*HEADER TOXIN 27-APR-11 SMS21007 *TITLE ALPHA-CONOTOXIN IMI CYSTATHIONINE 1-3 *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 2 AND 8 (S *COMPND 7 OF CYS2 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 8 and name HB#) (resid 9 and name HN) 3.190 1.390 1.390 assign (resid 9 and name HA) (resid 10 and name HN) 2.365 0.565 0.565 assign (resid 10 and name HA) (resid 11 and name HN) 2.485 0.685 0.685 assign (resid 11 and name HA) (resid 12 and name HN) 2.455 0.655 0.655 assign (resid 12 and name HN) (resid 12 and name HB2) 2.690 0.890 0.890 assign (resid 12 and name HN) (resid 12 and name HB1) 2.690 0.890 0.890 assign (resid 4 and name HA) (resid 5 and name HN) 2.595 0.795 0.795 assign (resid 2 and name HA) (resid 3 and name HN) 2.365 0.565 0.565 assign (resid 5 and name HA) (resid 7 and name HN) 2.905 1.105 1.105 assign (resid 4 and name HB2) (resid 5 and name HN) 3.015 1.215 1.215 assign (resid 4 and name HB1) (resid 5 and name HN) 3.015 1.215 1.215 assign (resid 7 and name HB2) (resid 8 and name HN) 2.860 1.060 1.060 assign (resid 7 and name HB1) (resid 8 and name HN) 2.860 1.060 1.060 assign (resid 8 and name HB#) (resid 10 and name HN) 3.345 1.545 1.545 assign (resid 2 and name HB2) (resid 3 and name HN) 2.550 0.750 0.750 assign (resid 2 and name HB1) (resid 3 and name HN) 2.550 0.750 0.750 assign (resid 8 and name HA) (resid 10 and name HN) 2.705 0.905 0.905 assign (resid 7 and name HN) (resid 8 and name HB#) 3.640 1.840 1.840 assign (resid 9 and name HA) (resid 12 and name HN) 3.075 1.275 1.275 assign (resid 5 and name HN) (resid 8 and name HB#) 3.515 1.715 1.715 assign (resid 6 and name HA) (resid 7 and name HN) 2.535 0.735 0.735 assign (resid 2 and name HA) (resid 5 and name HB1) 2.970 1.170 1.170 assign (resid 3 and name HA) (resid 9 and name HA) 2.535 0.735 0.735 assign (resid 11 and name HB1) (resid 12 and name HN) 2.890 1.090 1.090 assign (resid 11 and name HB2) (resid 12 and name HN) 2.890 1.090 1.090 assign (resid 10 and name HB2) (resid 11 and name HN) 2.860 1.060 1.060 assign (resid 8 and name HN) (resid 9 and name HA) 2.970 1.170 1.170 assign (resid 7 and name HA) (resid 8 and name HN) 2.520 0.720 0.720 assign (resid 2 and name HA) (resid 5 and name HN) 2.750 0.950 0.950 assign (resid 3 and name HA) (resid 5 and name HN) 2.780 0.980 0.980 assign (resid 2 and name HA) (resid 5 and name HB2) 2.970 1.170 1.170 assign (resid 10 and name HB1) (resid 11 and name HN) 2.860 1.060 1.060 assign (resid 8 and name HN) (resid 9 and name HN) 2.100 0.300 0.300 assign (resid 7 and name HN) (resid 8 and name HN) 2.210 0.410 0.410 assign (resid 9 and name HN) (resid 10 and name HN) 2.300 0.500 0.500 assign (resid 11 and name HN) (resid 12 and name HN) 2.520 0.720 0.720 assign (resid 2 and name HN) (resid 3 and name HN) 2.300 0.500 0.500 assign (resid 2 and name HN) (resid 4 and name HN) 2.935 1.135 1.135 assign (resid 3 and name HN) (resid 5 and name HN) 3.215 1.415 1.415 assign (resid 3 and name HN) (resid 4 and name HN) 2.180 0.380 0.380 assign (resid 6 and name HD#) (resid 7 and name HN) 3.445 1.645 1.645 assign (resid 7 and name HG#) (resid 8 and name HN) 4.090 2.290 2.290 assign (resid 8 and name HA) (resid 10 and name HD1) 2.675 0.875 0.875 assign (resid 8 and name HA) (resid 10 and name HE1) 2.625 0.825 0.825 assign (resid 5 and name HB1) (resid 6 and name HD#) 4.095 2.295 2.295 assign (resid 2 and name HA) (resid 8 and name HB#) 4.090 2.290 2.290 assign (resid 9 and name HN) (resid 10 and name HD1) 3.370 1.570 1.570 assign (resid 10 and name HE3) (resid 11 and name HA) 3.420 1.620 1.620 assign (resid 10 and name HZ2) (resid 11 and name HG#) 4.090 2.290 2.290 assign (resid 2 and name HN) (resid 8 and name HB#) 4.090 2.290 2.290 assign (resid 8 and name HB#) (resid 10 and name HD1) 4.090 2.290 2.290 assign (resid 2 and name HB2) (resid 10 and name HE1) 3.555 1.755 1.755 assign (resid 2 and name HB1) (resid 10 and name HE1) 3.555 1.755 1.755 assign (resid 10 and name HE1) (resid 11 and name HG#) 4.090 2.290 2.290 assign (resid 5 and name HA) (resid 6 and name HD#) 2.870 1.070 1.070 assign (resid 6 and name HD#) (resid 7 and name HE) 4.095 2.295 2.295 assign (resid 8 and name HB#) (resid 10 and name HE1) 4.075 2.275 2.275 assign (resid 7 and name HD#) (resid 10 and name HE1) 4.090 2.290 2.290 assign (resid 5 and name HB2) (resid 6 and name HD#) 4.095 2.295 2.295 assign (resid 8 and name HN) (resid 10 and name HD1) 3.140 1.340 1.340 assign (resid 7 and name HG#) (resid 8 and name HB#) 4.530 2.730 2.730 assign (resid 9 and name HB#) (resid 10 and name HN) 3.120 1.320 1.320 assign (resid 8 and name HN) (resid 9 and name HB#) 3.975 2.175 2.175 assign (resid 5 and name HN) (resid 9 and name HB#) 3.865 2.065 2.065 assign (resid 8 and name HA) (resid 9 and name HB#) 3.445 1.645 1.645 assign (resid 9 and name HB#) (resid 10 and name HA) 4.160 2.360 2.360 assign (resid 9 and name HB#) (resid 10 and name HD1) 3.540 1.740 1.740 assign (resid 3 and name HN) (resid 9 and name HB#) 4.160 2.360 2.360 assign (resid 7 and name HN) (resid 9 and name HB#) 4.160 2.360 2.360 assign (resid 6 and name HA) (resid 9 and name HB#) 4.160 2.360 2.360 assign (resid 2 and name HN) (resid 3 and name HB#) 3.020 1.220 1.220 assign (resid 2 and name HA) (resid 5 and name HB#) 2.535 0.735 0.735 assign (resid 2 and name HB#) (resid 3 and name HN) 2.240 0.440 0.440 assign (resid 2 and name HB#) (resid 3 and name HB#) 3.490 1.690 1.690 assign (resid 2 and name HB#) (resid 5 and name HB#) 3.490 1.690 1.690 assign (resid 2 and name HB#) (resid 8 and name HB#) 3.450 1.650 1.650 assign (resid 2 and name HB#) (resid 10 and name HZ2) 3.570 1.770 1.770 assign (resid 3 and name HN) (resid 3 and name HB#) 2.050 0.250 0.250 assign (resid 3 and name HN) (resid 12 and name HB#) 3.440 1.640 1.640 assign (resid 3 and name HA) (resid 12 and name HB#) 3.155 1.355 1.355 assign (resid 3 and name HB#) (resid 4 and name HN) 2.590 0.790 0.790 assign (resid 3 and name HB#) (resid 9 and name HN) 3.570 1.770 1.770 assign (resid 3 and name HB#) (resid 9 and name HA) 3.570 1.770 1.770 assign (resid 3 and name HB#) (resid 10 and name HE1) 3.485 1.685 1.685 assign (resid 3 and name HB#) (resid 12 and name HB#) 2.620 0.820 0.820 assign (resid 4 and name HB#) (resid 5 and name HN) 2.585 0.785 0.785 assign (resid 5 and name HN) (resid 5 and name HB#) 2.145 0.345 0.345 assign (resid 5 and name HB#) (resid 7 and name HN) 2.765 0.965 0.965 assign (resid 5 and name HB#) (resid 7 and name HG#) 3.980 2.180 2.180 assign (resid 5 and name HB#) (resid 8 and name HN) 2.680 0.880 0.880 assign (resid 5 and name HB#) (resid 8 and name HB#) 3.980 2.180 2.180 assign (resid 6 and name HB#) (resid 7 and name HN) 2.850 1.050 1.050 assign (resid 6 and name HB#) (resid 8 and name HN) 3.225 1.425 1.425 assign (resid 7 and name HB#) (resid 8 and name HN) 2.540 0.740 0.740 assign (resid 10 and name HB#) (resid 11 and name HN) 2.585 0.785 0.785 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 1HT GLY 1 -4.915 6.304 -3.330 2 H2 GLY 1 2HT GLY 1 -4.760 4.619 -3.386 3 H3 GLY 1 3HT GLY 1 -4.217 5.563 -4.683 4 HA2 GLY 1 1HA GLY 1 -2.251 5.960 -3.742 5 HA3 GLY 1 2HA GLY 1 -3.013 6.332 -2.200 6 H ABA 2 H CTT 2 -0.610 4.656 -2.934 7 HA ABA 2 HA CTT 2 -1.205 1.937 -2.554 8 HB3 ABA 2 1HB CTT 2 1.287 1.949 -1.708 9 HB2 ABA 2 2HB CTT 2 1.269 3.590 -2.335 10 HG1 ABA 2 2HG CTT 2 1.948 2.586 -4.210 11 HG2 ABA 2 1HG CTT 2 0.228 2.305 -4.429 12 H CYS 3 H CYS 3 -0.392 4.490 -0.311 13 HA CYS 3 HA CYS 3 -0.086 2.895 1.972 14 HB2 CYS 3 2HB CYS 3 0.681 5.275 1.604 15 HB3 CYS 3 1HB CYS 3 -0.976 5.774 1.902 16 H SER 4 H SER 4 -2.860 4.268 0.415 17 HA SER 4 HA SER 4 -4.646 3.674 2.612 18 HB2 SER 4 2HB SER 4 -5.022 5.666 1.209 19 HB3 SER 4 1HB SER 4 -5.226 4.635 -0.203 20 HG SER 4 HG SER 4 -6.904 3.669 1.491 21 H ASP 5 H ASP 5 -3.292 2.041 0.003 22 HA ASP 5 HA ASP 5 -5.486 0.128 -0.242 23 HB2 ASP 5 2HB ASP 5 -4.648 0.864 -2.339 24 HB3 ASP 5 1HB ASP 5 -2.981 0.638 -1.836 25 HA PRO 6 HA PRO 6 -3.412 -2.575 2.609 26 HB2 PRO 6 2HB PRO 6 -4.873 -4.818 2.059 27 HB3 PRO 6 1HB PRO 6 -5.435 -3.511 3.106 28 HG2 PRO 6 2HG PRO 6 -6.066 -4.040 0.230 29 HG3 PRO 6 1HG PRO 6 -7.145 -3.516 1.537 30 HD2 PRO 6 2HD PRO 6 -6.170 -1.793 -0.295 31 HD3 PRO 6 1HD PRO 6 -6.459 -1.313 1.390 32 H ARG 7 H ARG 7 -3.707 -3.149 -0.778 33 HA ARG 7 HA ARG 7 -1.967 -5.448 -0.803 34 HB2 ARG 7 2HB ARG 7 -3.731 -5.176 -2.493 35 HB3 ARG 7 1HB ARG 7 -2.944 -3.720 -3.085 36 HG2 ARG 7 2HG ARG 7 -2.493 -5.651 -4.510 37 HG3 ARG 7 1HG ARG 7 -1.015 -5.014 -3.785 38 HD2 ARG 7 2HD ARG 7 -1.058 -7.457 -3.721 39 HD3 ARG 7 1HD ARG 7 -1.073 -6.770 -2.097 40 HE ARG 7 HE ARG 7 -3.718 -7.232 -2.951 41 HH11 ARG 7 1HH1 ARG 7 -0.859 -8.955 -1.918 42 HH12 ARG 7 2HH1 ARG 7 -1.735 -10.318 -1.307 43 HH21 ARG 7 1HH2 ARG 7 -4.894 -9.031 -2.146 44 HH22 ARG 7 2HH2 ARG 7 -4.042 -10.363 -1.440 45 H CYS 8 H CYS 8 -1.677 -2.034 -1.669 46 HA CYS 8 HA CYS 8 1.161 -2.352 -2.155 47 HB2 CYS 8 2HB CYS 8 -0.373 -1.011 -3.677 48 HB3 CYS 8 1HB CYS 8 -0.467 0.178 -2.384 49 H ALA 9 H ALA 9 -0.370 -2.375 0.493 50 HA ALA 9 HA ALA 9 0.627 -0.103 1.938 51 HB1 ALA 9 1HB ALA 9 -1.477 -1.439 2.467 52 HB2 ALA 9 2HB ALA 9 -0.448 -0.982 3.826 53 HB3 ALA 9 3HB ALA 9 -0.396 -2.629 3.195 54 H TRP 10 H TRP 10 2.612 -1.816 0.585 55 HA TRP 10 HA TRP 10 4.049 -3.218 2.601 56 HB2 TRP 10 2HB TRP 10 5.865 -3.335 0.896 57 HB3 TRP 10 1HB TRP 10 4.316 -3.919 0.311 58 HD1 TRP 10 HD TRP 10 3.135 -2.542 -1.634 59 HE1 TRP 10 1HE TRP 10 4.007 -0.767 -3.278 60 HE3 TRP 10 3HE TRP 10 7.539 -1.374 0.690 61 HZ2 TRP 10 2HZ TRP 10 6.269 0.895 -3.563 62 HZ3 TRP 10 3HZ TRP 10 9.004 0.312 -0.342 63 HH2 TRP 10 HH TRP 10 8.381 1.422 -2.425 64 H ARG 11 H ARG 11 4.195 -0.062 1.138 65 HA ARG 11 HA ARG 11 6.553 0.808 2.467 66 HB2 ARG 11 2HB ARG 11 5.725 3.089 1.713 67 HB3 ARG 11 1HB ARG 11 6.041 1.912 0.456 68 HG2 ARG 11 2HG ARG 11 3.694 1.485 0.185 69 HG3 ARG 11 1HG ARG 11 3.311 2.514 1.568 70 HD2 ARG 11 2HD ARG 11 4.705 3.494 -0.919 71 HD3 ARG 11 1HD ARG 11 2.959 3.577 -0.681 72 HE ARG 11 HE ARG 11 4.041 4.776 1.539 73 HH11 ARG 11 1HH1 ARG 11 4.310 5.303 -1.912 74 HH12 ARG 11 2HH1 ARG 11 4.498 7.019 -1.768 75 HH21 ARG 11 1HH2 ARG 11 4.285 7.044 1.737 76 HH22 ARG 11 2HH2 ARG 11 4.482 8.012 0.314 77 H CYS 12 H CYS 12 3.113 1.082 3.094 78 HA CYS 12 HA CYS 12 3.655 2.539 5.569 79 HB2 CYS 12 2HB CYS 12 1.140 2.097 3.965 80 HB3 CYS 12 1HB CYS 12 1.105 2.751 5.598 81 HN1 NH2 13 1H CYS 12 4.286 -0.462 6.114 82 HN2 NH2 13 2H CYS 12 2.985 -1.132 5.192 Start of MODEL 2 1 H1 GLY 1 1HT GLY 1 -3.950 5.987 -4.639 2 H2 GLY 1 2HT GLY 1 -4.656 6.624 -3.239 3 H3 GLY 1 3HT GLY 1 -4.576 4.946 -3.458 4 HA2 GLY 1 1HA GLY 1 -1.994 6.158 -3.622 5 HA3 GLY 1 2HA GLY 1 -2.781 6.477 -2.080 6 H ABA 2 H CTT 2 -0.462 4.708 -2.849 7 HA ABA 2 HA CTT 2 -1.237 2.012 -2.661 8 HB3 ABA 2 1HB CTT 2 1.241 1.850 -1.730 9 HB2 ABA 2 2HB CTT 2 1.322 3.495 -2.343 10 HG1 ABA 2 2HG CTT 2 1.933 2.526 -4.246 11 HG2 ABA 2 1HG CTT 2 0.214 2.214 -4.445 12 H CYS 3 H CYS 3 -0.357 4.381 -0.250 13 HA CYS 3 HA CYS 3 -0.188 2.638 1.941 14 HB2 CYS 3 2HB CYS 3 0.730 4.960 1.792 15 HB3 CYS 3 1HB CYS 3 -0.909 5.569 1.974 16 H SER 4 H SER 4 -2.857 4.198 0.383 17 HA SER 4 HA SER 4 -4.738 3.667 2.494 18 HB2 SER 4 2HB SER 4 -5.033 5.606 1.006 19 HB3 SER 4 1HB SER 4 -5.186 4.526 -0.377 20 HG SER 4 HG SER 4 -6.949 3.645 1.283 21 H ASP 5 H ASP 5 -3.377 1.965 -0.098 22 HA ASP 5 HA ASP 5 -5.552 0.030 -0.266 23 HB2 ASP 5 2HB ASP 5 -4.749 0.690 -2.390 24 HB3 ASP 5 1HB ASP 5 -3.072 0.554 -1.890 25 HA PRO 6 HA PRO 6 -3.433 -2.581 2.644 26 HB2 PRO 6 2HB PRO 6 -5.132 -4.727 1.565 27 HB3 PRO 6 1HB PRO 6 -5.047 -4.086 3.208 28 HG2 PRO 6 2HG PRO 6 -7.151 -3.597 1.617 29 HG3 PRO 6 1HG PRO 6 -6.549 -2.387 2.767 30 HD2 PRO 6 2HD PRO 6 -6.119 -2.570 -0.194 31 HD3 PRO 6 1HD PRO 6 -6.456 -1.142 0.809 32 H ARG 7 H ARG 7 -3.748 -3.242 -0.725 33 HA ARG 7 HA ARG 7 -1.962 -5.493 -0.722 34 HB2 ARG 7 2HB ARG 7 -3.698 -5.317 -2.418 35 HB3 ARG 7 1HB ARG 7 -3.008 -3.814 -3.004 36 HG2 ARG 7 2HG ARG 7 -2.406 -5.573 -4.504 37 HG3 ARG 7 1HG ARG 7 -0.959 -5.059 -3.637 38 HD2 ARG 7 2HD ARG 7 -2.640 -7.451 -2.890 39 HD3 ARG 7 1HD ARG 7 -1.178 -7.529 -3.873 40 HE ARG 7 HE ARG 7 -0.570 -6.194 -1.490 41 HH11 ARG 7 1HH1 ARG 7 -1.472 -9.397 -2.574 42 HH12 ARG 7 2HH1 ARG 7 -0.657 -10.210 -1.281 43 HH21 ARG 7 1HH2 ARG 7 0.506 -7.254 0.222 44 HH22 ARG 7 2HH2 ARG 7 0.476 -8.984 0.320 45 H CYS 8 H CYS 8 -1.703 -2.091 -1.667 46 HA CYS 8 HA CYS 8 1.143 -2.391 -2.115 47 HB2 CYS 8 2HB CYS 8 -0.402 -1.091 -3.671 48 HB3 CYS 8 1HB CYS 8 -0.492 0.128 -2.406 49 H ALA 9 H ALA 9 -0.426 -2.345 0.530 50 HA ALA 9 HA ALA 9 0.553 -0.036 1.921 51 HB1 ALA 9 1HB ALA 9 -0.655 -2.585 2.981 52 HB2 ALA 9 2HB ALA 9 -1.509 -1.082 2.632 53 HB3 ALA 9 3HB ALA 9 -0.324 -1.141 3.937 54 H TRP 10 H TRP 10 2.553 -1.786 0.616 55 HA TRP 10 HA TRP 10 4.014 -3.079 2.692 56 HB2 TRP 10 2HB TRP 10 5.805 -3.296 0.978 57 HB3 TRP 10 1HB TRP 10 4.249 -3.899 0.433 58 HD1 TRP 10 HD TRP 10 3.072 -2.631 -1.582 59 HE1 TRP 10 1HE TRP 10 3.937 -0.936 -3.312 60 HE3 TRP 10 3HE TRP 10 7.473 -1.334 0.680 61 HZ2 TRP 10 2HZ TRP 10 6.194 0.718 -3.680 62 HZ3 TRP 10 3HZ TRP 10 8.931 0.305 -0.434 63 HH2 TRP 10 HH TRP 10 8.304 1.308 -2.570 64 H ARG 11 H ARG 11 4.088 -0.009 1.073 65 HA ARG 11 HA ARG 11 6.480 0.977 2.221 66 HB2 ARG 11 2HB ARG 11 5.793 3.110 1.315 67 HB3 ARG 11 1HB ARG 11 5.476 1.849 0.140 68 HG2 ARG 11 2HG ARG 11 3.116 1.861 0.754 69 HG3 ARG 11 1HG ARG 11 3.431 3.124 1.944 70 HD2 ARG 11 2HD ARG 11 3.709 3.312 -1.052 71 HD3 ARG 11 1HD ARG 11 2.542 4.149 -0.032 72 HE ARG 11 HE ARG 11 5.143 5.025 -0.661 73 HH11 ARG 11 1HH1 ARG 11 2.976 4.876 2.103 74 HH12 ARG 11 2HH1 ARG 11 3.680 6.249 2.885 75 HH21 ARG 11 1HH2 ARG 11 6.064 6.836 0.381 76 HH22 ARG 11 2HH2 ARG 11 5.433 7.364 1.905 77 H CYS 12 H CYS 12 3.180 0.846 3.258 78 HA CYS 12 HA CYS 12 3.808 2.508 5.594 79 HB2 CYS 12 2HB CYS 12 1.221 1.902 4.179 80 HB3 CYS 12 1HB CYS 12 1.235 2.504 5.831 81 HN1 NH2 13 1H CYS 12 4.577 -0.570 6.029 82 HN2 NH2 13 2H CYS 12 3.169 -1.187 5.239 Start of MODEL 3 1 H1 GLY 1 1HT GLY 1 -3.664 6.301 -4.390 2 H2 GLY 1 2HT GLY 1 -4.492 6.814 -3.007 3 H3 GLY 1 3HT GLY 1 -4.373 5.161 -3.355 4 HA2 GLY 1 1HA GLY 1 -1.798 6.380 -3.207 5 HA3 GLY 1 2HA GLY 1 -2.712 6.598 -1.719 6 H ABA 2 H CTT 2 -0.333 4.867 -2.416 7 HA ABA 2 HA CTT 2 -1.199 2.177 -2.416 8 HB3 ABA 2 1HB CTT 2 1.254 1.899 -1.434 9 HB2 ABA 2 2HB CTT 2 1.404 3.545 -2.022 10 HG1 ABA 2 2HG CTT 2 1.892 2.692 -4.002 11 HG2 ABA 2 1HG CTT 2 0.212 2.173 -4.116 12 H CYS 3 H CYS 3 -0.369 4.424 0.118 13 HA CYS 3 HA CYS 3 -0.242 2.609 2.247 14 HB2 CYS 3 2HB CYS 3 0.485 5.067 2.193 15 HB3 CYS 3 1HB CYS 3 -1.201 5.455 2.511 16 H SER 4 H SER 4 -2.902 4.147 0.637 17 HA SER 4 HA SER 4 -4.875 3.328 2.589 18 HB2 SER 4 2HB SER 4 -5.184 5.423 1.341 19 HB3 SER 4 1HB SER 4 -5.183 4.532 -0.178 20 HG SER 4 HG SER 4 -7.012 3.343 1.119 21 H ASP 5 H ASP 5 -3.213 1.956 0.051 22 HA ASP 5 HA ASP 5 -5.277 0.034 -0.692 23 HB2 ASP 5 2HB ASP 5 -3.831 1.151 -2.415 24 HB3 ASP 5 1HB ASP 5 -2.437 0.350 -1.703 25 HA PRO 6 HA PRO 6 -3.684 -2.624 2.551 26 HB2 PRO 6 2HB PRO 6 -5.340 -4.657 1.181 27 HB3 PRO 6 1HB PRO 6 -5.380 -4.123 2.865 28 HG2 PRO 6 2HG PRO 6 -7.302 -3.406 1.159 29 HG3 PRO 6 1HG PRO 6 -6.700 -2.279 2.389 30 HD2 PRO 6 2HD PRO 6 -6.073 -2.400 -0.540 31 HD3 PRO 6 1HD PRO 6 -6.378 -0.983 0.488 32 H ARG 7 H ARG 7 -3.590 -3.281 -0.819 33 HA ARG 7 HA ARG 7 -1.810 -5.550 -0.617 34 HB2 ARG 7 2HB ARG 7 -3.137 -5.743 -2.495 35 HB3 ARG 7 1HB ARG 7 -3.133 -4.022 -2.811 36 HG2 ARG 7 2HG ARG 7 -0.607 -4.434 -3.350 37 HG3 ARG 7 1HG ARG 7 -1.146 -6.097 -3.581 38 HD2 ARG 7 2HD ARG 7 -1.135 -4.726 -5.662 39 HD3 ARG 7 1HD ARG 7 -2.702 -5.431 -5.270 40 HE ARG 7 HE ARG 7 -2.822 -2.949 -4.146 41 HH11 ARG 7 1HH1 ARG 7 -1.984 -4.076 -7.357 42 HH12 ARG 7 2HH1 ARG 7 -2.690 -2.714 -8.158 43 HH21 ARG 7 1HH2 ARG 7 -3.783 -1.168 -5.187 44 HH22 ARG 7 2HH2 ARG 7 -3.709 -1.054 -6.925 45 H CYS 8 H CYS 8 -1.625 -2.168 -1.549 46 HA CYS 8 HA CYS 8 1.233 -2.334 -1.930 47 HB2 CYS 8 2HB CYS 8 -0.353 -1.002 -3.435 48 HB3 CYS 8 1HB CYS 8 -0.433 0.167 -2.120 49 H ALA 9 H ALA 9 -0.380 -2.438 0.685 50 HA ALA 9 HA ALA 9 0.552 -0.180 2.190 51 HB1 ALA 9 1HB ALA 9 -0.364 -1.378 4.138 52 HB2 ALA 9 2HB ALA 9 -0.673 -2.774 3.107 53 HB3 ALA 9 3HB ALA 9 -1.521 -1.258 2.811 54 H TRP 10 H TRP 10 2.498 -2.017 0.840 55 HA TRP 10 HA TRP 10 3.979 -3.284 2.921 56 HB2 TRP 10 2HB TRP 10 5.666 -3.704 1.158 57 HB3 TRP 10 1HB TRP 10 4.051 -4.188 0.654 58 HD1 TRP 10 HD TRP 10 2.839 -2.616 -1.210 59 HE1 TRP 10 1HE TRP 10 3.829 -1.081 -3.024 60 HE3 TRP 10 3HE TRP 10 7.607 -2.210 0.592 61 HZ2 TRP 10 2HZ TRP 10 6.317 0.110 -3.629 62 HZ3 TRP 10 3HZ TRP 10 9.233 -0.863 -0.670 63 HH2 TRP 10 HH TRP 10 8.601 0.271 -2.737 64 H ARG 11 H ARG 11 4.261 -0.323 1.054 65 HA ARG 11 HA ARG 11 6.638 0.524 2.460 66 HB2 ARG 11 2HB ARG 11 6.571 2.419 0.965 67 HB3 ARG 11 1HB ARG 11 6.343 0.943 0.053 68 HG2 ARG 11 2HG ARG 11 3.941 1.369 -0.034 69 HG3 ARG 11 1HG ARG 11 4.174 2.857 0.883 70 HD2 ARG 11 2HD ARG 11 5.208 2.221 -1.875 71 HD3 ARG 11 1HD ARG 11 3.988 3.416 -1.440 72 HE ARG 11 HE ARG 11 6.780 3.802 -1.482 73 HH11 ARG 11 1HH1 ARG 11 3.982 4.647 0.459 74 HH12 ARG 11 2HH1 ARG 11 4.696 6.091 1.091 75 HH21 ARG 11 1HH2 ARG 11 7.716 5.714 -0.652 76 HH22 ARG 11 2HH2 ARG 11 6.820 6.699 0.455 77 H CYS 12 H CYS 12 3.267 0.884 2.673 78 HA CYS 12 HA CYS 12 3.412 2.413 5.087 79 HB2 CYS 12 2HB CYS 12 3.675 4.196 3.365 80 HB3 CYS 12 1HB CYS 12 2.146 3.702 2.653 81 HN1 NH2 13 1H CYS 12 0.767 2.042 6.122 82 HN2 NH2 13 2H CYS 12 1.426 0.462 5.889 Start of MODEL 4 1 H1 GLY 1 1HT GLY 1 -3.863 6.823 -3.927 2 H2 GLY 1 2HT GLY 1 -4.331 6.988 -2.308 3 H3 GLY 1 3HT GLY 1 -4.346 5.463 -3.041 4 HA2 GLY 1 1HA GLY 1 -1.771 6.432 -3.356 5 HA3 GLY 1 2HA GLY 1 -2.233 6.753 -1.688 6 H ABA 2 H CTT 2 -0.222 4.879 -2.472 7 HA ABA 2 HA CTT 2 -1.201 2.240 -2.560 8 HB3 ABA 2 1HB CTT 2 1.225 1.856 -1.483 9 HB2 ABA 2 2HB CTT 2 1.438 3.494 -2.082 10 HG1 ABA 2 2HG CTT 2 1.952 2.602 -4.033 11 HG2 ABA 2 1HG CTT 2 0.257 2.154 -4.190 12 H CYS 3 H CYS 3 -0.342 4.368 0.057 13 HA CYS 3 HA CYS 3 -0.360 2.506 2.147 14 HB2 CYS 3 2HB CYS 3 0.492 4.918 2.165 15 HB3 CYS 3 1HB CYS 3 -1.180 5.395 2.418 16 H SER 4 H SER 4 -2.889 4.095 0.428 17 HA SER 4 HA SER 4 -4.976 3.548 2.320 18 HB2 SER 4 2HB SER 4 -5.379 4.132 -0.610 19 HB3 SER 4 1HB SER 4 -6.420 4.558 0.749 20 HG SER 4 HG SER 4 -4.792 6.023 1.432 21 H ASP 5 H ASP 5 -3.343 1.865 -0.131 22 HA ASP 5 HA ASP 5 -5.432 -0.139 -0.504 23 HB2 ASP 5 2HB ASP 5 -4.364 0.626 -2.522 24 HB3 ASP 5 1HB ASP 5 -2.767 0.365 -1.841 25 HA PRO 6 HA PRO 6 -3.477 -2.624 2.671 26 HB2 PRO 6 2HB PRO 6 -5.169 -4.763 1.550 27 HB3 PRO 6 1HB PRO 6 -5.112 -4.127 3.196 28 HG2 PRO 6 2HG PRO 6 -7.173 -3.601 1.566 29 HG3 PRO 6 1HG PRO 6 -6.571 -2.398 2.722 30 HD2 PRO 6 2HD PRO 6 -6.111 -2.588 -0.230 31 HD3 PRO 6 1HD PRO 6 -6.411 -1.154 0.775 32 H ARG 7 H ARG 7 -3.667 -3.292 -0.696 33 HA ARG 7 HA ARG 7 -1.875 -5.557 -0.637 34 HB2 ARG 7 2HB ARG 7 -3.635 -5.341 -2.355 35 HB3 ARG 7 1HB ARG 7 -2.839 -3.903 -2.978 36 HG2 ARG 7 2HG ARG 7 -2.343 -5.842 -4.350 37 HG3 ARG 7 1HG ARG 7 -0.881 -5.237 -3.568 38 HD2 ARG 7 2HD ARG 7 -0.983 -7.674 -3.481 39 HD3 ARG 7 1HD ARG 7 -1.065 -6.975 -1.864 40 HE ARG 7 HE ARG 7 -3.674 -7.373 -2.837 41 HH11 ARG 7 1HH1 ARG 7 -0.912 -9.189 -1.701 42 HH12 ARG 7 2HH1 ARG 7 -1.853 -10.531 -1.141 43 HH21 ARG 7 1HH2 ARG 7 -4.934 -9.141 -2.100 44 HH22 ARG 7 2HH2 ARG 7 -4.153 -10.504 -1.372 45 H CYS 8 H CYS 8 -1.656 -2.121 -1.416 46 HA CYS 8 HA CYS 8 1.185 -2.393 -1.935 47 HB2 CYS 8 2HB CYS 8 -0.367 -1.033 -3.442 48 HB3 CYS 8 1HB CYS 8 -0.433 0.145 -2.136 49 H ALA 9 H ALA 9 -0.346 -2.480 0.704 50 HA ALA 9 HA ALA 9 0.612 -0.215 2.184 51 HB1 ALA 9 1HB ALA 9 -0.801 -0.892 3.776 52 HB2 ALA 9 2HB ALA 9 -0.166 -2.537 3.765 53 HB3 ALA 9 3HB ALA 9 -1.378 -2.052 2.579 54 H TRP 10 H TRP 10 2.584 -1.966 0.816 55 HA TRP 10 HA TRP 10 4.052 -3.276 2.885 56 HB2 TRP 10 2HB TRP 10 5.770 -3.633 1.133 57 HB3 TRP 10 1HB TRP 10 4.171 -4.157 0.625 58 HD1 TRP 10 HD TRP 10 2.926 -2.618 -1.243 59 HE1 TRP 10 1HE TRP 10 3.888 -1.071 -3.058 60 HE3 TRP 10 3HE TRP 10 7.675 -2.090 0.579 61 HZ2 TRP 10 2HZ TRP 10 6.345 0.185 -3.653 62 HZ3 TRP 10 3HZ TRP 10 9.272 -0.707 -0.680 63 HH2 TRP 10 HH TRP 10 8.620 0.406 -2.753 64 H ARG 11 H ARG 11 4.320 -0.276 1.081 65 HA ARG 11 HA ARG 11 6.661 0.570 2.555 66 HB2 ARG 11 2HB ARG 11 6.541 2.546 1.106 67 HB3 ARG 11 1HB ARG 11 6.524 1.058 0.188 68 HG2 ARG 11 2HG ARG 11 4.113 1.261 -0.113 69 HG3 ARG 11 1HG ARG 11 4.128 2.763 0.815 70 HD2 ARG 11 2HD ARG 11 5.608 2.275 -1.770 71 HD3 ARG 11 1HD ARG 11 4.101 3.177 -1.607 72 HE ARG 11 HE ARG 11 5.946 4.340 0.118 73 HH11 ARG 11 1HH1 ARG 11 5.592 3.856 -3.330 74 HH12 ARG 11 2HH1 ARG 11 6.454 5.295 -3.756 75 HH21 ARG 11 1HH2 ARG 11 7.093 6.246 -0.435 76 HH22 ARG 11 2HH2 ARG 11 7.311 6.659 -2.103 77 H CYS 12 H CYS 12 3.276 0.912 2.655 78 HA CYS 12 HA CYS 12 3.345 2.376 5.117 79 HB2 CYS 12 2HB CYS 12 3.615 4.216 3.473 80 HB3 CYS 12 1HB CYS 12 2.135 3.706 2.675 81 HN1 NH2 13 1H CYS 12 0.683 1.933 6.085 82 HN2 NH2 13 2H CYS 12 1.391 0.378 5.835 Start of MODEL 5 1 H1 GLY 1 1HT GLY 1 -4.110 7.450 -2.457 2 H2 GLY 1 2HT GLY 1 -4.122 6.130 -1.395 3 H3 GLY 1 3HT GLY 1 -4.819 5.990 -2.930 4 HA2 GLY 1 1HA GLY 1 -2.765 6.030 -4.029 5 HA3 GLY 1 2HA GLY 1 -1.947 6.598 -2.579 6 H ABA 2 H CTT 2 -0.471 4.778 -2.888 7 HA ABA 2 HA CTT 2 -1.358 2.100 -2.828 8 HB3 ABA 2 1HB CTT 2 1.132 1.839 -1.877 9 HB2 ABA 2 2HB CTT 2 1.255 3.466 -2.537 10 HG1 ABA 2 2HG CTT 2 1.695 2.524 -4.486 11 HG2 ABA 2 1HG CTT 2 0.010 2.022 -4.531 12 H CYS 3 H CYS 3 -0.383 4.350 -0.345 13 HA CYS 3 HA CYS 3 -0.297 2.552 1.807 14 HB2 CYS 3 2HB CYS 3 0.674 4.863 1.732 15 HB3 CYS 3 1HB CYS 3 -0.957 5.499 1.893 16 H SER 4 H SER 4 -2.876 4.096 0.148 17 HA SER 4 HA SER 4 -4.870 3.698 2.178 18 HB2 SER 4 2HB SER 4 -5.433 4.181 -0.739 19 HB3 SER 4 1HB SER 4 -6.355 4.715 0.666 20 HG SER 4 HG SER 4 -4.635 6.139 1.166 21 H ASP 5 H ASP 5 -3.418 1.882 -0.299 22 HA ASP 5 HA ASP 5 -5.591 -0.060 -0.453 23 HB2 ASP 5 2HB ASP 5 -4.634 0.651 -2.569 24 HB3 ASP 5 1HB ASP 5 -3.017 0.231 -2.019 25 HA PRO 6 HA PRO 6 -3.666 -2.565 2.642 26 HB2 PRO 6 2HB PRO 6 -4.972 -4.901 2.089 27 HB3 PRO 6 1HB PRO 6 -5.679 -3.565 3.002 28 HG2 PRO 6 2HG PRO 6 -6.009 -4.268 0.113 29 HG3 PRO 6 1HG PRO 6 -7.231 -3.734 1.282 30 HD2 PRO 6 2HD PRO 6 -6.174 -2.054 -0.533 31 HD3 PRO 6 1HD PRO 6 -6.618 -1.511 1.098 32 H ARG 7 H ARG 7 -3.542 -3.376 -0.710 33 HA ARG 7 HA ARG 7 -1.625 -5.521 -0.271 34 HB2 ARG 7 2HB ARG 7 -3.337 -5.746 -2.036 35 HB3 ARG 7 1HB ARG 7 -2.660 -4.350 -2.860 36 HG2 ARG 7 2HG ARG 7 -1.952 -6.459 -3.877 37 HG3 ARG 7 1HG ARG 7 -0.586 -5.541 -3.240 38 HD2 ARG 7 2HD ARG 7 -0.388 -7.920 -2.710 39 HD3 ARG 7 1HD ARG 7 -0.550 -6.946 -1.251 40 HE ARG 7 HE ARG 7 -3.092 -7.838 -2.072 41 HH11 ARG 7 1HH1 ARG 7 -0.128 -9.031 -0.658 42 HH12 ARG 7 2HH1 ARG 7 -0.893 -10.341 0.177 43 HH21 ARG 7 1HH2 ARG 7 -4.122 -9.569 -0.971 44 HH22 ARG 7 2HH2 ARG 7 -3.176 -10.649 -0.003 45 H CYS 8 H CYS 8 -1.699 -2.241 -1.578 46 HA CYS 8 HA CYS 8 1.148 -2.328 -2.081 47 HB2 CYS 8 2HB CYS 8 -0.574 -1.147 -3.592 48 HB3 CYS 8 1HB CYS 8 -0.572 0.123 -2.371 49 H ALA 9 H ALA 9 -0.421 -2.236 0.603 50 HA ALA 9 HA ALA 9 0.627 0.129 1.871 51 HB1 ALA 9 1HB ALA 9 -0.146 -1.473 3.934 52 HB2 ALA 9 2HB ALA 9 -1.160 -2.065 2.618 53 HB3 ALA 9 3HB ALA 9 -1.205 -0.361 3.068 54 H TRP 10 H TRP 10 2.459 -1.888 0.651 55 HA TRP 10 HA TRP 10 3.886 -3.177 2.721 56 HB2 TRP 10 2HB TRP 10 5.676 -3.445 0.988 57 HB3 TRP 10 1HB TRP 10 4.096 -4.017 0.480 58 HD1 TRP 10 HD TRP 10 2.895 -2.723 -1.510 59 HE1 TRP 10 1HE TRP 10 3.763 -1.068 -3.278 60 HE3 TRP 10 3HE TRP 10 7.397 -1.548 0.616 61 HZ2 TRP 10 2HZ TRP 10 6.058 0.510 -3.723 62 HZ3 TRP 10 3HZ TRP 10 8.873 0.035 -0.553 63 HH2 TRP 10 HH TRP 10 8.217 1.041 -2.678 64 H ARG 11 H ARG 11 4.151 -0.112 1.100 65 HA ARG 11 HA ARG 11 6.581 0.716 2.295 66 HB2 ARG 11 2HB ARG 11 5.833 2.990 1.485 67 HB3 ARG 11 1HB ARG 11 5.981 1.746 0.264 68 HG2 ARG 11 2HG ARG 11 3.525 1.411 0.379 69 HG3 ARG 11 1HG ARG 11 3.439 2.786 1.483 70 HD2 ARG 11 2HD ARG 11 4.581 2.884 -1.308 71 HD3 ARG 11 1HD ARG 11 2.944 3.383 -0.878 72 HE ARG 11 HE ARG 11 4.576 4.819 0.791 73 HH11 ARG 11 1HH1 ARG 11 4.379 4.429 -2.683 74 HH12 ARG 11 2HH1 ARG 11 4.891 6.048 -3.027 75 HH21 ARG 11 1HH2 ARG 11 5.251 6.963 0.346 76 HH22 ARG 11 2HH2 ARG 11 5.386 7.494 -1.298 77 H CYS 12 H CYS 12 3.215 1.015 3.148 78 HA CYS 12 HA CYS 12 3.856 2.669 5.464 79 HB2 CYS 12 2HB CYS 12 1.292 1.877 4.120 80 HB3 CYS 12 1HB CYS 12 1.274 2.483 5.773 81 HN1 NH2 13 1H CYS 12 4.678 -0.501 6.048 82 HN2 NH2 13 2H CYS 12 3.254 -1.027 5.221 Start of MODEL 6 1 H1 GLY 1 1HT GLY 1 -3.889 6.196 -1.458 2 H2 GLY 1 2HT GLY 1 -4.406 6.235 -3.069 3 H3 GLY 1 3HT GLY 1 -3.684 7.601 -2.383 4 HA2 GLY 1 1HA GLY 1 -2.238 6.238 -3.918 5 HA3 GLY 1 2HA GLY 1 -1.568 6.632 -2.340 6 H ABA 2 H CTT 2 -0.163 4.749 -2.669 7 HA ABA 2 HA CTT 2 -1.245 2.144 -2.900 8 HB3 ABA 2 1HB CTT 2 1.174 1.656 -1.814 9 HB2 ABA 2 2HB CTT 2 1.434 3.291 -2.408 10 HG1 ABA 2 2HG CTT 2 1.871 2.426 -4.383 11 HG2 ABA 2 1HG CTT 2 0.183 1.947 -4.493 12 H CYS 3 H CYS 3 -0.194 4.091 -0.176 13 HA CYS 3 HA CYS 3 -0.396 2.129 1.812 14 HB2 CYS 3 2HB CYS 3 0.794 4.291 2.041 15 HB3 CYS 3 1HB CYS 3 -0.755 5.121 2.065 16 H SER 4 H SER 4 -2.754 3.947 0.129 17 HA SER 4 HA SER 4 -4.868 3.745 2.028 18 HB2 SER 4 2HB SER 4 -5.173 4.113 -0.952 19 HB3 SER 4 1HB SER 4 -6.243 4.685 0.329 20 HG SER 4 HG SER 4 -4.517 6.065 1.012 21 H ASP 5 H ASP 5 -3.489 1.652 -0.303 22 HA ASP 5 HA ASP 5 -5.776 -0.190 -0.144 23 HB2 ASP 5 2HB ASP 5 -5.019 0.539 -2.426 24 HB3 ASP 5 1HB ASP 5 -3.470 -0.233 -2.108 25 HA PRO 6 HA PRO 6 -3.379 -2.640 2.675 26 HB2 PRO 6 2HB PRO 6 -5.038 -4.867 1.653 27 HB3 PRO 6 1HB PRO 6 -4.817 -4.299 3.311 28 HG2 PRO 6 2HG PRO 6 -7.081 -3.812 1.988 29 HG3 PRO 6 1HG PRO 6 -6.379 -2.603 3.079 30 HD2 PRO 6 2HD PRO 6 -6.321 -2.721 0.090 31 HD3 PRO 6 1HD PRO 6 -6.524 -1.318 1.159 32 H ARG 7 H ARG 7 -3.799 -3.469 -0.661 33 HA ARG 7 HA ARG 7 -1.879 -5.605 -0.675 34 HB2 ARG 7 2HB ARG 7 -3.757 -5.381 -2.316 35 HB3 ARG 7 1HB ARG 7 -2.912 -4.013 -3.026 36 HG2 ARG 7 2HG ARG 7 -2.512 -5.990 -4.337 37 HG3 ARG 7 1HG ARG 7 -1.012 -5.488 -3.552 38 HD2 ARG 7 2HD ARG 7 -1.326 -7.915 -3.433 39 HD3 ARG 7 1HD ARG 7 -1.327 -7.179 -1.831 40 HE ARG 7 HE ARG 7 -3.973 -7.350 -2.745 41 HH11 ARG 7 1HH1 ARG 7 -1.369 -9.434 -1.697 42 HH12 ARG 7 2HH1 ARG 7 -2.420 -10.678 -1.107 43 HH21 ARG 7 1HH2 ARG 7 -5.378 -8.985 -1.968 44 HH22 ARG 7 2HH2 ARG 7 -4.713 -10.421 -1.263 45 H CYS 8 H CYS 8 -1.786 -2.152 -1.400 46 HA CYS 8 HA CYS 8 1.065 -2.407 -1.963 47 HB2 CYS 8 2HB CYS 8 -0.523 -1.247 -3.621 48 HB3 CYS 8 1HB CYS 8 -0.569 0.073 -2.457 49 H ALA 9 H ALA 9 -0.457 -2.298 0.669 50 HA ALA 9 HA ALA 9 0.428 0.161 1.879 51 HB1 ALA 9 1HB ALA 9 -0.430 -2.139 3.550 52 HB2 ALA 9 2HB ALA 9 -1.619 -1.402 2.477 53 HB3 ALA 9 3HB ALA 9 -0.811 -0.424 3.704 54 H TRP 10 H TRP 10 2.328 -1.889 0.734 55 HA TRP 10 HA TRP 10 3.851 -2.913 2.889 56 HB2 TRP 10 2HB TRP 10 5.568 -3.388 1.186 57 HB3 TRP 10 1HB TRP 10 3.978 -3.947 0.701 58 HD1 TRP 10 HD TRP 10 2.817 -2.710 -1.374 59 HE1 TRP 10 1HE TRP 10 3.801 -1.295 -3.284 60 HE3 TRP 10 3HE TRP 10 7.409 -1.708 0.641 61 HZ2 TRP 10 2HZ TRP 10 6.211 0.053 -3.866 62 HZ3 TRP 10 3HZ TRP 10 8.999 -0.357 -0.663 63 HH2 TRP 10 HH TRP 10 8.411 0.504 -2.871 64 H ARG 11 H ARG 11 3.821 0.009 1.062 65 HA ARG 11 HA ARG 11 6.293 1.095 1.836 66 HB2 ARG 11 2HB ARG 11 3.714 2.438 1.014 67 HB3 ARG 11 1HB ARG 11 5.239 3.280 1.220 68 HG2 ARG 11 2HG ARG 11 6.223 1.804 -0.519 69 HG3 ARG 11 1HG ARG 11 4.614 1.134 -0.787 70 HD2 ARG 11 2HD ARG 11 5.169 2.880 -2.421 71 HD3 ARG 11 1HD ARG 11 3.781 3.323 -1.430 72 HE ARG 11 HE ARG 11 5.949 4.409 -0.146 73 HH11 ARG 11 1HH1 ARG 11 4.633 4.667 -3.380 74 HH12 ARG 11 2HH1 ARG 11 5.121 6.315 -3.590 75 HH21 ARG 11 1HH2 ARG 11 6.596 6.590 -0.415 76 HH22 ARG 11 2HH2 ARG 11 6.239 7.413 -1.898 77 H CYS 12 H CYS 12 3.130 1.086 3.352 78 HA CYS 12 HA CYS 12 4.063 2.796 5.520 79 HB2 CYS 12 2HB CYS 12 1.373 1.709 4.732 80 HB3 CYS 12 1HB CYS 12 1.637 2.376 6.339 81 HN1 NH2 13 1H CYS 12 4.980 -0.591 5.719 82 HN2 NH2 13 2H CYS 12 3.324 -0.916 5.347 Start of MODEL 7 1 H1 GLY 1 1HT GLY 1 -3.849 6.229 -1.410 2 H2 GLY 1 2HT GLY 1 -4.406 6.265 -3.008 3 H3 GLY 1 3HT GLY 1 -3.659 7.630 -2.346 4 HA2 GLY 1 1HA GLY 1 -2.250 6.276 -3.906 5 HA3 GLY 1 2HA GLY 1 -1.549 6.633 -2.333 6 H ABA 2 H CTT 2 -0.174 4.743 -2.693 7 HA ABA 2 HA CTT 2 -1.295 2.155 -2.961 8 HB3 ABA 2 1HB CTT 2 1.154 1.662 -1.890 9 HB2 ABA 2 2HB CTT 2 1.397 3.274 -2.551 10 HG1 ABA 2 2HG CTT 2 1.694 2.401 -4.548 11 HG2 ABA 2 1HG CTT 2 0.058 1.749 -4.508 12 H CYS 3 H CYS 3 -0.152 4.030 -0.217 13 HA CYS 3 HA CYS 3 -0.363 2.031 1.734 14 HB2 CYS 3 2HB CYS 3 0.886 4.123 2.039 15 HB3 CYS 3 1HB CYS 3 -0.619 5.032 2.017 16 H SER 4 H SER 4 -2.713 3.927 0.131 17 HA SER 4 HA SER 4 -4.801 3.743 2.053 18 HB2 SER 4 2HB SER 4 -5.131 4.118 -0.925 19 HB3 SER 4 1HB SER 4 -6.198 4.682 0.363 20 HG SER 4 HG SER 4 -4.467 6.057 1.049 21 H ASP 5 H ASP 5 -3.499 1.642 -0.320 22 HA ASP 5 HA ASP 5 -5.792 -0.186 -0.100 23 HB2 ASP 5 2HB ASP 5 -5.068 0.544 -2.405 24 HB3 ASP 5 1HB ASP 5 -3.532 -0.266 -2.117 25 HA PRO 6 HA PRO 6 -3.314 -2.636 2.654 26 HB2 PRO 6 2HB PRO 6 -4.655 -5.016 2.250 27 HB3 PRO 6 1HB PRO 6 -5.153 -3.755 3.381 28 HG2 PRO 6 2HG PRO 6 -6.129 -4.316 0.613 29 HG3 PRO 6 1HG PRO 6 -7.046 -3.824 2.049 30 HD2 PRO 6 2HD PRO 6 -6.432 -2.076 0.108 31 HD3 PRO 6 1HD PRO 6 -6.453 -1.595 1.817 32 H ARG 7 H ARG 7 -3.853 -3.451 -0.661 33 HA ARG 7 HA ARG 7 -1.984 -5.625 -0.769 34 HB2 ARG 7 2HB ARG 7 -3.915 -5.221 -2.366 35 HB3 ARG 7 1HB ARG 7 -2.941 -3.950 -3.090 36 HG2 ARG 7 2HG ARG 7 -2.688 -5.896 -4.421 37 HG3 ARG 7 1HG ARG 7 -1.180 -5.668 -3.533 38 HD2 ARG 7 2HD ARG 7 -1.878 -8.016 -3.537 39 HD3 ARG 7 1HD ARG 7 -1.867 -7.344 -1.906 40 HE ARG 7 HE ARG 7 -4.440 -7.042 -2.955 41 HH11 ARG 7 1HH1 ARG 7 -2.281 -9.605 -1.957 42 HH12 ARG 7 2HH1 ARG 7 -3.555 -10.687 -1.505 43 HH21 ARG 7 1HH2 ARG 7 -6.137 -8.458 -2.360 44 HH22 ARG 7 2HH2 ARG 7 -5.761 -10.031 -1.736 45 H CYS 8 H CYS 8 -1.810 -2.157 -1.333 46 HA CYS 8 HA CYS 8 1.029 -2.456 -1.950 47 HB2 CYS 8 2HB CYS 8 -0.536 -1.324 -3.636 48 HB3 CYS 8 1HB CYS 8 -0.613 0.011 -2.492 49 H ALA 9 H ALA 9 -0.442 -2.327 0.688 50 HA ALA 9 HA ALA 9 0.426 0.164 1.852 51 HB1 ALA 9 1HB ALA 9 -1.474 -1.780 2.514 52 HB2 ALA 9 2HB ALA 9 -1.100 -0.300 3.397 53 HB3 ALA 9 3HB ALA 9 -0.285 -1.807 3.816 54 H TRP 10 H TRP 10 2.356 -1.846 0.730 55 HA TRP 10 HA TRP 10 3.866 -2.870 2.897 56 HB2 TRP 10 2HB TRP 10 5.612 -3.302 1.202 57 HB3 TRP 10 1HB TRP 10 4.037 -3.904 0.722 58 HD1 TRP 10 HD TRP 10 2.865 -2.758 -1.381 59 HE1 TRP 10 1HE TRP 10 3.800 -1.313 -3.293 60 HE3 TRP 10 3HE TRP 10 7.378 -1.508 0.678 61 HZ2 TRP 10 2HZ TRP 10 6.147 0.150 -3.860 62 HZ3 TRP 10 3HZ TRP 10 8.913 -0.091 -0.621 63 HH2 TRP 10 HH TRP 10 8.309 0.720 -2.843 64 H ARG 11 H ARG 11 3.823 0.059 1.090 65 HA ARG 11 HA ARG 11 6.275 1.179 1.844 66 HB2 ARG 11 2HB ARG 11 3.659 2.539 1.181 67 HB3 ARG 11 1HB ARG 11 5.216 3.338 1.265 68 HG2 ARG 11 2HG ARG 11 6.031 1.926 -0.567 69 HG3 ARG 11 1HG ARG 11 4.438 1.174 -0.669 70 HD2 ARG 11 2HD ARG 11 4.667 2.895 -2.365 71 HD3 ARG 11 1HD ARG 11 3.448 3.360 -1.180 72 HE ARG 11 HE ARG 11 4.718 5.179 -0.665 73 HH11 ARG 11 1HH1 ARG 11 6.794 2.846 -2.257 74 HH12 ARG 11 2HH1 ARG 11 8.180 3.883 -2.251 75 HH21 ARG 11 1HH2 ARG 11 6.549 6.551 -0.656 76 HH22 ARG 11 2HH2 ARG 11 8.039 5.994 -1.339 77 H CYS 12 H CYS 12 3.128 1.147 3.410 78 HA CYS 12 HA CYS 12 4.088 2.811 5.594 79 HB2 CYS 12 2HB CYS 12 1.393 1.684 4.865 80 HB3 CYS 12 1HB CYS 12 1.690 2.410 6.441 81 HN1 NH2 13 1H CYS 12 5.007 -0.300 5.257 82 HN2 NH2 13 2H CYS 12 3.621 -1.116 5.888 Start of MODEL 8 1 H1 GLY 1 1HT GLY 1 -4.242 7.127 -2.991 2 H2 GLY 1 2HT GLY 1 -4.219 5.489 -3.417 3 H3 GLY 1 3HT GLY 1 -3.432 6.628 -4.392 4 HA2 GLY 1 1HA GLY 1 -1.575 6.517 -3.204 5 HA3 GLY 1 2HA GLY 1 -2.481 6.764 -1.716 6 H ABA 2 H CTT 2 -0.227 4.897 -2.414 7 HA ABA 2 HA CTT 2 -1.242 2.264 -2.515 8 HB3 ABA 2 1HB CTT 2 1.169 1.840 -1.456 9 HB2 ABA 2 2HB CTT 2 1.412 3.489 -2.011 10 HG1 ABA 2 2HG CTT 2 1.948 2.617 -3.971 11 HG2 ABA 2 1HG CTT 2 0.239 2.247 -4.171 12 H CYS 3 H CYS 3 -0.346 4.383 0.109 13 HA CYS 3 HA CYS 3 -0.354 2.526 2.194 14 HB2 CYS 3 2HB CYS 3 0.475 4.949 2.202 15 HB3 CYS 3 1HB CYS 3 -1.200 5.406 2.484 16 H SER 4 H SER 4 -2.923 4.087 0.507 17 HA SER 4 HA SER 4 -4.954 3.466 2.456 18 HB2 SER 4 2HB SER 4 -5.132 5.448 0.980 19 HB3 SER 4 1HB SER 4 -5.232 4.382 -0.419 20 HG SER 4 HG SER 4 -7.079 3.476 1.081 21 H ASP 5 H ASP 5 -3.342 1.822 -0.011 22 HA ASP 5 HA ASP 5 -5.484 -0.138 -0.391 23 HB2 ASP 5 2HB ASP 5 -4.512 0.727 -2.430 24 HB3 ASP 5 1HB ASP 5 -2.890 0.367 -1.859 25 HA PRO 6 HA PRO 6 -3.434 -2.660 2.688 26 HB2 PRO 6 2HB PRO 6 -5.110 -4.786 1.491 27 HB3 PRO 6 1HB PRO 6 -5.003 -4.253 3.171 28 HG2 PRO 6 2HG PRO 6 -7.125 -3.643 1.672 29 HG3 PRO 6 1HG PRO 6 -6.467 -2.488 2.845 30 HD2 PRO 6 2HD PRO 6 -6.159 -2.553 -0.131 31 HD3 PRO 6 1HD PRO 6 -6.393 -1.162 0.948 32 H ARG 7 H ARG 7 -3.688 -3.367 -0.661 33 HA ARG 7 HA ARG 7 -1.861 -5.575 -0.703 34 HB2 ARG 7 2HB ARG 7 -3.389 -5.599 -2.442 35 HB3 ARG 7 1HB ARG 7 -3.257 -3.878 -2.724 36 HG2 ARG 7 2HG ARG 7 -0.910 -4.358 -3.581 37 HG3 ARG 7 1HG ARG 7 -1.391 -6.059 -3.591 38 HD2 ARG 7 2HD ARG 7 -1.708 -4.843 -5.771 39 HD3 ARG 7 1HD ARG 7 -3.149 -5.640 -5.135 40 HE ARG 7 HE ARG 7 -3.069 -2.967 -4.215 41 HH11 ARG 7 1HH1 ARG 7 -3.590 -4.759 -7.186 42 HH12 ARG 7 2HH1 ARG 7 -4.683 -3.589 -7.843 43 HH21 ARG 7 1HH2 ARG 7 -4.509 -1.460 -5.046 44 HH22 ARG 7 2HH2 ARG 7 -5.211 -1.691 -6.616 45 H CYS 8 H CYS 8 -1.662 -2.136 -1.471 46 HA CYS 8 HA CYS 8 1.186 -2.361 -1.955 47 HB2 CYS 8 2HB CYS 8 -0.392 -1.006 -3.446 48 HB3 CYS 8 1HB CYS 8 -0.453 0.162 -2.131 49 H ALA 9 H ALA 9 -0.351 -2.483 0.684 50 HA ALA 9 HA ALA 9 0.599 -0.216 2.174 51 HB1 ALA 9 1HB ALA 9 -1.236 -2.360 2.604 52 HB2 ALA 9 2HB ALA 9 -1.051 -0.855 3.507 53 HB3 ALA 9 3HB ALA 9 -0.108 -2.275 3.958 54 H TRP 10 H TRP 10 2.564 -1.973 0.801 55 HA TRP 10 HA TRP 10 4.036 -3.286 2.864 56 HB2 TRP 10 2HB TRP 10 5.751 -3.635 1.102 57 HB3 TRP 10 1HB TRP 10 4.151 -4.164 0.603 58 HD1 TRP 10 HD TRP 10 2.884 -2.622 -1.249 59 HE1 TRP 10 1HE TRP 10 3.828 -1.069 -3.070 60 HE3 TRP 10 3HE TRP 10 7.648 -2.091 0.532 61 HZ2 TRP 10 2HZ TRP 10 6.278 0.192 -3.684 62 HZ3 TRP 10 3HZ TRP 10 9.232 -0.703 -0.739 63 HH2 TRP 10 HH TRP 10 8.560 0.413 -2.804 64 H ARG 11 H ARG 11 4.310 -0.282 1.065 65 HA ARG 11 HA ARG 11 6.654 0.554 2.534 66 HB2 ARG 11 2HB ARG 11 6.542 2.532 1.093 67 HB3 ARG 11 1HB ARG 11 6.510 1.047 0.169 68 HG2 ARG 11 2HG ARG 11 4.103 1.270 -0.127 69 HG3 ARG 11 1HG ARG 11 4.126 2.762 0.816 70 HD2 ARG 11 2HD ARG 11 5.600 2.296 -1.776 71 HD3 ARG 11 1HD ARG 11 4.097 3.202 -1.601 72 HE ARG 11 HE ARG 11 5.948 4.340 0.134 73 HH11 ARG 11 1HH1 ARG 11 5.599 3.884 -3.320 74 HH12 ARG 11 2HH1 ARG 11 6.456 5.331 -3.731 75 HH21 ARG 11 1HH2 ARG 11 7.089 6.254 -0.402 76 HH22 ARG 11 2HH2 ARG 11 7.307 6.683 -2.067 77 H CYS 12 H CYS 12 3.270 0.908 2.648 78 HA CYS 12 HA CYS 12 3.358 2.370 5.112 79 HB2 CYS 12 2HB CYS 12 3.621 4.205 3.456 80 HB3 CYS 12 1HB CYS 12 2.125 3.701 2.683 81 HN1 NH2 13 1H CYS 12 1.414 0.381 5.849 82 HN2 NH2 13 2H CYS 12 0.691 1.931 6.094 Start of MODEL 9 1 H1 GLY 1 1HT GLY 1 -4.185 6.183 -1.511 2 H2 GLY 1 2HT GLY 1 -4.797 5.492 -2.929 3 H3 GLY 1 3HT GLY 1 -4.375 7.129 -2.906 4 HA2 GLY 1 1HA GLY 1 -2.669 5.924 -4.056 5 HA3 GLY 1 2HA GLY 1 -2.041 6.510 -2.521 6 H ABA 2 H CTT 2 -0.431 4.749 -2.858 7 HA ABA 2 HA CTT 2 -1.219 2.037 -2.814 8 HB3 ABA 2 1HB CTT 2 1.267 1.869 -1.828 9 HB2 ABA 2 2HB CTT 2 1.342 3.496 -2.491 10 HG1 ABA 2 2HG CTT 2 1.512 2.740 -4.564 11 HG2 ABA 2 1HG CTT 2 0.164 1.629 -4.346 12 H CYS 3 H CYS 3 -0.329 4.320 -0.318 13 HA CYS 3 HA CYS 3 -0.272 2.486 1.815 14 HB2 CYS 3 2HB CYS 3 0.778 4.745 1.802 15 HB3 CYS 3 1HB CYS 3 -0.826 5.454 1.911 16 H SER 4 H SER 4 -2.818 4.123 0.180 17 HA SER 4 HA SER 4 -4.808 3.783 2.207 18 HB2 SER 4 2HB SER 4 -5.405 4.161 -0.715 19 HB3 SER 4 1HB SER 4 -6.279 4.789 0.682 20 HG SER 4 HG SER 4 -4.531 6.200 1.067 21 H ASP 5 H ASP 5 -3.444 1.911 -0.301 22 HA ASP 5 HA ASP 5 -5.603 -0.044 -0.319 23 HB2 ASP 5 2HB ASP 5 -4.871 0.486 -2.487 24 HB3 ASP 5 1HB ASP 5 -3.179 0.463 -2.022 25 HA PRO 6 HA PRO 6 -3.466 -2.526 2.684 26 HB2 PRO 6 2HB PRO 6 -5.122 -4.719 1.615 27 HB3 PRO 6 1HB PRO 6 -5.032 -4.080 3.259 28 HG2 PRO 6 2HG PRO 6 -7.157 -3.611 1.698 29 HG3 PRO 6 1HG PRO 6 -6.545 -2.385 2.825 30 HD2 PRO 6 2HD PRO 6 -6.175 -2.588 -0.140 31 HD3 PRO 6 1HD PRO 6 -6.484 -1.153 0.862 32 H ARG 7 H ARG 7 -3.683 -3.288 -0.680 33 HA ARG 7 HA ARG 7 -1.853 -5.497 -0.558 34 HB2 ARG 7 2HB ARG 7 -3.553 -4.242 -2.536 35 HB3 ARG 7 1HB ARG 7 -1.967 -4.601 -3.189 36 HG2 ARG 7 2HG ARG 7 -3.656 -6.627 -1.750 37 HG3 ARG 7 1HG ARG 7 -3.703 -6.386 -3.496 38 HD2 ARG 7 2HD ARG 7 -2.239 -8.231 -2.989 39 HD3 ARG 7 1HD ARG 7 -1.282 -6.881 -3.593 40 HE ARG 7 HE ARG 7 -1.340 -6.739 -0.799 41 HH11 ARG 7 1HH1 ARG 7 -0.052 -8.790 -3.319 42 HH12 ARG 7 2HH1 ARG 7 1.310 -9.309 -2.384 43 HH21 ARG 7 1HH2 ARG 7 0.455 -7.409 0.445 44 HH22 ARG 7 2HH2 ARG 7 1.600 -8.521 -0.231 45 H CYS 8 H CYS 8 -1.672 -2.134 -1.681 46 HA CYS 8 HA CYS 8 1.181 -2.383 -2.087 47 HB2 CYS 8 2HB CYS 8 -0.389 -1.137 -3.674 48 HB3 CYS 8 1HB CYS 8 -0.474 0.113 -2.439 49 H ALA 9 H ALA 9 -0.425 -2.279 0.545 50 HA ALA 9 HA ALA 9 0.557 0.065 1.877 51 HB1 ALA 9 1HB ALA 9 -1.112 -2.246 2.598 52 HB2 ALA 9 2HB ALA 9 -1.300 -0.539 2.996 53 HB3 ALA 9 3HB ALA 9 -0.178 -1.541 3.917 54 H TRP 10 H TRP 10 2.485 -1.867 0.650 55 HA TRP 10 HA TRP 10 3.941 -3.086 2.757 56 HB2 TRP 10 2HB TRP 10 5.727 -3.372 1.050 57 HB3 TRP 10 1HB TRP 10 4.162 -3.947 0.504 58 HD1 TRP 10 HD TRP 10 3.017 -2.666 -1.526 59 HE1 TRP 10 1HE TRP 10 3.927 -1.008 -3.268 60 HE3 TRP 10 3HE TRP 10 7.448 -1.463 0.730 61 HZ2 TRP 10 2HZ TRP 10 6.226 0.582 -3.650 62 HZ3 TRP 10 3HZ TRP 10 8.949 0.127 -0.397 63 HH2 TRP 10 HH TRP 10 8.350 1.127 -2.541 64 H ARG 11 H ARG 11 4.035 -0.053 1.089 65 HA ARG 11 HA ARG 11 6.449 0.946 2.167 66 HB2 ARG 11 2HB ARG 11 5.710 3.079 1.271 67 HB3 ARG 11 1HB ARG 11 5.399 1.801 0.112 68 HG2 ARG 11 2HG ARG 11 3.050 1.767 0.772 69 HG3 ARG 11 1HG ARG 11 3.360 3.052 1.939 70 HD2 ARG 11 2HD ARG 11 3.577 3.204 -1.065 71 HD3 ARG 11 1HD ARG 11 2.410 4.028 -0.034 72 HE ARG 11 HE ARG 11 4.975 4.958 -0.724 73 HH11 ARG 11 1HH1 ARG 11 2.880 4.781 2.096 74 HH12 ARG 11 2HH1 ARG 11 3.572 6.177 2.849 75 HH21 ARG 11 1HH2 ARG 11 5.877 6.799 0.282 76 HH22 ARG 11 2HH2 ARG 11 5.272 7.325 1.817 77 H CYS 12 H CYS 12 3.187 0.808 3.307 78 HA CYS 12 HA CYS 12 3.855 2.527 5.590 79 HB2 CYS 12 2HB CYS 12 1.242 1.803 4.284 80 HB3 CYS 12 1HB CYS 12 1.292 2.430 5.928 81 HN1 NH2 13 1H CYS 12 3.281 -1.163 5.263 82 HN2 NH2 13 2H CYS 12 4.693 -0.590 6.081 Start of MODEL 10 1 H1 GLY 1 1HT GLY 1 -4.452 6.386 -2.953 2 H2 GLY 1 2HT GLY 1 -3.624 7.590 -2.104 3 H3 GLY 1 3HT GLY 1 -3.910 6.086 -1.377 4 HA2 GLY 1 1HA GLY 1 -2.388 6.194 -3.893 5 HA3 GLY 1 2HA GLY 1 -1.583 6.623 -2.389 6 H ABA 2 H CTT 2 -0.211 4.742 -2.721 7 HA ABA 2 HA CTT 2 -1.273 2.126 -2.856 8 HB3 ABA 2 1HB CTT 2 1.177 1.681 -1.826 9 HB2 ABA 2 2HB CTT 2 1.405 3.305 -2.460 10 HG1 ABA 2 2HG CTT 2 1.779 2.415 -4.441 11 HG2 ABA 2 1HG CTT 2 0.102 1.883 -4.476 12 H CYS 3 H CYS 3 -0.247 4.169 -0.214 13 HA CYS 3 HA CYS 3 -0.322 2.254 1.829 14 HB2 CYS 3 2HB CYS 3 0.763 4.471 2.004 15 HB3 CYS 3 1HB CYS 3 -0.821 5.231 2.010 16 H SER 4 H SER 4 -2.791 3.993 0.188 17 HA SER 4 HA SER 4 -4.869 3.607 2.115 18 HB2 SER 4 2HB SER 4 -5.284 4.078 -0.834 19 HB3 SER 4 1HB SER 4 -6.292 4.607 0.514 20 HG SER 4 HG SER 4 -4.595 6.022 1.126 21 H ASP 5 H ASP 5 -3.406 1.784 -0.366 22 HA ASP 5 HA ASP 5 -5.554 -0.178 -0.558 23 HB2 ASP 5 2HB ASP 5 -4.545 0.423 -2.647 24 HB3 ASP 5 1HB ASP 5 -2.926 0.227 -1.998 25 HA PRO 6 HA PRO 6 -3.584 -2.553 2.686 26 HB2 PRO 6 2HB PRO 6 -4.978 -4.879 2.221 27 HB3 PRO 6 1HB PRO 6 -5.581 -3.535 3.196 28 HG2 PRO 6 2HG PRO 6 -6.167 -4.224 0.348 29 HG3 PRO 6 1HG PRO 6 -7.263 -3.624 1.606 30 HD2 PRO 6 2HD PRO 6 -6.284 -2.014 -0.318 31 HD3 PRO 6 1HD PRO 6 -6.576 -1.432 1.334 32 H ARG 7 H ARG 7 -3.742 -3.361 -0.654 33 HA ARG 7 HA ARG 7 -1.909 -5.592 -0.469 34 HB2 ARG 7 2HB ARG 7 -3.686 -5.509 -2.189 35 HB3 ARG 7 1HB ARG 7 -2.907 -4.106 -2.907 36 HG2 ARG 7 2HG ARG 7 -2.387 -6.124 -4.149 37 HG3 ARG 7 1HG ARG 7 -0.933 -5.452 -3.408 38 HD2 ARG 7 2HD ARG 7 -1.011 -7.882 -3.164 39 HD3 ARG 7 1HD ARG 7 -1.092 -7.077 -1.597 40 HE ARG 7 HE ARG 7 -3.701 -7.563 -2.525 41 HH11 ARG 7 1HH1 ARG 7 -0.914 -9.274 -1.294 42 HH12 ARG 7 2HH1 ARG 7 -1.837 -10.584 -0.637 43 HH21 ARG 7 1HH2 ARG 7 -4.940 -9.289 -1.659 44 HH22 ARG 7 2HH2 ARG 7 -4.140 -10.594 -0.848 45 H CYS 8 H CYS 8 -1.764 -2.226 -1.571 46 HA CYS 8 HA CYS 8 1.088 -2.479 -2.026 47 HB2 CYS 8 2HB CYS 8 -0.490 -1.291 -3.655 48 HB3 CYS 8 1HB CYS 8 -0.573 0.000 -2.462 49 H ALA 9 H ALA 9 -0.471 -2.338 0.609 50 HA ALA 9 HA ALA 9 0.437 0.072 1.864 51 HB1 ALA 9 1HB ALA 9 -0.562 -0.739 3.853 52 HB2 ALA 9 2HB ALA 9 -0.535 -2.402 3.267 53 HB3 ALA 9 3HB ALA 9 -1.617 -1.223 2.525 54 H TRP 10 H TRP 10 2.399 -1.883 0.673 55 HA TRP 10 HA TRP 10 3.935 -2.918 2.822 56 HB2 TRP 10 2HB TRP 10 5.675 -3.316 1.119 57 HB3 TRP 10 1HB TRP 10 4.105 -3.922 0.627 58 HD1 TRP 10 HD TRP 10 2.905 -2.707 -1.436 59 HE1 TRP 10 1HE TRP 10 3.840 -1.243 -3.333 60 HE3 TRP 10 3HE TRP 10 7.459 -1.566 0.593 61 HZ2 TRP 10 2HZ TRP 10 6.205 0.192 -3.901 62 HZ3 TRP 10 3HZ TRP 10 9.002 -0.151 -0.699 63 HH2 TRP 10 HH TRP 10 8.387 0.708 -2.899 64 H ARG 11 H ARG 11 3.820 0.021 1.042 65 HA ARG 11 HA ARG 11 6.253 1.183 1.838 66 HB2 ARG 11 2HB ARG 11 3.630 2.322 0.898 67 HB3 ARG 11 1HB ARG 11 4.984 3.354 1.327 68 HG2 ARG 11 2HG ARG 11 6.352 2.354 -0.385 69 HG3 ARG 11 1HG ARG 11 5.077 1.195 -0.763 70 HD2 ARG 11 2HD ARG 11 3.648 2.922 -1.588 71 HD3 ARG 11 1HD ARG 11 4.735 4.179 -0.993 72 HE ARG 11 HE ARG 11 4.924 2.776 -3.465 73 HH11 ARG 11 1HH1 ARG 11 6.852 4.321 -0.980 74 HH12 ARG 11 2HH1 ARG 11 8.202 4.612 -2.025 75 HH21 ARG 11 1HH2 ARG 11 6.708 3.158 -4.849 76 HH22 ARG 11 2HH2 ARG 11 8.119 3.950 -4.230 77 H CYS 12 H CYS 12 3.054 1.131 3.304 78 HA CYS 12 HA CYS 12 3.980 2.776 5.528 79 HB2 CYS 12 2HB CYS 12 1.272 1.805 4.647 80 HB3 CYS 12 1HB CYS 12 1.521 2.444 6.269 81 HN1 NH2 13 1H CYS 12 4.914 -0.520 5.723 82 HN2 NH2 13 2H CYS 12 3.304 -0.935 5.250 Start of MODEL 11 1 H1 GLY 1 1HT GLY 1 -4.151 6.928 -3.068 2 H2 GLY 1 2HT GLY 1 -4.179 5.267 -3.396 3 H3 GLY 1 3HT GLY 1 -3.419 6.329 -4.473 4 HA2 GLY 1 1HA GLY 1 -1.510 6.267 -3.363 5 HA3 GLY 1 2HA GLY 1 -2.344 6.589 -1.848 6 H ABA 2 H CTT 2 -0.142 4.664 -2.571 7 HA ABA 2 HA CTT 2 -1.150 2.041 -2.547 8 HB3 ABA 2 1HB CTT 2 1.241 1.596 -1.545 9 HB2 ABA 2 2HB CTT 2 1.508 3.273 -1.997 10 HG1 ABA 2 2HG CTT 2 2.187 2.320 -3.906 11 HG2 ABA 2 1HG CTT 2 0.473 2.407 -4.276 12 H CYS 3 H CYS 3 -0.201 4.217 0.015 13 HA CYS 3 HA CYS 3 -0.245 2.425 2.155 14 HB2 CYS 3 2HB CYS 3 0.699 4.748 2.132 15 HB3 CYS 3 1HB CYS 3 -0.946 5.363 2.229 16 H SER 4 H SER 4 -2.776 4.073 0.464 17 HA SER 4 HA SER 4 -4.818 3.496 2.421 18 HB2 SER 4 2HB SER 4 -4.928 5.523 1.006 19 HB3 SER 4 1HB SER 4 -5.064 4.505 -0.425 20 HG SER 4 HG SER 4 -6.946 3.622 1.050 21 H ASP 5 H ASP 5 -3.260 1.828 -0.038 22 HA ASP 5 HA ASP 5 -5.491 -0.006 -0.537 23 HB2 ASP 5 2HB ASP 5 -4.293 0.859 -2.499 24 HB3 ASP 5 1HB ASP 5 -2.775 0.253 -1.853 25 HA PRO 6 HA PRO 6 -3.768 -2.721 2.551 26 HB2 PRO 6 2HB PRO 6 -5.105 -4.992 1.776 27 HB3 PRO 6 1HB PRO 6 -5.795 -3.727 2.796 28 HG2 PRO 6 2HG PRO 6 -6.114 -4.177 -0.142 29 HG3 PRO 6 1HG PRO 6 -7.328 -3.691 1.055 30 HD2 PRO 6 2HD PRO 6 -6.200 -1.916 -0.620 31 HD3 PRO 6 1HD PRO 6 -6.632 -1.481 1.047 32 H ARG 7 H ARG 7 -3.711 -3.418 -0.823 33 HA ARG 7 HA ARG 7 -1.852 -5.610 -0.630 34 HB2 ARG 7 2HB ARG 7 -3.045 -5.952 -2.503 35 HB3 ARG 7 1HB ARG 7 -3.427 -4.260 -2.698 36 HG2 ARG 7 2HG ARG 7 -0.991 -4.043 -3.529 37 HG3 ARG 7 1HG ARG 7 -1.081 -5.797 -3.729 38 HD2 ARG 7 2HD ARG 7 -1.701 -4.455 -5.768 39 HD3 ARG 7 1HD ARG 7 -2.920 -5.614 -5.230 40 HE ARG 7 HE ARG 7 -3.384 -3.086 -4.031 41 HH11 ARG 7 1HH1 ARG 7 -3.625 -4.656 -7.160 42 HH12 ARG 7 2HH1 ARG 7 -4.984 -3.713 -7.665 43 HH21 ARG 7 1HH2 ARG 7 -5.182 -1.882 -4.655 44 HH22 ARG 7 2HH2 ARG 7 -5.874 -2.116 -6.235 45 H CYS 8 H CYS 8 -1.707 -2.239 -1.654 46 HA CYS 8 HA CYS 8 1.168 -2.403 -1.973 47 HB2 CYS 8 2HB CYS 8 -0.421 -1.157 -3.582 48 HB3 CYS 8 1HB CYS 8 -0.480 0.090 -2.342 49 H ALA 9 H ALA 9 -0.457 -2.451 0.598 50 HA ALA 9 HA ALA 9 0.207 -0.096 2.035 51 HB1 ALA 9 1HB ALA 9 -0.196 -2.521 3.630 52 HB2 ALA 9 2HB ALA 9 -1.495 -2.148 2.496 53 HB3 ALA 9 3HB ALA 9 -1.015 -0.962 3.709 54 H TRP 10 H TRP 10 2.237 -2.178 0.813 55 HA TRP 10 HA TRP 10 3.999 -2.866 2.897 56 HB2 TRP 10 2HB TRP 10 5.633 -3.312 1.137 57 HB3 TRP 10 1HB TRP 10 4.059 -3.943 0.677 58 HD1 TRP 10 HD TRP 10 2.864 -2.855 -1.429 59 HE1 TRP 10 1HE TRP 10 3.707 -1.312 -3.308 60 HE3 TRP 10 3HE TRP 10 7.304 -1.387 0.646 61 HZ2 TRP 10 2HZ TRP 10 5.962 0.293 -3.851 62 HZ3 TRP 10 3HZ TRP 10 8.748 0.146 -0.624 63 HH2 TRP 10 HH TRP 10 8.090 0.967 -2.827 64 H ARG 11 H ARG 11 3.552 -0.070 0.937 65 HA ARG 11 HA ARG 11 5.941 1.310 1.430 66 HB2 ARG 11 2HB ARG 11 4.252 1.860 -0.329 67 HB3 ARG 11 1HB ARG 11 3.208 2.501 0.931 68 HG2 ARG 11 2HG ARG 11 4.845 4.205 1.462 69 HG3 ARG 11 1HG ARG 11 5.956 3.535 0.265 70 HD2 ARG 11 2HD ARG 11 4.320 4.010 -1.505 71 HD3 ARG 11 1HD ARG 11 3.228 4.695 -0.303 72 HE ARG 11 HE ARG 11 4.417 6.632 -0.403 73 HH11 ARG 11 1HH1 ARG 11 6.470 4.065 -1.627 74 HH12 ARG 11 2HH1 ARG 11 7.770 5.130 -2.044 75 HH21 ARG 11 1HH2 ARG 11 6.134 8.038 -0.958 76 HH22 ARG 11 2HH2 ARG 11 7.577 7.393 -1.664 77 H CYS 12 H CYS 12 3.024 0.965 3.317 78 HA CYS 12 HA CYS 12 4.099 2.818 5.328 79 HB2 CYS 12 2HB CYS 12 1.313 1.956 4.637 80 HB3 CYS 12 1HB CYS 12 1.670 2.523 6.264 81 HN1 NH2 13 1H CYS 12 4.542 -0.863 6.295 82 HN2 NH2 13 2H CYS 12 4.906 0.015 4.852 Start of MODEL 12 1 H1 GLY 1 1HT GLY 1 -4.072 5.737 -4.663 2 H2 GLY 1 2HT GLY 1 -4.754 6.510 -3.321 3 H3 GLY 1 3HT GLY 1 -4.674 4.819 -3.373 4 HA2 GLY 1 1HA GLY 1 -2.105 6.055 -3.692 5 HA3 GLY 1 2HA GLY 1 -2.871 6.445 -2.158 6 H ABA 2 H CTT 2 -0.526 4.690 -2.865 7 HA ABA 2 HA CTT 2 -1.230 1.991 -2.513 8 HB3 ABA 2 1HB CTT 2 1.258 1.916 -1.640 9 HB2 ABA 2 2HB CTT 2 1.299 3.549 -2.288 10 HG1 ABA 2 2HG CTT 2 1.935 2.510 -4.158 11 HG2 ABA 2 1HG CTT 2 0.206 2.261 -4.362 12 H CYS 3 H CYS 3 -0.390 4.511 -0.253 13 HA CYS 3 HA CYS 3 -0.102 2.934 2.041 14 HB2 CYS 3 2HB CYS 3 0.570 5.358 1.657 15 HB3 CYS 3 1HB CYS 3 -1.103 5.776 1.994 16 H SER 4 H SER 4 -2.882 4.194 0.405 17 HA SER 4 HA SER 4 -4.699 3.503 2.569 18 HB2 SER 4 2HB SER 4 -5.056 5.564 1.237 19 HB3 SER 4 1HB SER 4 -5.278 4.578 -0.205 20 HG SER 4 HG SER 4 -6.950 3.541 1.408 21 H ASP 5 H ASP 5 -3.189 1.965 0.059 22 HA ASP 5 HA ASP 5 -5.355 0.050 -0.440 23 HB2 ASP 5 2HB ASP 5 -4.239 1.012 -2.410 24 HB3 ASP 5 1HB ASP 5 -2.683 0.457 -1.812 25 HA PRO 6 HA PRO 6 -3.341 -2.554 2.618 26 HB2 PRO 6 2HB PRO 6 -4.865 -4.782 2.079 27 HB3 PRO 6 1HB PRO 6 -5.354 -3.481 3.168 28 HG2 PRO 6 2HG PRO 6 -6.112 -3.952 0.316 29 HG3 PRO 6 1HG PRO 6 -7.115 -3.391 1.666 30 HD2 PRO 6 2HD PRO 6 -6.164 -1.697 -0.195 31 HD3 PRO 6 1HD PRO 6 -6.335 -1.217 1.506 32 H ARG 7 H ARG 7 -3.789 -3.200 -0.721 33 HA ARG 7 HA ARG 7 -2.079 -5.504 -0.885 34 HB2 ARG 7 2HB ARG 7 -3.776 -5.310 -2.517 35 HB3 ARG 7 1HB ARG 7 -3.352 -3.651 -2.881 36 HG2 ARG 7 2HG ARG 7 -1.167 -4.543 -3.786 37 HG3 ARG 7 1HG ARG 7 -1.887 -6.151 -3.662 38 HD2 ARG 7 2HD ARG 7 -2.111 -5.076 -5.914 39 HD3 ARG 7 1HD ARG 7 -3.637 -5.568 -5.176 40 HE ARG 7 HE ARG 7 -3.147 -2.901 -4.465 41 HH11 ARG 7 1HH1 ARG 7 -3.871 -4.748 -7.355 42 HH12 ARG 7 2HH1 ARG 7 -4.702 -3.440 -8.125 43 HH21 ARG 7 1HH2 ARG 7 -4.221 -1.213 -5.433 44 HH22 ARG 7 2HH2 ARG 7 -4.906 -1.401 -7.022 45 H CYS 8 H CYS 8 -1.754 -2.056 -1.433 46 HA CYS 8 HA CYS 8 1.070 -2.391 -2.056 47 HB2 CYS 8 2HB CYS 8 -0.468 -1.028 -3.571 48 HB3 CYS 8 1HB CYS 8 -0.521 0.162 -2.277 49 H ALA 9 H ALA 9 -0.338 -2.514 0.600 50 HA ALA 9 HA ALA 9 0.575 -0.208 2.052 51 HB1 ALA 9 1HB ALA 9 -1.034 -0.889 3.413 52 HB2 ALA 9 2HB ALA 9 -0.020 -2.256 3.876 53 HB3 ALA 9 3HB ALA 9 -1.170 -2.420 2.548 54 H TRP 10 H TRP 10 2.584 -1.872 0.641 55 HA TRP 10 HA TRP 10 4.126 -3.172 2.653 56 HB2 TRP 10 2HB TRP 10 5.881 -3.316 0.899 57 HB3 TRP 10 1HB TRP 10 4.328 -3.936 0.366 58 HD1 TRP 10 HD TRP 10 3.083 -2.629 -1.587 59 HE1 TRP 10 1HE TRP 10 3.892 -0.883 -3.294 60 HE3 TRP 10 3HE TRP 10 7.517 -1.333 0.611 61 HZ2 TRP 10 2HZ TRP 10 6.118 0.807 -3.669 62 HZ3 TRP 10 3HZ TRP 10 8.930 0.351 -0.494 63 HH2 TRP 10 HH TRP 10 8.245 1.398 -2.590 64 H ARG 11 H ARG 11 4.095 -0.073 1.083 65 HA ARG 11 HA ARG 11 6.470 0.950 2.258 66 HB2 ARG 11 2HB ARG 11 5.494 3.161 1.490 67 HB3 ARG 11 1HB ARG 11 5.765 1.959 0.244 68 HG2 ARG 11 2HG ARG 11 3.530 1.609 -0.106 69 HG3 ARG 11 1HG ARG 11 3.087 2.115 1.525 70 HD2 ARG 11 2HD ARG 11 4.123 3.990 -0.596 71 HD3 ARG 11 1HD ARG 11 2.409 3.700 -0.296 72 HE ARG 11 HE ARG 11 2.599 4.815 1.766 73 HH11 ARG 11 1HH1 ARG 11 5.629 4.828 0.005 74 HH12 ARG 11 2HH1 ARG 11 6.376 5.992 1.047 75 HH21 ARG 11 1HH2 ARG 11 3.581 6.341 3.146 76 HH22 ARG 11 2HH2 ARG 11 5.207 6.856 2.838 77 H CYS 12 H CYS 12 3.063 1.055 3.083 78 HA CYS 12 HA CYS 12 3.684 2.591 5.499 79 HB2 CYS 12 2HB CYS 12 1.125 2.136 3.974 80 HB3 CYS 12 1HB CYS 12 1.119 2.761 5.618 81 HN1 NH2 13 1H CYS 12 4.385 -0.345 6.076 82 HN2 NH2 13 2H CYS 12 3.074 -1.097 5.234 Start of MODEL 13 1 H1 GLY 1 1HT GLY 1 -4.677 6.115 -2.985 2 H2 GLY 1 2HT GLY 1 -3.899 7.475 -2.353 3 H3 GLY 1 3HT GLY 1 -4.021 6.063 -1.425 4 HA2 GLY 1 1HA GLY 1 -2.636 6.030 -4.031 5 HA3 GLY 1 2HA GLY 1 -1.795 6.581 -2.587 6 H ABA 2 H CTT 2 -0.350 4.756 -2.850 7 HA ABA 2 HA CTT 2 -1.255 2.090 -2.841 8 HB3 ABA 2 1HB CTT 2 1.201 1.813 -1.801 9 HB2 ABA 2 2HB CTT 2 1.351 3.441 -2.452 10 HG1 ABA 2 2HG CTT 2 1.880 2.481 -4.367 11 HG2 ABA 2 1HG CTT 2 0.184 2.043 -4.502 12 H CYS 3 H CYS 3 -0.361 4.306 -0.297 13 HA CYS 3 HA CYS 3 -0.353 2.466 1.821 14 HB2 CYS 3 2HB CYS 3 0.646 4.766 1.808 15 HB3 CYS 3 1HB CYS 3 -0.979 5.417 1.959 16 H SER 4 H SER 4 -2.877 4.029 0.108 17 HA SER 4 HA SER 4 -4.920 3.672 2.087 18 HB2 SER 4 2HB SER 4 -5.384 4.090 -0.861 19 HB3 SER 4 1HB SER 4 -6.382 4.619 0.495 20 HG SER 4 HG SER 4 -4.741 6.093 1.056 21 H ASP 5 H ASP 5 -3.441 1.787 -0.339 22 HA ASP 5 HA ASP 5 -5.592 -0.202 -0.375 23 HB2 ASP 5 2HB ASP 5 -4.754 0.487 -2.556 24 HB3 ASP 5 1HB ASP 5 -3.102 0.141 -2.070 25 HA PRO 6 HA PRO 6 -3.258 -2.447 2.727 26 HB2 PRO 6 2HB PRO 6 -4.639 -4.822 2.376 27 HB3 PRO 6 1HB PRO 6 -5.138 -3.513 3.450 28 HG2 PRO 6 2HG PRO 6 -6.073 -4.163 0.691 29 HG3 PRO 6 1HG PRO 6 -7.002 -3.577 2.084 30 HD2 PRO 6 2HD PRO 6 -6.294 -1.948 0.066 31 HD3 PRO 6 1HD PRO 6 -6.354 -1.380 1.747 32 H ARG 7 H ARG 7 -3.784 -3.335 -0.546 33 HA ARG 7 HA ARG 7 -1.960 -5.536 -0.671 34 HB2 ARG 7 2HB ARG 7 -3.807 -5.243 -2.258 35 HB3 ARG 7 1HB ARG 7 -3.076 -3.759 -2.844 36 HG2 ARG 7 2HG ARG 7 -1.055 -5.252 -3.425 37 HG3 ARG 7 1HG ARG 7 -2.205 -6.584 -3.264 38 HD2 ARG 7 2HD ARG 7 -2.239 -4.289 -5.197 39 HD3 ARG 7 1HD ARG 7 -2.284 -6.019 -5.536 40 HE ARG 7 HE ARG 7 -4.560 -5.389 -4.056 41 HH11 ARG 7 1HH1 ARG 7 -3.197 -4.618 -7.177 42 HH12 ARG 7 2HH1 ARG 7 -4.732 -4.371 -7.937 43 HH21 ARG 7 1HH2 ARG 7 -6.599 -5.062 -5.043 44 HH22 ARG 7 2HH2 ARG 7 -6.678 -4.625 -6.717 45 H CYS 8 H CYS 8 -1.756 -2.085 -1.435 46 HA CYS 8 HA CYS 8 1.079 -2.384 -2.010 47 HB2 CYS 8 2HB CYS 8 -0.511 -1.131 -3.590 48 HB3 CYS 8 1HB CYS 8 -0.531 0.138 -2.370 49 H ALA 9 H ALA 9 -0.393 -2.339 0.646 50 HA ALA 9 HA ALA 9 0.560 0.048 1.942 51 HB1 ALA 9 1HB ALA 9 -0.925 -0.476 3.509 52 HB2 ALA 9 2HB ALA 9 -0.179 -2.052 3.775 53 HB3 ALA 9 3HB ALA 9 -1.389 -1.851 2.508 54 H TRP 10 H TRP 10 2.459 -1.900 0.685 55 HA TRP 10 HA TRP 10 3.973 -3.086 2.768 56 HB2 TRP 10 2HB TRP 10 5.727 -3.372 1.030 57 HB3 TRP 10 1HB TRP 10 4.155 -3.968 0.525 58 HD1 TRP 10 HD TRP 10 2.967 -2.741 -1.511 59 HE1 TRP 10 1HE TRP 10 3.829 -1.098 -3.291 60 HE3 TRP 10 3HE TRP 10 7.409 -1.437 0.666 61 HZ2 TRP 10 2HZ TRP 10 6.095 0.525 -3.726 62 HZ3 TRP 10 3HZ TRP 10 8.869 0.161 -0.505 63 HH2 TRP 10 HH TRP 10 8.226 1.119 -2.655 64 H ARG 11 H ARG 11 4.028 -0.061 1.071 65 HA ARG 11 HA ARG 11 6.456 0.941 2.120 66 HB2 ARG 11 2HB ARG 11 5.742 3.059 1.196 67 HB3 ARG 11 1HB ARG 11 5.388 1.775 0.057 68 HG2 ARG 11 2HG ARG 11 3.050 1.804 0.721 69 HG3 ARG 11 1HG ARG 11 3.393 3.064 1.908 70 HD2 ARG 11 2HD ARG 11 3.609 3.267 -1.094 71 HD3 ARG 11 1HD ARG 11 2.451 4.085 -0.049 72 HE ARG 11 HE ARG 11 5.048 4.980 -0.698 73 HH11 ARG 11 1HH1 ARG 11 2.863 4.834 2.053 74 HH12 ARG 11 2HH1 ARG 11 3.564 6.206 2.840 75 HH21 ARG 11 1HH2 ARG 11 5.963 6.794 0.350 76 HH22 ARG 11 2HH2 ARG 11 5.324 7.323 1.870 77 H CYS 12 H CYS 12 3.192 0.841 3.266 78 HA CYS 12 HA CYS 12 3.856 2.607 5.510 79 HB2 CYS 12 2HB CYS 12 1.256 1.784 4.245 80 HB3 CYS 12 1HB CYS 12 1.290 2.407 5.891 81 HN1 NH2 13 1H CYS 12 4.757 -0.532 6.146 82 HN2 NH2 13 2H CYS 12 3.411 -1.057 5.197 Start of MODEL 14 1 H1 GLY 1 1HT GLY 1 -3.017 7.066 -4.250 2 H2 GLY 1 2HT GLY 1 -3.744 7.638 -2.833 3 H3 GLY 1 3HT GLY 1 -3.990 6.037 -3.323 4 HA2 GLY 1 1HA GLY 1 -1.211 6.695 -3.016 5 HA3 GLY 1 2HA GLY 1 -2.134 6.859 -1.527 6 H ABA 2 H CTT 2 -0.078 4.846 -2.437 7 HA ABA 2 HA CTT 2 -1.389 2.381 -2.864 8 HB3 ABA 2 1HB CTT 2 0.986 1.628 -1.795 9 HB2 ABA 2 2HB CTT 2 1.368 3.257 -2.338 10 HG1 ABA 2 2HG CTT 2 1.563 2.554 -4.417 11 HG2 ABA 2 1HG CTT 2 -0.071 1.901 -4.387 12 H CYS 3 H CYS 3 -0.307 4.056 -0.002 13 HA CYS 3 HA CYS 3 -0.520 1.976 1.845 14 HB2 CYS 3 2HB CYS 3 0.546 4.241 2.198 15 HB3 CYS 3 1HB CYS 3 -1.076 4.887 2.419 16 H SER 4 H SER 4 -2.920 3.901 0.302 17 HA SER 4 HA SER 4 -5.047 3.426 2.141 18 HB2 SER 4 2HB SER 4 -5.038 5.311 0.513 19 HB3 SER 4 1HB SER 4 -5.201 4.145 -0.798 20 HG SER 4 HG SER 4 -7.132 3.488 0.700 21 H ASP 5 H ASP 5 -3.551 1.651 -0.354 22 HA ASP 5 HA ASP 5 -5.724 -0.299 -0.530 23 HB2 ASP 5 2HB ASP 5 -4.761 0.501 -2.646 24 HB3 ASP 5 1HB ASP 5 -3.159 0.007 -2.118 25 HA PRO 6 HA PRO 6 -3.712 -2.639 2.691 26 HB2 PRO 6 2HB PRO 6 -5.238 -4.861 1.445 27 HB3 PRO 6 1HB PRO 6 -5.183 -4.342 3.133 28 HG2 PRO 6 2HG PRO 6 -7.296 -3.787 1.618 29 HG3 PRO 6 1HG PRO 6 -6.678 -2.602 2.783 30 HD2 PRO 6 2HD PRO 6 -6.373 -2.678 -0.188 31 HD3 PRO 6 1HD PRO 6 -6.608 -1.284 0.888 32 H ARG 7 H ARG 7 -3.700 -3.581 -0.627 33 HA ARG 7 HA ARG 7 -1.693 -5.625 -0.315 34 HB2 ARG 7 2HB ARG 7 -2.910 -6.195 -2.119 35 HB3 ARG 7 1HB ARG 7 -3.397 -4.550 -2.448 36 HG2 ARG 7 2HG ARG 7 -1.021 -4.236 -3.358 37 HG3 ARG 7 1HG ARG 7 -0.944 -6.002 -3.359 38 HD2 ARG 7 2HD ARG 7 -1.679 -5.000 -5.527 39 HD3 ARG 7 1HD ARG 7 -2.818 -6.154 -4.833 40 HE ARG 7 HE ARG 7 -3.536 -3.592 -3.946 41 HH11 ARG 7 1HH1 ARG 7 -3.392 -5.387 -6.954 42 HH12 ARG 7 2HH1 ARG 7 -4.727 -4.549 -7.668 43 HH21 ARG 7 1HH2 ARG 7 -5.299 -2.490 -4.861 44 HH22 ARG 7 2HH2 ARG 7 -5.816 -2.892 -6.477 45 H CYS 8 H CYS 8 -1.820 -2.321 -1.544 46 HA CYS 8 HA CYS 8 1.035 -2.345 -2.012 47 HB2 CYS 8 2HB CYS 8 -0.713 -1.217 -3.554 48 HB3 CYS 8 1HB CYS 8 -0.689 0.085 -2.368 49 H ALA 9 H ALA 9 -0.568 -2.221 0.662 50 HA ALA 9 HA ALA 9 0.408 0.199 1.877 51 HB1 ALA 9 1HB ALA 9 -1.134 -0.246 3.412 52 HB2 ALA 9 2HB ALA 9 -0.368 -1.785 3.804 53 HB3 ALA 9 3HB ALA 9 -1.553 -1.697 2.501 54 H TRP 10 H TRP 10 2.290 -1.819 0.723 55 HA TRP 10 HA TRP 10 3.775 -2.900 2.895 56 HB2 TRP 10 2HB TRP 10 5.460 -3.451 1.165 57 HB3 TRP 10 1HB TRP 10 3.848 -4.000 0.746 58 HD1 TRP 10 HD TRP 10 2.617 -2.754 -1.297 59 HE1 TRP 10 1HE TRP 10 3.553 -1.414 -3.284 60 HE3 TRP 10 3HE TRP 10 7.335 -1.885 0.471 61 HZ2 TRP 10 2HZ TRP 10 5.984 -0.176 -4.015 62 HZ3 TRP 10 3HZ TRP 10 8.908 -0.625 -0.940 63 HH2 TRP 10 HH TRP 10 8.244 0.211 -3.136 64 H ARG 11 H ARG 11 3.838 -0.029 0.990 65 HA ARG 11 HA ARG 11 6.365 0.975 1.641 66 HB2 ARG 11 2HB ARG 11 3.814 2.443 0.965 67 HB3 ARG 11 1HB ARG 11 5.408 3.174 1.009 68 HG2 ARG 11 2HG ARG 11 6.137 1.635 -0.770 69 HG3 ARG 11 1HG ARG 11 4.496 0.991 -0.845 70 HD2 ARG 11 2HD ARG 11 4.825 2.629 -2.597 71 HD3 ARG 11 1HD ARG 11 3.661 3.230 -1.418 72 HE ARG 11 HE ARG 11 5.067 4.969 -1.001 73 HH11 ARG 11 1HH1 ARG 11 6.956 2.407 -2.466 74 HH12 ARG 11 2HH1 ARG 11 8.418 3.334 -2.508 75 HH21 ARG 11 1HH2 ARG 11 6.998 6.196 -1.057 76 HH22 ARG 11 2HH2 ARG 11 8.441 5.492 -1.706 77 H CYS 12 H CYS 12 3.266 1.235 3.309 78 HA CYS 12 HA CYS 12 4.563 2.784 5.429 79 HB2 CYS 12 2HB CYS 12 2.171 3.131 6.205 80 HB3 CYS 12 1HB CYS 12 2.606 3.890 4.680 81 HN1 NH2 13 1H CYS 12 3.056 -0.699 5.281 82 HN2 NH2 13 2H CYS 12 4.745 -0.619 5.648 Start of MODEL 15 1 H1 GLY 1 1HT GLY 1 -4.140 6.122 -1.494 2 H2 GLY 1 2HT GLY 1 -4.750 5.906 -3.058 3 H3 GLY 1 3HT GLY 1 -4.127 7.409 -2.598 4 HA2 GLY 1 1HA GLY 1 -2.623 6.064 -4.046 5 HA3 GLY 1 2HA GLY 1 -1.920 6.605 -2.526 6 H ABA 2 H CTT 2 -0.396 4.802 -2.849 7 HA ABA 2 HA CTT 2 -1.273 2.117 -2.863 8 HB3 ABA 2 1HB CTT 2 1.208 1.876 -1.842 9 HB2 ABA 2 2HB CTT 2 1.324 3.490 -2.531 10 HG1 ABA 2 2HG CTT 2 1.558 2.669 -4.565 11 HG2 ABA 2 1HG CTT 2 0.097 1.702 -4.396 12 H CYS 3 H CYS 3 -0.348 4.323 -0.315 13 HA CYS 3 HA CYS 3 -0.325 2.455 1.784 14 HB2 CYS 3 2HB CYS 3 0.726 4.716 1.814 15 HB3 CYS 3 1HB CYS 3 -0.879 5.422 1.937 16 H SER 4 H SER 4 -2.855 4.061 0.123 17 HA SER 4 HA SER 4 -4.870 3.737 2.132 18 HB2 SER 4 2HB SER 4 -5.388 4.104 -0.813 19 HB3 SER 4 1HB SER 4 -6.345 4.682 0.552 20 HG SER 4 HG SER 4 -4.639 6.128 1.041 21 H ASP 5 H ASP 5 -3.468 1.847 -0.345 22 HA ASP 5 HA ASP 5 -5.608 -0.138 -0.324 23 HB2 ASP 5 2HB ASP 5 -4.886 0.443 -2.512 24 HB3 ASP 5 1HB ASP 5 -3.194 0.333 -2.066 25 HA PRO 6 HA PRO 6 -3.343 -2.476 2.718 26 HB2 PRO 6 2HB PRO 6 -4.680 -4.849 2.316 27 HB3 PRO 6 1HB PRO 6 -5.260 -3.536 3.343 28 HG2 PRO 6 2HG PRO 6 -6.011 -4.217 0.532 29 HG3 PRO 6 1HG PRO 6 -7.040 -3.664 1.867 30 HD2 PRO 6 2HD PRO 6 -6.250 -2.004 -0.096 31 HD3 PRO 6 1HD PRO 6 -6.435 -1.448 1.581 32 H ARG 7 H ARG 7 -3.708 -3.353 -0.583 33 HA ARG 7 HA ARG 7 -1.858 -5.542 -0.584 34 HB2 ARG 7 2HB ARG 7 -3.674 -5.308 -2.229 35 HB3 ARG 7 1HB ARG 7 -2.915 -3.854 -2.853 36 HG2 ARG 7 2HG ARG 7 -0.882 -5.412 -3.279 37 HG3 ARG 7 1HG ARG 7 -2.087 -6.700 -3.157 38 HD2 ARG 7 2HD ARG 7 -1.910 -4.460 -5.141 39 HD3 ARG 7 1HD ARG 7 -2.054 -6.192 -5.435 40 HE ARG 7 HE ARG 7 -4.182 -4.316 -4.982 41 HH11 ARG 7 1HH1 ARG 7 -3.273 -7.694 -4.806 42 HH12 ARG 7 2HH1 ARG 7 -4.907 -8.268 -4.784 43 HH21 ARG 7 1HH2 ARG 7 -6.335 -5.060 -4.943 44 HH22 ARG 7 2HH2 ARG 7 -6.659 -6.760 -4.865 45 H CYS 8 H CYS 8 -1.704 -2.137 -1.571 46 HA CYS 8 HA CYS 8 1.145 -2.373 -2.042 47 HB2 CYS 8 2HB CYS 8 -0.453 -1.140 -3.621 48 HB3 CYS 8 1HB CYS 8 -0.513 0.120 -2.394 49 H ALA 9 H ALA 9 -0.404 -2.315 0.601 50 HA ALA 9 HA ALA 9 0.551 0.058 1.915 51 HB1 ALA 9 1HB ALA 9 -1.530 -0.975 2.634 52 HB2 ALA 9 2HB ALA 9 -0.363 -0.940 3.956 53 HB3 ALA 9 3HB ALA 9 -0.661 -2.442 3.082 54 H TRP 10 H TRP 10 2.441 -1.928 0.678 55 HA TRP 10 HA TRP 10 3.944 -3.108 2.767 56 HB2 TRP 10 2HB TRP 10 5.697 -3.412 1.035 57 HB3 TRP 10 1HB TRP 10 4.119 -3.973 0.505 58 HD1 TRP 10 HD TRP 10 2.969 -2.685 -1.515 59 HE1 TRP 10 1HE TRP 10 3.875 -1.033 -3.266 60 HE3 TRP 10 3HE TRP 10 7.427 -1.513 0.704 61 HZ2 TRP 10 2HZ TRP 10 6.183 0.542 -3.665 62 HZ3 TRP 10 3HZ TRP 10 8.929 0.067 -0.436 63 HH2 TRP 10 HH TRP 10 8.319 1.072 -2.575 64 H ARG 11 H ARG 11 4.007 -0.081 1.082 65 HA ARG 11 HA ARG 11 6.435 0.923 2.125 66 HB2 ARG 11 2HB ARG 11 5.693 3.048 1.220 67 HB3 ARG 11 1HB ARG 11 5.366 1.763 0.073 68 HG2 ARG 11 2HG ARG 11 3.024 1.744 0.745 69 HG3 ARG 11 1HG ARG 11 3.346 3.027 1.912 70 HD2 ARG 11 2HD ARG 11 3.554 3.186 -1.092 71 HD3 ARG 11 1HD ARG 11 2.385 4.002 -0.059 72 HE ARG 11 HE ARG 11 4.948 4.943 -0.744 73 HH11 ARG 11 1HH1 ARG 11 2.847 4.753 2.070 74 HH12 ARG 11 2HH1 ARG 11 3.535 6.148 2.829 75 HH21 ARG 11 1HH2 ARG 11 5.846 6.782 0.269 76 HH22 ARG 11 2HH2 ARG 11 5.237 7.301 1.805 77 H CYS 12 H CYS 12 3.183 0.799 3.297 78 HA CYS 12 HA CYS 12 3.865 2.550 5.549 79 HB2 CYS 12 2HB CYS 12 1.250 1.767 4.290 80 HB3 CYS 12 1HB CYS 12 1.304 2.394 5.933 81 HN1 NH2 13 1H CYS 12 3.364 -1.138 5.262 82 HN2 NH2 13 2H CYS 12 4.758 -0.561 6.105 Start of MODEL 16 1 H1 GLY 1 1HT GLY 1 -4.868 6.470 -3.277 2 H2 GLY 1 2HT GLY 1 -4.780 4.780 -3.305 3 H3 GLY 1 3HT GLY 1 -4.216 5.678 -4.624 4 HA2 GLY 1 1HA GLY 1 -2.231 6.048 -3.703 5 HA3 GLY 1 2HA GLY 1 -2.963 6.415 -2.145 6 H ABA 2 H CTT 2 -0.606 4.708 -2.905 7 HA ABA 2 HA CTT 2 -1.260 1.994 -2.566 8 HB3 ABA 2 1HB CTT 2 1.245 1.953 -1.735 9 HB2 ABA 2 2HB CTT 2 1.250 3.588 -2.382 10 HG1 ABA 2 2HG CTT 2 1.848 2.582 -4.277 11 HG2 ABA 2 1HG CTT 2 0.128 2.251 -4.429 12 H CYS 3 H CYS 3 -0.397 4.504 -0.298 13 HA CYS 3 HA CYS 3 -0.068 2.902 1.974 14 HB2 CYS 3 2HB CYS 3 0.633 5.309 1.622 15 HB3 CYS 3 1HB CYS 3 -1.036 5.759 1.936 16 H SER 4 H SER 4 -2.870 4.241 0.424 17 HA SER 4 HA SER 4 -4.653 3.538 2.604 18 HB2 SER 4 2HB SER 4 -5.016 5.605 1.285 19 HB3 SER 4 1HB SER 4 -5.267 4.626 -0.156 20 HG SER 4 HG SER 4 -6.922 3.600 1.486 21 H ASP 5 H ASP 5 -3.211 2.001 0.040 22 HA ASP 5 HA ASP 5 -5.410 0.120 -0.430 23 HB2 ASP 5 2HB ASP 5 -4.229 1.065 -2.391 24 HB3 ASP 5 1HB ASP 5 -2.719 0.387 -1.796 25 HA PRO 6 HA PRO 6 -3.553 -2.569 2.612 26 HB2 PRO 6 2HB PRO 6 -4.972 -4.821 1.924 27 HB3 PRO 6 1HB PRO 6 -5.576 -3.543 2.983 28 HG2 PRO 6 2HG PRO 6 -6.084 -3.991 0.070 29 HG3 PRO 6 1HG PRO 6 -7.212 -3.481 1.340 30 HD2 PRO 6 2HD PRO 6 -6.161 -1.727 -0.405 31 HD3 PRO 6 1HD PRO 6 -6.478 -1.286 1.287 32 H ARG 7 H ARG 7 -3.706 -3.270 -0.756 33 HA ARG 7 HA ARG 7 -1.891 -5.499 -0.683 34 HB2 ARG 7 2HB ARG 7 -3.191 -5.775 -2.497 35 HB3 ARG 7 1HB ARG 7 -3.516 -4.066 -2.659 36 HG2 ARG 7 2HG ARG 7 -1.129 -3.918 -3.609 37 HG3 ARG 7 1HG ARG 7 -1.261 -5.672 -3.792 38 HD2 ARG 7 2HD ARG 7 -1.944 -4.327 -5.810 39 HD3 ARG 7 1HD ARG 7 -3.154 -5.467 -5.217 40 HE ARG 7 HE ARG 7 -3.527 -2.922 -4.015 41 HH11 ARG 7 1HH1 ARG 7 -3.941 -4.523 -7.109 42 HH12 ARG 7 2HH1 ARG 7 -5.315 -3.573 -7.556 43 HH21 ARG 7 1HH2 ARG 7 -5.344 -1.707 -4.561 44 HH22 ARG 7 2HH2 ARG 7 -6.118 -1.951 -6.103 45 H CYS 8 H CYS 8 -1.712 -2.116 -1.653 46 HA CYS 8 HA CYS 8 1.132 -2.334 -2.139 47 HB2 CYS 8 2HB CYS 8 -0.478 -1.014 -3.626 48 HB3 CYS 8 1HB CYS 8 -0.518 0.180 -2.333 49 H ALA 9 H ALA 9 -0.387 -2.380 0.529 50 HA ALA 9 HA ALA 9 0.615 -0.091 1.951 51 HB1 ALA 9 1HB ALA 9 -0.596 -2.642 3.004 52 HB2 ALA 9 2HB ALA 9 -1.465 -1.152 2.635 53 HB3 ALA 9 3HB ALA 9 -0.284 -1.183 3.946 54 H TRP 10 H TRP 10 2.580 -1.834 0.597 55 HA TRP 10 HA TRP 10 4.031 -3.220 2.610 56 HB2 TRP 10 2HB TRP 10 5.835 -3.348 0.886 57 HB3 TRP 10 1HB TRP 10 4.280 -3.940 0.326 58 HD1 TRP 10 HD TRP 10 3.068 -2.581 -1.613 59 HE1 TRP 10 1HE TRP 10 3.915 -0.821 -3.287 60 HE3 TRP 10 3HE TRP 10 7.505 -1.388 0.636 61 HZ2 TRP 10 2HZ TRP 10 6.171 0.841 -3.620 62 HZ3 TRP 10 3HZ TRP 10 8.952 0.290 -0.431 63 HH2 TRP 10 HH TRP 10 8.299 1.379 -2.516 64 H ARG 11 H ARG 11 4.182 -0.075 1.120 65 HA ARG 11 HA ARG 11 6.554 0.791 2.428 66 HB2 ARG 11 2HB ARG 11 5.740 3.069 1.653 67 HB3 ARG 11 1HB ARG 11 6.037 1.875 0.407 68 HG2 ARG 11 2HG ARG 11 3.666 1.446 0.200 69 HG3 ARG 11 1HG ARG 11 3.328 2.561 1.525 70 HD2 ARG 11 2HD ARG 11 4.695 3.347 -1.045 71 HD3 ARG 11 1HD ARG 11 2.963 3.522 -0.755 72 HE ARG 11 HE ARG 11 4.182 4.796 1.354 73 HH11 ARG 11 1HH1 ARG 11 4.322 5.115 -2.130 74 HH12 ARG 11 2HH1 ARG 11 4.583 6.826 -2.095 75 HH21 ARG 11 1HH2 ARG 11 4.522 7.058 1.410 76 HH22 ARG 11 2HH2 ARG 11 4.695 7.936 -0.074 77 H CYS 12 H CYS 12 3.120 1.089 3.076 78 HA CYS 12 HA CYS 12 3.682 2.579 5.526 79 HB2 CYS 12 2HB CYS 12 1.161 2.101 3.945 80 HB3 CYS 12 1HB CYS 12 1.118 2.743 5.582 81 HN1 NH2 13 1H CYS 12 3.018 -1.103 5.205 82 HN2 NH2 13 2H CYS 12 4.340 -0.421 6.090 Start of MODEL 17 1 H1 GLY 1 1HT GLY 1 -4.701 6.627 -3.186 2 H2 GLY 1 2HT GLY 1 -4.625 4.947 -3.391 3 H3 GLY 1 3HT GLY 1 -4.018 5.975 -4.591 4 HA2 GLY 1 1HA GLY 1 -2.047 6.165 -3.604 5 HA3 GLY 1 2HA GLY 1 -2.810 6.482 -2.050 6 H ABA 2 H CTT 2 -0.493 4.727 -2.833 7 HA ABA 2 HA CTT 2 -1.265 2.028 -2.635 8 HB3 ABA 2 1HB CTT 2 1.230 1.866 -1.752 9 HB2 ABA 2 2HB CTT 2 1.301 3.510 -2.372 10 HG1 ABA 2 2HG CTT 2 1.856 2.543 -4.292 11 HG2 ABA 2 1HG CTT 2 0.136 2.208 -4.440 12 H CYS 3 H CYS 3 -0.343 4.400 -0.239 13 HA CYS 3 HA CYS 3 -0.124 2.677 1.957 14 HB2 CYS 3 2HB CYS 3 0.718 5.029 1.791 15 HB3 CYS 3 1HB CYS 3 -0.938 5.583 1.990 16 H SER 4 H SER 4 -2.840 4.192 0.423 17 HA SER 4 HA SER 4 -4.701 3.532 2.535 18 HB2 SER 4 2HB SER 4 -4.998 5.570 1.167 19 HB3 SER 4 1HB SER 4 -5.196 4.570 -0.270 20 HG SER 4 HG SER 4 -6.927 3.594 1.342 21 H ASP 5 H ASP 5 -3.262 1.954 -0.049 22 HA ASP 5 HA ASP 5 -5.459 0.064 -0.461 23 HB2 ASP 5 2HB ASP 5 -4.306 0.963 -2.449 24 HB3 ASP 5 1HB ASP 5 -2.777 0.335 -1.845 25 HA PRO 6 HA PRO 6 -3.609 -2.579 2.628 26 HB2 PRO 6 2HB PRO 6 -5.244 -4.670 1.329 27 HB3 PRO 6 1HB PRO 6 -5.227 -4.143 3.015 28 HG2 PRO 6 2HG PRO 6 -7.251 -3.502 1.393 29 HG3 PRO 6 1HG PRO 6 -6.651 -2.361 2.612 30 HD2 PRO 6 2HD PRO 6 -6.162 -2.414 -0.341 31 HD3 PRO 6 1HD PRO 6 -6.452 -1.026 0.730 32 H ARG 7 H ARG 7 -3.715 -3.326 -0.735 33 HA ARG 7 HA ARG 7 -1.860 -5.520 -0.612 34 HB2 ARG 7 2HB ARG 7 -3.153 -5.843 -2.425 35 HB3 ARG 7 1HB ARG 7 -3.486 -4.140 -2.627 36 HG2 ARG 7 2HG ARG 7 -1.088 -4.002 -3.557 37 HG3 ARG 7 1HG ARG 7 -1.216 -5.759 -3.709 38 HD2 ARG 7 2HD ARG 7 -1.883 -4.451 -5.758 39 HD3 ARG 7 1HD ARG 7 -3.097 -5.582 -5.154 40 HE ARG 7 HE ARG 7 -3.487 -3.020 -3.999 41 HH11 ARG 7 1HH1 ARG 7 -3.860 -4.665 -7.075 42 HH12 ARG 7 2HH1 ARG 7 -5.232 -3.722 -7.552 43 HH21 ARG 7 1HH2 ARG 7 -5.300 -1.818 -4.581 44 HH22 ARG 7 2HH2 ARG 7 -6.054 -2.084 -6.130 45 H CYS 8 H CYS 8 -1.726 -2.152 -1.648 46 HA CYS 8 HA CYS 8 1.127 -2.342 -2.100 47 HB2 CYS 8 2HB CYS 8 -0.500 -1.072 -3.626 48 HB3 CYS 8 1HB CYS 8 -0.535 0.156 -2.366 49 H ALA 9 H ALA 9 -0.420 -2.346 0.555 50 HA ALA 9 HA ALA 9 0.531 -0.011 1.931 51 HB1 ALA 9 1HB ALA 9 -1.516 -1.609 2.441 52 HB2 ALA 9 2HB ALA 9 -0.698 -0.709 3.717 53 HB3 ALA 9 3HB ALA 9 -0.316 -2.410 3.455 54 H TRP 10 H TRP 10 2.489 -1.851 0.630 55 HA TRP 10 HA TRP 10 3.982 -3.096 2.700 56 HB2 TRP 10 2HB TRP 10 5.754 -3.325 0.965 57 HB3 TRP 10 1HB TRP 10 4.191 -3.931 0.443 58 HD1 TRP 10 HD TRP 10 2.983 -2.664 -1.556 59 HE1 TRP 10 1HE TRP 10 3.828 -0.981 -3.309 60 HE3 TRP 10 3HE TRP 10 7.428 -1.379 0.626 61 HZ2 TRP 10 2HZ TRP 10 6.087 0.659 -3.722 62 HZ3 TRP 10 3HZ TRP 10 8.876 0.245 -0.522 63 HH2 TRP 10 HH TRP 10 8.218 1.243 -2.650 64 H ARG 11 H ARG 11 4.046 -0.035 1.060 65 HA ARG 11 HA ARG 11 6.456 0.947 2.174 66 HB2 ARG 11 2HB ARG 11 5.776 3.073 1.253 67 HB3 ARG 11 1HB ARG 11 5.435 1.803 0.096 68 HG2 ARG 11 2HG ARG 11 3.083 1.844 0.728 69 HG3 ARG 11 1HG ARG 11 3.421 3.109 1.910 70 HD2 ARG 11 2HD ARG 11 3.673 3.283 -1.088 71 HD3 ARG 11 1HD ARG 11 2.522 4.132 -0.062 72 HE ARG 11 HE ARG 11 5.126 4.984 -0.715 73 HH11 ARG 11 1HH1 ARG 11 2.978 4.865 2.065 74 HH12 ARG 11 2HH1 ARG 11 3.700 6.236 2.836 75 HH21 ARG 11 1HH2 ARG 11 6.068 6.793 0.311 76 HH22 ARG 11 2HH2 ARG 11 5.454 7.333 1.839 77 H CYS 12 H CYS 12 3.164 0.852 3.245 78 HA CYS 12 HA CYS 12 3.830 2.534 5.557 79 HB2 CYS 12 2HB CYS 12 1.228 1.939 4.168 80 HB3 CYS 12 1HB CYS 12 1.254 2.540 5.821 81 HN1 NH2 13 1H CYS 12 4.587 -0.541 6.075 82 HN2 NH2 13 2H CYS 12 3.205 -1.145 5.229 Start of MODEL 18 1 H1 GLY 1 1HT GLY 1 -4.815 5.566 -3.067 2 H2 GLY 1 2HT GLY 1 -4.299 7.169 -2.920 3 H3 GLY 1 3HT GLY 1 -4.178 6.116 -1.597 4 HA2 GLY 1 1HA GLY 1 -2.694 5.834 -4.160 5 HA3 GLY 1 2HA GLY 1 -2.017 6.471 -2.667 6 H ABA 2 H CTT 2 -0.442 4.696 -2.881 7 HA ABA 2 HA CTT 2 -1.245 1.992 -2.769 8 HB3 ABA 2 1HB CTT 2 1.210 1.815 -1.746 9 HB2 ABA 2 2HB CTT 2 1.320 3.448 -2.394 10 HG1 ABA 2 2HG CTT 2 1.920 2.485 -4.291 11 HG2 ABA 2 1HG CTT 2 0.225 2.054 -4.469 12 H CYS 3 H CYS 3 -0.369 4.332 -0.313 13 HA CYS 3 HA CYS 3 -0.365 2.569 1.875 14 HB2 CYS 3 2HB CYS 3 0.644 4.876 1.742 15 HB3 CYS 3 1HB CYS 3 -0.980 5.524 1.921 16 H SER 4 H SER 4 -2.877 4.068 0.097 17 HA SER 4 HA SER 4 -4.915 3.833 2.105 18 HB2 SER 4 2HB SER 4 -5.404 4.152 -0.847 19 HB3 SER 4 1HB SER 4 -6.357 4.770 0.501 20 HG SER 4 HG SER 4 -4.619 6.193 0.975 21 H ASP 5 H ASP 5 -3.476 1.792 -0.208 22 HA ASP 5 HA ASP 5 -5.689 -0.144 -0.036 23 HB2 ASP 5 2HB ASP 5 -5.121 0.688 -2.310 24 HB3 ASP 5 1HB ASP 5 -3.487 0.082 -2.106 25 HA PRO 6 HA PRO 6 -2.939 -2.448 2.665 26 HB2 PRO 6 2HB PRO 6 -4.768 -4.653 1.880 27 HB3 PRO 6 1HB PRO 6 -4.286 -4.116 3.493 28 HG2 PRO 6 2HG PRO 6 -6.710 -3.558 2.539 29 HG3 PRO 6 1HG PRO 6 -5.819 -2.376 3.515 30 HD2 PRO 6 2HD PRO 6 -6.256 -2.453 0.560 31 HD3 PRO 6 1HD PRO 6 -6.205 -1.058 1.658 32 H ARG 7 H ARG 7 -3.892 -3.290 -0.521 33 HA ARG 7 HA ARG 7 -2.181 -5.478 -1.034 34 HB2 ARG 7 2HB ARG 7 -4.133 -4.852 -2.398 35 HB3 ARG 7 1HB ARG 7 -3.306 -3.391 -2.904 36 HG2 ARG 7 2HG ARG 7 -1.501 -5.159 -3.724 37 HG3 ARG 7 1HG ARG 7 -2.939 -6.186 -3.791 38 HD2 ARG 7 2HD ARG 7 -2.242 -3.783 -5.384 39 HD3 ARG 7 1HD ARG 7 -3.081 -5.257 -5.869 40 HE ARG 7 HE ARG 7 -4.256 -2.854 -4.700 41 HH11 ARG 7 1HH1 ARG 7 -4.760 -6.177 -5.715 42 HH12 ARG 7 2HH1 ARG 7 -6.481 -6.082 -5.577 43 HH21 ARG 7 1HH2 ARG 7 -6.471 -2.731 -4.483 44 HH22 ARG 7 2HH2 ARG 7 -7.471 -4.097 -4.875 45 H CYS 8 H CYS 8 -1.741 -1.998 -1.219 46 HA CYS 8 HA CYS 8 1.049 -2.430 -1.986 47 HB2 CYS 8 2HB CYS 8 -0.412 -1.180 -3.640 48 HB3 CYS 8 1HB CYS 8 -0.539 0.099 -2.440 49 H ALA 9 H ALA 9 -0.281 -2.393 0.680 50 HA ALA 9 HA ALA 9 0.692 0.039 1.913 51 HB1 ALA 9 1HB ALA 9 -1.151 -2.070 2.629 52 HB2 ALA 9 2HB ALA 9 -1.034 -0.418 3.236 53 HB3 ALA 9 3HB ALA 9 -0.046 -1.692 3.951 54 H TRP 10 H TRP 10 2.575 -1.875 0.673 55 HA TRP 10 HA TRP 10 4.014 -3.180 2.732 56 HB2 TRP 10 2HB TRP 10 5.820 -3.387 1.016 57 HB3 TRP 10 1HB TRP 10 4.257 -3.978 0.478 58 HD1 TRP 10 HD TRP 10 3.068 -2.684 -1.514 59 HE1 TRP 10 1HE TRP 10 3.936 -0.993 -3.246 60 HE3 TRP 10 3HE TRP 10 7.504 -1.443 0.710 61 HZ2 TRP 10 2HZ TRP 10 6.203 0.641 -3.628 62 HZ3 TRP 10 3HZ TRP 10 8.968 0.185 -0.411 63 HH2 TRP 10 HH TRP 10 8.330 1.205 -2.536 64 H ARG 11 H ARG 11 4.220 -0.081 1.161 65 HA ARG 11 HA ARG 11 6.615 0.785 2.407 66 HB2 ARG 11 2HB ARG 11 5.796 3.063 1.640 67 HB3 ARG 11 1HB ARG 11 6.044 1.858 0.395 68 HG2 ARG 11 2HG ARG 11 3.647 1.433 0.307 69 HG3 ARG 11 1HG ARG 11 3.387 2.628 1.580 70 HD2 ARG 11 2HD ARG 11 4.677 3.234 -1.078 71 HD3 ARG 11 1HD ARG 11 2.962 3.477 -0.734 72 HE ARG 11 HE ARG 11 4.291 4.826 1.255 73 HH11 ARG 11 1HH1 ARG 11 4.333 4.947 -2.244 74 HH12 ARG 11 2HH1 ARG 11 4.650 6.649 -2.313 75 HH21 ARG 11 1HH2 ARG 11 4.705 7.076 1.173 76 HH22 ARG 11 2HH2 ARG 11 4.860 7.865 -0.363 77 H CYS 12 H CYS 12 3.218 1.037 3.179 78 HA CYS 12 HA CYS 12 3.792 2.629 5.555 79 HB2 CYS 12 2HB CYS 12 1.256 1.868 4.130 80 HB3 CYS 12 1HB CYS 12 1.212 2.489 5.776 81 HN1 NH2 13 1H CYS 12 3.326 -1.090 5.300 82 HN2 NH2 13 2H CYS 12 4.682 -0.417 6.136 Start of MODEL 19 1 H1 GLY 1 1HT GLY 1 -3.881 6.761 -3.963 2 H2 GLY 1 2HT GLY 1 -4.323 7.042 -2.354 3 H3 GLY 1 3HT GLY 1 -4.378 5.472 -2.982 4 HA2 GLY 1 1HA GLY 1 -1.785 6.440 -3.370 5 HA3 GLY 1 2HA GLY 1 -2.244 6.753 -1.700 6 H ABA 2 H CTT 2 -0.228 4.893 -2.472 7 HA ABA 2 HA CTT 2 -1.199 2.250 -2.581 8 HB3 ABA 2 1HB CTT 2 1.226 1.877 -1.488 9 HB2 ABA 2 2HB CTT 2 1.434 3.510 -2.104 10 HG1 ABA 2 2HG CTT 2 1.927 2.621 -4.061 11 HG2 ABA 2 1HG CTT 2 0.247 2.108 -4.187 12 H CYS 3 H CYS 3 -0.346 4.362 0.057 13 HA CYS 3 HA CYS 3 -0.378 2.483 2.132 14 HB2 CYS 3 2HB CYS 3 0.481 4.896 2.166 15 HB3 CYS 3 1HB CYS 3 -1.192 5.371 2.429 16 H SER 4 H SER 4 -2.894 4.090 0.411 17 HA SER 4 HA SER 4 -4.994 3.551 2.288 18 HB2 SER 4 2HB SER 4 -5.374 4.134 -0.643 19 HB3 SER 4 1HB SER 4 -6.422 4.566 0.708 20 HG SER 4 HG SER 4 -4.776 6.012 1.406 21 H ASP 5 H ASP 5 -3.352 1.837 -0.132 22 HA ASP 5 HA ASP 5 -5.465 -0.171 -0.449 23 HB2 ASP 5 2HB ASP 5 -4.461 0.709 -2.503 24 HB3 ASP 5 1HB ASP 5 -2.858 0.283 -1.927 25 HA PRO 6 HA PRO 6 -3.304 -2.566 2.683 26 HB2 PRO 6 2HB PRO 6 -4.710 -4.892 2.196 27 HB3 PRO 6 1HB PRO 6 -5.247 -3.602 3.275 28 HG2 PRO 6 2HG PRO 6 -6.027 -4.157 0.445 29 HG3 PRO 6 1HG PRO 6 -7.032 -3.614 1.801 30 HD2 PRO 6 2HD PRO 6 -6.199 -1.914 -0.106 31 HD3 PRO 6 1HD PRO 6 -6.346 -1.410 1.591 32 H ARG 7 H ARG 7 -3.721 -3.342 -0.633 33 HA ARG 7 HA ARG 7 -1.915 -5.562 -0.751 34 HB2 ARG 7 2HB ARG 7 -3.599 -5.419 -2.410 35 HB3 ARG 7 1HB ARG 7 -3.190 -3.761 -2.794 36 HG2 ARG 7 2HG ARG 7 -1.001 -4.599 -3.677 37 HG3 ARG 7 1HG ARG 7 -1.629 -6.238 -3.471 38 HD2 ARG 7 2HD ARG 7 -1.900 -5.286 -5.777 39 HD3 ARG 7 1HD ARG 7 -3.394 -5.842 -5.021 40 HE ARG 7 HE ARG 7 -3.106 -3.123 -4.431 41 HH11 ARG 7 1HH1 ARG 7 -3.621 -5.131 -7.259 42 HH12 ARG 7 2HH1 ARG 7 -4.524 -3.918 -8.101 43 HH21 ARG 7 1HH2 ARG 7 -4.275 -1.557 -5.493 44 HH22 ARG 7 2HH2 ARG 7 -4.903 -1.857 -7.089 45 H CYS 8 H CYS 8 -1.679 -2.101 -1.309 46 HA CYS 8 HA CYS 8 1.161 -2.372 -1.891 47 HB2 CYS 8 2HB CYS 8 -0.396 -1.021 -3.412 48 HB3 CYS 8 1HB CYS 8 -0.447 0.168 -2.117 49 H ALA 9 H ALA 9 -0.313 -2.498 0.751 50 HA ALA 9 HA ALA 9 0.616 -0.194 2.206 51 HB1 ALA 9 1HB ALA 9 -0.550 -1.009 4.019 52 HB2 ALA 9 2HB ALA 9 -0.307 -2.692 3.553 53 HB3 ALA 9 3HB ALA 9 -1.462 -1.691 2.672 54 H TRP 10 H TRP 10 2.545 -2.021 0.840 55 HA TRP 10 HA TRP 10 4.046 -3.293 2.900 56 HB2 TRP 10 2HB TRP 10 5.740 -3.664 1.129 57 HB3 TRP 10 1HB TRP 10 4.132 -4.179 0.637 58 HD1 TRP 10 HD TRP 10 2.879 -2.638 -1.222 59 HE1 TRP 10 1HE TRP 10 3.833 -1.090 -3.043 60 HE3 TRP 10 3HE TRP 10 7.643 -2.123 0.564 61 HZ2 TRP 10 2HZ TRP 10 6.287 0.161 -3.654 62 HZ3 TRP 10 3HZ TRP 10 9.234 -0.741 -0.704 63 HH2 TRP 10 HH TRP 10 8.569 0.376 -2.770 64 H ARG 11 H ARG 11 4.284 -0.302 1.083 65 HA ARG 11 HA ARG 11 6.653 0.558 2.500 66 HB2 ARG 11 2HB ARG 11 6.559 2.474 1.032 67 HB3 ARG 11 1HB ARG 11 6.358 1.007 0.097 68 HG2 ARG 11 2HG ARG 11 3.945 1.395 0.020 69 HG3 ARG 11 1HG ARG 11 4.162 2.881 0.944 70 HD2 ARG 11 2HD ARG 11 5.193 2.271 -1.820 71 HD3 ARG 11 1HD ARG 11 3.966 3.455 -1.375 72 HE ARG 11 HE ARG 11 6.755 3.863 -1.430 73 HH11 ARG 11 1HH1 ARG 11 3.968 4.672 0.544 74 HH12 ARG 11 2HH1 ARG 11 4.680 6.115 1.182 75 HH21 ARG 11 1HH2 ARG 11 7.688 5.771 -0.589 76 HH22 ARG 11 2HH2 ARG 11 6.796 6.742 0.534 77 H CYS 12 H CYS 12 3.275 0.860 2.701 78 HA CYS 12 HA CYS 12 3.380 2.357 5.139 79 HB2 CYS 12 2HB CYS 12 3.608 4.184 3.483 80 HB3 CYS 12 1HB CYS 12 2.133 3.647 2.695 81 HN1 NH2 13 1H CYS 12 1.529 0.286 5.858 82 HN2 NH2 13 2H CYS 12 0.748 1.792 6.182 Start of MODEL 20 1 H1 GLY 1 1HT GLY 1 -4.375 5.474 -2.991 2 H2 GLY 1 2HT GLY 1 -3.868 6.750 -3.981 3 H3 GLY 1 3HT GLY 1 -4.322 7.050 -2.379 4 HA2 GLY 1 1HA GLY 1 -1.777 6.445 -3.362 5 HA3 GLY 1 2HA GLY 1 -2.254 6.753 -1.696 6 H ABA 2 H CTT 2 -0.228 4.893 -2.470 7 HA ABA 2 HA CTT 2 -1.202 2.252 -2.579 8 HB3 ABA 2 1HB CTT 2 1.224 1.876 -1.487 9 HB2 ABA 2 2HB CTT 2 1.433 3.509 -2.101 10 HG1 ABA 2 2HG CTT 2 1.923 2.623 -4.060 11 HG2 ABA 2 1HG CTT 2 0.244 2.107 -4.186 12 H CYS 3 H CYS 3 -0.347 4.363 0.058 13 HA CYS 3 HA CYS 3 -0.379 2.484 2.133 14 HB2 CYS 3 2HB CYS 3 0.477 4.899 2.167 15 HB3 CYS 3 1HB CYS 3 -1.196 5.372 2.432 16 H SER 4 H SER 4 -2.897 4.090 0.412 17 HA SER 4 HA SER 4 -4.997 3.550 2.289 18 HB2 SER 4 2HB SER 4 -5.375 4.134 -0.642 19 HB3 SER 4 1HB SER 4 -6.424 4.564 0.709 20 HG SER 4 HG SER 4 -4.780 6.013 1.408 21 H ASP 5 H ASP 5 -3.354 1.837 -0.130 22 HA ASP 5 HA ASP 5 -5.464 -0.171 -0.448 23 HB2 ASP 5 2HB ASP 5 -4.461 0.709 -2.501 24 HB3 ASP 5 1HB ASP 5 -2.858 0.284 -1.927 25 HA PRO 6 HA PRO 6 -3.302 -2.566 2.683 26 HB2 PRO 6 2HB PRO 6 -4.709 -4.892 2.197 27 HB3 PRO 6 1HB PRO 6 -5.245 -3.601 3.277 28 HG2 PRO 6 2HG PRO 6 -6.028 -4.155 0.447 29 HG3 PRO 6 1HG PRO 6 -7.032 -3.612 1.805 30 HD2 PRO 6 2HD PRO 6 -6.199 -1.914 -0.103 31 HD3 PRO 6 1HD PRO 6 -6.344 -1.409 1.593 32 H ARG 7 H ARG 7 -3.719 -3.342 -0.632 33 HA ARG 7 HA ARG 7 -1.914 -5.562 -0.751 34 HB2 ARG 7 2HB ARG 7 -3.596 -5.422 -2.410 35 HB3 ARG 7 1HB ARG 7 -3.192 -3.763 -2.793 36 HG2 ARG 7 2HG ARG 7 -1.002 -4.596 -3.677 37 HG3 ARG 7 1HG ARG 7 -1.625 -6.236 -3.473 38 HD2 ARG 7 2HD ARG 7 -1.899 -5.284 -5.777 39 HD3 ARG 7 1HD ARG 7 -3.392 -5.842 -5.021 40 HE ARG 7 HE ARG 7 -3.107 -3.122 -4.430 41 HH11 ARG 7 1HH1 ARG 7 -3.622 -5.129 -7.260 42 HH12 ARG 7 2HH1 ARG 7 -4.526 -3.917 -8.100 43 HH21 ARG 7 1HH2 ARG 7 -4.277 -1.556 -5.491 44 HH22 ARG 7 2HH2 ARG 7 -4.906 -1.856 -7.086 45 H CYS 8 H CYS 8 -1.679 -2.101 -1.308 46 HA CYS 8 HA CYS 8 1.161 -2.372 -1.892 47 HB2 CYS 8 2HB CYS 8 -0.396 -1.021 -3.412 48 HB3 CYS 8 1HB CYS 8 -0.448 0.167 -2.116 49 H ALA 9 H ALA 9 -0.313 -2.499 0.751 50 HA ALA 9 HA ALA 9 0.616 -0.196 2.206 51 HB1 ALA 9 1HB ALA 9 -0.868 -0.836 3.732 52 HB2 ALA 9 2HB ALA 9 -0.122 -2.427 3.882 53 HB3 ALA 9 3HB ALA 9 -1.328 -2.134 2.629 54 H TRP 10 H TRP 10 2.545 -2.022 0.840 55 HA TRP 10 HA TRP 10 4.046 -3.294 2.901 56 HB2 TRP 10 2HB TRP 10 5.739 -3.666 1.128 57 HB3 TRP 10 1HB TRP 10 4.132 -4.180 0.636 58 HD1 TRP 10 HD TRP 10 2.878 -2.639 -1.223 59 HE1 TRP 10 1HE TRP 10 3.832 -1.091 -3.044 60 HE3 TRP 10 3HE TRP 10 7.642 -2.124 0.564 61 HZ2 TRP 10 2HZ TRP 10 6.287 0.160 -3.655 62 HZ3 TRP 10 3HZ TRP 10 9.234 -0.744 -0.706 63 HH2 TRP 10 HH TRP 10 8.568 0.374 -2.772 64 H ARG 11 H ARG 11 4.284 -0.303 1.083 65 HA ARG 11 HA ARG 11 6.653 0.556 2.500 66 HB2 ARG 11 2HB ARG 11 6.561 2.471 1.031 67 HB3 ARG 11 1HB ARG 11 6.359 1.004 0.096 68 HG2 ARG 11 2HG ARG 11 3.944 1.394 0.025 69 HG3 ARG 11 1HG ARG 11 4.168 2.885 0.940 70 HD2 ARG 11 2HD ARG 11 5.190 2.256 -1.823 71 HD3 ARG 11 1HD ARG 11 3.970 3.448 -1.380 72 HE ARG 11 HE ARG 11 6.759 3.844 -1.445 73 HH11 ARG 11 1HH1 ARG 11 3.982 4.674 0.534 74 HH12 ARG 11 2HH1 ARG 11 4.700 6.118 1.161 75 HH21 ARG 11 1HH2 ARG 11 7.700 5.754 -0.621 76 HH22 ARG 11 2HH2 ARG 11 6.816 6.734 0.500 77 H CYS 12 H CYS 12 3.276 0.860 2.700 78 HA CYS 12 HA CYS 12 3.380 2.358 5.138 79 HB2 CYS 12 2HB CYS 12 3.609 4.184 3.480 80 HB3 CYS 12 1HB CYS 12 2.132 3.648 2.694 81 HN1 NH2 13 1H CYS 12 0.747 1.796 6.180 82 HN2 NH2 13 2H CYS 12 1.529 0.289 5.858