3.512 -0.366 24 HB3 ASP 5 1HB ASP 5 -1.322 2.368 -0.349 25 HA PRO 6 HA PRO 6 2.067 3.131 -4.421 26 HB2 PRO 6 2HB PRO 6 3.178 5.632 -3.290 27 HB3 PRO 6 1HB PRO 6 3.111 5.090 -4.969 28 HG2 PRO 6 2HG PRO 6 1.515 7.042 -4.087 29 HG3 PRO 6 1HG PRO 6 0.941 5.847 -5.265 30 HD2 PRO 6 2HD PRO 6 0.415 6.016 -2.322 31 HD3 PRO 6 1HD PRO 6 -0.689 5.576 -3.642 32 H ARG 7 H ARG 7 1.964 4.329 -1.141 33 HA ARG 7 HA ARG 7 4.531 3.296 -0.372 34 HB2 ARG 7 2HB ARG 7 4.015 5.083 0.919 35 HB3 ARG 7 1HB ARG 7 2.297 4.798 0.836 36 HG2 ARG 7 2HG ARG 7 2.766 2.840 2.438 37 HG3 ARG 7 1HG ARG 7 4.309 3.650 2.723 38 HD2 ARG 7 2HD ARG 7 2.501 4.272 4.336 39 HD3 ARG 7 1HD ARG 7 3.211 5.635 3.471 40 HE ARG 7 HE ARG 7 0.973 4.771 2.020 41 HH11 ARG 7 1HH1 ARG 7 1.685 6.233 5.126 42 HH12 ARG 7 2HH1 ARG 7 0.185 7.091 5.209 43 HH21 ARG 7 1HH2 ARG 7 -0.993 5.900 2.104 44 HH22 ARG 7 2HH2 ARG 7 -1.347 6.901 3.486 45 H CYS 8 H CYS 8 1.167 2.420 0.230 46 HA CYS 8 HA CYS 8 1.962 -0.012 1.626 47 HB2 CYS 8 2HB CYS 8 -0.049 1.623 2.130 48 HB3 CYS 8 1HB CYS 8 -0.879 0.637 0.936 49 H ALA 9 H ALA 9 2.044 0.654 -1.408 50 HA ALA 9 HA ALA 9 0.417 -1.111 -2.816 51 HB1 ALA 9 1HB ALA 9 3.174 -0.146 -3.545 52 HB2 ALA 9 2HB ALA 9 1.652 0.672 -3.897 53 HB3 ALA 9 3HB ALA 9 2.014 -0.879 -4.653 54 H TRP 10 H TRP 10 3.631 -1.689 -1.433 55 HA TRP 10 HA TRP 10 4.072 -4.180 -2.596 56 HB2 TRP 10 2HB TRP 10 5.737 -4.551 -0.830 57 HB3 TRP 10 1HB TRP 10 5.869 -2.948 -1.536 58 HD1 TRP 10 HD TRP 10 5.144 -0.868 0.012 59 HE1 TRP 10 1HE TRP 10 5.025 -0.620 2.566 60 HE3 TRP 10 3HE TRP 10 5.238 -5.812 1.309 61 HZ2 TRP 10 2HZ TRP 10 4.995 -2.299 4.839 62 HZ3 TRP 10 3HZ TRP 10 5.171 -6.406 3.696 63 HH2 TRP 10 HH TRP 10 5.053 -4.684 5.423 64 H ARG 11 H ARG 11 2.107 -3.320 0.062 65 HA ARG 11 HA ARG 11 1.888 -5.940 1.175 66 HB2 ARG 11 2HB ARG 11 0.218 -3.462 1.534 67 HB3 ARG 11 1HB ARG 11 -0.129 -4.975 2.359 68 HG2 ARG 11 2HG ARG 11 2.131 -4.892 3.362 69 HG3 ARG 11 1HG ARG 11 2.363 -3.310 2.616 70 HD2 ARG 11 2HD ARG 11 1.667 -3.088 4.941 71 HD3 ARG 11 1HD ARG 11 0.444 -2.442 3.848 72 HE ARG 11 HE ARG 11 -0.140 -5.135 4.437 73 HH11 ARG 11 1HH1 ARG 11 -0.171 -1.964 5.901 74 HH12 ARG 11 2HH1 ARG 11 -1.425 -2.348 7.033 75 HH21 ARG 11 1HH2 ARG 11 -1.808 -5.659 5.920 76 HH22 ARG 11 2HH2 ARG 11 -2.362 -4.461 7.041 77 H CYS 12 H CYS 12 0.342 -4.265 -1.396 78 HA CYS 12 HA CYS 12 -1.940 -6.023 -1.519 79 HB2 CYS 12 2HB CYS 12 -1.971 -3.621 -2.281 80 HB3 CYS 12 1HB CYS 12 -0.962 -4.103 -3.641 81 HN1 NH2 13 1H CYS 12 1.163 -7.049 -3.917 82 HN2 NH2 13 2H CYS 12 1.264 -6.532 -2.272 Start of MODEL 4 1 H1 GLY 1 1HT GLY 1 -8.514 0.723 -0.736 2 H2 GLY 1 2HT GLY 1 -8.248 -0.719 -1.574 3 H3 GLY 1 3HT GLY 1 -7.152 0.564 -1.731 4 HA2 GLY 1 1HA GLY 1 -7.463 -0.129 1.004 5 HA3 GLY 1 2HA GLY 1 -7.013 -1.542 0.058 6 H CYS 2 H CYS 2 -4.908 -1.615 0.998 7 HA CYS 2 HA CYS 2 -3.174 0.618 0.986 8 HB2 CYS 2 2HB CYS 2 -3.033 -2.178 1.743 9 HB3 CYS 2 1HB CYS 2 -1.548 -1.631 0.980 10 H ABA 3 H ABA 3 -3.949 -1.796 -1.372 11 HA ABA 3 HA ABA 3 -1.698 -1.490 -3.053 12 HB3 ABA 3 1HB ABA 3 -4.466 -2.226 -4.002 13 HB2 ABA 3 2HB ABA 3 -3.452 -3.351 -3.105 14 HG1 ABA 3 2HG ABA 3 -3.420 -3.576 -5.608 15 HG2 ABA 3 1HG ABA 3 -2.553 -2.041 -5.650 16 H SER 4 H SER 4 -4.311 0.562 -2.383 17 HA SER 4 HA SER 4 -4.270 1.989 -4.884 18 HB2 SER 4 2HB SER 4 -5.643 2.776 -2.314 19 HB3 SER 4 1HB SER 4 -6.092 3.176 -3.961 20 HG SER 4 HG SER 4 -6.676 1.034 -4.308 21 H ASP 5 H ASP 5 -2.728 1.973 -1.859 22 HA ASP 5 HA ASP 5 -1.860 4.749 -1.930 23 HB2 ASP 5 2HB ASP 5 -2.504 3.611 0.212 24 HB3 ASP 5 1HB ASP 5 -1.155 2.504 -0.015 25 HA PRO 6 HA PRO 6 1.646 3.565 -4.462 26 HB2 PRO 6 2HB PRO 6 2.780 6.109 -3.455 27 HB3 PRO 6 1HB PRO 6 2.516 5.573 -5.117 28 HG2 PRO 6 2HG PRO 6 0.961 7.438 -4.003 29 HG3 PRO 6 1HG PRO 6 0.300 6.231 -5.120 30 HD2 PRO 6 2HD PRO 6 0.127 6.351 -2.137 31 HD3 PRO 6 1HD PRO 6 -1.098 5.845 -3.319 32 H ARG 7 H ARG 7 1.935 4.715 -1.172 33 HA ARG 7 HA ARG 7 4.627 3.766 -0.802 34 HB2 ARG 7 2HB ARG 7 4.082 5.660 0.444 35 HB3 ARG 7 1HB ARG 7 2.518 5.043 0.903 36 HG2 ARG 7 2HG ARG 7 4.939 3.662 1.935 37 HG3 ARG 7 1HG ARG 7 4.489 5.221 2.627 38 HD2 ARG 7 2HD ARG 7 2.960 2.640 2.631 39 HD3 ARG 7 1HD ARG 7 3.393 3.674 3.992 40 HE ARG 7 HE ARG 7 1.306 4.312 1.985 41 HH11 ARG 7 1HH1 ARG 7 2.608 4.564 5.237 42 HH12 ARG 7 2HH1 ARG 7 1.272 5.488 5.834 43 HH21 ARG 7 1HH2 ARG 7 -0.453 5.513 2.755 44 HH22 ARG 7 2HH2 ARG 7 -0.477 6.030 4.420 45 H CYS 8 H CYS 8 1.400 2.791 0.231 46 HA CYS 8 HA CYS 8 2.455 0.358 1.454 47 HB2 CYS 8 2HB CYS 8 0.590 1.816 2.447 48 HB3 CYS 8 1HB CYS 8 -0.449 1.103 1.219 49 H ALA 9 H ALA 9 2.204 1.013 -1.511 50 HA ALA 9 HA ALA 9 0.395 -0.648 -2.799 51 HB1 ALA 9 1HB ALA 9 3.059 -0.403 -4.049 52 HB2 ALA 9 2HB ALA 9 2.229 1.104 -3.652 53 HB3 ALA 9 3HB ALA 9 1.455 -0.077 -4.710 54 H TRP 10 H TRP 10 3.534 -1.429 -1.425 55 HA TRP 10 HA TRP 10 3.863 -3.953 -2.583 56 HB2 TRP 10 2HB TRP 10 5.453 -4.395 -0.755 57 HB3 TRP 10 1HB TRP 10 5.701 -2.806 -1.467 58 HD1 TRP 10 HD TRP 10 5.177 -0.681 0.058 59 HE1 TRP 10 1HE TRP 10 4.901 -0.406 2.599 60 HE3 TRP 10 3HE TRP 10 4.592 -5.593 1.353 61 HZ2 TRP 10 2HZ TRP 10 4.503 -2.049 4.859 62 HZ3 TRP 10 3HZ TRP 10 4.278 -6.155 3.728 63 HH2 TRP 10 HH TRP 10 4.236 -4.419 5.444 64 H ARG 11 H ARG 11 1.921 -2.879 0.005 65 HA ARG 11 HA ARG 11 1.218 -5.634 0.729 66 HB2 ARG 11 2HB ARG 11 1.973 -3.996 2.512 67 HB3 ARG 11 1HB ARG 11 0.476 -3.119 2.227 68 HG2 ARG 11 2HG ARG 11 -0.819 -5.054 2.894 69 HG3 ARG 11 1HG ARG 11 0.659 -5.991 3.108 70 HD2 ARG 11 2HD ARG 11 -0.214 -5.175 5.243 71 HD3 ARG 11 1HD ARG 11 1.373 -4.496 4.886 72 HE ARG 11 HE ARG 11 -0.474 -2.675 3.938 73 HH11 ARG 11 1HH1 ARG 11 0.363 -4.087 7.024 74 HH12 ARG 11 2HH1 ARG 11 -0.126 -2.702 7.942 75 HH21 ARG 11 1HH2 ARG 11 -1.120 -0.838 5.130 76 HH22 ARG 11 2HH2 ARG 11 -0.980 -0.847 6.861 77 H CYS 12 H CYS 12 0.187 -5.087 -1.644 78 HA CYS 12 HA CYS 12 -2.223 -3.687 -1.791 79 HB2 CYS 12 2HB CYS 12 -1.109 -5.984 -3.367 80 HB3 CYS 12 1HB CYS 12 -2.746 -5.416 -3.669 81 HN1 NH2 13 1H CYS 12 -1.617 -6.976 -0.665 82 HN2 NH2 13 2H CYS 12 -3.271 -7.478 -0.648 Start of MODEL 5 1 H1 GLY 1 1HT GLY 1 -6.127 3.575 -0.468 2 H2 GLY 1 2HT GLY 1 -7.114 3.742 0.897 3 H3 GLY 1 3HT GLY 1 -7.760 3.131 -0.542 4 HA2 GLY 1 1HA GLY 1 -6.754 1.658 1.540 5 HA3 GLY 1 2HA GLY 1 -7.146 1.063 -0.071 6 H CYS 2 H CYS 2 -5.030 0.029 1.575 7 HA CYS 2 HA CYS 2 -2.552 1.125 0.977 8 HB2 CYS 2 2HB CYS 2 -3.522 -1.506 1.937 9 HB3 CYS 2 1HB CYS 2 -1.867 -1.395 1.371 10 H ABA 3 H ABA 3 -4.474 -1.207 -0.824 11 HA ABA 3 HA ABA 3 -2.434 -1.848 -2.690 12 HB3 ABA 3 1HB ABA 3 -5.421 -1.952 -3.169 13 HB2 ABA 3 2HB ABA 3 -4.502 -3.225 -2.369 14 HG1 ABA 3 2HG ABA 3 -3.694 -4.022 -4.298 15 HG2 ABA 3 1HG ABA 3 -3.445 -2.414 -4.979 16 H SER 4 H SER 4 -4.931 0.593 -2.528 17 HA SER 4 HA SER 4 -4.152 1.773 -5.058 18 HB2 SER 4 2HB SER 4 -6.013 3.427 -3.817 19 HB3 SER 4 1HB SER 4 -6.368 2.188 -5.019 20 HG SER 4 HG SER 4 -7.391 1.162 -3.511 21 H ASP 5 H ASP 5 -2.118 1.725 -3.214 22 HA ASP 5 HA ASP 5 -1.611 4.559 -2.783 23 HB2 ASP 5 2HB ASP 5 -2.659 3.652 -0.674 24 HB3 ASP 5 1HB ASP 5 -1.317 2.520 -0.556 25 HA PRO 6 HA PRO 6 2.159 2.891 -4.543 26 HB2 PRO 6 2HB PRO 6 3.655 5.179 -4.264 27 HB3 PRO 6 1HB PRO 6 2.526 4.888 -5.590 28 HG2 PRO 6 2HG PRO 6 2.141 6.471 -3.083 29 HG3 PRO 6 1HG PRO 6 1.618 6.844 -4.736 30 HD2 PRO 6 2HD PRO 6 -0.086 5.884 -2.889 31 HD3 PRO 6 1HD PRO 6 -0.222 5.448 -4.605 32 H ARG 7 H ARG 7 1.956 4.487 -1.458 33 HA ARG 7 HA ARG 7 4.571 3.700 -0.554 34 HB2 ARG 7 2HB ARG 7 3.940 5.623 0.481 35 HB3 ARG 7 1HB ARG 7 2.245 5.209 0.476 36 HG2 ARG 7 2HG ARG 7 2.864 3.517 2.306 37 HG3 ARG 7 1HG ARG 7 4.364 4.441 2.443 38 HD2 ARG 7 2HD ARG 7 2.549 5.159 4.012 39 HD3 ARG 7 1HD ARG 7 3.174 6.439 2.973 40 HE ARG 7 HE ARG 7 0.956 5.279 1.698 41 HH11 ARG 7 1HH1 ARG 7 1.668 7.192 4.545 42 HH12 ARG 7 2HH1 ARG 7 0.131 7.988 4.552 43 HH21 ARG 7 1HH2 ARG 7 -1.063 6.311 1.685 44 HH22 ARG 7 2HH2 ARG 7 -1.434 7.482 2.922 45 H CYS 8 H CYS 8 1.243 2.779 0.232 46 HA CYS 8 HA CYS 8 2.231 0.495 1.780 47 HB2 CYS 8 2HB CYS 8 0.364 2.086 2.546 48 HB3 CYS 8 1HB CYS 8 -0.651 1.245 1.378 49 H ALA 9 H ALA 9 2.141 0.788 -1.233 50 HA ALA 9 HA ALA 9 0.332 -0.904 -2.454 51 HB1 ALA 9 1HB ALA 9 1.736 0.458 -3.794 52 HB2 ALA 9 2HB ALA 9 2.102 -1.218 -4.205 53 HB3 ALA 9 3HB ALA 9 3.193 -0.306 -3.161 54 H TRP 10 H TRP 10 3.356 -1.751 -0.851 55 HA TRP 10 HA TRP 10 3.541 -4.413 -1.660 56 HB2 TRP 10 2HB TRP 10 4.942 -4.702 0.403 57 HB3 TRP 10 1HB TRP 10 5.445 -3.410 -0.676 58 HD1 TRP 10 HD TRP 10 4.788 -0.856 0.160 59 HE1 TRP 10 1HE TRP 10 4.666 0.092 2.544 60 HE3 TRP 10 3HE TRP 10 4.460 -5.246 2.758 61 HZ2 TRP 10 2HZ TRP 10 4.470 -0.890 5.188 62 HZ3 TRP 10 3HZ TRP 10 4.320 -5.154 5.213 63 HH2 TRP 10 HH TRP 10 4.327 -3.021 6.402 64 H ARG 11 H ARG 11 1.312 -3.015 0.398 65 HA ARG 11 HA ARG 11 0.778 -5.428 1.907 66 HB2 ARG 11 2HB ARG 11 -0.393 -2.673 1.941 67 HB3 ARG 11 1HB ARG 11 -1.219 -4.004 2.738 68 HG2 ARG 11 2HG ARG 11 1.612 -3.152 3.317 69 HG3 ARG 11 1HG ARG 11 0.199 -2.673 4.259 70 HD2 ARG 11 2HD ARG 11 1.168 -4.493 5.417 71 HD3 ARG 11 1HD ARG 11 -0.254 -5.138 4.598 72 HE ARG 11 HE ARG 11 2.110 -5.447 3.028 73 HH11 ARG 11 1HH1 ARG 11 0.354 -6.810 5.728 74 HH12 ARG 11 2HH1 ARG 11 1.010 -8.401 5.522 75 HH21 ARG 11 1HH2 ARG 11 2.974 -7.541 2.735 76 HH22 ARG 11 2HH2 ARG 11 2.511 -8.819 3.812 77 H CYS 12 H CYS 12 -0.099 -4.253 -1.121 78 HA CYS 12 HA CYS 12 -2.758 -5.385 -1.149 79 HB2 CYS 12 2HB CYS 12 -2.072 -3.429 -2.581 80 HB3 CYS 12 1HB CYS 12 -1.089 -4.542 -3.528 81 HN1 NH2 13 1H CYS 12 -2.063 -7.551 -0.388 82 HN2 NH2 13 2H CYS 12 -1.977 -8.660 -1.712 Start of MODEL 6 1 H1 GLY 1 1HT GLY 1 -5.111 5.230 -0.252 2 H2 GLY 1 2HT GLY 1 -3.749 4.951 0.716 3 H3 GLY 1 3HT GLY 1 -5.133 5.672 1.380 4 HA2 GLY 1 1HA GLY 1 -5.941 3.699 1.943 5 HA3 GLY 1 2HA GLY 1 -5.932 3.245 0.242 6 H CYS 2 H CYS 2 -4.857 1.398 -0.093 7 HA CYS 2 HA CYS 2 -2.229 1.115 1.042 8 HB2 CYS 2 2HB CYS 2 -3.679 0.018 2.716 9 HB3 CYS 2 1HB CYS 2 -4.245 -1.082 1.462 10 H ABA 3 H ABA 3 -4.511 -1.081 -0.600 11 HA ABA 3 HA ABA 3 -2.494 -2.008 -2.372 12 HB3 ABA 3 1HB ABA 3 -5.484 -2.111 -2.846 13 HB2 ABA 3 2HB ABA 3 -4.604 -3.278 -1.862 14 HG1 ABA 3 2HG ABA 3 -3.874 -4.391 -3.647 15 HG2 ABA 3 1HG ABA 3 -3.455 -2.912 -4.513 16 H SER 4 H SER 4 -5.055 0.383 -2.591 17 HA SER 4 HA SER 4 -4.111 1.346 -5.164 18 HB2 SER 4 2HB SER 4 -6.118 3.019 -4.400 19 HB3 SER 4 1HB SER 4 -6.391 1.513 -5.276 20 HG SER 4 HG SER 4 -7.696 1.410 -3.514 21 H ASP 5 H ASP 5 -2.204 1.544 -3.302 22 HA ASP 5 HA ASP 5 -1.886 4.417 -2.895 23 HB2 ASP 5 2HB ASP 5 -2.955 3.323 -0.829 24 HB3 ASP 5 1HB ASP 5 -1.444 2.444 -0.642 25 HA PRO 6 HA PRO 6 2.045 2.972 -4.515 26 HB2 PRO 6 2HB PRO 6 2.997 5.632 -3.624 27 HB3 PRO 6 1HB PRO 6 3.056 4.894 -5.228 28 HG2 PRO 6 2HG PRO 6 1.341 6.868 -4.683 29 HG3 PRO 6 1HG PRO 6 0.886 5.520 -5.742 30 HD2 PRO 6 2HD PRO 6 0.165 6.010 -2.878 31 HD3 PRO 6 1HD PRO 6 -0.835 5.371 -4.199 32 H ARG 7 H ARG 7 1.672 4.500 -1.394 33 HA ARG 7 HA ARG 7 4.238 3.737 -0.378 34 HB2 ARG 7 2HB ARG 7 3.180 5.713 0.429 35 HB3 ARG 7 1HB ARG 7 1.731 4.843 0.850 36 HG2 ARG 7 2HG ARG 7 4.228 4.031 2.214 37 HG3 ARG 7 1HG ARG 7 3.532 5.593 2.649 38 HD2 ARG 7 2HD ARG 7 2.301 2.860 2.880 39 HD3 ARG 7 1HD ARG 7 2.585 4.046 4.154 40 HE ARG 7 HE ARG 7 0.843 5.158 2.253 41 HH11 ARG 7 1HH1 ARG 7 0.877 2.715 4.752 42 HH12 ARG 7 2HH1 ARG 7 -0.838 2.751 4.984 43 HH21 ARG 7 1HH2 ARG 7 -1.400 5.194 2.515 44 HH22 ARG 7 2HH2 ARG 7 -2.142 4.162 3.698 45 H CYS 8 H CYS 8 0.947 2.534 -0.030 46 HA CYS 8 HA CYS 8 1.917 0.293 1.602 47 HB2 CYS 8 2HB CYS 8 -0.141 1.798 2.140 48 HB3 CYS 8 1HB CYS 8 -0.959 0.822 0.932 49 H ALA 9 H ALA 9 1.998 0.765 -1.434 50 HA ALA 9 HA ALA 9 0.408 -1.055 -2.792 51 HB1 ALA 9 1HB ALA 9 1.884 -0.834 -4.621 52 HB2 ALA 9 2HB ALA 9 3.241 -0.426 -3.570 53 HB3 ALA 9 3HB ALA 9 1.910 0.713 -3.774 54 H TRP 10 H TRP 10 3.617 -1.583 -1.385 55 HA TRP 10 HA TRP 10 3.956 -4.214 -2.265 56 HB2 TRP 10 2HB TRP 10 5.651 -4.385 -0.448 57 HB3 TRP 10 1HB TRP 10 5.844 -2.961 -1.461 58 HD1 TRP 10 HD TRP 10 5.188 -0.580 -0.353 59 HE1 TRP 10 1HE TRP 10 5.134 0.179 2.099 60 HE3 TRP 10 3HE TRP 10 5.215 -5.164 1.912 61 HZ2 TRP 10 2HZ TRP 10 5.127 -1.007 4.664 62 HZ3 TRP 10 3HZ TRP 10 5.192 -5.263 4.370 63 HH2 TRP 10 HH TRP 10 5.150 -3.227 5.716 64 H ARG 11 H ARG 11 2.114 -2.930 0.288 65 HA ARG 11 HA ARG 11 1.870 -5.313 1.822 66 HB2 ARG 11 2HB ARG 11 0.695 -2.618 1.881 67 HB3 ARG 11 1HB ARG 11 -0.330 -3.894 2.525 68 HG2 ARG 11 2HG ARG 11 2.458 -3.210 3.431 69 HG3 ARG 11 1HG ARG 11 0.953 -2.888 4.298 70 HD2 ARG 11 2HD ARG 11 2.201 -5.559 3.679 71 HD3 ARG 11 1HD ARG 11 1.919 -4.840 5.263 72 HE ARG 11 HE ARG 11 0.070 -6.354 3.710 73 HH11 ARG 11 1HH1 ARG 11 0.276 -3.753 6.046 74 HH12 ARG 11 2HH1 ARG 11 -1.358 -3.934 6.587 75 HH21 ARG 11 1HH2 ARG 11 -2.087 -6.594 4.414 76 HH22 ARG 11 2HH2 ARG 11 -2.708 -5.558 5.655 77 H CYS 12 H CYS 12 0.249 -4.073 -0.958 78 HA CYS 12 HA CYS 12 -2.048 -5.800 -0.684 79 HB2 CYS 12 2HB CYS 12 -2.115 -3.572 -1.859 80 HB3 CYS 12 1HB CYS 12 -1.153 -4.286 -3.147 81 HN1 NH2 13 1H CYS 12 0.907 -7.183 -3.103 82 HN2 NH2 13 2H CYS 12 1.146 -6.414 -1.576 Start of MODEL 7 1 H1 GLY 1 1HT GLY 1 -7.039 3.049 -1.970 2 H2 GLY 1 2HT GLY 1 -6.083 4.194 -1.171 3 H3 GLY 1 3HT GLY 1 -7.765 4.216 -0.976 4 HA2 GLY 1 1HA GLY 1 -7.125 3.201 0.967 5 HA3 GLY 1 2HA GLY 1 -7.429 1.820 -0.083 6 H CYS 2 H CYS 2 -5.917 0.485 1.036 7 HA CYS 2 HA CYS 2 -3.209 1.353 1.342 8 HB2 CYS 2 2HB CYS 2 -3.914 -0.208 2.965 9 HB3 CYS 2 1HB CYS 2 -4.570 -1.296 1.747 10 H ABA 3 H ABA 3 -4.758 -1.072 -0.735 11 HA ABA 3 HA ABA 3 -2.408 -1.597 -2.229 12 HB3 ABA 3 1HB ABA 3 -5.228 -1.990 -3.239 13 HB2 ABA 3 2HB ABA 3 -4.451 -3.098 -2.111 14 HG1 ABA 3 2HG ABA 3 -4.286 -3.062 -4.925 15 HG2 ABA 3 1HG ABA 3 -3.482 -4.150 -3.794 16 H SER 4 H SER 4 -4.994 0.718 -2.508 17 HA SER 4 HA SER 4 -4.028 1.733 -5.043 18 HB2 SER 4 2HB SER 4 -5.964 3.474 -4.112 19 HB3 SER 4 1HB SER 4 -6.254 2.107 -5.186 20 HG SER 4 HG SER 4 -7.292 1.159 -3.634 21 H ASP 5 H ASP 5 -2.087 1.833 -3.223 22 HA ASP 5 HA ASP 5 -1.609 4.679 -2.858 23 HB2 ASP 5 2HB ASP 5 -2.633 3.959 -0.720 24 HB3 ASP 5 1HB ASP 5 -1.436 2.674 -0.588 25 HA PRO 6 HA PRO 6 2.259 3.104 -4.431 26 HB2 PRO 6 2HB PRO 6 3.830 5.259 -3.759 27 HB3 PRO 6 1HB PRO 6 2.800 5.185 -5.192 28 HG2 PRO 6 2HG PRO 6 2.278 6.479 -2.547 29 HG3 PRO 6 1HG PRO 6 1.907 7.070 -4.177 30 HD2 PRO 6 2HD PRO 6 0.019 5.988 -2.597 31 HD3 PRO 6 1HD PRO 6 0.011 5.755 -4.358 32 H ARG 7 H ARG 7 1.952 4.367 -1.187 33 HA ARG 7 HA ARG 7 4.439 3.272 -0.246 34 HB2 ARG 7 2HB ARG 7 4.002 5.059 1.029 35 HB3 ARG 7 1HB ARG 7 2.285 4.988 0.733 36 HG2 ARG 7 2HG ARG 7 2.331 3.017 2.417 37 HG3 ARG 7 1HG ARG 7 3.888 3.703 2.898 38 HD2 ARG 7 2HD ARG 7 1.902 4.538 4.203 39 HD3 ARG 7 1HD ARG 7 2.891 5.792 3.453 40 HE ARG 7 HE ARG 7 0.797 5.025 1.700 41 HH11 ARG 7 1HH1 ARG 7 1.288 6.798 4.689 42 HH12 ARG 7 2HH1 ARG 7 -0.029 7.884 4.405 43 HH21 ARG 7 1HH2 ARG 7 -0.894 6.458 1.293 44 HH22 ARG 7 2HH2 ARG 7 -1.286 7.686 2.464 45 H CYS 8 H CYS 8 1.015 2.547 0.263 46 HA CYS 8 HA CYS 8 1.686 0.124 1.734 47 HB2 CYS 8 2HB CYS 8 -0.248 1.813 2.212 48 HB3 CYS 8 1HB CYS 8 -1.102 0.926 0.958 49 H ALA 9 H ALA 9 1.868 0.676 -1.321 50 HA ALA 9 HA ALA 9 0.204 -1.102 -2.691 51 HB1 ALA 9 1HB ALA 9 2.430 0.548 -3.310 52 HB2 ALA 9 2HB ALA 9 1.228 -0.143 -4.400 53 HB3 ALA 9 3HB ALA 9 2.697 -1.043 -4.024 54 H TRP 10 H TRP 10 3.379 -1.671 -1.225 55 HA TRP 10 HA TRP 10 3.755 -4.258 -2.232 56 HB2 TRP 10 2HB TRP 10 5.478 -4.510 -0.536 57 HB3 TRP 10 1HB TRP 10 5.578 -2.925 -1.287 58 HD1 TRP 10 HD TRP 10 4.715 -0.824 0.231 59 HE1 TRP 10 1HE TRP 10 4.722 -0.510 2.780 60 HE3 TRP 10 3HE TRP 10 5.275 -5.704 1.643 61 HZ2 TRP 10 2HZ TRP 10 4.958 -2.118 5.093 62 HZ3 TRP 10 3HZ TRP 10 5.394 -6.231 4.043 63 HH2 TRP 10 HH TRP 10 5.238 -4.474 5.732 64 H ARG 11 H ARG 11 1.806 -3.127 0.294 65 HA ARG 11 HA ARG 11 1.622 -5.482 1.832 66 HB2 ARG 11 2HB ARG 11 -0.183 -3.102 1.563 67 HB3 ARG 11 1HB ARG 11 -0.588 -4.458 2.607 68 HG2 ARG 11 2HG ARG 11 1.885 -2.751 2.819 69 HG3 ARG 11 1HG ARG 11 0.458 -2.649 3.855 70 HD2 ARG 11 2HD ARG 11 2.291 -5.026 3.567 71 HD3 ARG 11 1HD ARG 11 2.226 -3.923 4.941 72 HE ARG 11 HE ARG 11 -0.330 -4.932 4.624 73 HH11 ARG 11 1HH1 ARG 11 2.855 -6.207 5.294 74 HH12 ARG 11 2HH1 ARG 11 2.274 -7.535 6.240 75 HH21 ARG 11 1HH2 ARG 11 -1.116 -6.685 5.874 76 HH22 ARG 11 2HH2 ARG 11 0.002 -7.809 6.572 77 H CYS 12 H CYS 12 -0.441 -4.217 -0.733 78 HA CYS 12 HA CYS 12 -2.060 -6.610 -0.704 79 HB2 CYS 12 2HB CYS 12 -3.363 -5.591 -2.459 80 HB3 CYS 12 1HB CYS 12 -3.066 -4.401 -1.201 81 HN1 NH2 13 1H CYS 12 0.705 -5.505 -2.838 82 HN2 NH2 13 2H CYS 12 1.104 -7.153 -2.502 Start of MODEL 8 1 H1 GLY 1 1HT GLY 1 -8.298 2.198 -0.633 2 H2 GLY 1 2HT GLY 1 -6.825 2.948 -0.269 3 H3 GLY 1 3HT GLY 1 -7.926 2.599 0.969 4 HA2 GLY 1 1HA GLY 1 -7.095 0.578 1.251 5 HA3 GLY 1 2HA GLY 1 -7.312 0.237 -0.462 6 H CYS 2 H CYS 2 -5.071 -0.486 1.340 7 HA CYS 2 HA CYS 2 -2.859 1.142 0.872 8 HB2 CYS 2 2HB CYS 2 -3.313 -1.620 1.820 9 HB3 CYS 2 1HB CYS 2 -1.704 -1.239 1.237 10 H ABA 3 H ABA 3 -4.282 -1.383 -1.077 11 HA ABA 3 HA ABA 3 -2.091 -1.744 -2.829 12 HB3 ABA 3 1HB ABA 3 -5.021 -2.158 -3.436 13 HB2 ABA 3 2HB ABA 3 -3.989 -3.337 -2.643 14 HG1 ABA 3 2HG ABA 3 -3.387 -2.254 -5.372 15 HG2 ABA 3 1HG ABA 3 -4.405 -3.669 -5.105 16 H SER 4 H SER 4 -4.519 0.693 -2.576 17 HA SER 4 HA SER 4 -4.105 1.757 -5.221 18 HB2 SER 4 2HB SER 4 -5.560 3.205 -3.050 19 HB3 SER 4 1HB SER 4 -5.955 3.045 -4.753 20 HG SER 4 HG SER 4 -6.775 1.049 -4.410 21 H ASP 5 H ASP 5 -2.789 2.007 -2.109 22 HA ASP 5 HA ASP 5 -1.714 4.689 -2.429 23 HB2 ASP 5 2HB ASP 5 -2.579 3.794 -0.229 24 HB3 ASP 5 1HB ASP 5 -1.235 2.658 -0.231 25 HA PRO 6 HA PRO 6 1.843 2.978 -4.566 26 HB2 PRO 6 2HB PRO 6 3.035 5.610 -3.909 27 HB3 PRO 6 1HB PRO 6 2.824 4.831 -5.479 28 HG2 PRO 6 2HG PRO 6 1.299 6.899 -4.761 29 HG3 PRO 6 1HG PRO 6 0.628 5.544 -5.688 30 HD2 PRO 6 2HD PRO 6 0.381 6.148 -2.765 31 HD3 PRO 6 1HD PRO 6 -0.845 5.539 -3.898 32 H ARG 7 H ARG 7 1.949 4.556 -1.466 33 HA ARG 7 HA ARG 7 4.595 3.656 -0.777 34 HB2 ARG 7 2HB ARG 7 4.127 5.613 0.293 35 HB3 ARG 7 1HB ARG 7 2.423 5.261 0.442 36 HG2 ARG 7 2HG ARG 7 3.142 3.548 2.214 37 HG3 ARG 7 1HG ARG 7 4.681 4.418 2.213 38 HD2 ARG 7 2HD ARG 7 3.053 5.211 3.934 39 HD3 ARG 7 1HD ARG 7 3.604 6.464 2.822 40 HE ARG 7 HE ARG 7 1.245 5.360 1.782 41 HH11 ARG 7 1HH1 ARG 7 2.278 7.263 4.537 42 HH12 ARG 7 2HH1 ARG 7 0.764 8.085 4.701 43 HH21 ARG 7 1HH2 ARG 7 -0.748 6.431 1.974 44 HH22 ARG 7 2HH2 ARG 7 -0.967 7.609 3.242 45 H CYS 8 H CYS 8 1.298 2.902 0.279 46 HA CYS 8 HA CYS 8 2.256 0.598 1.793 47 HB2 CYS 8 2HB CYS 8 0.442 2.201 2.595 48 HB3 CYS 8 1HB CYS 8 -0.607 1.439 1.406 49 H ALA 9 H ALA 9 2.126 0.864 -1.224 50 HA ALA 9 HA ALA 9 0.275 -0.836 -2.383 51 HB1 ALA 9 1HB ALA 9 3.105 -0.201 -3.169 52 HB2 ALA 9 2HB ALA 9 1.611 0.497 -3.797 53 HB3 ALA 9 3HB ALA 9 2.027 -1.177 -4.167 54 H TRP 10 H TRP 10 3.231 -1.640 -0.684 55 HA TRP 10 HA TRP 10 3.450 -4.319 -1.503 56 HB2 TRP 10 2HB TRP 10 4.854 -4.601 0.519 57 HB3 TRP 10 1HB TRP 10 5.330 -3.247 -0.490 58 HD1 TRP 10 HD TRP 10 4.546 -0.751 0.476 59 HE1 TRP 10 1HE TRP 10 4.427 0.060 2.913 60 HE3 TRP 10 3HE TRP 10 4.456 -5.284 2.833 61 HZ2 TRP 10 2HZ TRP 10 4.323 -1.072 5.498 62 HZ3 TRP 10 3HZ TRP 10 4.360 -5.334 5.291 63 HH2 TRP 10 HH TRP 10 4.295 -3.272 6.596 64 H ARG 11 H ARG 11 1.197 -2.857 0.449 65 HA ARG 11 HA ARG 11 0.531 -5.328 1.868 66 HB2 ARG 11 2HB ARG 11 -0.353 -2.481 2.238 67 HB3 ARG 11 1HB ARG 11 -1.199 -3.815 3.006 68 HG2 ARG 11 2HG ARG 11 1.723 -3.180 3.377 69 HG3 ARG 11 1HG ARG 11 0.431 -2.726 4.489 70 HD2 ARG 11 2HD ARG 11 1.407 -4.689 5.377 71 HD3 ARG 11 1HD ARG 11 -0.125 -5.181 4.658 72 HE ARG 11 HE ARG 11 1.995 -5.476 2.796 73 HH11 ARG 11 1HH1 ARG 11 0.659 -6.947 5.672 74 HH12 ARG 11 2HH1 ARG 11 1.234 -8.534 5.289 75 HH21 ARG 11 1HH2 ARG 11 2.751 -7.559 2.267 76 HH22 ARG 11 2HH2 ARG 11 2.434 -8.885 3.338 77 H CYS 12 H CYS 12 0.033 -4.672 -1.072 78 HA CYS 12 HA CYS 12 -2.850 -4.662 -1.249 79 HB2 CYS 12 2HB CYS 12 -1.498 -3.564 -2.993 80 HB3 CYS 12 1HB CYS 12 -0.781 -5.110 -3.410 81 HN1 NH2 13 1H CYS 12 -3.806 -7.625 -1.016 82 HN2 NH2 13 2H CYS 12 -2.791 -6.987 0.227 Start of MODEL 9 1 H1 GLY 1 1HT GLY 1 -7.893 2.450 -0.332 2 H2 GLY 1 2HT GLY 1 -6.318 3.049 -0.183 3 H3 GLY 1 3HT GLY 1 -7.340 3.011 1.166 4 HA2 GLY 1 1HA GLY 1 -6.750 0.945 1.669 5 HA3 GLY 1 2HA GLY 1 -7.104 0.423 0.025 6 H CYS 2 H CYS 2 -4.914 -0.611 1.466 7 HA CYS 2 HA CYS 2 -2.525 0.748 1.005 8 HB2 CYS 2 2HB CYS 2 -3.281 -2.043 1.663 9 HB3 CYS 2 1HB CYS 2 -1.650 -1.745 1.096 10 H ABA 3 H ABA 3 -4.320 -1.491 -1.019 11 HA ABA 3 HA ABA 3 -2.301 -1.819 -2.976 12 HB3 ABA 3 1HB ABA 3 -5.289 -1.985 -3.425 13 HB2 ABA 3 2HB ABA 3 -4.319 -3.297 -2.762 14 HG1 ABA 3 2HG ABA 3 -2.919 -2.967 -4.942 15 HG2 ABA 3 1HG ABA 3 -4.422 -3.890 -4.968 16 H SER 4 H SER 4 -4.856 0.519 -2.480 17 HA SER 4 HA SER 4 -4.200 1.981 -4.896 18 HB2 SER 4 2HB SER 4 -6.031 3.455 -3.391 19 HB3 SER 4 1HB SER 4 -6.411 2.371 -4.729 20 HG SER 4 HG SER 4 -7.325 1.095 -3.351 21 H ASP 5 H ASP 5 -2.095 1.773 -3.132 22 HA ASP 5 HA ASP 5 -1.581 4.559 -2.460 23 HB2 ASP 5 2HB ASP 5 -2.497 3.627 -0.368 24 HB3 ASP 5 1HB ASP 5 -1.359 2.288 -0.456 25 HA PRO 6 HA PRO 6 2.149 3.005 -4.441 26 HB2 PRO 6 2HB PRO 6 3.619 5.299 -4.096 27 HB3 PRO 6 1HB PRO 6 2.464 5.055 -5.410 28 HG2 PRO 6 2HG PRO 6 2.116 6.522 -2.827 29 HG3 PRO 6 1HG PRO 6 1.555 6.962 -4.451 30 HD2 PRO 6 2HD PRO 6 -0.096 5.894 -2.607 31 HD3 PRO 6 1HD PRO 6 -0.269 5.544 -4.340 32 H ARG 7 H ARG 7 1.866 4.398 -1.281 33 HA ARG 7 HA ARG 7 4.509 3.697 -0.376 34 HB2 ARG 7 2HB ARG 7 3.512 5.587 0.620 35 HB3 ARG 7 1HB ARG 7 2.007 4.746 0.914 36 HG2 ARG 7 2HG ARG 7 3.342 3.283 2.526 37 HG3 ARG 7 1HG ARG 7 4.596 4.522 2.402 38 HD2 ARG 7 2HD ARG 7 3.018 4.829 4.322 39 HD3 ARG 7 1HD ARG 7 3.115 6.207 3.223 40 HE ARG 7 HE ARG 7 1.020 4.545 2.368 41 HH11 ARG 7 1HH1 ARG 7 1.775 6.635 5.083 42 HH12 ARG 7 2HH1 ARG 7 0.118 7.035 5.384 43 HH21 ARG 7 1HH2 ARG 7 -1.110 5.058 2.734 44 HH22 ARG 7 2HH2 ARG 7 -1.547 6.129 4.035 45 H CYS 8 H CYS 8 1.226 2.520 0.276 46 HA CYS 8 HA CYS 8 2.336 0.173 1.635 47 HB2 CYS 8 2HB CYS 8 0.432 1.639 2.564 48 HB3 CYS 8 1HB CYS 8 -0.579 0.850 1.360 49 H ALA 9 H ALA 9 2.167 0.739 -1.328 50 HA ALA 9 HA ALA 9 0.380 -0.869 -2.677 51 HB1 ALA 9 1HB ALA 9 3.230 -0.484 -3.546 52 HB2 ALA 9 2HB ALA 9 2.006 0.780 -3.655 53 HB3 ALA 9 3HB ALA 9 1.806 -0.722 -4.557 54 H TRP 10 H TRP 10 3.458 -1.807 -1.232 55 HA TRP 10 HA TRP 10 3.717 -4.337 -2.337 56 HB2 TRP 10 2HB TRP 10 5.087 -4.845 -0.270 57 HB3 TRP 10 1HB TRP 10 5.587 -3.447 -1.212 58 HD1 TRP 10 HD TRP 10 5.064 -1.010 -0.134 59 HE1 TRP 10 1HE TRP 10 4.813 -0.283 2.317 60 HE3 TRP 10 3HE TRP 10 4.296 -5.596 1.992 61 HZ2 TRP 10 2HZ TRP 10 4.366 -1.496 4.828 62 HZ3 TRP 10 3HZ TRP 10 3.976 -5.726 4.427 63 HH2 TRP 10 HH TRP 10 4.011 -3.717 5.815 64 H ARG 11 H ARG 11 1.553 -3.270 0.039 65 HA ARG 11 HA ARG 11 1.009 -5.788 1.265 66 HB2 ARG 11 2HB ARG 11 -0.406 -3.143 1.223 67 HB3 ARG 11 1HB ARG 11 -1.159 -4.553 1.953 68 HG2 ARG 11 2HG ARG 11 1.600 -3.760 2.760 69 HG3 ARG 11 1HG ARG 11 0.201 -2.904 3.416 70 HD2 ARG 11 2HD ARG 11 -0.724 -5.073 4.162 71 HD3 ARG 11 1HD ARG 11 0.741 -5.866 3.586 72 HE ARG 11 HE ARG 11 1.711 -5.285 5.548 73 HH11 ARG 11 1HH1 ARG 11 -0.802 -2.922 4.904 74 HH12 ARG 11 2HH1 ARG 11 -0.525 -2.040 6.368 75 HH21 ARG 11 1HH2 ARG 11 2.072 -4.118 7.484 76 HH22 ARG 11 2HH2 ARG 11 1.109 -2.725 7.838 77 H CYS 12 H CYS 12 0.026 -4.285 -1.654 78 HA CYS 12 HA CYS 12 -2.379 -5.842 -1.983 79 HB2 CYS 12 2HB CYS 12 -1.931 -3.512 -2.958 80 HB3 CYS 12 1HB CYS 12 -0.936 -4.331 -4.158 81 HN1 NH2 13 1H CYS 12 -0.964 -7.836 -1.512 82 HN2 NH2 13 2H CYS 12 -0.630 -8.722 -2.959 Start of MODEL 10 1 H1 GLY 1 1HT GLY 1 -7.334 1.181 -0.181 2 H2 GLY 1 2HT GLY 1 -8.173 0.538 1.141 3 H3 GLY 1 3HT GLY 1 -8.556 0.037 -0.428 4 HA2 GLY 1 1HA GLY 1 -6.886 -1.264 1.254 5 HA3 GLY 1 2HA GLY 1 -6.942 -1.476 -0.492 6 H CYS 2 H CYS 2 -4.619 -1.755 1.242 7 HA CYS 2 HA CYS 2 -2.981 0.521 1.110 8 HB2 CYS 2 2HB CYS 2 -2.695 -2.280 1.854 9 HB3 CYS 2 1HB CYS 2 -1.242 -1.615 1.125 10 H ABA 3 H ABA 3 -3.609 -2.035 -1.167 11 HA ABA 3 HA ABA 3 -1.428 -1.662 -2.890 12 HB3 ABA 3 1HB ABA 3 -4.212 -2.570 -3.653 13 HB2 ABA 3 2HB ABA 3 -2.987 -3.610 -2.941 14 HG1 ABA 3 2HG ABA 3 -1.721 -3.662 -4.852 15 HG2 ABA 3 1HG ABA 3 -2.364 -2.133 -5.450 16 H SER 4 H SER 4 -4.125 0.342 -2.297 17 HA SER 4 HA SER 4 -4.084 1.679 -4.845 18 HB2 SER 4 2HB SER 4 -5.523 2.494 -2.319 19 HB3 SER 4 1HB SER 4 -5.939 2.872 -3.979 20 HG SER 4 HG SER 4 -6.470 0.713 -4.318 21 H ASP 5 H ASP 5 -2.578 1.881 -1.786 22 HA ASP 5 HA ASP 5 -1.843 4.687 -2.016 23 HB2 ASP 5 2HB ASP 5 -2.448 3.697 0.189 24 HB3 ASP 5 1HB ASP 5 -1.085 2.594 0.044 25 HA PRO 6 HA PRO 6 1.761 3.646 -4.441 26 HB2 PRO 6 2HB PRO 6 2.808 6.196 -3.340 27 HB3 PRO 6 1HB PRO 6 2.629 5.683 -5.021 28 HG2 PRO 6 2HG PRO 6 0.975 7.483 -3.961 29 HG3 PRO 6 1HG PRO 6 0.384 6.255 -5.097 30 HD2 PRO 6 2HD PRO 6 0.127 6.365 -2.118 31 HD3 PRO 6 1HD PRO 6 -1.053 5.832 -3.333 32 H ARG 7 H ARG 7 1.984 4.710 -1.116 33 HA ARG 7 HA ARG 7 4.693 3.797 -0.743 34 HB2 ARG 7 2HB ARG 7 4.339 5.529 0.661 35 HB3 ARG 7 1HB ARG 7 2.621 5.238 0.772 36 HG2 ARG 7 2HG ARG 7 3.305 3.239 2.264 37 HG3 ARG 7 1HG ARG 7 4.842 4.098 2.407 38 HD2 ARG 7 2HD ARG 7 3.195 4.630 4.210 39 HD3 ARG 7 1HD ARG 7 3.761 6.031 3.301 40 HE ARG 7 HE ARG 7 1.412 5.099 2.080 41 HH11 ARG 7 1HH1 ARG 7 2.407 6.569 5.104 42 HH12 ARG 7 2HH1 ARG 7 0.896 7.373 5.359 43 HH21 ARG 7 1HH2 ARG 7 -0.575 6.158 2.391 44 HH22 ARG 7 2HH2 ARG 7 -0.808 7.138 3.815 45 H CYS 8 H CYS 8 1.496 2.825 0.415 46 HA CYS 8 HA CYS 8 2.582 0.364 1.547 47 HB2 CYS 8 2HB CYS 8 0.777 1.856 2.618 48 HB3 CYS 8 1HB CYS 8 -0.322 1.139 1.445 49 H ALA 9 H ALA 9 2.233 1.045 -1.388 50 HA ALA 9 HA ALA 9 0.342 -0.449 -2.693 51 HB1 ALA 9 1HB ALA 9 3.179 -0.044 -3.614 52 HB2 ALA 9 2HB ALA 9 1.879 1.138 -3.769 53 HB3 ALA 9 3HB ALA 9 1.780 -0.400 -4.626 54 H TRP 10 H TRP 10 3.421 -1.609 -1.405 55 HA TRP 10 HA TRP 10 3.455 -4.091 -2.648 56 HB2 TRP 10 2HB TRP 10 4.920 -4.813 -0.752 57 HB3 TRP 10 1HB TRP 10 5.429 -3.339 -1.561 58 HD1 TRP 10 HD TRP 10 4.836 -0.989 -0.186 59 HE1 TRP 10 1HE TRP 10 4.871 -0.562 2.347 60 HE3 TRP 10 3HE TRP 10 4.576 -5.825 1.455 61 HZ2 TRP 10 2HZ TRP 10 4.808 -2.073 4.732 62 HZ3 TRP 10 3HZ TRP 10 4.578 -6.248 3.879 63 HH2 TRP 10 HH TRP 10 4.693 -4.410 5.483 64 H ARG 11 H ARG 11 1.531 -3.011 -0.058 65 HA ARG 11 HA ARG 11 0.768 -5.698 0.748 66 HB2 ARG 11 2HB ARG 11 -0.038 -2.976 1.745 67 HB3 ARG 11 1HB ARG 11 -0.788 -4.458 2.319 68 HG2 ARG 11 2HG ARG 11 1.362 -5.250 3.131 69 HG3 ARG 11 1HG ARG 11 2.139 -3.787 2.521 70 HD2 ARG 11 2HD ARG 11 1.732 -3.581 4.899 71 HD3 ARG 11 1HD ARG 11 0.730 -2.435 4.010 72 HE ARG 11 HE ARG 11 -0.621 -4.900 4.553 73 HH11 ARG 11 1HH1 ARG 11 0.216 -1.763 5.836 74 HH12 ARG 11 2HH1 ARG 11 -1.045 -1.758 7.022 75 HH21 ARG 11 1HH2 ARG 11 -2.304 -4.910 6.118 76 HH22 ARG 11 2HH2 ARG 11 -2.485 -3.556 7.183 77 H CYS 12 H CYS 12 0.072 -5.669 -1.779 78 HA CYS 12 HA CYS 12 -2.600 -4.641 -2.182 79 HB2 CYS 12 2HB CYS 12 -0.834 -6.398 -3.886 80 HB3 CYS 12 1HB CYS 12 -2.468 -5.952 -4.349 81 HN1 NH2 13 1H CYS 12 -2.985 -6.027 -0.045 82 HN2 NH2 13 2H CYS 12 -3.811 -7.512 -0.365 Start of MODEL 11 1 H1 GLY 1 1HT GLY 1 -7.193 1.663 -1.028 2 H2 GLY 1 2HT GLY 1 -6.300 2.905 -0.303 3 H3 GLY 1 3HT GLY 1 -7.816 2.481 0.322 4 HA2 GLY 1 1HA GLY 1 -6.491 1.389 1.806 5 HA3 GLY 1 2HA GLY 1 -6.697 0.141 0.580 6 H CYS 2 H CYS 2 -4.601 -0.683 1.433 7 HA CYS 2 HA CYS 2 -2.264 0.880 1.091 8 HB2 CYS 2 2HB CYS 2 -2.901 -1.879 1.898 9 HB3 CYS 2 1HB CYS 2 -1.312 -1.635 1.194 10 H ABA 3 H ABA 3 -3.806 -1.647 -0.822 11 HA ABA 3 HA ABA 3 -1.803 -1.765 -2.815 12 HB3 ABA 3 1HB ABA 3 -4.743 -2.367 -3.169 13 HB2 ABA 3 2HB ABA 3 -3.590 -3.490 -2.477 14 HG1 ABA 3 2HG ABA 3 -3.012 -2.350 -5.151 15 HG2 ABA 3 1HG ABA 3 -2.603 -3.928 -4.475 16 H SER 4 H SER 4 -4.604 0.243 -2.299 17 HA SER 4 HA SER 4 -4.240 1.684 -4.790 18 HB2 SER 4 2HB SER 4 -6.172 2.961 -3.194 19 HB3 SER 4 1HB SER 4 -6.465 1.866 -4.542 20 HG SER 4 HG SER 4 -7.009 0.335 -3.200 21 H ASP 5 H ASP 5 -2.065 1.771 -3.104 22 HA ASP 5 HA ASP 5 -1.826 4.615 -2.529 23 HB2 ASP 5 2HB ASP 5 -2.590 3.521 -0.396 24 HB3 ASP 5 1HB ASP 5 -1.179 2.475 -0.471 25 HA PRO 6 HA PRO 6 1.943 3.463 -4.664 26 HB2 PRO 6 2HB PRO 6 2.909 6.117 -3.805 27 HB3 PRO 6 1HB PRO 6 2.710 5.466 -5.435 28 HG2 PRO 6 2HG PRO 6 1.059 7.345 -4.467 29 HG3 PRO 6 1HG PRO 6 0.479 6.060 -5.543 30 HD2 PRO 6 2HD PRO 6 0.222 6.306 -2.570 31 HD3 PRO 6 1HD PRO 6 -0.969 5.742 -3.760 32 H ARG 7 H ARG 7 1.869 4.797 -1.452 33 HA ARG 7 HA ARG 7 4.586 4.134 -0.785 34 HB2 ARG 7 2HB ARG 7 3.677 6.034 0.243 35 HB3 ARG 7 1HB ARG 7 2.200 5.221 0.661 36 HG2 ARG 7 2HG ARG 7 4.742 4.325 1.922 37 HG3 ARG 7 1HG ARG 7 3.989 5.820 2.473 38 HD2 ARG 7 2HD ARG 7 2.927 3.014 2.596 39 HD3 ARG 7 1HD ARG 7 3.146 4.167 3.907 40 HE ARG 7 HE ARG 7 1.196 4.972 1.925 41 HH11 ARG 7 1HH1 ARG 7 1.719 3.263 4.934 42 HH12 ARG 7 2HH1 ARG 7 0.049 3.293 5.386 43 HH21 ARG 7 1HH2 ARG 7 -0.997 4.998 2.477 44 HH22 ARG 7 2HH2 ARG 7 -1.504 4.297 3.989 45 H CYS 8 H CYS 8 1.385 2.859 0.017 46 HA CYS 8 HA CYS 8 2.655 0.575 1.362 47 HB2 CYS 8 2HB CYS 8 0.725 1.967 2.367 48 HB3 CYS 8 1HB CYS 8 -0.297 1.088 1.236 49 H ALA 9 H ALA 9 2.311 1.074 -1.602 50 HA ALA 9 HA ALA 9 0.514 -0.622 -2.819 51 HB1 ALA 9 1HB ALA 9 1.533 0.011 -4.695 52 HB2 ALA 9 2HB ALA 9 3.082 -0.652 -4.174 53 HB3 ALA 9 3HB ALA 9 2.601 0.966 -3.664 54 H TRP 10 H TRP 10 3.684 -1.417 -1.502 55 HA TRP 10 HA TRP 10 3.891 -4.021 -2.484 56 HB2 TRP 10 2HB TRP 10 5.524 -4.374 -0.641 57 HB3 TRP 10 1HB TRP 10 5.817 -2.896 -1.550 58 HD1 TRP 10 HD TRP 10 5.438 -0.577 -0.285 59 HE1 TRP 10 1HE TRP 10 5.261 0.020 2.209 60 HE3 TRP 10 3HE TRP 10 4.682 -5.262 1.628 61 HZ2 TRP 10 2HZ TRP 10 4.863 -1.313 4.666 62 HZ3 TRP 10 3HZ TRP 10 4.416 -5.512 4.061 63 HH2 TRP 10 HH TRP 10 4.506 -3.578 5.547 64 H ARG 11 H ARG 11 2.136 -2.727 0.148 65 HA ARG 11 HA ARG 11 1.457 -5.363 1.204 66 HB2 ARG 11 2HB ARG 11 2.095 -3.361 2.654 67 HB3 ARG 11 1HB ARG 11 0.518 -2.699 2.245 68 HG2 ARG 11 2HG ARG 11 -0.549 -4.680 3.215 69 HG3 ARG 11 1HG ARG 11 1.044 -5.300 3.658 70 HD2 ARG 11 2HD ARG 11 1.424 -3.377 5.084 71 HD3 ARG 11 1HD ARG 11 -0.122 -2.684 4.596 72 HE ARG 11 HE ARG 11 0.311 -4.637 6.601 73 HH11 ARG 11 1HH1 ARG 11 -1.965 -3.689 4.125 74 HH12 ARG 11 2HH1 ARG 11 -3.328 -4.415 4.909 75 HH21 ARG 11 1HH2 ARG 11 -1.490 -5.595 7.658 76 HH22 ARG 11 2HH2 ARG 11 -3.057 -5.500 6.927 77 H CYS 12 H CYS 12 0.524 -4.843 -1.374 78 HA CYS 12 HA CYS 12 -2.139 -3.857 -1.404 79 HB2 CYS 12 2HB CYS 12 -0.846 -3.892 -3.445 80 HB3 CYS 12 1HB CYS 12 -0.648 -5.629 -3.337 81 HN1 NH2 13 1H CYS 12 -0.796 -7.062 -0.742 82 HN2 NH2 13 2H CYS 12 -2.203 -7.938 -1.227 Start of MODEL 12 1 H1 GLY 1 1HT GLY 1 -6.004 3.987 -0.632 2 H2 GLY 1 2HT GLY 1 -7.693 3.947 -0.524 3 H3 GLY 1 3HT GLY 1 -6.888 2.919 -1.604 4 HA2 GLY 1 1HA GLY 1 -7.063 2.749 1.335 5 HA3 GLY 1 2HA GLY 1 -7.378 1.497 0.137 6 H CYS 2 H CYS 2 -5.907 0.078 1.274 7 HA CYS 2 HA CYS 2 -3.199 0.812 1.689 8 HB2 CYS 2 2HB CYS 2 -3.927 -0.922 3.079 9 HB3 CYS 2 1HB CYS 2 -4.667 -1.803 1.747 10 H ABA 3 H ABA 3 -4.690 -1.322 -0.720 11 HA ABA 3 HA ABA 3 -2.280 -1.682 -2.167 12 HB3 ABA 3 1HB ABA 3 -5.055 -2.020 -3.304 13 HB2 ABA 3 2HB ABA 3 -4.302 -3.211 -2.246 14 HG1 ABA 3 2HG ABA 3 -3.517 -4.130 -4.110 15 HG2 ABA 3 1HG ABA 3 -2.378 -2.784 -4.156 16 H SER 4 H SER 4 -4.819 0.698 -2.287 17 HA SER 4 HA SER 4 -3.837 1.850 -4.753 18 HB2 SER 4 2HB SER 4 -5.726 3.572 -3.658 19 HB3 SER 4 1HB SER 4 -6.030 2.330 -4.870 20 HG SER 4 HG SER 4 -7.062 1.205 -3.432 21 H ASP 5 H ASP 5 -2.022 1.761 -2.587 22 HA ASP 5 HA ASP 5 -1.286 4.559 -2.415 23 HB2 ASP 5 2HB ASP 5 -2.685 4.188 -0.388 24 HB3 ASP 5 1HB ASP 5 -1.638 2.851 0.068 25 HA PRO 6 HA PRO 6 2.480 2.348 -3.460 26 HB2 PRO 6 2HB PRO 6 3.668 4.920 -2.532 27 HB3 PRO 6 1HB PRO 6 3.954 4.020 -4.027 28 HG2 PRO 6 2HG PRO 6 2.460 6.219 -4.040 29 HG3 PRO 6 1HG PRO 6 2.019 4.817 -5.032 30 HD2 PRO 6 2HD PRO 6 0.829 5.776 -2.467 31 HD3 PRO 6 1HD PRO 6 0.038 5.031 -3.870 32 H ARG 7 H ARG 7 1.850 3.971 -0.428 33 HA ARG 7 HA ARG 7 4.131 3.042 0.963 34 HB2 ARG 7 2HB ARG 7 1.492 4.227 1.758 35 HB3 ARG 7 1HB ARG 7 2.717 3.787 2.915 36 HG2 ARG 7 2HG ARG 7 4.272 5.359 1.956 37 HG3 ARG 7 1HG ARG 7 3.126 5.729 0.666 38 HD2 ARG 7 2HD ARG 7 2.797 6.293 3.608 39 HD3 ARG 7 1HD ARG 7 3.046 7.475 2.324 40 HE ARG 7 HE ARG 7 0.740 5.947 1.756 41 HH11 ARG 7 1HH1 ARG 7 1.862 8.462 3.928 42 HH12 ARG 7 2HH1 ARG 7 0.276 9.088 4.221 43 HH21 ARG 7 1HH2 ARG 7 -1.323 6.727 2.147 44 HH22 ARG 7 2HH2 ARG 7 -1.557 8.099 3.195 45 H CYS 8 H CYS 8 1.041 1.646 0.229 46 HA CYS 8 HA CYS 8 1.686 -0.585 2.029 47 HB2 CYS 8 2HB CYS 8 -0.211 0.904 2.809 48 HB3 CYS 8 1HB CYS 8 -1.116 0.339 1.413 49 H ALA 9 H ALA 9 1.178 0.342 -1.050 50 HA ALA 9 HA ALA 9 -0.258 -1.734 -2.249 51 HB1 ALA 9 1HB ALA 9 -0.002 -0.079 -3.752 52 HB2 ALA 9 2HB ALA 9 1.387 -1.045 -4.249 53 HB3 ALA 9 3HB ALA 9 1.613 0.341 -3.183 54 H TRP 10 H TRP 10 3.078 -1.637 -1.233 55 HA TRP 10 HA TRP 10 4.123 -3.677 -2.782 56 HB2 TRP 10 2HB TRP 10 5.806 -3.954 -0.946 57 HB3 TRP 10 1HB TRP 10 5.614 -2.309 -1.538 58 HD1 TRP 10 HD TRP 10 4.625 -0.510 0.129 59 HE1 TRP 10 1HE TRP 10 4.281 -0.491 2.676 60 HE3 TRP 10 3HE TRP 10 5.226 -5.503 1.060 61 HZ2 TRP 10 2HZ TRP 10 4.285 -2.349 4.804 62 HZ3 TRP 10 3HZ TRP 10 5.049 -6.297 3.381 63 HH2 TRP 10 HH TRP 10 4.589 -4.751 5.214 64 H ARG 11 H ARG 11 2.083 -3.920 -0.020 65 HA ARG 11 HA ARG 11 2.623 -6.748 0.277 66 HB2 ARG 11 2HB ARG 11 1.173 -6.742 2.179 67 HB3 ARG 11 1HB ARG 11 2.216 -5.333 2.276 68 HG2 ARG 11 2HG ARG 11 0.402 -3.921 1.478 69 HG3 ARG 11 1HG ARG 11 -0.647 -5.335 1.348 70 HD2 ARG 11 2HD ARG 11 -1.108 -4.131 3.402 71 HD3 ARG 11 1HD ARG 11 -0.417 -5.713 3.759 72 HE ARG 11 HE ARG 11 1.680 -3.885 3.673 73 HH11 ARG 11 1HH1 ARG 11 -1.177 -4.482 5.591 74 HH12 ARG 11 2HH1 ARG 11 -0.507 -3.822 7.045 75 HH21 ARG 11 1HH2 ARG 11 2.584 -3.007 5.592 76 HH22 ARG 11 2HH2 ARG 11 1.642 -2.977 7.043 77 H CYS 12 H CYS 12 0.187 -4.731 -1.167 78 HA CYS 12 HA CYS 12 -1.652 -6.927 -1.533 79 HB2 CYS 12 2HB CYS 12 -3.115 -5.393 -2.596 80 HB3 CYS 12 1HB CYS 12 -2.375 -4.515 -1.266 81 HN1 NH2 13 1H CYS 12 1.123 -7.113 -4.035 82 HN2 NH2 13 2H CYS 12 0.918 -5.454 -3.595 Start of MODEL 13 1 H1 GLY 1 1HT GLY 1 -8.690 2.784 -0.993 2 H2 GLY 1 2HT GLY 1 -9.104 1.253 -1.581 3 H3 GLY 1 3HT GLY 1 -7.572 1.901 -1.910 4 HA2 GLY 1 1HA GLY 1 -8.329 1.618 0.901 5 HA3 GLY 1 2HA GLY 1 -7.958 0.144 0.013 6 H CYS 2 H CYS 2 -6.093 -0.083 1.445 7 HA CYS 2 HA CYS 2 -4.036 1.878 1.475 8 HB2 CYS 2 2HB CYS 2 -4.542 -0.251 3.036 9 HB3 CYS 2 1HB CYS 2 -3.317 -0.957 1.988 10 H ABA 3 H ABA 3 -4.763 -0.850 -0.553 11 HA ABA 3 HA ABA 3 -2.267 -1.051 -1.872 12 HB3 ABA 3 1HB ABA 3 -4.999 -1.800 -2.941 13 HB2 ABA 3 2HB ABA 3 -4.010 -2.830 -1.911 14 HG1 ABA 3 2HG ABA 3 -2.920 -1.806 -4.494 15 HG2 ABA 3 1HG ABA 3 -2.469 -3.244 -3.579 16 H SER 4 H SER 4 -4.787 1.237 -2.056 17 HA SER 4 HA SER 4 -4.175 2.157 -4.718 18 HB2 SER 4 2HB SER 4 -5.908 3.555 -2.694 19 HB3 SER 4 1HB SER 4 -6.064 3.502 -4.440 20 HG SER 4 HG SER 4 -6.716 1.352 -4.300 21 H ASP 5 H ASP 5 -2.021 2.146 -2.939 22 HA ASP 5 HA ASP 5 -1.252 4.955 -2.924 23 HB2 ASP 5 2HB ASP 5 -2.205 4.533 -0.659 24 HB3 ASP 5 1HB ASP 5 -1.110 3.165 -0.474 25 HA PRO 6 HA PRO 6 2.292 2.702 -4.575 26 HB2 PRO 6 2HB PRO 6 3.665 5.279 -4.026 27 HB3 PRO 6 1HB PRO 6 3.578 4.351 -5.527 28 HG2 PRO 6 2HG PRO 6 2.180 6.602 -5.230 29 HG3 PRO 6 1HG PRO 6 1.501 5.211 -6.094 30 HD2 PRO 6 2HD PRO 6 0.939 6.181 -3.321 31 HD3 PRO 6 1HD PRO 6 -0.176 5.508 -4.528 32 H ARG 7 H ARG 7 2.175 4.586 -1.659 33 HA ARG 7 HA ARG 7 4.617 3.665 -0.492 34 HB2 ARG 7 2HB ARG 7 3.571 5.792 0.085 35 HB3 ARG 7 1HB ARG 7 2.158 4.963 0.681 36 HG2 ARG 7 2HG ARG 7 4.815 4.417 1.923 37 HG3 ARG 7 1HG ARG 7 3.937 5.889 2.335 38 HD2 ARG 7 2HD ARG 7 3.110 3.030 2.770 39 HD3 ARG 7 1HD ARG 7 3.328 4.302 3.970 40 HE ARG 7 HE ARG 7 1.287 5.035 2.144 41 HH11 ARG 7 1HH1 ARG 7 1.885 2.885 4.849 42 HH12 ARG 7 2HH1 ARG 7 0.208 2.731 5.250 43 HH21 ARG 7 1HH2 ARG 7 -0.883 4.824 2.632 44 HH22 ARG 7 2HH2 ARG 7 -1.385 3.848 3.984 45 H CYS 8 H CYS 8 1.231 2.717 -0.287 46 HA CYS 8 HA CYS 8 1.969 0.510 1.510 47 HB2 CYS 8 2HB CYS 8 0.149 2.133 2.171 48 HB3 CYS 8 1HB CYS 8 -0.809 1.481 0.848 49 H ALA 9 H ALA 9 2.016 0.853 -1.546 50 HA ALA 9 HA ALA 9 0.261 -0.963 -2.740 51 HB1 ALA 9 1HB ALA 9 2.119 0.748 -3.673 52 HB2 ALA 9 2HB ALA 9 1.353 -0.505 -4.650 53 HB3 ALA 9 3HB ALA 9 2.941 -0.790 -3.938 54 H TRP 10 H TRP 10 3.394 -1.513 -1.224 55 HA TRP 10 HA TRP 10 3.747 -4.152 -2.125 56 HB2 TRP 10 2HB TRP 10 5.394 -4.346 -0.276 57 HB3 TRP 10 1HB TRP 10 5.634 -2.929 -1.288 58 HD1 TRP 10 HD TRP 10 5.111 -0.539 -0.192 59 HE1 TRP 10 1HE TRP 10 5.005 0.227 2.258 60 HE3 TRP 10 3HE TRP 10 4.767 -5.111 2.067 61 HZ2 TRP 10 2HZ TRP 10 4.816 -0.953 4.818 62 HZ3 TRP 10 3HZ TRP 10 4.638 -5.205 4.522 63 HH2 TRP 10 HH TRP 10 4.663 -3.168 5.868 64 H ARG 11 H ARG 11 1.758 -2.867 0.290 65 HA ARG 11 HA ARG 11 1.526 -5.125 1.963 66 HB2 ARG 11 2HB ARG 11 -0.134 -2.683 1.541 67 HB3 ARG 11 1HB ARG 11 -0.777 -4.008 2.502 68 HG2 ARG 11 2HG ARG 11 1.804 -2.550 3.035 69 HG3 ARG 11 1HG ARG 11 0.281 -2.308 3.894 70 HD2 ARG 11 2HD ARG 11 1.891 -4.856 3.788 71 HD3 ARG 11 1HD ARG 11 1.764 -3.760 5.164 72 HE ARG 11 HE ARG 11 -0.818 -4.503 4.530 73 HH11 ARG 11 1HH1 ARG 11 2.119 -6.114 5.520 74 HH12 ARG 11 2HH1 ARG 11 1.300 -7.392 6.352 75 HH21 ARG 11 1HH2 ARG 11 -1.920 -6.187 5.630 76 HH22 ARG 11 2HH2 ARG 11 -1.009 -7.434 6.414 77 H CYS 12 H CYS 12 -0.385 -4.045 -0.786 78 HA CYS 12 HA CYS 12 -2.085 -6.376 -0.636 79 HB2 CYS 12 2HB CYS 12 -3.101 -5.471 -2.734 80 HB3 CYS 12 1HB CYS 12 -3.152 -4.366 -1.366 81 HN1 NH2 13 1H CYS 12 0.959 -6.183 -3.135 82 HN2 NH2 13 2H CYS 12 1.062 -6.781 -1.518 Start of MODEL 14 1 H1 GLY 1 1HT GLY 1 -7.778 1.003 2.226 2 H2 GLY 1 2HT GLY 1 -8.464 0.799 0.694 3 H3 GLY 1 3HT GLY 1 -7.081 1.758 0.881 4 HA2 GLY 1 1HA GLY 1 -6.685 -0.889 1.885 5 HA3 GLY 1 2HA GLY 1 -7.118 -0.876 0.178 6 H CYS 2 H CYS 2 -4.527 -1.408 1.681 7 HA CYS 2 HA CYS 2 -2.722 0.661 1.215 8 HB2 CYS 2 2HB CYS 2 -2.553 -2.235 1.793 9 HB3 CYS 2 1HB CYS 2 -1.116 -1.460 1.154 10 H ABA 3 H ABA 3 -3.900 -1.836 -0.914 11 HA ABA 3 HA ABA 3 -1.902 -1.670 -2.881 12 HB3 ABA 3 1HB ABA 3 -4.820 -2.341 -3.288 13 HB2 ABA 3 2HB ABA 3 -3.594 -3.479 -2.764 14 HG1 ABA 3 2HG ABA 3 -2.696 -2.221 -5.143 15 HG2 ABA 3 1HG ABA 3 -4.342 -2.804 -5.388 16 H SER 4 H SER 4 -4.628 0.349 -2.159 17 HA SER 4 HA SER 4 -4.373 1.863 -4.630 18 HB2 SER 4 2HB SER 4 -6.626 1.361 -3.692 19 HB3 SER 4 1HB SER 4 -6.213 2.299 -2.258 20 HG SER 4 HG SER 4 -5.843 4.081 -3.792 21 H ASP 5 H ASP 5 -2.120 1.802 -2.962 22 HA ASP 5 HA ASP 5 -1.733 4.641 -2.476 23 HB2 ASP 5 2HB ASP 5 -2.483 3.733 -0.283 24 HB3 ASP 5 1HB ASP 5 -1.181 2.548 -0.350 25 HA PRO 6 HA PRO 6 1.971 3.317 -4.595 26 HB2 PRO 6 2HB PRO 6 3.058 5.911 -3.686 27 HB3 PRO 6 1HB PRO 6 2.871 5.282 -5.326 28 HG2 PRO 6 2HG PRO 6 1.284 7.224 -4.398 29 HG3 PRO 6 1HG PRO 6 0.663 5.960 -5.476 30 HD2 PRO 6 2HD PRO 6 0.371 6.233 -2.508 31 HD3 PRO 6 1HD PRO 6 -0.824 5.715 -3.716 32 H ARG 7 H ARG 7 1.975 4.580 -1.343 33 HA ARG 7 HA ARG 7 4.664 3.758 -0.746 34 HB2 ARG 7 2HB ARG 7 4.199 5.523 0.566 35 HB3 ARG 7 1HB ARG 7 2.478 5.234 0.535 36 HG2 ARG 7 2HG ARG 7 3.025 3.313 2.188 37 HG3 ARG 7 1HG ARG 7 4.539 4.194 2.427 38 HD2 ARG 7 2HD ARG 7 2.685 4.798 4.023 39 HD3 ARG 7 1HD ARG 7 3.387 6.153 3.135 40 HE ARG 7 HE ARG 7 1.157 5.113 1.721 41 HH11 ARG 7 1HH1 ARG 7 1.877 6.957 4.619 42 HH12 ARG 7 2HH1 ARG 7 0.412 7.875 4.546 43 HH21 ARG 7 1HH2 ARG 7 -0.735 6.331 1.587 44 HH22 ARG 7 2HH2 ARG 7 -1.091 7.512 2.817 45 H CYS 8 H CYS 8 1.442 2.747 0.328 46 HA CYS 8 HA CYS 8 2.567 0.371 1.585 47 HB2 CYS 8 2HB CYS 8 0.662 1.895 2.492 48 HB3 CYS 8 1HB CYS 8 -0.362 0.972 1.399 49 H ALA 9 H ALA 9 2.235 0.905 -1.401 50 HA ALA 9 HA ALA 9 0.428 -0.873 -2.555 51 HB1 ALA 9 1HB ALA 9 2.707 0.682 -3.432 52 HB2 ALA 9 2HB ALA 9 1.217 0.278 -4.284 53 HB3 ALA 9 3HB ALA 9 2.573 -0.848 -4.297 54 H TRP 10 H TRP 10 3.582 -1.478 -1.179 55 HA TRP 10 HA TRP 10 4.212 -3.885 -2.367 56 HB2 TRP 10 2HB TRP 10 5.617 -4.344 -0.389 57 HB3 TRP 10 1HB TRP 10 5.827 -2.715 -1.015 58 HD1 TRP 10 HD TRP 10 4.886 -0.691 0.498 59 HE1 TRP 10 1HE TRP 10 4.422 -0.542 3.023 60 HE3 TRP 10 3HE TRP 10 4.824 -5.682 1.610 61 HZ2 TRP 10 2HZ TRP 10 4.084 -2.305 5.202 62 HZ3 TRP 10 3HZ TRP 10 4.433 -6.365 3.940 63 HH2 TRP 10 HH TRP 10 4.072 -4.710 5.699 64 H ARG 11 H ARG 11 1.959 -3.275 0.171 65 HA ARG 11 HA ARG 11 1.415 -6.160 0.315 66 HB2 ARG 11 2HB ARG 11 0.279 -5.703 2.475 67 HB3 ARG 11 1HB ARG 11 1.995 -5.324 2.490 68 HG2 ARG 11 2HG ARG 11 1.525 -2.973 2.308 69 HG3 ARG 11 1HG ARG 11 -0.201 -3.299 2.132 70 HD2 ARG 11 2HD ARG 11 1.481 -3.940 4.553 71 HD3 ARG 11 1HD ARG 11 0.357 -2.590 4.407 72 HE ARG 11 HE ARG 11 -0.996 -5.002 3.874 73 HH11 ARG 11 1HH1 ARG 11 0.418 -3.211 6.520 74 HH12 ARG 11 2HH1 ARG 11 -0.616 -3.905 7.723 75 HH21 ARG 11 1HH2 ARG 11 -2.375 -5.933 5.455 76 HH22 ARG 11 2HH2 ARG 11 -2.213 -5.461 7.114 77 H CYS 12 H CYS 12 0.472 -5.041 -1.875 78 HA CYS 12 HA CYS 12 -2.067 -3.845 -1.760 79 HB2 CYS 12 2HB CYS 12 -0.877 -3.726 -3.814 80 HB3 CYS 12 1HB CYS 12 -0.681 -5.467 -3.885 81 HN1 NH2 13 1H CYS 12 -2.662 -7.881 -2.076 82 HN2 NH2 13 2H CYS 12 -1.134 -7.253 -1.573 Start of MODEL 15 1 H1 GLY 1 1HT GLY 1 -7.118 2.876 -1.765 2 H2 GLY 1 2HT GLY 1 -6.105 4.020 -1.036 3 H3 GLY 1 3HT GLY 1 -7.773 4.060 -0.744 4 HA2 GLY 1 1HA GLY 1 -7.040 3.056 1.170 5 HA3 GLY 1 2HA GLY 1 -7.401 1.665 0.151 6 H CYS 2 H CYS 2 -5.825 0.350 1.231 7 HA CYS 2 HA CYS 2 -3.103 1.222 1.361 8 HB2 CYS 2 2HB CYS 2 -3.787 -0.326 3.041 9 HB3 CYS 2 1HB CYS 2 -4.391 -1.460 1.838 10 H ABA 3 H ABA 3 -4.809 -1.184 -0.596 11 HA ABA 3 HA ABA 3 -2.585 -1.810 -2.226 12 HB3 ABA 3 1HB ABA 3 -5.517 -2.071 -2.934 13 HB2 ABA 3 2HB ABA 3 -4.594 -3.264 -2.024 14 HG1 ABA 3 2HG ABA 3 -4.902 -3.077 -4.801 15 HG2 ABA 3 1HG ABA 3 -3.224 -2.657 -4.457 16 H SER 4 H SER 4 -5.122 0.589 -2.416 17 HA SER 4 HA SER 4 -4.203 1.574 -4.979 18 HB2 SER 4 2HB SER 4 -6.098 3.340 -4.025 19 HB3 SER 4 1HB SER 4 -6.428 1.961 -5.071 20 HG SER 4 HG SER 4 -7.460 1.075 -3.481 21 H ASP 5 H ASP 5 -2.194 1.709 -3.216 22 HA ASP 5 HA ASP 5 -1.735 4.566 -2.928 23 HB2 ASP 5 2HB ASP 5 -2.676 3.954 -0.743 24 HB3 ASP 5 1HB ASP 5 -1.527 2.626 -0.609 25 HA PRO 6 HA PRO 6 2.122 3.012 -4.543 26 HB2 PRO 6 2HB PRO 6 3.245 5.579 -3.607 27 HB3 PRO 6 1HB PRO 6 3.190 4.905 -5.237 28 HG2 PRO 6 2HG PRO 6 1.631 6.962 -4.527 29 HG3 PRO 6 1HG PRO 6 1.062 5.708 -5.643 30 HD2 PRO 6 2HD PRO 6 0.455 6.077 -2.735 31 HD3 PRO 6 1HD PRO 6 -0.622 5.583 -4.057 32 H ARG 7 H ARG 7 1.813 4.436 -1.368 33 HA ARG 7 HA ARG 7 4.353 3.511 -0.396 34 HB2 ARG 7 2HB ARG 7 3.412 5.521 0.500 35 HB3 ARG 7 1HB ARG 7 1.927 4.702 0.930 36 HG2 ARG 7 2HG ARG 7 3.254 3.331 2.551 37 HG3 ARG 7 1HG ARG 7 4.625 4.397 2.214 38 HD2 ARG 7 2HD ARG 7 3.273 5.038 4.226 39 HD3 ARG 7 1HD ARG 7 3.433 6.306 3.008 40 HE ARG 7 HE ARG 7 1.180 6.163 2.576 41 HH11 ARG 7 1HH1 ARG 7 2.113 3.536 4.689 42 HH12 ARG 7 2HH1 ARG 7 0.496 2.953 4.892 43 HH21 ARG 7 1HH2 ARG 7 -0.946 5.390 2.815 44 HH22 ARG 7 2HH2 ARG 7 -1.253 4.014 3.820 45 H CYS 8 H CYS 8 0.967 2.598 0.137 46 HA CYS 8 HA CYS 8 1.779 0.264 1.678 47 HB2 CYS 8 2HB CYS 8 -0.265 1.870 2.081 48 HB3 CYS 8 1HB CYS 8 -1.055 0.850 0.887 49 H ALA 9 H ALA 9 1.912 0.790 -1.383 50 HA ALA 9 HA ALA 9 0.373 -1.071 -2.757 51 HB1 ALA 9 1HB ALA 9 1.769 0.721 -3.777 52 HB2 ALA 9 2HB ALA 9 1.910 -0.849 -4.568 53 HB3 ALA 9 3HB ALA 9 3.186 -0.288 -3.487 54 H TRP 10 H TRP 10 3.555 -1.524 -1.247 55 HA TRP 10 HA TRP 10 4.001 -4.123 -2.188 56 HB2 TRP 10 2HB TRP 10 5.694 -4.311 -0.443 57 HB3 TRP 10 1HB TRP 10 5.786 -2.745 -1.234 58 HD1 TRP 10 HD TRP 10 4.891 -0.612 0.207 59 HE1 TRP 10 1HE TRP 10 4.827 -0.231 2.745 60 HE3 TRP 10 3HE TRP 10 5.421 -5.451 1.763 61 HZ2 TRP 10 2HZ TRP 10 5.000 -1.776 5.106 62 HZ3 TRP 10 3HZ TRP 10 5.474 -5.913 4.179 63 HH2 TRP 10 HH TRP 10 5.268 -4.113 5.815 64 H ARG 11 H ARG 11 2.046 -2.951 0.333 65 HA ARG 11 HA ARG 11 1.775 -5.399 1.769 66 HB2 ARG 11 2HB ARG 11 0.362 -2.771 1.813 67 HB3 ARG 11 1HB ARG 11 -0.377 -4.154 2.609 68 HG2 ARG 11 2HG ARG 11 2.358 -3.038 3.193 69 HG3 ARG 11 1HG ARG 11 0.908 -2.813 4.175 70 HD2 ARG 11 2HD ARG 11 2.380 -5.384 3.625 71 HD3 ARG 11 1HD ARG 11 2.205 -4.557 5.171 72 HE ARG 11 HE ARG 11 0.378 -6.390 3.995 73 HH11 ARG 11 1HH1 ARG 11 0.516 -3.529 6.009 74 HH12 ARG 11 2HH1 ARG 11 -1.022 -3.815 6.750 75 HH21 ARG 11 1HH2 ARG 11 -1.657 -6.771 4.963 76 HH22 ARG 11 2HH2 ARG 11 -2.263 -5.667 6.152 77 H CYS 12 H CYS 12 0.216 -3.979 -0.960 78 HA CYS 12 HA CYS 12 -2.043 -5.771 -0.918 79 HB2 CYS 12 2HB CYS 12 -2.164 -3.467 -1.877 80 HB3 CYS 12 1HB CYS 12 -1.082 -3.984 -3.164 81 HN1 NH2 13 1H CYS 12 1.072 -5.595 -2.592 82 HN2 NH2 13 2H CYS 12 1.104 -7.313 -2.774 Start of MODEL 16 1 H1 GLY 1 1HT GLY 1 -8.395 1.106 -0.435 2 H2 GLY 1 2HT GLY 1 -8.354 -0.445 -1.105 3 H3 GLY 1 3HT GLY 1 -7.148 0.680 -1.499 4 HA2 GLY 1 1HA GLY 1 -7.384 0.236 1.331 5 HA3 GLY 1 2HA GLY 1 -6.963 -1.218 0.436 6 H CYS 2 H CYS 2 -4.838 -1.240 1.328 7 HA CYS 2 HA CYS 2 -3.098 0.973 1.164 8 HB2 CYS 2 2HB CYS 2 -2.945 -1.808 2.002 9 HB3 CYS 2 1HB CYS 2 -1.469 -1.258 1.226 10 H ABA 3 H ABA 3 -3.876 -1.611 -1.023 11 HA ABA 3 HA ABA 3 -1.706 -1.351 -2.800 12 HB3 ABA 3 1HB ABA 3 -4.515 -2.191 -3.541 13 HB2 ABA 3 2HB ABA 3 -3.369 -3.252 -2.733 14 HG1 ABA 3 2HG ABA 3 -1.920 -3.256 -4.603 15 HG2 ABA 3 1HG ABA 3 -3.551 -3.549 -5.205 16 H SER 4 H SER 4 -4.464 0.601 -2.229 17 HA SER 4 HA SER 4 -4.376 1.977 -4.761 18 HB2 SER 4 2HB SER 4 -5.957 2.802 -2.341 19 HB3 SER 4 1HB SER 4 -6.363 2.957 -4.040 20 HG SER 4 HG SER 4 -6.776 0.779 -4.154 21 H ASP 5 H ASP 5 -2.036 2.001 -3.030 22 HA ASP 5 HA ASP 5 -1.608 4.872 -2.863 23 HB2 ASP 5 2HB ASP 5 -2.392 4.351 -0.608 24 HB3 ASP 5 1HB ASP 5 -1.280 2.987 -0.512 25 HA PRO 6 HA PRO 6 2.151 3.273 -4.674 26 HB2 PRO 6 2HB PRO 6 3.643 5.570 -4.414 27 HB3 PRO 6 1HB PRO 6 2.494 5.274 -5.722 28 HG2 PRO 6 2HG PRO 6 2.140 6.854 -3.208 29 HG3 PRO 6 1HG PRO 6 1.584 7.222 -4.851 30 HD2 PRO 6 2HD PRO 6 -0.077 6.246 -2.971 31 HD3 PRO 6 1HD PRO 6 -0.241 5.808 -4.685 32 H ARG 7 H ARG 7 1.976 4.853 -1.576 33 HA ARG 7 HA ARG 7 4.605 4.102 -0.707 34 HB2 ARG 7 2HB ARG 7 3.548 6.119 0.103 35 HB3 ARG 7 1HB ARG 7 2.197 5.210 0.727 36 HG2 ARG 7 2HG ARG 7 4.948 4.696 1.771 37 HG3 ARG 7 1HG ARG 7 4.038 6.097 2.328 38 HD2 ARG 7 2HD ARG 7 3.400 3.180 2.665 39 HD3 ARG 7 1HD ARG 7 3.596 4.414 3.907 40 HE ARG 7 HE ARG 7 1.383 4.916 2.128 41 HH11 ARG 7 1HH1 ARG 7 2.376 3.271 5.056 42 HH12 ARG 7 2HH1 ARG 7 0.758 3.084 5.642 43 HH21 ARG 7 1HH2 ARG 7 -0.721 4.660 2.864 44 HH22 ARG 7 2HH2 ARG 7 -1.022 3.882 4.386 45 H CYS 8 H CYS 8 1.306 3.010 0.028 46 HA CYS 8 HA CYS 8 2.416 0.720 1.489 47 HB2 CYS 8 2HB CYS 8 0.516 2.258 2.350 48 HB3 CYS 8 1HB CYS 8 -0.504 1.350 1.239 49 H ALA 9 H ALA 9 2.162 1.158 -1.499 50 HA ALA 9 HA ALA 9 0.351 -0.480 -2.746 51 HB1 ALA 9 1HB ALA 9 1.910 -0.627 -4.601 52 HB2 ALA 9 2HB ALA 9 3.228 -0.095 -3.556 53 HB3 ALA 9 3HB ALA 9 1.897 1.002 -3.926 54 H TRP 10 H TRP 10 3.385 -1.459 -1.224 55 HA TRP 10 HA TRP 10 3.441 -4.085 -2.177 56 HB2 TRP 10 2HB TRP 10 4.885 -4.530 -0.145 57 HB3 TRP 10 1HB TRP 10 5.432 -3.253 -1.222 58 HD1 TRP 10 HD TRP 10 4.850 -0.665 -0.331 59 HE1 TRP 10 1HE TRP 10 4.917 0.246 2.069 60 HE3 TRP 10 3HE TRP 10 4.601 -5.090 2.218 61 HZ2 TRP 10 2HZ TRP 10 4.885 -0.777 4.703 62 HZ3 TRP 10 3HZ TRP 10 4.637 -5.037 4.678 63 HH2 TRP 10 HH TRP 10 4.776 -2.924 5.894 64 H ARG 11 H ARG 11 1.505 -2.640 0.196 65 HA ARG 11 HA ARG 11 0.681 -5.206 1.324 66 HB2 ARG 11 2HB ARG 11 0.201 -2.352 2.117 67 HB3 ARG 11 1HB ARG 11 -0.790 -3.647 2.769 68 HG2 ARG 11 2HG ARG 11 2.207 -3.520 2.984 69 HG3 ARG 11 1HG ARG 11 1.082 -2.990 4.236 70 HD2 ARG 11 2HD ARG 11 1.310 -5.783 3.115 71 HD3 ARG 11 1HD ARG 11 1.904 -5.246 4.685 72 HE ARG 11 HE ARG 11 -0.753 -6.014 4.038 73 HH11 ARG 11 1HH1 ARG 11 1.085 -3.840 6.077 74 HH12 ARG 11 2HH1 ARG 11 -0.183 -3.648 7.240 75 HH21 ARG 11 1HH2 ARG 11 -2.431 -5.768 5.574 76 HH22 ARG 11 2HH2 ARG 11 -2.189 -4.750 6.953 77 H CYS 12 H CYS 12 -0.036 -4.937 -1.355 78 HA CYS 12 HA CYS 12 -2.616 -3.858 -1.737 79 HB2 CYS 12 2HB CYS 12 -1.038 -5.927 -3.240 80 HB3 CYS 12 1HB CYS 12 -2.695 -5.556 -3.690 81 HN1 NH2 13 1H CYS 12 -1.550 -6.972 -0.525 82 HN2 NH2 13 2H CYS 12 -3.076 -7.775 -0.641 Start of MODEL 17 1 H1 GLY 1 1HT GLY 1 -9.004 1.025 -1.248 2 H2 GLY 1 2HT GLY 1 -7.504 1.687 -1.674 3 H3 GLY 1 3HT GLY 1 -8.561 2.553 -0.675 4 HA2 GLY 1 1HA GLY 1 -8.077 1.357 1.179 5 HA3 GLY 1 2HA GLY 1 -7.729 -0.092 0.242 6 H CYS 2 H CYS 2 -5.778 -0.269 1.596 7 HA CYS 2 HA CYS 2 -3.769 1.740 1.475 8 HB2 CYS 2 2HB CYS 2 -4.147 -0.505 3.012 9 HB3 CYS 2 1HB CYS 2 -2.800 -0.979 1.983 10 H ABA 3 H ABA 3 -4.607 -0.961 -0.522 11 HA ABA 3 HA ABA 3 -2.169 -1.165 -1.960 12 HB3 ABA 3 1HB ABA 3 -4.949 -1.898 -2.916 13 HB2 ABA 3 2HB ABA 3 -3.922 -2.943 -1.941 14 HG1 ABA 3 2HG ABA 3 -2.254 -2.394 -3.988 15 HG2 ABA 3 1HG ABA 3 -3.334 -3.786 -3.931 16 H SER 4 H SER 4 -4.742 1.078 -1.989 17 HA SER 4 HA SER 4 -4.229 2.091 -4.639 18 HB2 SER 4 2HB SER 4 -5.937 3.394 -2.534 19 HB3 SER 4 1HB SER 4 -6.150 3.365 -4.275 20 HG SER 4 HG SER 4 -6.769 1.218 -4.159 21 H ASP 5 H ASP 5 -2.020 2.091 -2.921 22 HA ASP 5 HA ASP 5 -1.353 4.923 -2.831 23 HB2 ASP 5 2HB ASP 5 -2.268 4.280 -0.559 24 HB3 ASP 5 1HB ASP 5 -0.969 3.098 -0.438 25 HA PRO 6 HA PRO 6 2.237 2.932 -4.658 26 HB2 PRO 6 2HB PRO 6 3.571 5.493 -3.981 27 HB3 PRO 6 1HB PRO 6 3.418 4.684 -5.544 28 HG2 PRO 6 2HG PRO 6 1.997 6.873 -4.993 29 HG3 PRO 6 1HG PRO 6 1.298 5.539 -5.930 30 HD2 PRO 6 2HD PRO 6 0.885 6.257 -3.052 31 HD3 PRO 6 1HD PRO 6 -0.295 5.688 -4.253 32 H ARG 7 H ARG 7 2.306 4.663 -1.628 33 HA ARG 7 HA ARG 7 4.806 3.622 -0.700 34 HB2 ARG 7 2HB ARG 7 4.117 5.736 0.084 35 HB3 ARG 7 1HB ARG 7 2.533 5.162 0.510 36 HG2 ARG 7 2HG ARG 7 4.885 4.053 1.954 37 HG3 ARG 7 1HG ARG 7 4.338 5.685 2.336 38 HD2 ARG 7 2HD ARG 7 2.864 3.085 2.641 39 HD3 ARG 7 1HD ARG 7 3.217 4.298 3.866 40 HE ARG 7 HE ARG 7 1.551 5.398 1.846 41 HH11 ARG 7 1HH1 ARG 7 1.462 3.255 4.612 42 HH12 ARG 7 2HH1 ARG 7 -0.239 3.450 4.868 43 HH21 ARG 7 1HH2 ARG 7 -0.689 5.641 2.141 44 HH22 ARG 7 2HH2 ARG 7 -1.465 4.822 3.470 45 H CYS 8 H CYS 8 1.407 2.878 -0.166 46 HA CYS 8 HA CYS 8 2.162 0.608 1.538 47 HB2 CYS 8 2HB CYS 8 0.372 2.318 2.192 48 HB3 CYS 8 1HB CYS 8 -0.640 1.546 0.977 49 H ALA 9 H ALA 9 2.157 0.900 -1.506 50 HA ALA 9 HA ALA 9 0.292 -0.843 -2.647 51 HB1 ALA 9 1HB ALA 9 1.283 -0.219 -4.531 52 HB2 ALA 9 2HB ALA 9 2.812 -0.944 -4.037 53 HB3 ALA 9 3HB ALA 9 2.421 0.705 -3.549 54 H TRP 10 H TRP 10 3.418 -1.518 -1.174 55 HA TRP 10 HA TRP 10 3.696 -4.153 -2.084 56 HB2 TRP 10 2HB TRP 10 5.297 -4.420 -0.199 57 HB3 TRP 10 1HB TRP 10 5.603 -3.012 -1.204 58 HD1 TRP 10 HD TRP 10 5.208 -0.612 -0.109 59 HE1 TRP 10 1HE TRP 10 5.070 0.156 2.338 60 HE3 TRP 10 3HE TRP 10 4.520 -5.158 2.133 61 HZ2 TRP 10 2HZ TRP 10 4.729 -1.007 4.889 62 HZ3 TRP 10 3HZ TRP 10 4.309 -5.242 4.584 63 HH2 TRP 10 HH TRP 10 4.413 -3.209 5.931 64 H ARG 11 H ARG 11 1.671 -2.866 0.294 65 HA ARG 11 HA ARG 11 1.383 -5.100 1.973 66 HB2 ARG 11 2HB ARG 11 -0.288 -2.692 1.442 67 HB3 ARG 11 1HB ARG 11 -0.978 -4.022 2.363 68 HG2 ARG 11 2HG ARG 11 1.522 -2.489 3.049 69 HG3 ARG 11 1HG ARG 11 -0.047 -2.355 3.846 70 HD2 ARG 11 2HD ARG 11 1.716 -4.802 3.754 71 HD3 ARG 11 1HD ARG 11 1.457 -3.754 5.148 72 HE ARG 11 HE ARG 11 -1.042 -4.637 4.377 73 HH11 ARG 11 1HH1 ARG 11 1.943 -6.100 5.454 74 HH12 ARG 11 2HH1 ARG 11 1.166 -7.443 6.224 75 HH21 ARG 11 1HH2 ARG 11 -2.085 -6.409 5.393 76 HH22 ARG 11 2HH2 ARG 11 -1.137 -7.619 6.186 77 H CYS 12 H CYS 12 -0.434 -4.121 -0.880 78 HA CYS 12 HA CYS 12 -2.078 -6.494 -0.741 79 HB2 CYS 12 2HB CYS 12 -3.040 -5.656 -2.896 80 HB3 CYS 12 1HB CYS 12 -3.181 -4.540 -1.545 81 HN1 NH2 13 1H CYS 12 1.083 -6.737 -1.461 82 HN2 NH2 13 2H CYS 12 1.070 -6.408 -3.156 Start of MODEL 18 1 H1 GLY 1 1HT GLY 1 -7.134 4.323 0.833 2 H2 GLY 1 2HT GLY 1 -7.708 3.841 -0.684 3 H3 GLY 1 3HT GLY 1 -6.049 4.077 -0.444 4 HA2 GLY 1 1HA GLY 1 -7.143 2.182 1.401 5 HA3 GLY 1 2HA GLY 1 -7.358 1.694 -0.278 6 H CYS 2 H CYS 2 -5.599 0.503 1.758 7 HA CYS 2 HA CYS 2 -2.945 1.281 1.441 8 HB2 CYS 2 2HB CYS 2 -3.426 -0.174 3.236 9 HB3 CYS 2 1HB CYS 2 -4.177 -1.359 2.175 10 H ABA 3 H ABA 3 -4.724 -1.213 -0.350 11 HA ABA 3 HA ABA 3 -2.549 -1.944 -1.990 12 HB3 ABA 3 1HB ABA 3 -5.478 -2.160 -2.713 13 HB2 ABA 3 2HB ABA 3 -4.630 -3.309 -1.682 14 HG1 ABA 3 2HG ABA 3 -4.902 -3.464 -4.413 15 HG2 ABA 3 1HG ABA 3 -3.257 -2.867 -4.197 16 H SER 4 H SER 4 -5.061 0.469 -2.313 17 HA SER 4 HA SER 4 -4.075 1.348 -4.904 18 HB2 SER 4 2HB SER 4 -6.527 1.261 -4.461 19 HB3 SER 4 1HB SER 4 -6.318 2.455 -3.183 20 HG SER 4 HG SER 4 -5.397 3.822 -4.897 21 H ASP 5 H ASP 5 -2.083 1.561 -3.186 22 HA ASP 5 HA ASP 5 -1.708 4.433 -2.865 23 HB2 ASP 5 2HB ASP 5 -2.656 3.506 -0.699 24 HB3 ASP 5 1HB ASP 5 -1.214 2.507 -0.577 25 HA PRO 6 HA PRO 6 2.141 3.019 -4.651 26 HB2 PRO 6 2HB PRO 6 3.577 5.321 -4.082 27 HB3 PRO 6 1HB PRO 6 2.570 5.081 -5.511 28 HG2 PRO 6 2HG PRO 6 1.959 6.528 -2.977 29 HG3 PRO 6 1HG PRO 6 1.487 6.922 -4.639 30 HD2 PRO 6 2HD PRO 6 -0.235 5.822 -2.882 31 HD3 PRO 6 1HD PRO 6 -0.293 5.456 -4.619 32 H ARG 7 H ARG 7 1.920 4.453 -1.477 33 HA ARG 7 HA ARG 7 4.490 3.560 -0.568 34 HB2 ARG 7 2HB ARG 7 3.874 5.435 0.539 35 HB3 ARG 7 1HB ARG 7 2.173 5.068 0.464 36 HG2 ARG 7 2HG ARG 7 2.676 3.301 2.247 37 HG3 ARG 7 1HG ARG 7 4.207 4.161 2.459 38 HD2 ARG 7 2HD ARG 7 2.389 4.904 4.004 39 HD3 ARG 7 1HD ARG 7 3.074 6.189 3.011 40 HE ARG 7 HE ARG 7 0.857 5.178 1.645 41 HH11 ARG 7 1HH1 ARG 7 1.522 6.860 4.645 42 HH12 ARG 7 2HH1 ARG 7 -0.002 7.677 4.673 43 HH21 ARG 7 1HH2 ARG 7 -1.148 6.243 1.662 44 HH22 ARG 7 2HH2 ARG 7 -1.526 7.330 2.972 45 H CYS 8 H CYS 8 1.141 2.603 0.009 46 HA CYS 8 HA CYS 8 2.022 0.301 1.580 47 HB2 CYS 8 2HB CYS 8 -0.018 1.889 2.043 48 HB3 CYS 8 1HB CYS 8 -0.838 0.848 0.889 49 H ALA 9 H ALA 9 2.146 0.707 -1.467 50 HA ALA 9 HA ALA 9 0.519 -1.144 -2.768 51 HB1 ALA 9 1HB ALA 9 3.264 -0.128 -3.459 52 HB2 ALA 9 2HB ALA 9 1.709 0.442 -4.068 53 HB3 ALA 9 3HB ALA 9 2.308 -1.152 -4.531 54 H TRP 10 H TRP 10 3.742 -1.600 -1.385 55 HA TRP 10 HA TRP 10 4.131 -4.246 -2.199 56 HB2 TRP 10 2HB TRP 10 5.865 -4.333 -0.447 57 HB3 TRP 10 1HB TRP 10 5.960 -2.845 -1.383 58 HD1 TRP 10 HD TRP 10 5.431 -0.571 -0.135 59 HE1 TRP 10 1HE TRP 10 5.203 0.056 2.345 60 HE3 TRP 10 3HE TRP 10 5.121 -5.267 1.863 61 HZ2 TRP 10 2HZ TRP 10 4.951 -1.265 4.830 62 HZ3 TRP 10 3HZ TRP 10 4.898 -5.498 4.302 63 HH2 TRP 10 HH TRP 10 4.815 -3.537 5.754 64 H ARG 11 H ARG 11 2.315 -2.924 0.374 65 HA ARG 11 HA ARG 11 2.143 -5.275 1.961 66 HB2 ARG 11 2HB ARG 11 1.706 -2.790 2.606 67 HB3 ARG 11 1HB ARG 11 0.077 -3.105 2.028 68 HG2 ARG 11 2HG ARG 11 1.358 -4.879 4.071 69 HG3 ARG 11 1HG ARG 11 0.576 -3.369 4.532 70 HD2 ARG 11 2HD ARG 11 -1.530 -4.109 3.750 71 HD3 ARG 11 1HD ARG 11 -0.814 -5.472 2.889 72 HE ARG 11 HE ARG 11 -1.513 -5.346 5.674 73 HH11 ARG 11 1HH1 ARG 11 0.412 -6.981 3.247 74 HH12 ARG 11 2HH1 ARG 11 0.772 -8.341 4.261 75 HH21 ARG 11 1HH2 ARG 11 -1.054 -7.153 7.014 76 HH22 ARG 11 2HH2 ARG 11 -0.068 -8.441 6.407 77 H CYS 12 H CYS 12 0.294 -3.968 -0.666 78 HA CYS 12 HA CYS 12 -1.906 -5.784 -0.400 79 HB2 CYS 12 2HB CYS 12 -2.089 -3.556 -1.504 80 HB3 CYS 12 1HB CYS 12 -1.075 -4.152 -2.810 81 HN1 NH2 13 1H CYS 12 1.278 -6.155 -1.622 82 HN2 NH2 13 2H CYS 12 0.921 -7.057 -3.049 Start of MODEL 19 1 H1 GLY 1 1HT GLY 1 -7.362 1.294 -1.405 2 H2 GLY 1 2HT GLY 1 -8.097 2.363 -0.318 3 H3 GLY 1 3HT GLY 1 -8.837 0.884 -0.676 4 HA2 GLY 1 1HA GLY 1 -7.560 1.123 1.534 5 HA3 GLY 1 2HA GLY 1 -7.363 -0.342 0.579 6 H CYS 2 H CYS 2 -5.278 -0.617 1.637 7 HA CYS 2 HA CYS 2 -3.228 1.309 1.408 8 HB2 CYS 2 2HB CYS 2 -3.514 -1.354 2.474 9 HB3 CYS 2 1HB CYS 2 -1.994 -1.196 1.603 10 H ABA 3 H ABA 3 -4.266 -1.309 -0.650 11 HA ABA 3 HA ABA 3 -2.004 -1.349 -2.350 12 HB3 ABA 3 1HB ABA 3 -4.828 -2.097 -3.131 13 HB2 ABA 3 2HB ABA 3 -3.769 -3.153 -2.202 14 HG1 ABA 3 2HG ABA 3 -2.317 -2.328 -4.471 15 HG2 ABA 3 1HG ABA 3 -2.938 -3.935 -4.091 16 H SER 4 H SER 4 -4.662 0.787 -2.034 17 HA SER 4 HA SER 4 -4.412 1.953 -4.659 18 HB2 SER 4 2HB SER 4 -6.007 3.116 -2.404 19 HB3 SER 4 1HB SER 4 -6.378 3.047 -4.118 20 HG SER 4 HG SER 4 -6.876 0.885 -3.931 21 H ASP 5 H ASP 5 -2.116 1.979 -2.927 22 HA ASP 5 HA ASP 5 -1.532 4.825 -2.910 23 HB2 ASP 5 2HB ASP 5 -2.327 4.529 -0.642 24 HB3 ASP 5 1HB ASP 5 -1.387 3.049 -0.465 25 HA PRO 6 HA PRO 6 2.106 2.903 -4.668 26 HB2 PRO 6 2HB PRO 6 3.720 5.139 -4.487 27 HB3 PRO 6 1HB PRO 6 2.604 4.807 -5.814 28 HG2 PRO 6 2HG PRO 6 2.244 6.572 -3.430 29 HG3 PRO 6 1HG PRO 6 1.740 6.837 -5.109 30 HD2 PRO 6 2HD PRO 6 -0.007 6.076 -3.216 31 HD3 PRO 6 1HD PRO 6 -0.136 5.496 -4.890 32 H ARG 7 H ARG 7 2.023 4.642 -1.653 33 HA ARG 7 HA ARG 7 4.603 3.792 -0.735 34 HB2 ARG 7 2HB ARG 7 3.604 5.889 -0.031 35 HB3 ARG 7 1HB ARG 7 2.245 5.047 0.663 36 HG2 ARG 7 2HG ARG 7 5.009 4.522 1.670 37 HG3 ARG 7 1HG ARG 7 4.131 5.957 2.191 38 HD2 ARG 7 2HD ARG 7 3.458 3.065 2.654 39 HD3 ARG 7 1HD ARG 7 3.703 4.342 3.842 40 HE ARG 7 HE ARG 7 1.454 4.800 2.093 41 HH11 ARG 7 1HH1 ARG 7 2.494 3.281 5.073 42 HH12 ARG 7 2HH1 ARG 7 0.889 3.168 5.714 43 HH21 ARG 7 1HH2 ARG 7 -0.629 4.644 2.903 44 HH22 ARG 7 2HH2 ARG 7 -0.905 3.951 4.471 45 H CYS 8 H CYS 8 1.248 2.854 -0.035 46 HA CYS 8 HA CYS 8 2.247 0.610 1.569 47 HB2 CYS 8 2HB CYS 8 0.387 2.257 2.319 48 HB3 CYS 8 1HB CYS 8 -0.652 1.321 1.250 49 H ALA 9 H ALA 9 1.921 0.967 -1.478 50 HA ALA 9 HA ALA 9 0.095 -0.872 -2.495 51 HB1 ALA 9 1HB ALA 9 1.253 -0.746 -4.538 52 HB2 ALA 9 2HB ALA 9 2.779 -0.360 -3.742 53 HB3 ALA 9 3HB ALA 9 1.473 0.826 -3.768 54 H TRP 10 H TRP 10 3.331 -1.422 -1.238 55 HA TRP 10 HA TRP 10 3.763 -3.984 -2.221 56 HB2 TRP 10 2HB TRP 10 5.365 -4.248 -0.353 57 HB3 TRP 10 1HB TRP 10 5.560 -2.737 -1.227 58 HD1 TRP 10 HD TRP 10 4.867 -0.479 0.065 59 HE1 TRP 10 1HE TRP 10 4.684 0.049 2.573 60 HE3 TRP 10 3HE TRP 10 4.753 -5.255 1.893 61 HZ2 TRP 10 2HZ TRP 10 4.526 -1.368 5.011 62 HZ3 TRP 10 3HZ TRP 10 4.596 -5.579 4.327 63 HH2 TRP 10 HH TRP 10 4.486 -3.676 5.852 64 H ARG 11 H ARG 11 1.632 -2.971 0.201 65 HA ARG 11 HA ARG 11 1.443 -5.311 1.744 66 HB2 ARG 11 2HB ARG 11 -0.513 -3.090 1.233 67 HB3 ARG 11 1HB ARG 11 -0.890 -4.443 2.291 68 HG2 ARG 11 2HG ARG 11 1.453 -2.588 2.650 69 HG3 ARG 11 1HG ARG 11 -0.089 -2.449 3.498 70 HD2 ARG 11 2HD ARG 11 1.782 -4.813 3.613 71 HD3 ARG 11 1HD ARG 11 1.613 -3.579 4.859 72 HE ARG 11 HE ARG 11 -0.042 -5.849 4.476 73 HH11 ARG 11 1HH1 ARG 11 -0.170 -2.488 5.462 74 HH12 ARG 11 2HH1 ARG 11 -1.592 -2.690 6.429 75 HH21 ARG 11 1HH2 ARG 11 -1.925 -6.118 5.751 76 HH22 ARG 11 2HH2 ARG 11 -2.591 -4.759 6.594 77 H CYS 12 H CYS 12 -0.357 -4.288 -1.108 78 HA CYS 12 HA CYS 12 -1.870 -6.752 -1.137 79 HB2 CYS 12 2HB CYS 12 -2.870 -5.875 -3.229 80 HB3 CYS 12 1HB CYS 12 -3.024 -4.768 -1.872 81 HN1 NH2 13 1H CYS 12 1.313 -6.698 -1.777 82 HN2 NH2 13 2H CYS 12 1.330 -6.415 -3.481 Start of MODEL 20 1 H1 GLY 1 1HT GLY 1 -7.175 2.599 -1.878 2 H2 GLY 1 2HT GLY 1 -6.422 3.926 -1.139 3 H3 GLY 1 3HT GLY 1 -8.069 3.630 -0.870 4 HA2 GLY 1 1HA GLY 1 -7.108 2.837 1.063 5 HA3 GLY 1 2HA GLY 1 -7.306 1.390 0.079 6 H CYS 2 H CYS 2 -5.547 0.361 1.208 7 HA CYS 2 HA CYS 2 -2.968 1.569 1.218 8 HB2 CYS 2 2HB CYS 2 -4.170 -0.817 2.313 9 HB3 CYS 2 1HB CYS 2 -2.604 -1.174 1.597 10 H ABA 3 H ABA 3 -4.436 -1.034 -0.668 11 HA ABA 3 HA ABA 3 -2.146 -1.525 -2.256 12 HB3 ABA 3 1HB ABA 3 -5.021 -2.029 -3.045 13 HB2 ABA 3 2HB ABA 3 -4.081 -3.107 -2.017 14 HG1 ABA 3 2HG ABA 3 -3.852 -2.583 -4.929 15 HG2 ABA 3 1HG ABA 3 -3.796 -4.107 -4.041 16 H SER 4 H SER 4 -4.826 0.694 -2.485 17 HA SER 4 HA SER 4 -4.022 1.664 -5.090 18 HB2 SER 4 2HB SER 4 -5.991 3.348 -4.018 19 HB3 SER 4 1HB SER 4 -6.236 2.038 -5.172 20 HG SER 4 HG SER 4 -7.107 0.865 -3.661 21 H ASP 5 H ASP 5 -2.038 1.891 -3.255 22 HA ASP 5 HA ASP 5 -1.608 4.759 -3.129 23 HB2 ASP 5 2HB ASP 5 -2.559 4.412 -0.941 24 HB3 ASP 5 1HB ASP 5 -1.606 2.949 -0.703 25 HA PRO 6 HA PRO 6 2.240 3.083 -4.652 26 HB2 PRO 6 2HB PRO 6 3.727 5.382 -4.234 27 HB3 PRO 6 1HB PRO 6 2.754 5.050 -5.669 28 HG2 PRO 6 2HG PRO 6 2.100 6.705 -3.273 29 HG3 PRO 6 1HG PRO 6 1.716 6.997 -4.979 30 HD2 PRO 6 2HD PRO 6 -0.128 6.087 -3.251 31 HD3 PRO 6 1HD PRO 6 -0.097 5.558 -4.947 32 H ARG 7 H ARG 7 1.842 4.597 -1.542 33 HA ARG 7 HA ARG 7 4.421 3.811 -0.526 34 HB2 ARG 7 2HB ARG 7 3.434 5.836 0.282 35 HB3 ARG 7 1HB ARG 7 1.960 5.006 0.738 36 HG2 ARG 7 2HG ARG 7 3.444 3.684 2.363 37 HG3 ARG 7 1HG ARG 7 4.633 4.962 2.082 38 HD2 ARG 7 2HD ARG 7 3.211 5.415 4.048 39 HD3 ARG 7 1HD ARG 7 3.039 6.644 2.792 40 HE ARG 7 HE ARG 7 0.880 5.906 2.368 41 HH11 ARG 7 1HH1 ARG 7 2.415 3.891 4.784 42 HH12 ARG 7 2HH1 ARG 7 0.976 2.997 5.140 43 HH21 ARG 7 1HH2 ARG 7 -1.007 4.716 2.804 44 HH22 ARG 7 2HH2 ARG 7 -0.985 3.472 4.011 45 H CYS 8 H CYS 8 1.054 2.868 0.141 46 HA CYS 8 HA CYS 8 2.011 0.581 1.683 47 HB2 CYS 8 2HB CYS 8 0.139 2.169 2.415 48 HB3 CYS 8 1HB CYS 8 -0.861 1.347 1.223 49 H ALA 9 H ALA 9 1.793 0.962 -1.392 50 HA ALA 9 HA ALA 9 0.040 -0.882 -2.495 51 HB1 ALA 9 1HB ALA 9 1.746 0.822 -3.567 52 HB2 ALA 9 2HB ALA 9 1.129 -0.565 -4.467 53 HB3 ALA 9 3HB ALA 9 2.728 -0.635 -3.726 54 H TRP 10 H TRP 10 3.245 -1.455 -1.139 55 HA TRP 10 HA TRP 10 3.620 -4.054 -2.072 56 HB2 TRP 10 2HB TRP 10 5.267 -4.300 -0.261 57 HB3 TRP 10 1HB TRP 10 5.450 -2.787 -1.136 58 HD1 TRP 10 HD TRP 10 4.770 -0.529 0.174 59 HE1 TRP 10 1HE TRP 10 4.665 -0.001 2.684 60 HE3 TRP 10 3HE TRP 10 4.754 -5.304 2.007 61 HZ2 TRP 10 2HZ TRP 10 4.598 -1.416 5.127 62 HZ3 TRP 10 3HZ TRP 10 4.678 -5.629 4.445 63 HH2 TRP 10 HH TRP 10 4.602 -3.724 5.971 64 H ARG 11 H ARG 11 1.574 -2.933 0.385 65 HA ARG 11 HA ARG 11 1.402 -5.248 1.968 66 HB2 ARG 11 2HB ARG 11 -0.435 -2.928 1.559 67 HB3 ARG 11 1HB ARG 11 -0.950 -4.308 2.521 68 HG2 ARG 11 2HG ARG 11 1.454 -2.569 3.035 69 HG3 ARG 11 1HG ARG 11 -0.057 -2.576 3.947 70 HD2 ARG 11 2HD ARG 11 1.892 -4.866 3.707 71 HD3 ARG 11 1HD ARG 11 1.676 -3.829 5.115 72 HE ARG 11 HE ARG 11 -0.803 -4.921 4.557 73 HH11 ARG 11 1HH1 ARG 11 2.372 -6.096 5.426 74 HH12 ARG 11 2HH1 ARG 11 1.777 -7.487 6.270 75 HH21 ARG 11 1HH2 ARG 11 -1.608 -6.761 5.676 76 HH22 ARG 11 2HH2 ARG 11 -0.496 -7.867 6.410 77 H CYS 12 H CYS 12 -0.508 -4.252 -0.824 78 HA CYS 12 HA CYS 12 -2.058 -6.692 -0.713 79 HB2 CYS 12 2HB CYS 12 -3.171 -5.877 -2.745 80 HB3 CYS 12 1HB CYS 12 -3.181 -4.670 -1.468 81 HN1 NH2 13 1H CYS 12 1.017 -6.387 -3.207 82 HN2 NH2 13 2H CYS 12 1.114 -6.726 -1.516