*HEADER UNKNOWN FUNCTION 02-JUL-12 SMS21019 *TITLE NMR STRUCTURE, LOCALIZATION AND VESICLE FUSION OF CHIKUNGUNYA VIRUS *TITLE 2 FUSION PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: GLYCOPROTEIN E1; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 893-910; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CHIKUNGUNYA VIRUS; *SOURCE 4 ORGANISM_COMMON: CHIKV; *SOURCE 5 ORGANISM_TAXID: 37124; *SOURCE 6 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. *KEYWDS DPC, UNKNOWN FUNCTION *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR H.MOHANRAM, S.BHATTACHARJYA 1 VAL QQG 2 TYR H 3.0 2.0 1 VAL QQG 4 PHE QE 4.0 2.0 2 TYR H 3 PRO QD 3.5 2.0 2 TYR HA 2 TYR H 3.0 2.0 2 TYR HB3 4 PHE H 5.0 2.0 2 TYR HD1 4 PHE HB2 4.0 2.0 2 TYR HD1 6 TRP HB2 4.5 2.0 2 TYR QD 2 TYR QB 3.5 2.0 2 TYR HD1 4 PHE HD2 3.5 2.0 2 TYR HD2 4 PHE HD2 3.5 2.0 2 TYR HE1 4 PHE HB2 5.0 2.0 2 TYR HD1 6 TRP HA 5.0 2.0 2 TYR HD1 6 TRP HB2 3.5 2.0 3 PRO HA 4 PHE H 3.0 2.0 3 PRO QB 4 PHE H 3.5 2.0 4 PHE HA 4 PHE H 3.0 2.0 4 PHE HA 5 MET H 3.0 2.0 4 PHE H 5 MET H 3.5 2.0 4 PHE HB 5 MET H 4.0 2.0 4 PHE HD2 6 TRP HD1 5.0 2.0 4 PHE H 6 TRP HB2 5.0 2.0 4 PHE HD1 12 PHE HB3 4.8 2.0 4 PHE HD1 12 PHE HD1 4.8 2.0 4 PHE HD1 12 PHE HE1 4.5 2.0 4 PHE H 10 TYR HE1 4.0 2.0 4 PHE HD1 10 TYR HA 5.0 2.0 4 PHE QE 10 TYR QD 5.0 2.0 5 MET H 6 TRP H 3.5 2.0 5 MET HA 5 MET H 3.0 2.0 5 MET HB2 6 TRP H 3.0 2.0 5 MET HB3 6 TRP H 3.0 2.0 6 TRP HA 7 GLY H 3.5 2.0 6 TRP H 7 GLY H 3.0 2.0 6 TRP H 8 GLY H 4.2 2.0 6 TRP HA 8 GLY H 4.5 2.0 6 TRP HB2 4 PHE H 6.0 2.0 6 TRP HB2 4 PHE QD 6.0 2.0 6 TRP HB2 7 GLY H 3.0 2.0 6 TRP HB3 7 GLY H 3.0 2.0 7 GLY H 6 TRP HE3 4.0 2.0 7 GLY H 8 GLY H 3.0 2.0 7 GLY HA 7 GLY H 3.0 2.0 8 GLY H 9 ALA H 4.0 2.0 8 GLY HA 8 GLY H 3.0 2.0 8 GLY HA 9 ALA H 3.0 2.0 9 ALA HA 9 ALA H 3.0 2.0 9 ALA HA 10 TYR H 3.0 2.0 9 ALA HA 10 TYR HD1 4.5 2.0 9 ALA HA 11 CYS H 4.5 2.0 9 ALA HB 10 TYR H 3.8 2.0 9 ALA HB 10 TYR HD1 4.0 2.0 9 ALA HB 10 TYR QE 5.0 2.0 9 ALA HB 12 PHE QD 5.0 2.0 9 ALA HB 13 CYS H 3.0 2.0 10 TYR H 11 CYS H 3.5 2.0 10 TYR HA 10 TYR H 3.0 2.0 10 TYR HA 11 CYS H 3.0 2.0 10 TYR HB2 11 CYS H 4.0 2.0 10 TYR HB3 11 CYS H 4.8 2.0 10 TYR HD1 12 PHE QD 5.0 2.0 10 TYR HD1 12 PHE QE 5.0 2.0 11 CYS HA 11 CYS H 3.0 2.0 11 CYS HA 12 PHE H 3.5 2.0 11 CYS HB 10 TYR H 4.0 2.0 11 CYS HB 10 TYR HD1 4.5 2.0 11 CYS HB 12 PHE H 4.5 2.0 11 CYS HB 12 PHE QE 4.0 2.0 12 PHE H 11 CYS H 3.5 2.0 12 PHE HA 12 PHE H 3.0 2.0 12 PHE HA 13 CYS H 3.8 2.0 12 PHE HB2 13 CYS H 4.0 2.0 12 PHE HB3 13 CYS H 4.0 2.0 13 CYS HA 13 CYS H 3.0 2.0 13 CYS HA 14 ASP H 3.0 2.0 13 CYS HB 12 PHE QE 3.0 2.0 13 CYS HB 14 ASP H 3.0 2.0 14 ASP H 13 CYS H 3.0 2.0 14 ASP H 15 ALA H 3.0 2.0 14 ASP HA 14 ASP H 3.0 2.0 14 ASP HA 15 ALA H 3.5 2.0 14 ASP HB2 15 ALA H 3.0 2.0 14 ASP HB3 15 ALA H 3.0 2.0 15 ALA H 12 PHE QD 5.0 2.0 15 ALA HA 15 ALA H 3.0 2.0 15 ALA HB 13 CYS H 4.0 2.0 15 ALA HB 14 ASP H 3.0 2.0 15 ALA HB 16 GLU H 4.0 2.0 16 GLU H 15 ALA H 3.0 2.0 16 GLU HA 16 GLU H 3.0 2.0 16 GLU HA 17 ASN H 3.0 2.0 16 GLU HB2 17 ASN H 3.8 2.0 16 GLU HB3 17 ASN H 3.0 2.0 17 ASN H 15 ALA H 4.0 2.0 17 ASN HA 17 ASN H 3.0 2.0 17 ASN H 15 ALA HB 5.0 2.0 11 CYS H 4 PHE HD1 5.0 2.0 4 PHE H 10 TYR HE1 5.0 2.0 10 TYR HA 4 PHE HD1 5.0 2.0 9 ALA QB 12 PHE HE1 5.0 2.0 5 MET HB2 12 PHE HZ 5.0 2.0 2 TYR HE1 12 PHE HZ 4.0 2.0 4 PHE HD1 9 ALA QB 4.5 2.0 18 THR HA 18 THR H 4.5 2.0 17 ASN HA 18 THR H 4.5 2.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 VAL 1 H VAL 1 1.807 0.001 0.856 2 HA VAL 1 HA VAL 1 2.983 0.592 -1.087 3 HB VAL 1 HB VAL 1 3.108 -1.840 -0.821 4 HG11 VAL 1 1HG1 VAL 1 0.561 -2.084 -1.103 5 HG12 VAL 1 2HG1 VAL 1 0.907 -2.142 -2.832 6 HG13 VAL 1 3HG1 VAL 1 1.600 -3.352 -1.752 7 HG21 VAL 1 3HG2 VAL 1 3.794 -2.384 -3.066 8 HG22 VAL 1 1HG2 VAL 1 2.809 -1.077 -3.722 9 HG23 VAL 1 2HG2 VAL 1 4.217 -0.705 -2.728 10 H TYR 2 H TYR 2 -0.408 0.368 -1.352 11 HA TYR 2 HA TYR 2 -0.300 1.561 -4.045 12 HB2 TYR 2 2HB TYR 2 -1.417 -0.780 -3.680 13 HB3 TYR 2 3HB TYR 2 -2.750 0.166 -3.028 14 HD1 TYR 2 HD2 TYR 2 -0.821 -0.629 -6.048 15 HD2 TYR 2 HD1 TYR 2 -4.122 1.538 -4.464 16 HE1 TYR 2 HE2 TYR 2 -1.650 -0.236 -8.330 17 HE2 TYR 2 HE1 TYR 2 -4.961 1.936 -6.742 18 HH TYR 2 HH TYR 2 -3.300 0.586 -9.573 19 HA PRO 3 HA PRO 3 -2.134 4.555 -0.939 20 HB2 PRO 3 2HB PRO 3 -0.444 6.603 -1.506 21 HB3 PRO 3 3HB PRO 3 -0.086 5.371 -0.290 22 HG2 PRO 3 2HG PRO 3 0.874 5.577 -3.118 23 HG3 PRO 3 3HG PRO 3 1.782 5.146 -1.656 24 HD2 PRO 3 2HD PRO 3 0.881 3.291 -3.411 25 HD3 PRO 3 3HD PRO 3 1.017 2.972 -1.669 26 H PHE 4 H PHE 4 -1.963 4.081 -4.187 27 HA PHE 4 HA PHE 4 -2.724 6.595 -5.239 28 HB2 PHE 4 2HB PHE 4 -3.387 3.877 -6.383 29 HB3 PHE 4 3HB PHE 4 -3.282 5.402 -7.256 30 HD1 PHE 4 HD2 PHE 4 -1.335 2.811 -5.508 31 HD2 PHE 4 HD1 PHE 4 -1.203 6.250 -8.012 32 HE1 PHE 4 HE2 PHE 4 1.038 2.369 -5.983 33 HE2 PHE 4 HE1 PHE 4 1.170 5.813 -8.492 34 HZ PHE 4 HZ PHE 4 2.294 3.872 -7.476 35 H MET 5 H MET 5 -4.989 4.330 -6.263 36 HA MET 5 HA MET 5 -7.243 5.758 -5.842 37 HB2 MET 5 2HB MET 5 -6.638 2.977 -6.349 38 HB3 MET 5 3HB MET 5 -8.068 3.126 -5.337 39 HG2 MET 5 2HG MET 5 -9.246 4.303 -6.956 40 HG3 MET 5 3HG MET 5 -7.783 4.745 -7.834 41 HE1 MET 5 3HE MET 5 -9.503 1.754 -6.353 42 HE2 MET 5 1HE MET 5 -9.651 0.577 -7.658 43 HE3 MET 5 2HE MET 5 -8.114 0.768 -6.814 44 H TRP 6 H TRP 6 -5.606 3.733 -3.479 45 HA TRP 6 HA TRP 6 -7.392 3.417 -1.479 46 HB2 TRP 6 2HB TRP 6 -4.521 3.636 -1.646 47 HB3 TRP 6 3HB TRP 6 -5.099 4.367 -0.151 48 HD1 TRP 6 HD1 TRP 6 -4.476 1.038 -1.774 49 HE1 TRP 6 HE1 TRP 6 -5.093 -0.851 -0.138 50 HE3 TRP 6 HE3 TRP 6 -6.870 3.805 1.796 51 HZ2 TRP 6 HZ2 TRP 6 -6.420 -1.131 2.338 52 HZ3 TRP 6 HZ3 TRP 6 -7.785 2.650 3.767 53 HH2 TRP 6 HH2 TRP 6 -7.564 0.233 4.030 54 H GLY 7 H GLY 7 -5.178 6.199 -1.282 55 HA2 GLY 7 2HA GLY 7 -7.291 7.681 0.111 56 HA3 GLY 7 3HA GLY 7 -5.579 8.080 0.110 57 H GLY 8 H GLY 8 -6.173 7.382 -3.000 58 HA2 GLY 8 2HA GLY 8 -7.604 8.985 -4.431 59 HA3 GLY 8 3HA GLY 8 -6.635 10.217 -3.637 60 H ALA 9 H ALA 9 -6.685 7.700 -6.027 61 HA ALA 9 HA ALA 9 -4.038 7.387 -6.684 62 HB1 ALA 9 1HB ALA 9 -6.414 7.542 -8.532 63 HB2 ALA 9 2HB ALA 9 -4.817 6.958 -9.003 64 HB3 ALA 9 3HB ALA 9 -5.744 6.097 -7.774 65 H TYR 10 H TYR 10 -2.475 8.620 -7.525 66 HA TYR 10 HA TYR 10 -3.212 11.132 -8.857 67 HB2 TYR 10 2HB TYR 10 -0.874 11.782 -7.558 68 HB3 TYR 10 3HB TYR 10 -2.491 12.248 -7.043 69 HD1 TYR 10 HD1 TYR 10 -0.908 8.886 -6.890 70 HD2 TYR 10 HD2 TYR 10 -2.332 12.250 -4.708 71 HE1 TYR 10 HE1 TYR 10 -0.588 7.650 -4.787 72 HE2 TYR 10 HE2 TYR 10 -2.015 11.024 -2.600 73 HH TYR 10 HH TYR 10 -0.743 9.165 -1.724 74 H CYS 11 H CYS 11 -2.126 8.375 -9.597 75 HA CYS 11 HA CYS 11 0.130 9.372 -11.201 76 HB2 CYS 11 2HB CYS 11 -0.073 6.815 -9.631 77 HB3 CYS 11 3HB CYS 11 0.988 6.934 -11.030 78 HG CYS 11 HG CYS 11 1.663 9.537 -9.257 79 H PHE 12 H PHE 12 -0.860 6.067 -11.354 80 HA PHE 12 HA PHE 12 -1.254 5.979 -14.073 81 HB2 PHE 12 2HB PHE 12 -2.295 3.847 -13.758 82 HB3 PHE 12 3HB PHE 12 -1.067 4.015 -12.508 83 HD1 PHE 12 HD1 PHE 12 -2.427 5.690 -10.533 84 HD2 PHE 12 HD2 PHE 12 -3.903 2.448 -12.862 85 HE1 PHE 12 HE1 PHE 12 -4.119 5.226 -8.808 86 HE2 PHE 12 HE2 PHE 12 -5.598 1.979 -11.142 87 HZ PHE 12 HZ PHE 12 -5.709 3.369 -9.112 88 H CYS 13 H CYS 13 -3.290 7.357 -11.711 89 HA CYS 13 HA CYS 13 -5.575 7.389 -13.557 90 HB2 CYS 13 2HB CYS 13 -5.338 7.729 -10.582 91 HB3 CYS 13 3HB CYS 13 -6.750 8.334 -11.441 92 HG CYS 13 HG CYS 13 -7.595 5.966 -10.408 93 H ASP 14 H ASP 14 -3.064 9.305 -12.310 94 HA ASP 14 HA ASP 14 -4.374 11.733 -13.344 95 HB2 ASP 14 2HB ASP 14 -3.132 11.239 -10.759 96 HB3 ASP 14 3HB ASP 14 -2.404 12.613 -11.588 97 H ALA 15 H ALA 15 -1.188 10.320 -12.600 98 HA ALA 15 HA ALA 15 0.520 11.923 -13.923 99 HB1 ALA 15 1HB ALA 15 0.499 9.154 -13.181 100 HB2 ALA 15 2HB ALA 15 1.317 9.357 -14.731 101 HB3 ALA 15 3HB ALA 15 1.863 10.263 -13.320 102 H GLU 16 H GLU 16 -1.553 9.486 -15.451 103 HA GLU 16 HA GLU 16 -0.793 10.559 -18.081 104 HB2 GLU 16 2HB GLU 16 -0.680 8.011 -17.393 105 HB3 GLU 16 3HB GLU 16 -2.396 8.057 -17.774 106 HG2 GLU 16 2HG GLU 16 -2.042 8.240 -19.987 107 HG3 GLU 16 3HG GLU 16 -0.611 9.249 -19.786 108 H ASN 17 H ASN 17 -3.381 10.252 -15.831 109 HA ASN 17 HA ASN 17 -5.245 11.378 -17.818 110 HB2 ASN 17 2HB ASN 17 -5.638 9.370 -15.644 111 HB3 ASN 17 3HB ASN 17 -6.968 10.465 -16.014 112 HD21 ASN 17 1HD2 ASN 17 -8.230 10.036 -17.704 113 HD22 ASN 17 2HD2 ASN 17 -7.946 8.789 -18.865 114 H THR 18 H THR 18 -3.939 13.345 -16.985 115 HA THR 18 HA THR 18 -4.359 14.387 -14.417 116 HB THR 18 HB THR 18 -2.641 15.310 -15.857 117 HG1 THR 18 HG1 THR 18 -2.933 17.325 -15.146 118 HG21 THR 18 3HG2 THR 18 -3.279 15.323 -18.043 119 HG22 THR 18 1HG2 THR 18 -3.670 16.998 -17.654 120 HG23 THR 18 2HG2 THR 18 -4.942 15.776 -17.669 Start of MODEL 2 1 H1 VAL 1 H VAL 1 1.273 0.879 0.508 2 HA VAL 1 HA VAL 1 3.053 0.743 -1.050 3 HB VAL 1 HB VAL 1 3.246 -1.704 -0.795 4 HG11 VAL 1 1HG1 VAL 1 0.817 -2.168 -1.150 5 HG12 VAL 1 2HG1 VAL 1 1.074 -1.896 -2.875 6 HG13 VAL 1 3HG1 VAL 1 1.900 -3.223 -2.057 7 HG21 VAL 1 3HG2 VAL 1 4.101 -2.158 -3.001 8 HG22 VAL 1 1HG2 VAL 1 3.114 -0.868 -3.689 9 HG23 VAL 1 2HG2 VAL 1 4.438 -0.476 -2.591 10 H TYR 2 H TYR 2 -0.313 0.407 -1.381 11 HA TYR 2 HA TYR 2 -0.200 1.606 -4.071 12 HB2 TYR 2 2HB TYR 2 -1.253 -0.768 -3.725 13 HB3 TYR 2 3HB TYR 2 -2.622 0.137 -3.091 14 HD1 TYR 2 HD2 TYR 2 -0.627 -0.594 -6.084 15 HD2 TYR 2 HD1 TYR 2 -4.016 1.469 -4.545 16 HE1 TYR 2 HE2 TYR 2 -1.435 -0.222 -8.377 17 HE2 TYR 2 HE1 TYR 2 -4.833 1.845 -6.834 18 HH TYR 2 HH TYR 2 -3.681 0.203 -9.490 19 HA PRO 3 HA PRO 3 -2.168 4.540 -0.989 20 HB2 PRO 3 2HB PRO 3 -0.531 6.637 -1.529 21 HB3 PRO 3 3HB PRO 3 -0.155 5.414 -0.309 22 HG2 PRO 3 2HG PRO 3 0.841 5.653 -3.122 23 HG3 PRO 3 3HG PRO 3 1.739 5.247 -1.648 24 HD2 PRO 3 2HD PRO 3 0.919 3.369 -3.417 25 HD3 PRO 3 3HD PRO 3 1.039 3.051 -1.674 26 H PHE 4 H PHE 4 -1.935 4.075 -4.235 27 HA PHE 4 HA PHE 4 -2.755 6.568 -5.295 28 HB2 PHE 4 2HB PHE 4 -3.316 3.832 -6.452 29 HB3 PHE 4 3HB PHE 4 -3.247 5.361 -7.322 30 HD1 PHE 4 HD2 PHE 4 -1.245 2.830 -5.549 31 HD2 PHE 4 HD1 PHE 4 -1.186 6.274 -8.048 32 HE1 PHE 4 HE2 PHE 4 1.147 2.464 -5.990 33 HE2 PHE 4 HE1 PHE 4 1.207 5.913 -8.495 34 HZ PHE 4 HZ PHE 4 2.377 4.006 -7.464 35 H MET 5 H MET 5 -4.934 4.236 -6.355 36 HA MET 5 HA MET 5 -7.236 5.596 -5.968 37 HB2 MET 5 2HB MET 5 -6.541 2.834 -6.467 38 HB3 MET 5 3HB MET 5 -7.990 2.940 -5.476 39 HG2 MET 5 2HG MET 5 -8.219 4.837 -7.570 40 HG3 MET 5 3HG MET 5 -7.720 3.300 -8.271 41 HE1 MET 5 3HE MET 5 -11.352 4.468 -5.947 42 HE2 MET 5 1HE MET 5 -10.543 3.217 -5.003 43 HE3 MET 5 2HE MET 5 -9.667 4.675 -5.466 44 H TRP 6 H TRP 6 -5.575 3.620 -3.581 45 HA TRP 6 HA TRP 6 -7.383 3.250 -1.609 46 HB2 TRP 6 2HB TRP 6 -4.516 3.552 -1.732 47 HB3 TRP 6 3HB TRP 6 -5.139 4.258 -0.243 48 HD1 TRP 6 HD1 TRP 6 -4.397 0.956 -1.873 49 HE1 TRP 6 HE1 TRP 6 -4.983 -0.958 -0.255 50 HE3 TRP 6 HE3 TRP 6 -6.918 3.636 1.676 51 HZ2 TRP 6 HZ2 TRP 6 -6.336 -1.289 2.200 52 HZ3 TRP 6 HZ3 TRP 6 -7.828 2.445 3.628 53 HH2 TRP 6 HH2 TRP 6 -7.542 0.034 3.882 54 H GLY 7 H GLY 7 -5.246 6.089 -1.367 55 HA2 GLY 7 2HA GLY 7 -7.417 7.511 -0.005 56 HA3 GLY 7 3HA GLY 7 -5.717 7.958 0.013 57 H GLY 8 H GLY 8 -6.257 7.245 -3.103 58 HA2 GLY 8 2HA GLY 8 -7.715 8.806 -4.552 59 HA3 GLY 8 3HA GLY 8 -6.796 10.067 -3.743 60 H ALA 9 H ALA 9 -6.735 7.552 -6.136 61 HA ALA 9 HA ALA 9 -4.071 7.322 -6.758 62 HB1 ALA 9 1HB ALA 9 -6.425 7.409 -8.638 63 HB2 ALA 9 2HB ALA 9 -4.805 6.874 -9.087 64 HB3 ALA 9 3HB ALA 9 -5.723 5.983 -7.873 65 H TYR 10 H TYR 10 -2.535 8.603 -7.576 66 HA TYR 10 HA TYR 10 -3.330 11.095 -8.913 67 HB2 TYR 10 2HB TYR 10 -1.030 11.813 -7.580 68 HB3 TYR 10 3HB TYR 10 -2.668 12.229 -7.087 69 HD1 TYR 10 HD1 TYR 10 -0.986 8.916 -6.917 70 HD2 TYR 10 HD2 TYR 10 -2.542 12.231 -4.751 71 HE1 TYR 10 HE1 TYR 10 -0.659 7.686 -4.812 72 HE2 TYR 10 HE2 TYR 10 -2.219 11.011 -2.640 73 HH TYR 10 HH TYR 10 -1.530 9.135 -1.685 74 H CYS 11 H CYS 11 -2.150 8.373 -9.643 75 HA CYS 11 HA CYS 11 0.097 9.442 -11.213 76 HB2 CYS 11 2HB CYS 11 -0.050 6.878 -9.650 77 HB3 CYS 11 3HB CYS 11 1.026 7.031 -11.034 78 HG CYS 11 HG CYS 11 1.880 9.608 -9.552 79 H PHE 12 H PHE 12 -0.789 6.109 -11.385 80 HA PHE 12 HA PHE 12 -1.144 6.015 -14.109 81 HB2 PHE 12 2HB PHE 12 -2.123 3.850 -13.812 82 HB3 PHE 12 3HB PHE 12 -0.918 4.054 -12.545 83 HD1 PHE 12 HD1 PHE 12 -2.356 5.683 -10.587 84 HD2 PHE 12 HD2 PHE 12 -3.699 2.401 -12.941 85 HE1 PHE 12 HE1 PHE 12 -4.057 5.164 -8.886 86 HE2 PHE 12 HE2 PHE 12 -5.402 1.877 -11.245 87 HZ PHE 12 HZ PHE 12 -5.584 3.259 -9.215 88 H CYS 13 H CYS 13 -3.253 7.325 -11.774 89 HA CYS 13 HA CYS 13 -5.513 7.290 -13.651 90 HB2 CYS 13 2HB CYS 13 -5.327 7.632 -10.672 91 HB3 CYS 13 3HB CYS 13 -6.744 8.195 -11.549 92 HG CYS 13 HG CYS 13 -7.810 5.904 -10.913 93 H ASP 14 H ASP 14 -3.079 9.280 -12.366 94 HA ASP 14 HA ASP 14 -4.449 11.668 -13.416 95 HB2 ASP 14 2HB ASP 14 -3.221 11.209 -10.816 96 HB3 ASP 14 3HB ASP 14 -2.535 12.611 -11.633 97 H ALA 15 H ALA 15 -1.231 10.352 -12.629 98 HA ALA 15 HA ALA 15 0.445 12.010 -13.927 99 HB1 ALA 15 1HB ALA 15 0.499 9.240 -13.188 100 HB2 ALA 15 2HB ALA 15 1.335 9.473 -14.724 101 HB3 ALA 15 3HB ALA 15 1.829 10.393 -13.302 102 H GLU 16 H GLU 16 -1.514 9.496 -15.487 103 HA GLU 16 HA GLU 16 -0.744 10.583 -18.107 104 HB2 GLU 16 2HB GLU 16 -0.608 8.040 -17.405 105 HB3 GLU 16 3HB GLU 16 -2.318 8.062 -17.812 106 HG2 GLU 16 2HG GLU 16 -0.673 9.322 -19.845 107 HG3 GLU 16 3HG GLU 16 -0.231 7.641 -19.552 108 H ASN 17 H ASN 17 -3.364 10.254 -15.897 109 HA ASN 17 HA ASN 17 -5.199 11.375 -17.912 110 HB2 ASN 17 2HB ASN 17 -5.630 9.324 -15.782 111 HB3 ASN 17 3HB ASN 17 -6.965 10.393 -16.203 112 HD21 ASN 17 1HD2 ASN 17 -7.648 8.015 -16.677 113 HD22 ASN 17 2HD2 ASN 17 -7.474 7.534 -18.327 114 H THR 18 H THR 18 -3.916 13.326 -16.971 115 HA THR 18 HA THR 18 -4.460 14.295 -14.396 116 HB THR 18 HB THR 18 -4.126 16.602 -15.735 117 HG1 THR 18 HG1 THR 18 -3.955 15.979 -17.793 118 HG21 THR 18 3HG2 THR 18 -1.567 15.313 -15.679 119 HG22 THR 18 1HG2 THR 18 -2.508 14.813 -14.275 120 HG23 THR 18 2HG2 THR 18 -2.222 16.527 -14.580 Start of MODEL 3 1 H1 VAL 1 H VAL 1 0.719 -0.431 0.157 2 HA VAL 1 HA VAL 1 3.126 0.735 -1.076 3 HB VAL 1 HB VAL 1 3.272 -1.682 -0.766 4 HG11 VAL 1 1HG1 VAL 1 1.763 -3.215 -1.863 5 HG12 VAL 1 2HG1 VAL 1 0.841 -2.133 -0.817 6 HG13 VAL 1 3HG1 VAL 1 0.857 -1.874 -2.562 7 HG21 VAL 1 3HG2 VAL 1 3.866 -2.294 -3.027 8 HG22 VAL 1 1HG2 VAL 1 2.872 -0.990 -3.674 9 HG23 VAL 1 2HG2 VAL 1 4.318 -0.614 -2.737 10 H TYR 2 H TYR 2 -0.274 0.464 -1.316 11 HA TYR 2 HA TYR 2 -0.190 1.633 -4.021 12 HB2 TYR 2 2HB TYR 2 -1.265 -0.724 -3.634 13 HB3 TYR 2 3HB TYR 2 -2.613 0.203 -2.985 14 HD1 TYR 2 HD2 TYR 2 -0.681 -0.586 -6.004 15 HD2 TYR 2 HD1 TYR 2 -4.012 1.543 -4.430 16 HE1 TYR 2 HE2 TYR 2 -1.524 -0.227 -8.287 17 HE2 TYR 2 HE1 TYR 2 -4.864 1.907 -6.708 18 HH TYR 2 HH TYR 2 -4.518 0.547 -9.040 19 HA PRO 3 HA PRO 3 -2.074 4.623 -0.939 20 HB2 PRO 3 2HB PRO 3 -0.420 6.695 -1.527 21 HB3 PRO 3 3HB PRO 3 -0.040 5.480 -0.300 22 HG2 PRO 3 2HG PRO 3 0.915 5.677 -3.131 23 HG3 PRO 3 3HG PRO 3 1.831 5.276 -1.666 24 HD2 PRO 3 2HD PRO 3 0.961 3.389 -3.403 25 HD3 PRO 3 3HD PRO 3 1.104 3.088 -1.659 26 H PHE 4 H PHE 4 -1.892 4.125 -4.185 27 HA PHE 4 HA PHE 4 -2.699 6.615 -5.259 28 HB2 PHE 4 2HB PHE 4 -3.317 3.875 -6.376 29 HB3 PHE 4 3HB PHE 4 -3.239 5.393 -7.264 30 HD1 PHE 4 HD2 PHE 4 -1.248 2.850 -5.495 31 HD2 PHE 4 HD1 PHE 4 -1.175 6.268 -8.030 32 HE1 PHE 4 HE2 PHE 4 1.131 2.443 -5.969 33 HE2 PHE 4 HE1 PHE 4 1.205 5.866 -8.509 34 HZ PHE 4 HZ PHE 4 2.361 3.952 -7.477 35 H MET 5 H MET 5 -4.926 4.299 -6.256 36 HA MET 5 HA MET 5 -7.204 5.695 -5.848 37 HB2 MET 5 2HB MET 5 -6.553 2.919 -6.327 38 HB3 MET 5 3HB MET 5 -7.983 3.055 -5.313 39 HG2 MET 5 2HG MET 5 -8.306 4.934 -7.367 40 HG3 MET 5 3HG MET 5 -7.704 3.465 -8.131 41 HE1 MET 5 3HE MET 5 -11.239 2.563 -9.012 42 HE2 MET 5 1HE MET 5 -10.461 4.129 -9.242 43 HE3 MET 5 2HE MET 5 -9.537 2.644 -9.469 44 H TRP 6 H TRP 6 -5.530 3.724 -3.465 45 HA TRP 6 HA TRP 6 -7.310 3.401 -1.460 46 HB2 TRP 6 2HB TRP 6 -4.442 3.662 -1.633 47 HB3 TRP 6 3HB TRP 6 -5.030 4.395 -0.143 48 HD1 TRP 6 HD1 TRP 6 -4.361 1.064 -1.744 49 HE1 TRP 6 HE1 TRP 6 -4.946 -0.822 -0.093 50 HE3 TRP 6 HE3 TRP 6 -6.784 3.822 1.814 51 HZ2 TRP 6 HZ2 TRP 6 -6.261 -1.104 2.389 52 HZ3 TRP 6 HZ3 TRP 6 -7.677 2.668 3.795 53 HH2 TRP 6 HH2 TRP 6 -7.420 0.256 4.075 54 H GLY 7 H GLY 7 -5.133 6.214 -1.287 55 HA2 GLY 7 2HA GLY 7 -7.263 7.681 0.093 56 HA3 GLY 7 3HA GLY 7 -5.558 8.105 0.080 57 H GLY 8 H GLY 8 -6.154 7.365 -3.019 58 HA2 GLY 8 2HA GLY 8 -7.614 8.928 -4.463 59 HA3 GLY 8 3HA GLY 8 -6.665 10.186 -3.684 60 H ALA 9 H ALA 9 -6.677 7.644 -6.049 61 HA ALA 9 HA ALA 9 -4.027 7.370 -6.709 62 HB1 ALA 9 1HB ALA 9 -5.712 6.042 -7.785 63 HB2 ALA 9 2HB ALA 9 -6.409 7.469 -8.552 64 HB3 ALA 9 3HB ALA 9 -4.805 6.910 -9.023 65 H TYR 10 H TYR 10 -2.486 8.620 -7.564 66 HA TYR 10 HA TYR 10 -3.265 11.108 -8.916 67 HB2 TYR 10 2HB TYR 10 -0.935 11.806 -7.624 68 HB3 TYR 10 3HB TYR 10 -2.559 12.253 -7.114 69 HD1 TYR 10 HD1 TYR 10 -0.924 8.917 -6.928 70 HD2 TYR 10 HD2 TYR 10 -2.404 12.279 -4.780 71 HE1 TYR 10 HE1 TYR 10 -0.587 7.707 -4.813 72 HE2 TYR 10 HE2 TYR 10 -2.070 11.079 -2.660 73 HH TYR 10 HH TYR 10 -1.754 8.961 -1.774 74 H CYS 11 H CYS 11 -2.134 8.362 -9.633 75 HA CYS 11 HA CYS 11 0.103 9.382 -11.249 76 HB2 CYS 11 2HB CYS 11 -0.056 6.837 -9.656 77 HB3 CYS 11 3HB CYS 11 1.001 6.961 -11.057 78 HG CYS 11 HG CYS 11 1.563 7.910 -7.989 79 H PHE 12 H PHE 12 -0.834 6.060 -11.369 80 HA PHE 12 HA PHE 12 -1.229 5.941 -14.087 81 HB2 PHE 12 2HB PHE 12 -2.236 3.795 -13.752 82 HB3 PHE 12 3HB PHE 12 -1.009 3.994 -12.504 83 HD1 PHE 12 HD1 PHE 12 -2.394 5.666 -10.543 84 HD2 PHE 12 HD2 PHE 12 -3.819 2.378 -12.840 85 HE1 PHE 12 HE1 PHE 12 -4.077 5.191 -8.813 86 HE2 PHE 12 HE2 PHE 12 -5.505 1.899 -11.114 87 HZ PHE 12 HZ PHE 12 -5.636 3.306 -9.097 88 H CYS 13 H CYS 13 -3.284 7.309 -11.736 89 HA CYS 13 HA CYS 13 -5.572 7.287 -13.581 90 HB2 CYS 13 2HB CYS 13 -5.338 7.657 -10.608 91 HB3 CYS 13 3HB CYS 13 -6.760 8.231 -11.471 92 HG CYS 13 HG CYS 13 -6.693 5.496 -10.122 93 H ASP 14 H ASP 14 -3.090 9.253 -12.353 94 HA ASP 14 HA ASP 14 -4.440 11.651 -13.408 95 HB2 ASP 14 2HB ASP 14 -3.189 11.200 -10.820 96 HB3 ASP 14 3HB ASP 14 -2.483 12.578 -11.661 97 H ALA 15 H ALA 15 -1.232 10.295 -12.654 98 HA ALA 15 HA ALA 15 0.449 11.915 -13.993 99 HB1 ALA 15 1HB ALA 15 1.819 10.284 -13.373 100 HB2 ALA 15 2HB ALA 15 0.475 9.151 -13.228 101 HB3 ALA 15 3HB ALA 15 1.291 9.357 -14.778 102 H GLU 16 H GLU 16 -1.578 9.423 -15.498 103 HA GLU 16 HA GLU 16 -0.835 10.480 -18.138 104 HB2 GLU 16 2HB GLU 16 -0.698 7.941 -17.421 105 HB3 GLU 16 3HB GLU 16 -2.413 7.966 -17.803 106 HG2 GLU 16 2HG GLU 16 -1.874 8.795 -20.057 107 HG3 GLU 16 3HG GLU 16 -0.159 8.678 -19.665 108 H ASN 17 H ASN 17 -3.420 10.175 -15.885 109 HA ASN 17 HA ASN 17 -5.288 11.276 -17.881 110 HB2 ASN 17 2HB ASN 17 -5.688 9.274 -15.695 111 HB3 ASN 17 3HB ASN 17 -7.026 10.335 -16.127 112 HD21 ASN 17 1HD2 ASN 17 -7.182 7.606 -16.421 113 HD22 ASN 17 2HD2 ASN 17 -7.239 7.215 -18.103 114 H THR 18 H THR 18 -4.102 13.289 -17.100 115 HA THR 18 HA THR 18 -4.579 14.293 -14.493 116 HB THR 18 HB THR 18 -3.951 15.817 -17.030 117 HG1 THR 18 HG1 THR 18 -2.283 14.775 -14.965 118 HG21 THR 18 3HG2 THR 18 -2.952 17.402 -15.206 119 HG22 THR 18 1HG2 THR 18 -4.123 16.611 -14.152 120 HG23 THR 18 2HG2 THR 18 -4.672 17.475 -15.588 Start of MODEL 4 1 H1 VAL 1 H VAL 1 1.934 -0.145 0.853 2 HA VAL 1 HA VAL 1 3.119 0.730 -1.068 3 HB VAL 1 HB VAL 1 3.306 -1.704 -0.794 4 HG11 VAL 1 1HG1 VAL 1 0.913 -1.808 -2.627 5 HG12 VAL 1 2HG1 VAL 1 1.894 -3.197 -2.157 6 HG13 VAL 1 3HG1 VAL 1 0.969 -2.317 -0.940 7 HG21 VAL 1 3HG2 VAL 1 4.411 -0.525 -2.680 8 HG22 VAL 1 1HG2 VAL 1 4.050 -2.217 -3.024 9 HG23 VAL 1 2HG2 VAL 1 3.035 -0.943 -3.700 10 H TYR 2 H TYR 2 -0.260 0.426 -1.330 11 HA TYR 2 HA TYR 2 -0.184 1.599 -4.033 12 HB2 TYR 2 2HB TYR 2 -1.252 -0.762 -3.646 13 HB3 TYR 2 3HB TYR 2 -2.602 0.162 -2.997 14 HD1 TYR 2 HD2 TYR 2 -0.665 -0.614 -6.017 15 HD2 TYR 2 HD1 TYR 2 -4.009 1.491 -4.440 16 HE1 TYR 2 HE2 TYR 2 -1.509 -0.257 -8.299 17 HE2 TYR 2 HE1 TYR 2 -4.863 1.853 -6.718 18 HH TYR 2 HH TYR 2 -3.281 0.407 -9.523 19 HA PRO 3 HA PRO 3 -2.071 4.580 -0.945 20 HB2 PRO 3 2HB PRO 3 -0.426 6.658 -1.535 21 HB3 PRO 3 3HB PRO 3 -0.039 5.443 -0.310 22 HG2 PRO 3 2HG PRO 3 0.908 5.646 -3.143 23 HG3 PRO 3 3HG PRO 3 1.829 5.246 -1.681 24 HD2 PRO 3 2HD PRO 3 0.961 3.358 -3.417 25 HD3 PRO 3 3HD PRO 3 1.110 3.057 -1.674 26 H PHE 4 H PHE 4 -1.904 4.081 -4.189 27 HA PHE 4 HA PHE 4 -2.721 6.571 -5.257 28 HB2 PHE 4 2HB PHE 4 -3.324 3.830 -6.380 29 HB3 PHE 4 3HB PHE 4 -3.258 5.351 -7.265 30 HD1 PHE 4 HD2 PHE 4 -1.245 2.820 -5.503 31 HD2 PHE 4 HD1 PHE 4 -1.202 6.241 -8.035 32 HE1 PHE 4 HE2 PHE 4 1.137 2.431 -5.983 33 HE2 PHE 4 HE1 PHE 4 1.179 5.857 -8.520 34 HZ PHE 4 HZ PHE 4 2.352 3.951 -7.492 35 H MET 5 H MET 5 -4.936 4.246 -6.258 36 HA MET 5 HA MET 5 -7.221 5.626 -5.843 37 HB2 MET 5 2HB MET 5 -6.554 2.856 -6.330 38 HB3 MET 5 3HB MET 5 -7.984 2.980 -5.313 39 HG2 MET 5 2HG MET 5 -7.686 4.493 -7.888 40 HG3 MET 5 3HG MET 5 -8.370 2.871 -7.802 41 HE1 MET 5 3HE MET 5 -9.528 5.260 -9.076 42 HE2 MET 5 1HE MET 5 -10.972 4.260 -8.914 43 HE3 MET 5 2HE MET 5 -10.987 5.928 -8.343 44 H TRP 6 H TRP 6 -5.533 3.660 -3.467 45 HA TRP 6 HA TRP 6 -7.307 3.321 -1.460 46 HB2 TRP 6 2HB TRP 6 -4.442 3.602 -1.636 47 HB3 TRP 6 3HB TRP 6 -5.033 4.328 -0.144 48 HD1 TRP 6 HD1 TRP 6 -4.342 1.004 -1.752 49 HE1 TRP 6 HE1 TRP 6 -4.912 -0.889 -0.104 50 HE3 TRP 6 HE3 TRP 6 -6.783 3.738 1.812 51 HZ2 TRP 6 HZ2 TRP 6 -6.223 -1.184 2.378 52 HZ3 TRP 6 HZ3 TRP 6 -7.665 2.574 3.792 53 HH2 TRP 6 HH2 TRP 6 -7.391 0.164 4.067 54 H GLY 7 H GLY 7 -5.150 6.149 -1.285 55 HA2 GLY 7 2HA GLY 7 -7.289 7.598 0.101 56 HA3 GLY 7 3HA GLY 7 -5.586 8.033 0.087 57 H GLY 8 H GLY 8 -6.179 7.296 -3.012 58 HA2 GLY 8 2HA GLY 8 -7.651 8.854 -4.452 59 HA3 GLY 8 3HA GLY 8 -6.709 10.115 -3.671 60 H ALA 9 H ALA 9 -6.707 7.578 -6.041 61 HA ALA 9 HA ALA 9 -4.056 7.323 -6.705 62 HB1 ALA 9 1HB ALA 9 -5.730 5.983 -7.780 63 HB2 ALA 9 2HB ALA 9 -6.443 7.406 -8.543 64 HB3 ALA 9 3HB ALA 9 -4.834 6.862 -9.019 65 H TYR 10 H TYR 10 -2.525 8.585 -7.559 66 HA TYR 10 HA TYR 10 -3.324 11.070 -8.908 67 HB2 TYR 10 2HB TYR 10 -0.999 11.786 -7.621 68 HB3 TYR 10 3HB TYR 10 -2.626 12.215 -7.102 69 HD1 TYR 10 HD1 TYR 10 -0.962 8.893 -6.934 70 HD2 TYR 10 HD2 TYR 10 -2.453 12.237 -4.768 71 HE1 TYR 10 HE1 TYR 10 -0.602 7.679 -4.825 72 HE2 TYR 10 HE2 TYR 10 -2.097 11.034 -2.653 73 HH TYR 10 HH TYR 10 -1.963 8.243 -2.125 74 H CYS 11 H CYS 11 -2.178 8.334 -9.633 75 HA CYS 11 HA CYS 11 0.050 9.372 -11.250 76 HB2 CYS 11 2HB CYS 11 -0.089 6.822 -9.662 77 HB3 CYS 11 3HB CYS 11 0.964 6.955 -11.064 78 HG CYS 11 HG CYS 11 1.140 9.080 -8.390 79 H PHE 12 H PHE 12 -0.864 6.043 -11.376 80 HA PHE 12 HA PHE 12 -1.264 5.927 -14.093 81 HB2 PHE 12 2HB PHE 12 -2.255 3.774 -13.761 82 HB3 PHE 12 3HB PHE 12 -1.027 3.979 -12.516 83 HD1 PHE 12 HD1 PHE 12 -2.419 5.637 -10.548 84 HD2 PHE 12 HD2 PHE 12 -3.826 2.344 -12.849 85 HE1 PHE 12 HE1 PHE 12 -4.095 5.146 -8.815 86 HE2 PHE 12 HE2 PHE 12 -5.505 1.849 -11.120 87 HZ PHE 12 HZ PHE 12 -5.642 3.251 -9.100 88 H CYS 13 H CYS 13 -3.324 7.275 -11.735 89 HA CYS 13 HA CYS 13 -5.615 7.241 -13.575 90 HB2 CYS 13 2HB CYS 13 -5.378 7.607 -10.602 91 HB3 CYS 13 3HB CYS 13 -6.805 8.173 -11.461 92 HG CYS 13 HG CYS 13 -7.396 5.718 -10.265 93 H ASP 14 H ASP 14 -3.145 9.222 -12.349 94 HA ASP 14 HA ASP 14 -4.514 11.612 -13.396 95 HB2 ASP 14 2HB ASP 14 -3.248 11.166 -10.812 96 HB3 ASP 14 3HB ASP 14 -2.563 12.554 -11.653 97 H ALA 15 H ALA 15 -1.294 10.278 -12.651 98 HA ALA 15 HA ALA 15 0.373 11.912 -13.990 99 HB1 ALA 15 1HB ALA 15 1.228 9.360 -14.782 100 HB2 ALA 15 2HB ALA 15 1.756 10.288 -13.377 101 HB3 ALA 15 3HB ALA 15 0.419 9.147 -13.229 102 H GLU 16 H GLU 16 -1.669 9.434 -15.490 103 HA GLU 16 HA GLU 16 -0.930 10.494 -18.133 104 HB2 GLU 16 2HB GLU 16 -0.772 7.954 -17.425 105 HB3 GLU 16 3HB GLU 16 -2.489 7.968 -17.799 106 HG2 GLU 16 2HG GLU 16 -1.707 7.384 -19.834 107 HG3 GLU 16 3HG GLU 16 -1.604 9.134 -20.012 108 H ASN 17 H ASN 17 -3.505 10.163 -15.871 109 HA ASN 17 HA ASN 17 -5.387 11.260 -17.857 110 HB2 ASN 17 2HB ASN 17 -5.773 9.254 -15.670 111 HB3 ASN 17 3HB ASN 17 -7.118 10.299 -16.116 112 HD21 ASN 17 1HD2 ASN 17 -8.366 8.681 -16.962 113 HD22 ASN 17 2HD2 ASN 17 -7.973 7.850 -18.424 114 H THR 18 H THR 18 -4.045 13.208 -16.938 115 HA THR 18 HA THR 18 -4.519 14.222 -14.383 116 HB THR 18 HB THR 18 -4.312 16.507 -15.840 117 HG1 THR 18 HG1 THR 18 -4.279 15.084 -17.774 118 HG21 THR 18 3HG2 THR 18 -2.618 14.840 -14.292 119 HG22 THR 18 1HG2 THR 18 -2.446 16.563 -14.626 120 HG23 THR 18 2HG2 THR 18 -1.700 15.378 -15.698 Start of MODEL 5 1 H1 VAL 1 H VAL 1 1.203 -0.653 0.440 2 HA VAL 1 HA VAL 1 3.153 0.788 -1.051 3 HB VAL 1 HB VAL 1 3.328 -1.631 -0.742 4 HG11 VAL 1 1HG1 VAL 1 1.099 -2.385 -0.747 5 HG12 VAL 1 2HG1 VAL 1 0.776 -1.674 -2.329 6 HG13 VAL 1 3HG1 VAL 1 1.828 -3.083 -2.193 7 HG21 VAL 1 3HG2 VAL 1 4.384 -0.535 -2.695 8 HG22 VAL 1 1HG2 VAL 1 3.965 -2.222 -2.994 9 HG23 VAL 1 2HG2 VAL 1 2.959 -0.933 -3.654 10 H TYR 2 H TYR 2 -0.239 0.480 -1.301 11 HA TYR 2 HA TYR 2 -0.163 1.643 -4.008 12 HB2 TYR 2 2HB TYR 2 -1.217 -0.722 -3.616 13 HB3 TYR 2 3HB TYR 2 -2.574 0.196 -2.972 14 HD1 TYR 2 HD2 TYR 2 -0.630 -0.583 -5.986 15 HD2 TYR 2 HD1 TYR 2 -3.984 1.517 -4.422 16 HE1 TYR 2 HE2 TYR 2 -1.472 -0.238 -8.271 17 HE2 TYR 2 HE1 TYR 2 -4.836 1.866 -6.702 18 HH TYR 2 HH TYR 2 -2.940 1.126 -9.506 19 HA PRO 3 HA PRO 3 -2.075 4.625 -0.937 20 HB2 PRO 3 2HB PRO 3 -0.439 6.709 -1.528 21 HB3 PRO 3 3HB PRO 3 -0.049 5.501 -0.298 22 HG2 PRO 3 2HG PRO 3 0.906 5.699 -3.128 23 HG3 PRO 3 3HG PRO 3 1.824 5.310 -1.662 24 HD2 PRO 3 2HD PRO 3 0.972 3.411 -3.394 25 HD3 PRO 3 3HD PRO 3 1.117 3.116 -1.649 26 H PHE 4 H PHE 4 -1.890 4.118 -4.180 27 HA PHE 4 HA PHE 4 -2.716 6.598 -5.261 28 HB2 PHE 4 2HB PHE 4 -3.307 3.851 -6.373 29 HB3 PHE 4 3HB PHE 4 -3.242 5.367 -7.264 30 HD1 PHE 4 HD2 PHE 4 -1.229 2.848 -5.486 31 HD2 PHE 4 HD1 PHE 4 -1.185 6.260 -8.030 32 HE1 PHE 4 HE2 PHE 4 1.155 2.462 -5.956 33 HE2 PHE 4 HE1 PHE 4 1.199 5.879 -8.505 34 HZ PHE 4 HZ PHE 4 2.372 3.980 -7.466 35 H MET 5 H MET 5 -4.920 4.261 -6.257 36 HA MET 5 HA MET 5 -7.211 5.635 -5.854 37 HB2 MET 5 2HB MET 5 -6.533 2.865 -6.327 38 HB3 MET 5 3HB MET 5 -7.966 2.988 -5.315 39 HG2 MET 5 2HG MET 5 -7.946 4.774 -7.639 40 HG3 MET 5 3HG MET 5 -7.967 3.055 -8.021 41 HE1 MET 5 3HE MET 5 -10.629 2.932 -9.060 42 HE2 MET 5 1HE MET 5 -11.651 4.263 -8.518 43 HE3 MET 5 2HE MET 5 -10.034 4.591 -9.143 44 H TRP 6 H TRP 6 -5.522 3.685 -3.466 45 HA TRP 6 HA TRP 6 -7.300 3.346 -1.462 46 HB2 TRP 6 2HB TRP 6 -4.435 3.639 -1.632 47 HB3 TRP 6 3HB TRP 6 -5.033 4.372 -0.145 48 HD1 TRP 6 HD1 TRP 6 -4.327 1.041 -1.733 49 HE1 TRP 6 HE1 TRP 6 -4.893 -0.844 -0.074 50 HE3 TRP 6 HE3 TRP 6 -6.781 3.787 1.813 51 HZ2 TRP 6 HZ2 TRP 6 -6.206 -1.130 2.408 52 HZ3 TRP 6 HZ3 TRP 6 -7.662 2.632 3.799 53 HH2 TRP 6 HH2 TRP 6 -7.379 0.224 4.088 54 H GLY 7 H GLY 7 -5.158 6.187 -1.296 55 HA2 GLY 7 2HA GLY 7 -7.308 7.631 0.078 56 HA3 GLY 7 3HA GLY 7 -5.607 8.074 0.070 57 H GLY 8 H GLY 8 -6.180 7.323 -3.029 58 HA2 GLY 8 2HA GLY 8 -7.655 8.869 -4.480 59 HA3 GLY 8 3HA GLY 8 -6.719 10.137 -3.702 60 H ALA 9 H ALA 9 -6.703 7.589 -6.061 61 HA ALA 9 HA ALA 9 -4.049 7.338 -6.715 62 HB1 ALA 9 1HB ALA 9 -6.430 7.409 -8.561 63 HB2 ALA 9 2HB ALA 9 -4.819 6.866 -9.030 64 HB3 ALA 9 3HB ALA 9 -5.717 5.991 -7.791 65 H TYR 10 H TYR 10 -2.518 8.601 -7.571 66 HA TYR 10 HA TYR 10 -3.320 11.078 -8.932 67 HB2 TYR 10 2HB TYR 10 -0.999 11.803 -7.640 68 HB3 TYR 10 3HB TYR 10 -2.628 12.234 -7.131 69 HD1 TYR 10 HD1 TYR 10 -0.960 8.915 -6.937 70 HD2 TYR 10 HD2 TYR 10 -2.472 12.267 -4.797 71 HE1 TYR 10 HE1 TYR 10 -0.610 7.713 -4.820 72 HE2 TYR 10 HE2 TYR 10 -2.126 11.075 -2.674 73 HH TYR 10 HH TYR 10 -1.982 8.611 -1.950 74 H CYS 11 H CYS 11 -2.162 8.341 -9.640 75 HA CYS 11 HA CYS 11 0.068 9.378 -11.255 76 HB2 CYS 11 2HB CYS 11 -0.070 6.835 -9.655 77 HB3 CYS 11 3HB CYS 11 0.988 6.965 -11.056 78 HG CYS 11 HG CYS 11 1.211 9.338 -8.642 79 H PHE 12 H PHE 12 -0.837 6.046 -11.369 80 HA PHE 12 HA PHE 12 -1.228 5.917 -14.087 81 HB2 PHE 12 2HB PHE 12 -2.215 3.762 -13.747 82 HB3 PHE 12 3HB PHE 12 -0.992 3.976 -12.499 83 HD1 PHE 12 HD1 PHE 12 -2.394 5.640 -10.544 84 HD2 PHE 12 HD2 PHE 12 -3.787 2.334 -12.835 85 HE1 PHE 12 HE1 PHE 12 -4.075 5.153 -8.814 86 HE2 PHE 12 HE2 PHE 12 -5.471 1.843 -11.109 87 HZ PHE 12 HZ PHE 12 -5.617 3.254 -9.096 88 H CYS 13 H CYS 13 -3.299 7.270 -11.742 89 HA CYS 13 HA CYS 13 -5.584 7.222 -13.589 90 HB2 CYS 13 2HB CYS 13 -5.358 7.603 -10.617 91 HB3 CYS 13 3HB CYS 13 -6.784 8.162 -11.484 92 HG CYS 13 HG CYS 13 -7.990 5.902 -11.504 93 H ASP 14 H ASP 14 -3.123 9.216 -12.363 94 HA ASP 14 HA ASP 14 -4.494 11.598 -13.426 95 HB2 ASP 14 2HB ASP 14 -3.242 11.166 -10.835 96 HB3 ASP 14 3HB ASP 14 -2.547 12.547 -11.679 97 H ALA 15 H ALA 15 -1.274 10.274 -12.665 98 HA ALA 15 HA ALA 15 0.394 11.905 -14.006 99 HB1 ALA 15 1HB ALA 15 1.254 9.350 -14.786 100 HB2 ALA 15 2HB ALA 15 1.780 10.287 -13.386 101 HB3 ALA 15 3HB ALA 15 0.444 9.146 -13.232 102 H GLU 16 H GLU 16 -1.638 9.418 -15.503 103 HA GLU 16 HA GLU 16 -0.884 10.456 -18.148 104 HB2 GLU 16 2HB GLU 16 -0.763 7.919 -17.419 105 HB3 GLU 16 3HB GLU 16 -2.479 7.954 -17.803 106 HG2 GLU 16 2HG GLU 16 -1.051 9.205 -19.921 107 HG3 GLU 16 3HG GLU 16 -0.291 7.657 -19.559 108 H ASN 17 H ASN 17 -3.473 10.178 -15.896 109 HA ASN 17 HA ASN 17 -5.328 11.292 -17.897 110 HB2 ASN 17 2HB ASN 17 -5.731 9.254 -15.756 111 HB3 ASN 17 3HB ASN 17 -7.062 10.351 -16.112 112 HD21 ASN 17 1HD2 ASN 17 -5.655 7.463 -16.891 113 HD22 ASN 17 2HD2 ASN 17 -6.394 7.200 -18.431 114 H THR 18 H THR 18 -4.049 13.260 -17.035 115 HA THR 18 HA THR 18 -4.660 14.246 -14.439 116 HB THR 18 HB THR 18 -3.954 16.096 -16.681 117 HG1 THR 18 HG1 THR 18 -2.265 14.115 -15.530 118 HG21 THR 18 3HG2 THR 18 -2.452 16.098 -14.159 119 HG22 THR 18 1HG2 THR 18 -4.177 16.419 -13.982 120 HG23 THR 18 2HG2 THR 18 -3.194 17.435 -15.037 Start of MODEL 6 1 H1 VAL 1 H VAL 1 1.824 -0.107 0.820 2 HA VAL 1 HA VAL 1 3.001 0.744 -1.021 3 HB VAL 1 HB VAL 1 3.306 -1.724 -0.877 4 HG11 VAL 1 1HG1 VAL 1 1.028 -2.411 -1.383 5 HG12 VAL 1 2HG1 VAL 1 1.184 -1.774 -3.021 6 HG13 VAL 1 3HG1 VAL 1 2.163 -3.150 -2.511 7 HG21 VAL 1 3HG2 VAL 1 3.515 -1.530 -3.720 8 HG22 VAL 1 1HG2 VAL 1 3.926 0.026 -2.999 9 HG23 VAL 1 2HG2 VAL 1 4.789 -1.431 -2.505 10 H TYR 2 H TYR 2 -0.313 0.402 -1.347 11 HA TYR 2 HA TYR 2 -0.244 1.587 -4.045 12 HB2 TYR 2 2HB TYR 2 -1.324 -0.769 -3.664 13 HB3 TYR 2 3HB TYR 2 -2.665 0.160 -3.004 14 HD1 TYR 2 HD2 TYR 2 -0.744 -0.609 -6.037 15 HD2 TYR 2 HD1 TYR 2 -4.073 1.501 -4.434 16 HE1 TYR 2 HE2 TYR 2 -1.596 -0.235 -8.314 17 HE2 TYR 2 HE1 TYR 2 -4.935 1.879 -6.706 18 HH TYR 2 HH TYR 2 -3.248 0.583 -9.551 19 HA PRO 3 HA PRO 3 -2.099 4.561 -0.930 20 HB2 PRO 3 2HB PRO 3 -0.439 6.630 -1.507 21 HB3 PRO 3 3HB PRO 3 -0.059 5.404 -0.292 22 HG2 PRO 3 2HG PRO 3 0.885 5.620 -3.125 23 HG3 PRO 3 3HG PRO 3 1.805 5.203 -1.668 24 HD2 PRO 3 2HD PRO 3 0.920 3.334 -3.416 25 HD3 PRO 3 3HD PRO 3 1.069 3.019 -1.675 26 H PHE 4 H PHE 4 -1.942 4.084 -4.177 27 HA PHE 4 HA PHE 4 -2.742 6.588 -5.227 28 HB2 PHE 4 2HB PHE 4 -3.369 3.861 -6.368 29 HB3 PHE 4 3HB PHE 4 -3.289 5.387 -7.242 30 HD1 PHE 4 HD2 PHE 4 -1.299 2.825 -5.500 31 HD2 PHE 4 HD1 PHE 4 -1.226 6.263 -8.008 32 HE1 PHE 4 HE2 PHE 4 1.079 2.417 -5.984 33 HE2 PHE 4 HE1 PHE 4 1.152 5.860 -8.497 34 HZ PHE 4 HZ PHE 4 2.307 3.936 -7.484 35 H MET 5 H MET 5 -4.976 4.287 -6.241 36 HA MET 5 HA MET 5 -7.250 5.681 -5.812 37 HB2 MET 5 2HB MET 5 -6.604 2.909 -6.317 38 HB3 MET 5 3HB MET 5 -8.032 3.038 -5.298 39 HG2 MET 5 2HG MET 5 -8.201 4.923 -7.446 40 HG3 MET 5 3HG MET 5 -7.865 3.314 -8.081 41 HE1 MET 5 3HE MET 5 -11.611 4.275 -8.535 42 HE2 MET 5 1HE MET 5 -9.971 4.450 -9.161 43 HE3 MET 5 2HE MET 5 -10.767 2.877 -9.201 44 H TRP 6 H TRP 6 -5.573 3.685 -3.452 45 HA TRP 6 HA TRP 6 -7.345 3.346 -1.444 46 HB2 TRP 6 2HB TRP 6 -4.479 3.607 -1.624 47 HB3 TRP 6 3HB TRP 6 -5.060 4.332 -0.128 48 HD1 TRP 6 HD1 TRP 6 -4.393 1.010 -1.746 49 HE1 TRP 6 HE1 TRP 6 -4.976 -0.885 -0.105 50 HE3 TRP 6 HE3 TRP 6 -6.818 3.747 1.827 51 HZ2 TRP 6 HZ2 TRP 6 -6.290 -1.181 2.375 52 HZ3 TRP 6 HZ3 TRP 6 -7.708 2.582 3.803 53 HH2 TRP 6 HH2 TRP 6 -7.449 0.169 4.069 54 H GLY 7 H GLY 7 -5.172 6.161 -1.260 55 HA2 GLY 7 2HA GLY 7 -7.300 7.614 0.139 56 HA3 GLY 7 3HA GLY 7 -5.594 8.038 0.129 57 H GLY 8 H GLY 8 -6.192 7.325 -2.976 58 HA2 GLY 8 2HA GLY 8 -7.653 8.904 -4.405 59 HA3 GLY 8 3HA GLY 8 -6.701 10.153 -3.615 60 H ALA 9 H ALA 9 -6.719 7.629 -6.001 61 HA ALA 9 HA ALA 9 -4.070 7.358 -6.668 62 HB1 ALA 9 1HB ALA 9 -4.851 6.916 -8.984 63 HB2 ALA 9 2HB ALA 9 -5.759 6.040 -7.751 64 HB3 ALA 9 3HB ALA 9 -6.455 7.473 -8.507 65 H TYR 10 H TYR 10 -2.530 8.615 -7.515 66 HA TYR 10 HA TYR 10 -3.311 11.113 -8.848 67 HB2 TYR 10 2HB TYR 10 -0.980 11.804 -7.558 68 HB3 TYR 10 3HB TYR 10 -2.603 12.241 -7.035 69 HD1 TYR 10 HD1 TYR 10 -0.964 8.906 -6.890 70 HD2 TYR 10 HD2 TYR 10 -2.427 12.248 -4.701 71 HE1 TYR 10 HE1 TYR 10 -0.612 7.676 -4.789 72 HE2 TYR 10 HE2 TYR 10 -2.078 11.028 -2.594 73 HH TYR 10 HH TYR 10 -0.330 8.912 -1.961 74 H CYS 11 H CYS 11 -2.185 8.373 -9.590 75 HA CYS 11 HA CYS 11 0.050 9.404 -11.202 76 HB2 CYS 11 2HB CYS 11 -0.109 6.845 -9.630 77 HB3 CYS 11 3HB CYS 11 0.945 6.979 -11.032 78 HG CYS 11 HG CYS 11 2.828 8.404 -9.940 79 H PHE 12 H PHE 12 -0.890 6.083 -11.349 80 HA PHE 12 HA PHE 12 -1.293 5.989 -14.067 81 HB2 PHE 12 2HB PHE 12 -2.299 3.841 -13.748 82 HB3 PHE 12 3HB PHE 12 -1.069 4.028 -12.503 83 HD1 PHE 12 HD1 PHE 12 -2.449 5.684 -10.524 84 HD2 PHE 12 HD2 PHE 12 -3.879 2.414 -12.844 85 HE1 PHE 12 HE1 PHE 12 -4.127 5.194 -8.793 86 HE2 PHE 12 HE2 PHE 12 -5.559 1.920 -11.117 87 HZ PHE 12 HZ PHE 12 -5.686 3.310 -9.088 88 H CYS 13 H CYS 13 -3.341 7.336 -11.698 89 HA CYS 13 HA CYS 13 -5.634 7.331 -13.536 90 HB2 CYS 13 2HB CYS 13 -5.391 7.677 -10.561 91 HB3 CYS 13 3HB CYS 13 -6.815 8.259 -11.415 92 HG CYS 13 HG CYS 13 -7.091 5.662 -10.104 93 H ASP 14 H ASP 14 -3.147 9.287 -12.300 94 HA ASP 14 HA ASP 14 -4.500 11.693 -13.331 95 HB2 ASP 14 2HB ASP 14 -3.235 11.222 -10.752 96 HB3 ASP 14 3HB ASP 14 -2.541 12.610 -11.584 97 H ALA 15 H ALA 15 -1.289 10.331 -12.597 98 HA ALA 15 HA ALA 15 0.388 11.960 -13.929 99 HB1 ALA 15 1HB ALA 15 0.415 9.192 -13.182 100 HB2 ALA 15 2HB ALA 15 1.223 9.406 -14.736 101 HB3 ALA 15 3HB ALA 15 1.760 10.323 -13.328 102 H GLU 16 H GLU 16 -1.672 9.506 -15.442 103 HA GLU 16 HA GLU 16 -0.934 10.583 -18.077 104 HB2 GLU 16 2HB GLU 16 -0.771 8.038 -17.390 105 HB3 GLU 16 3HB GLU 16 -2.489 8.052 -17.762 106 HG2 GLU 16 2HG GLU 16 -2.120 8.578 -20.007 107 HG3 GLU 16 3HG GLU 16 -0.462 9.094 -19.705 108 H ASN 17 H ASN 17 -3.505 10.229 -15.814 109 HA ASN 17 HA ASN 17 -5.395 11.331 -17.790 110 HB2 ASN 17 2HB ASN 17 -5.764 9.318 -15.609 111 HB3 ASN 17 3HB ASN 17 -7.113 10.367 -16.031 112 HD21 ASN 17 1HD2 ASN 17 -5.843 7.440 -16.575 113 HD22 ASN 17 2HD2 ASN 17 -6.448 7.129 -18.164 114 H THR 18 H THR 18 -4.099 13.302 -16.917 115 HA THR 18 HA THR 18 -4.976 14.266 -14.333 116 HB THR 18 HB THR 18 -2.716 14.806 -15.027 117 HG1 THR 18 HG1 THR 18 -3.511 16.414 -13.764 118 HG21 THR 18 3HG2 THR 18 -3.245 16.787 -17.034 119 HG22 THR 18 1HG2 THR 18 -3.895 15.231 -17.548 120 HG23 THR 18 2HG2 THR 18 -2.191 15.376 -17.116 Start of MODEL 7 1 H1 VAL 1 H VAL 1 1.859 0.175 0.902 2 HA VAL 1 HA VAL 1 3.071 0.727 -0.988 3 HB VAL 1 HB VAL 1 3.262 -1.735 -0.739 4 HG11 VAL 1 1HG1 VAL 1 0.933 -2.329 -1.128 5 HG12 VAL 1 2HG1 VAL 1 1.065 -1.798 -2.806 6 HG13 VAL 1 3HG1 VAL 1 1.991 -3.190 -2.245 7 HG21 VAL 1 3HG2 VAL 1 4.198 -2.142 -2.923 8 HG22 VAL 1 1HG2 VAL 1 3.237 -0.837 -3.618 9 HG23 VAL 1 2HG2 VAL 1 4.518 -0.470 -2.463 10 H TYR 2 H TYR 2 -0.285 0.389 -1.320 11 HA TYR 2 HA TYR 2 -0.178 1.581 -4.014 12 HB2 TYR 2 2HB TYR 2 -1.236 -0.789 -3.658 13 HB3 TYR 2 3HB TYR 2 -2.601 0.122 -3.022 14 HD1 TYR 2 HD2 TYR 2 -0.615 -0.622 -6.019 15 HD2 TYR 2 HD1 TYR 2 -3.995 1.452 -4.477 16 HE1 TYR 2 HE2 TYR 2 -1.428 -0.254 -8.311 17 HE2 TYR 2 HE1 TYR 2 -4.818 1.825 -6.765 18 HH TYR 2 HH TYR 2 -3.286 0.328 -9.534 19 HA PRO 3 HA PRO 3 -2.128 4.529 -0.933 20 HB2 PRO 3 2HB PRO 3 -0.488 6.621 -1.485 21 HB3 PRO 3 3HB PRO 3 -0.110 5.400 -0.263 22 HG2 PRO 3 2HG PRO 3 0.876 5.628 -3.081 23 HG3 PRO 3 3HG PRO 3 1.778 5.225 -1.609 24 HD2 PRO 3 2HD PRO 3 0.947 3.343 -3.369 25 HD3 PRO 3 3HD PRO 3 1.073 3.030 -1.626 26 H PHE 4 H PHE 4 -1.910 4.053 -4.178 27 HA PHE 4 HA PHE 4 -2.728 6.545 -5.242 28 HB2 PHE 4 2HB PHE 4 -3.298 3.808 -6.389 29 HB3 PHE 4 3HB PHE 4 -3.231 5.334 -7.264 30 HD1 PHE 4 HD2 PHE 4 -1.224 2.805 -5.492 31 HD2 PHE 4 HD1 PHE 4 -1.171 6.243 -8.000 32 HE1 PHE 4 HE2 PHE 4 1.166 2.436 -5.942 33 HE2 PHE 4 HE1 PHE 4 1.219 5.879 -8.455 34 HZ PHE 4 HZ PHE 4 2.392 3.974 -7.425 35 H MET 5 H MET 5 -4.915 4.215 -6.289 36 HA MET 5 HA MET 5 -7.214 5.579 -5.896 37 HB2 MET 5 2HB MET 5 -6.524 2.816 -6.393 38 HB3 MET 5 3HB MET 5 -7.969 2.925 -5.396 39 HG2 MET 5 2HG MET 5 -8.418 4.803 -7.352 40 HG3 MET 5 3HG MET 5 -7.595 3.507 -8.216 41 HE1 MET 5 3HE MET 5 -10.965 3.978 -5.736 42 HE2 MET 5 1HE MET 5 -10.539 5.021 -7.093 43 HE3 MET 5 2HE MET 5 -11.849 3.851 -7.257 44 H TRP 6 H TRP 6 -5.548 3.605 -3.511 45 HA TRP 6 HA TRP 6 -7.348 3.242 -1.532 46 HB2 TRP 6 2HB TRP 6 -4.482 3.541 -1.665 47 HB3 TRP 6 3HB TRP 6 -5.098 4.252 -0.176 48 HD1 TRP 6 HD1 TRP 6 -4.365 0.945 -1.800 49 HE1 TRP 6 HE1 TRP 6 -4.947 -0.965 -0.175 50 HE3 TRP 6 HE3 TRP 6 -6.872 3.636 1.751 51 HZ2 TRP 6 HZ2 TRP 6 -6.292 -1.287 2.286 52 HZ3 TRP 6 HZ3 TRP 6 -7.776 2.452 3.709 53 HH2 TRP 6 HH2 TRP 6 -7.491 0.041 3.969 54 H GLY 7 H GLY 7 -5.210 6.080 -1.305 55 HA2 GLY 7 2HA GLY 7 -7.375 7.507 0.062 56 HA3 GLY 7 3HA GLY 7 -5.675 7.953 0.073 57 H GLY 8 H GLY 8 -6.219 7.235 -3.039 58 HA2 GLY 8 2HA GLY 8 -7.683 8.793 -4.487 59 HA3 GLY 8 3HA GLY 8 -6.760 10.055 -3.684 60 H ALA 9 H ALA 9 -6.709 7.532 -6.070 61 HA ALA 9 HA ALA 9 -4.049 7.299 -6.701 62 HB1 ALA 9 1HB ALA 9 -6.411 7.381 -8.571 63 HB2 ALA 9 2HB ALA 9 -4.793 6.847 -9.028 64 HB3 ALA 9 3HB ALA 9 -5.703 5.957 -7.807 65 H TYR 10 H TYR 10 -2.514 8.576 -7.528 66 HA TYR 10 HA TYR 10 -3.312 11.065 -8.869 67 HB2 TYR 10 2HB TYR 10 -1.007 11.785 -7.547 68 HB3 TYR 10 3HB TYR 10 -2.642 12.202 -7.048 69 HD1 TYR 10 HD1 TYR 10 -0.962 8.888 -6.879 70 HD2 TYR 10 HD2 TYR 10 -2.503 12.210 -4.712 71 HE1 TYR 10 HE1 TYR 10 -0.625 7.663 -4.773 72 HE2 TYR 10 HE2 TYR 10 -2.169 10.995 -2.600 73 HH TYR 10 HH TYR 10 -1.835 8.869 -1.732 74 H CYS 11 H CYS 11 -2.138 8.340 -9.597 75 HA CYS 11 HA CYS 11 0.104 9.403 -11.179 76 HB2 CYS 11 2HB CYS 11 -0.040 6.842 -9.609 77 HB3 CYS 11 3HB CYS 11 1.030 6.991 -10.997 78 HG CYS 11 HG CYS 11 1.652 9.615 -9.269 79 H PHE 12 H PHE 12 -0.788 6.069 -11.338 80 HA PHE 12 HA PHE 12 -1.153 5.969 -14.061 81 HB2 PHE 12 2HB PHE 12 -2.134 3.807 -13.755 82 HB3 PHE 12 3HB PHE 12 -0.924 4.012 -12.493 83 HD1 PHE 12 HD1 PHE 12 -2.351 5.647 -10.533 84 HD2 PHE 12 HD2 PHE 12 -3.709 2.362 -12.874 85 HE1 PHE 12 HE1 PHE 12 -4.046 5.135 -8.825 86 HE2 PHE 12 HE2 PHE 12 -5.407 1.845 -11.170 87 HZ PHE 12 HZ PHE 12 -5.578 3.233 -9.143 88 H CYS 13 H CYS 13 -3.251 7.289 -11.721 89 HA CYS 13 HA CYS 13 -5.518 7.253 -13.590 90 HB2 CYS 13 2HB CYS 13 -5.321 7.601 -10.612 91 HB3 CYS 13 3HB CYS 13 -6.741 8.164 -11.486 92 HG CYS 13 HG CYS 13 -6.853 5.503 -10.157 93 H ASP 14 H ASP 14 -3.076 9.241 -12.319 94 HA ASP 14 HA ASP 14 -4.446 11.630 -13.369 95 HB2 ASP 14 2HB ASP 14 -3.211 11.175 -10.772 96 HB3 ASP 14 3HB ASP 14 -2.525 12.573 -11.595 97 H ALA 15 H ALA 15 -1.228 10.310 -12.590 98 HA ALA 15 HA ALA 15 0.446 11.963 -13.897 99 HB1 ALA 15 1HB ALA 15 1.830 10.346 -13.274 100 HB2 ALA 15 2HB ALA 15 0.499 9.193 -13.154 101 HB3 ALA 15 3HB ALA 15 1.330 9.424 -14.693 102 H GLU 16 H GLU 16 -1.559 9.481 -15.440 103 HA GLU 16 HA GLU 16 -0.790 10.559 -18.066 104 HB2 GLU 16 2HB GLU 16 -0.633 8.016 -17.369 105 HB3 GLU 16 3HB GLU 16 -2.346 8.026 -17.766 106 HG2 GLU 16 2HG GLU 16 -1.500 9.168 -19.971 107 HG3 GLU 16 3HG GLU 16 0.014 8.378 -19.537 108 H ASN 17 H ASN 17 -3.394 10.209 -15.841 109 HA ASN 17 HA ASN 17 -5.249 11.320 -17.844 110 HB2 ASN 17 2HB ASN 17 -5.647 9.255 -15.724 111 HB3 ASN 17 3HB ASN 17 -6.992 10.325 -16.108 112 HD21 ASN 17 1HD2 ASN 17 -7.391 10.548 -18.527 113 HD22 ASN 17 2HD2 ASN 17 -7.358 9.080 -19.438 114 H THR 18 H THR 18 -4.015 13.298 -16.943 115 HA THR 18 HA THR 18 -4.758 14.223 -14.336 116 HB THR 18 HB THR 18 -2.659 14.950 -15.393 117 HG1 THR 18 HG1 THR 18 -3.069 17.286 -15.029 118 HG21 THR 18 3HG2 THR 18 -3.429 15.077 -17.710 119 HG22 THR 18 1HG2 THR 18 -2.703 16.602 -17.206 120 HG23 THR 18 2HG2 THR 18 -4.457 16.450 -17.303 Start of MODEL 8 1 H1 VAL 1 H VAL 1 0.852 -0.546 0.104 2 HA VAL 1 HA VAL 1 3.189 0.818 -1.052 3 HB VAL 1 HB VAL 1 3.425 -1.617 -0.803 4 HG11 VAL 1 1HG1 VAL 1 2.063 -3.104 -2.253 5 HG12 VAL 1 2HG1 VAL 1 1.131 -2.315 -0.978 6 HG13 VAL 1 3HG1 VAL 1 1.035 -1.723 -2.637 7 HG21 VAL 1 3HG2 VAL 1 4.535 -0.394 -2.652 8 HG22 VAL 1 1HG2 VAL 1 4.202 -2.083 -3.036 9 HG23 VAL 1 2HG2 VAL 1 3.178 -0.809 -3.699 10 H TYR 2 H TYR 2 -0.181 0.430 -1.339 11 HA TYR 2 HA TYR 2 -0.118 1.645 -4.025 12 HB2 TYR 2 2HB TYR 2 -1.125 -0.750 -3.678 13 HB3 TYR 2 3HB TYR 2 -2.504 0.129 -3.027 14 HD1 TYR 2 HD2 TYR 2 -0.523 -0.554 -6.041 15 HD2 TYR 2 HD1 TYR 2 -3.934 1.440 -4.464 16 HE1 TYR 2 HE2 TYR 2 -1.358 -0.188 -8.326 17 HE2 TYR 2 HE1 TYR 2 -4.779 1.811 -6.744 18 HH TYR 2 HH TYR 2 -4.412 0.558 -9.069 19 HA PRO 3 HA PRO 3 -2.104 4.529 -0.908 20 HB2 PRO 3 2HB PRO 3 -0.511 6.658 -1.456 21 HB3 PRO 3 3HB PRO 3 -0.100 5.437 -0.246 22 HG2 PRO 3 2HG PRO 3 0.860 5.705 -3.069 23 HG3 PRO 3 3HG PRO 3 1.782 5.310 -1.607 24 HD2 PRO 3 2HD PRO 3 0.976 3.424 -3.376 25 HD3 PRO 3 3HD PRO 3 1.121 3.102 -1.636 26 H PHE 4 H PHE 4 -1.901 4.082 -4.157 27 HA PHE 4 HA PHE 4 -2.776 6.564 -5.198 28 HB2 PHE 4 2HB PHE 4 -3.304 3.824 -6.359 29 HB3 PHE 4 3HB PHE 4 -3.272 5.357 -7.224 30 HD1 PHE 4 HD2 PHE 4 -1.206 2.853 -5.484 31 HD2 PHE 4 HD1 PHE 4 -1.235 6.308 -7.970 32 HE1 PHE 4 HE2 PHE 4 1.187 2.530 -5.955 33 HE2 PHE 4 HE1 PHE 4 1.158 5.989 -8.446 34 HZ PHE 4 HZ PHE 4 2.373 4.099 -7.437 35 H MET 5 H MET 5 -4.928 4.204 -6.247 36 HA MET 5 HA MET 5 -7.249 5.521 -5.823 37 HB2 MET 5 2HB MET 5 -6.512 2.774 -6.346 38 HB3 MET 5 3HB MET 5 -7.953 2.851 -5.341 39 HG2 MET 5 2HG MET 5 -9.050 4.262 -6.978 40 HG3 MET 5 3HG MET 5 -7.596 4.265 -7.973 41 HE1 MET 5 3HE MET 5 -10.760 2.885 -7.035 42 HE2 MET 5 1HE MET 5 -10.995 1.405 -7.966 43 HE3 MET 5 2HE MET 5 -10.183 1.342 -6.402 44 H TRP 6 H TRP 6 -5.528 3.556 -3.469 45 HA TRP 6 HA TRP 6 -7.302 3.140 -1.478 46 HB2 TRP 6 2HB TRP 6 -4.445 3.497 -1.633 47 HB3 TRP 6 3HB TRP 6 -5.061 4.192 -0.136 48 HD1 TRP 6 HD1 TRP 6 -4.268 0.907 -1.769 49 HE1 TRP 6 HE1 TRP 6 -4.803 -1.019 -0.148 50 HE3 TRP 6 HE3 TRP 6 -6.821 3.534 1.797 51 HZ2 TRP 6 HZ2 TRP 6 -6.132 -1.377 2.317 52 HZ3 TRP 6 HZ3 TRP 6 -7.691 2.325 3.755 53 HH2 TRP 6 HH2 TRP 6 -7.354 -0.079 4.008 54 H GLY 7 H GLY 7 -5.227 6.027 -1.257 55 HA2 GLY 7 2HA GLY 7 -7.413 7.394 0.139 56 HA3 GLY 7 3HA GLY 7 -5.723 7.875 0.148 57 H GLY 8 H GLY 8 -6.267 7.172 -2.968 58 HA2 GLY 8 2HA GLY 8 -7.770 8.717 -4.393 59 HA3 GLY 8 3HA GLY 8 -6.862 9.987 -3.587 60 H ALA 9 H ALA 9 -6.786 7.481 -5.991 61 HA ALA 9 HA ALA 9 -4.126 7.300 -6.643 62 HB1 ALA 9 1HB ALA 9 -5.767 5.936 -7.743 63 HB2 ALA 9 2HB ALA 9 -6.500 7.351 -8.498 64 HB3 ALA 9 3HB ALA 9 -4.877 6.845 -8.965 65 H TYR 10 H TYR 10 -2.621 8.609 -7.475 66 HA TYR 10 HA TYR 10 -3.474 11.092 -8.794 67 HB2 TYR 10 2HB TYR 10 -1.171 11.844 -7.486 68 HB3 TYR 10 3HB TYR 10 -2.810 12.230 -6.972 69 HD1 TYR 10 HD1 TYR 10 -1.069 8.945 -6.835 70 HD2 TYR 10 HD2 TYR 10 -2.655 12.226 -4.637 71 HE1 TYR 10 HE1 TYR 10 -0.695 7.714 -4.739 72 HE2 TYR 10 HE2 TYR 10 -2.284 11.004 -2.535 73 HH TYR 10 HH TYR 10 -1.770 9.007 -1.632 74 H CYS 11 H CYS 11 -2.257 8.393 -9.547 75 HA CYS 11 HA CYS 11 -0.049 9.505 -11.142 76 HB2 CYS 11 2HB CYS 11 -0.131 6.934 -9.585 77 HB3 CYS 11 3HB CYS 11 0.924 7.110 -10.981 78 HG CYS 11 HG CYS 11 1.060 8.865 -8.054 79 H PHE 12 H PHE 12 -0.885 6.157 -11.310 80 HA PHE 12 HA PHE 12 -1.270 6.065 -14.031 81 HB2 PHE 12 2HB PHE 12 -2.205 3.883 -13.729 82 HB3 PHE 12 3HB PHE 12 -0.990 4.104 -12.475 83 HD1 PHE 12 HD1 PHE 12 -2.431 5.698 -10.493 84 HD2 PHE 12 HD2 PHE 12 -3.748 2.405 -12.846 85 HE1 PHE 12 HE1 PHE 12 -4.103 5.144 -8.775 86 HE2 PHE 12 HE2 PHE 12 -5.422 1.846 -11.133 87 HZ PHE 12 HZ PHE 12 -5.602 3.216 -9.094 88 H CYS 13 H CYS 13 -3.366 7.341 -11.669 89 HA CYS 13 HA CYS 13 -5.650 7.270 -13.517 90 HB2 CYS 13 2HB CYS 13 -5.435 7.603 -10.539 91 HB3 CYS 13 3HB CYS 13 -6.872 8.144 -11.397 92 HG CYS 13 HG CYS 13 -7.030 5.515 -10.098 93 H ASP 14 H ASP 14 -3.233 9.295 -12.259 94 HA ASP 14 HA ASP 14 -4.657 11.664 -13.279 95 HB2 ASP 14 2HB ASP 14 -3.396 11.215 -10.694 96 HB3 ASP 14 3HB ASP 14 -2.737 12.629 -11.513 97 H ALA 15 H ALA 15 -1.414 10.384 -12.546 98 HA ALA 15 HA ALA 15 0.209 12.091 -13.869 99 HB1 ALA 15 1HB ALA 15 1.182 9.586 -14.641 100 HB2 ALA 15 2HB ALA 15 1.632 10.518 -13.213 101 HB3 ALA 15 3HB ALA 15 0.342 9.320 -13.113 102 H GLU 16 H GLU 16 -1.581 9.420 -15.393 103 HA GLU 16 HA GLU 16 -0.811 10.381 -18.035 104 HB2 GLU 16 2HB GLU 16 -0.996 7.884 -17.194 105 HB3 GLU 16 3HB GLU 16 -2.688 8.093 -17.625 106 HG2 GLU 16 2HG GLU 16 -1.573 9.027 -19.859 107 HG3 GLU 16 3HG GLU 16 -0.294 7.927 -19.347 108 H ASN 17 H ASN 17 -3.472 10.491 -15.848 109 HA ASN 17 HA ASN 17 -5.281 11.432 -17.958 110 HB2 ASN 17 2HB ASN 17 -5.758 9.692 -15.914 111 HB3 ASN 17 3HB ASN 17 -6.313 11.205 -15.204 112 HD21 ASN 17 1HD2 ASN 17 -7.166 8.610 -17.077 113 HD22 ASN 17 2HD2 ASN 17 -8.593 9.255 -17.808 114 H THR 18 H THR 18 -3.187 13.137 -17.285 115 HA THR 18 HA THR 18 -3.768 15.032 -15.302 116 HB THR 18 HB THR 18 -1.573 14.860 -16.438 117 HG1 THR 18 HG1 THR 18 -2.242 16.817 -15.346 118 HG21 THR 18 3HG2 THR 18 -1.237 15.265 -18.639 119 HG22 THR 18 1HG2 THR 18 -2.453 16.541 -18.698 120 HG23 THR 18 2HG2 THR 18 -2.946 14.849 -18.765 Start of MODEL 9 1 H1 VAL 1 H VAL 1 1.932 -0.282 0.801 2 HA VAL 1 HA VAL 1 3.194 0.901 -1.035 3 HB VAL 1 HB VAL 1 3.467 -1.523 -0.777 4 HG11 VAL 1 1HG1 VAL 1 1.081 -2.121 -0.973 5 HG12 VAL 1 2HG1 VAL 1 1.158 -1.774 -2.702 6 HG13 VAL 1 3HG1 VAL 1 2.113 -3.092 -2.023 7 HG21 VAL 1 3HG2 VAL 1 4.537 -0.302 -2.654 8 HG22 VAL 1 1HG2 VAL 1 4.231 -2.002 -3.009 9 HG23 VAL 1 2HG2 VAL 1 3.177 -0.758 -3.680 10 H TYR 2 H TYR 2 -0.171 0.471 -1.340 11 HA TYR 2 HA TYR 2 -0.106 1.677 -4.029 12 HB2 TYR 2 2HB TYR 2 -1.084 -0.729 -3.683 13 HB3 TYR 2 3HB TYR 2 -2.478 0.133 -3.041 14 HD1 TYR 2 HD2 TYR 2 -0.475 -0.534 -6.044 15 HD2 TYR 2 HD1 TYR 2 -3.917 1.426 -4.488 16 HE1 TYR 2 HE2 TYR 2 -1.304 -0.184 -8.333 17 HE2 TYR 2 HE1 TYR 2 -4.755 1.780 -6.773 18 HH TYR 2 HH TYR 2 -3.163 0.357 -9.555 19 HA PRO 3 HA PRO 3 -2.150 4.546 -0.936 20 HB2 PRO 3 2HB PRO 3 -0.580 6.693 -1.481 21 HB3 PRO 3 3HB PRO 3 -0.162 5.482 -0.264 22 HG2 PRO 3 2HG PRO 3 0.814 5.752 -3.082 23 HG3 PRO 3 3HG PRO 3 1.731 5.374 -1.612 24 HD2 PRO 3 2HD PRO 3 0.961 3.472 -3.379 25 HD3 PRO 3 3HD PRO 3 1.098 3.157 -1.638 26 H PHE 4 H PHE 4 -1.914 4.094 -4.185 27 HA PHE 4 HA PHE 4 -2.815 6.560 -5.238 28 HB2 PHE 4 2HB PHE 4 -3.299 3.810 -6.395 29 HB3 PHE 4 3HB PHE 4 -3.280 5.340 -7.264 30 HD1 PHE 4 HD2 PHE 4 -1.195 2.869 -5.503 31 HD2 PHE 4 HD1 PHE 4 -1.250 6.317 -7.998 32 HE1 PHE 4 HE2 PHE 4 1.206 2.575 -5.955 33 HE2 PHE 4 HE1 PHE 4 1.150 6.028 -8.455 34 HZ PHE 4 HZ PHE 4 2.382 4.156 -7.433 35 H MET 5 H MET 5 -4.927 4.163 -6.290 36 HA MET 5 HA MET 5 -7.268 5.452 -5.891 37 HB2 MET 5 2HB MET 5 -6.491 2.713 -6.396 38 HB3 MET 5 3HB MET 5 -7.937 2.774 -5.398 39 HG2 MET 5 2HG MET 5 -8.847 4.415 -7.127 40 HG3 MET 5 3HG MET 5 -7.518 3.876 -8.151 41 HE1 MET 5 3HE MET 5 -10.832 3.301 -6.606 42 HE2 MET 5 1HE MET 5 -11.348 1.682 -7.081 43 HE3 MET 5 2HE MET 5 -10.219 1.890 -5.742 44 H TRP 6 H TRP 6 -5.536 3.526 -3.514 45 HA TRP 6 HA TRP 6 -7.323 3.100 -1.533 46 HB2 TRP 6 2HB TRP 6 -4.467 3.490 -1.669 47 HB3 TRP 6 3HB TRP 6 -5.105 4.175 -0.177 48 HD1 TRP 6 HD1 TRP 6 -4.273 0.898 -1.815 49 HE1 TRP 6 HE1 TRP 6 -4.791 -1.034 -0.195 50 HE3 TRP 6 HE3 TRP 6 -6.849 3.499 1.753 51 HZ2 TRP 6 HZ2 TRP 6 -6.117 -1.406 2.269 52 HZ3 TRP 6 HZ3 TRP 6 -7.710 2.280 3.710 53 HH2 TRP 6 HH2 TRP 6 -7.350 -0.122 3.960 54 H GLY 7 H GLY 7 -5.274 6.002 -1.299 55 HA2 GLY 7 2HA GLY 7 -7.481 7.357 0.074 56 HA3 GLY 7 3HA GLY 7 -5.796 7.856 0.086 57 H GLY 8 H GLY 8 -6.325 7.129 -3.029 58 HA2 GLY 8 2HA GLY 8 -7.836 8.646 -4.470 59 HA3 GLY 8 3HA GLY 8 -6.952 9.934 -3.665 60 H ALA 9 H ALA 9 -6.827 7.425 -6.062 61 HA ALA 9 HA ALA 9 -4.160 7.275 -6.694 62 HB1 ALA 9 1HB ALA 9 -5.775 5.888 -7.804 63 HB2 ALA 9 2HB ALA 9 -6.524 7.293 -8.564 64 HB3 ALA 9 3HB ALA 9 -4.891 6.808 -9.022 65 H TYR 10 H TYR 10 -2.667 8.602 -7.518 66 HA TYR 10 HA TYR 10 -3.541 11.071 -8.848 67 HB2 TYR 10 2HB TYR 10 -1.257 11.853 -7.525 68 HB3 TYR 10 3HB TYR 10 -2.904 12.222 -7.025 69 HD1 TYR 10 HD1 TYR 10 -1.126 8.959 -6.864 70 HD2 TYR 10 HD2 TYR 10 -2.771 12.226 -4.690 71 HE1 TYR 10 HE1 TYR 10 -0.756 7.738 -4.761 72 HE2 TYR 10 HE2 TYR 10 -2.404 11.014 -2.581 73 HH TYR 10 HH TYR 10 -1.738 9.118 -1.639 74 H CYS 11 H CYS 11 -2.284 8.386 -9.587 75 HA CYS 11 HA CYS 11 -0.079 9.523 -11.168 76 HB2 CYS 11 2HB CYS 11 -0.141 6.954 -9.606 77 HB3 CYS 11 3HB CYS 11 0.923 7.141 -10.995 78 HG CYS 11 HG CYS 11 2.433 9.176 -9.937 79 H PHE 12 H PHE 12 -0.872 6.164 -11.335 80 HA PHE 12 HA PHE 12 -1.235 6.062 -14.058 81 HB2 PHE 12 2HB PHE 12 -2.147 3.869 -13.759 82 HB3 PHE 12 3HB PHE 12 -0.943 4.107 -12.496 83 HD1 PHE 12 HD1 PHE 12 -2.419 5.690 -10.529 84 HD2 PHE 12 HD2 PHE 12 -3.675 2.372 -12.882 85 HE1 PHE 12 HE1 PHE 12 -4.096 5.118 -8.822 86 HE2 PHE 12 HE2 PHE 12 -5.354 1.796 -11.179 87 HZ PHE 12 HZ PHE 12 -5.567 3.170 -9.146 88 H CYS 13 H CYS 13 -3.365 7.317 -11.715 89 HA CYS 13 HA CYS 13 -5.635 7.213 -13.579 90 HB2 CYS 13 2HB CYS 13 -5.445 7.556 -10.600 91 HB3 CYS 13 3HB CYS 13 -6.883 8.077 -11.470 92 HG CYS 13 HG CYS 13 -8.012 5.781 -11.457 93 H ASP 14 H ASP 14 -3.252 9.271 -12.307 94 HA ASP 14 HA ASP 14 -4.698 11.620 -13.345 95 HB2 ASP 14 2HB ASP 14 -3.448 11.193 -10.750 96 HB3 ASP 14 3HB ASP 14 -2.805 12.614 -11.567 97 H ALA 15 H ALA 15 -1.444 10.382 -12.583 98 HA ALA 15 HA ALA 15 0.167 12.106 -13.899 99 HB1 ALA 15 1HB ALA 15 1.605 10.554 -13.227 100 HB2 ALA 15 2HB ALA 15 0.329 9.339 -13.135 101 HB3 ALA 15 3HB ALA 15 1.178 9.612 -14.656 102 H GLU 16 H GLU 16 -1.583 9.412 -15.429 103 HA GLU 16 HA GLU 16 -0.803 10.375 -18.067 104 HB2 GLU 16 2HB GLU 16 -0.964 7.878 -17.221 105 HB3 GLU 16 3HB GLU 16 -2.654 8.065 -17.666 106 HG2 GLU 16 2HG GLU 16 -1.957 8.714 -19.937 107 HG3 GLU 16 3HG GLU 16 -0.279 8.428 -19.477 108 H ASN 17 H ASN 17 -3.481 10.458 -15.901 109 HA ASN 17 HA ASN 17 -5.285 11.373 -18.026 110 HB2 ASN 17 2HB ASN 17 -5.757 9.628 -15.986 111 HB3 ASN 17 3HB ASN 17 -6.338 11.134 -15.281 112 HD21 ASN 17 1HD2 ASN 17 -8.470 11.028 -15.396 113 HD22 ASN 17 2HD2 ASN 17 -9.384 10.685 -16.822 114 H THR 18 H THR 18 -3.221 13.106 -17.341 115 HA THR 18 HA THR 18 -3.698 14.978 -15.363 116 HB THR 18 HB THR 18 -2.388 16.557 -16.664 117 HG1 THR 18 HG1 THR 18 -2.681 16.512 -18.755 118 HG21 THR 18 3HG2 THR 18 -0.394 15.366 -16.718 119 HG22 THR 18 1HG2 THR 18 -1.170 13.897 -17.309 120 HG23 THR 18 2HG2 THR 18 -1.386 14.394 -15.631 Start of MODEL 10 1 H1 VAL 1 H VAL 1 0.975 0.951 0.183 2 HA VAL 1 HA VAL 1 3.281 0.921 -1.073 3 HB VAL 1 HB VAL 1 3.538 -1.490 -0.785 4 HG11 VAL 1 1HG1 VAL 1 1.121 -2.039 -0.863 5 HG12 VAL 1 2HG1 VAL 1 1.157 -1.790 -2.610 6 HG13 VAL 1 3HG1 VAL 1 2.109 -3.084 -1.883 7 HG21 VAL 1 3HG2 VAL 1 4.175 -2.050 -3.046 8 HG22 VAL 1 1HG2 VAL 1 3.123 -0.789 -3.689 9 HG23 VAL 1 2HG2 VAL 1 4.544 -0.353 -2.739 10 H TYR 2 H TYR 2 -0.101 0.494 -1.332 11 HA TYR 2 HA TYR 2 -0.060 1.691 -4.026 12 HB2 TYR 2 2HB TYR 2 -1.027 -0.717 -3.663 13 HB3 TYR 2 3HB TYR 2 -2.420 0.143 -3.015 14 HD1 TYR 2 HD2 TYR 2 -0.437 -0.531 -6.029 15 HD2 TYR 2 HD1 TYR 2 -3.872 1.427 -4.456 16 HE1 TYR 2 HE2 TYR 2 -1.283 -0.193 -8.314 17 HE2 TYR 2 HE1 TYR 2 -4.728 1.769 -6.736 18 HH TYR 2 HH TYR 2 -3.119 0.368 -9.533 19 HA PRO 3 HA PRO 3 -2.092 4.563 -0.927 20 HB2 PRO 3 2HB PRO 3 -0.533 6.714 -1.489 21 HB3 PRO 3 3HB PRO 3 -0.103 5.507 -0.271 22 HG2 PRO 3 2HG PRO 3 0.853 5.773 -3.095 23 HG3 PRO 3 3HG PRO 3 1.781 5.401 -1.630 24 HD2 PRO 3 2HD PRO 3 1.006 3.492 -3.387 25 HD3 PRO 3 3HD PRO 3 1.156 3.183 -1.646 26 H PHE 4 H PHE 4 -1.878 4.101 -4.175 27 HA PHE 4 HA PHE 4 -2.792 6.561 -5.232 28 HB2 PHE 4 2HB PHE 4 -3.280 3.805 -6.374 29 HB3 PHE 4 3HB PHE 4 -3.269 5.332 -7.249 30 HD1 PHE 4 HD2 PHE 4 -1.169 2.869 -5.493 31 HD2 PHE 4 HD1 PHE 4 -1.245 6.308 -8.000 32 HE1 PHE 4 HE2 PHE 4 1.228 2.576 -5.962 33 HE2 PHE 4 HE1 PHE 4 1.152 6.020 -8.474 34 HZ PHE 4 HZ PHE 4 2.392 4.153 -7.453 35 H MET 5 H MET 5 -4.909 4.160 -6.262 36 HA MET 5 HA MET 5 -7.248 5.447 -5.848 37 HB2 MET 5 2HB MET 5 -6.471 2.708 -6.351 38 HB3 MET 5 3HB MET 5 -7.911 2.769 -5.343 39 HG2 MET 5 2HG MET 5 -8.397 4.641 -7.321 40 HG3 MET 5 3HG MET 5 -7.595 3.317 -8.164 41 HE1 MET 5 3HE MET 5 -10.338 3.900 -9.208 42 HE2 MET 5 1HE MET 5 -11.743 3.301 -8.326 43 HE3 MET 5 2HE MET 5 -10.849 4.693 -7.717 44 H TRP 6 H TRP 6 -5.496 3.529 -3.478 45 HA TRP 6 HA TRP 6 -7.267 3.104 -1.483 46 HB2 TRP 6 2HB TRP 6 -4.414 3.497 -1.642 47 HB3 TRP 6 3HB TRP 6 -5.039 4.191 -0.149 48 HD1 TRP 6 HD1 TRP 6 -4.205 0.908 -1.767 49 HE1 TRP 6 HE1 TRP 6 -4.714 -1.016 -0.134 50 HE3 TRP 6 HE3 TRP 6 -6.786 3.521 1.789 51 HZ2 TRP 6 HZ2 TRP 6 -6.035 -1.378 2.334 52 HZ3 TRP 6 HZ3 TRP 6 -7.639 2.312 3.755 53 HH2 TRP 6 HH2 TRP 6 -7.271 -0.087 4.019 54 H GLY 7 H GLY 7 -5.224 6.014 -1.278 55 HA2 GLY 7 2HA GLY 7 -7.425 7.367 0.108 56 HA3 GLY 7 3HA GLY 7 -5.741 7.869 0.108 57 H GLY 8 H GLY 8 -6.284 7.135 -3.001 58 HA2 GLY 8 2HA GLY 8 -7.810 8.646 -4.436 59 HA3 GLY 8 3HA GLY 8 -6.919 9.936 -3.641 60 H ALA 9 H ALA 9 -6.811 7.417 -6.028 61 HA ALA 9 HA ALA 9 -4.149 7.267 -6.681 62 HB1 ALA 9 1HB ALA 9 -6.526 7.278 -8.535 63 HB2 ALA 9 2HB ALA 9 -4.896 6.788 -8.999 64 HB3 ALA 9 3HB ALA 9 -5.775 5.876 -7.772 65 H TYR 10 H TYR 10 -2.663 8.592 -7.522 66 HA TYR 10 HA TYR 10 -3.550 11.054 -8.856 67 HB2 TYR 10 2HB TYR 10 -1.256 11.845 -7.552 68 HB3 TYR 10 3HB TYR 10 -2.900 12.215 -7.043 69 HD1 TYR 10 HD1 TYR 10 -1.119 8.954 -6.879 70 HD2 TYR 10 HD2 TYR 10 -2.752 12.229 -4.709 71 HE1 TYR 10 HE1 TYR 10 -0.734 7.743 -4.773 72 HE2 TYR 10 HE2 TYR 10 -2.371 11.027 -2.597 73 HH TYR 10 HH TYR 10 -1.389 9.249 -1.641 74 H CYS 11 H CYS 11 -2.295 8.368 -9.592 75 HA CYS 11 HA CYS 11 -0.103 9.500 -11.194 76 HB2 CYS 11 2HB CYS 11 -0.150 6.938 -9.620 77 HB3 CYS 11 3HB CYS 11 0.903 7.120 -11.018 78 HG CYS 11 HG CYS 11 1.032 9.455 -8.555 79 H PHE 12 H PHE 12 -0.893 6.140 -11.340 80 HA PHE 12 HA PHE 12 -1.276 6.025 -14.060 81 HB2 PHE 12 2HB PHE 12 -2.181 3.832 -13.744 82 HB3 PHE 12 3HB PHE 12 -0.969 4.078 -12.491 83 HD1 PHE 12 HD1 PHE 12 -2.433 5.666 -10.521 84 HD2 PHE 12 HD2 PHE 12 -3.701 2.337 -12.850 85 HE1 PHE 12 HE1 PHE 12 -4.097 5.100 -8.799 86 HE2 PHE 12 HE2 PHE 12 -5.367 1.766 -11.132 87 HZ PHE 12 HZ PHE 12 -5.568 3.148 -9.104 88 H CYS 13 H CYS 13 -3.390 7.287 -11.707 89 HA CYS 13 HA CYS 13 -5.673 7.172 -13.554 90 HB2 CYS 13 2HB CYS 13 -5.462 7.528 -10.578 91 HB3 CYS 13 3HB CYS 13 -6.907 8.044 -11.439 92 HG CYS 13 HG CYS 13 -6.771 5.324 -10.107 93 H ASP 14 H ASP 14 -3.284 9.239 -12.309 94 HA ASP 14 HA ASP 14 -4.741 11.581 -13.346 95 HB2 ASP 14 2HB ASP 14 -3.469 11.168 -10.759 96 HB3 ASP 14 3HB ASP 14 -2.839 12.589 -11.588 97 H ALA 15 H ALA 15 -1.480 10.351 -12.603 98 HA ALA 15 HA ALA 15 0.119 12.072 -13.938 99 HB1 ALA 15 1HB ALA 15 1.564 10.524 -13.270 100 HB2 ALA 15 2HB ALA 15 0.291 9.308 -13.163 101 HB3 ALA 15 3HB ALA 15 1.128 9.576 -14.692 102 H GLU 16 H GLU 16 -1.634 9.366 -15.444 103 HA GLU 16 HA GLU 16 -0.876 10.318 -18.092 104 HB2 GLU 16 2HB GLU 16 -1.028 7.825 -17.234 105 HB3 GLU 16 3HB GLU 16 -2.723 8.009 -17.665 106 HG2 GLU 16 2HG GLU 16 -1.167 9.003 -19.814 107 HG3 GLU 16 3HG GLU 16 -0.515 7.434 -19.344 108 H ASN 17 H ASN 17 -3.539 10.408 -15.907 109 HA ASN 17 HA ASN 17 -5.360 11.309 -18.023 110 HB2 ASN 17 2HB ASN 17 -5.817 9.579 -15.971 111 HB3 ASN 17 3HB ASN 17 -6.385 11.089 -15.265 112 HD21 ASN 17 1HD2 ASN 17 -7.573 8.502 -16.531 113 HD22 ASN 17 2HD2 ASN 17 -8.871 9.121 -17.490 114 H THR 18 H THR 18 -3.294 13.051 -17.377 115 HA THR 18 HA THR 18 -4.712 15.182 -15.913 116 HB THR 18 HB THR 18 -2.696 14.495 -14.713 117 HG1 THR 18 HG1 THR 18 -2.019 16.542 -14.391 118 HG21 THR 18 3HG2 THR 18 -0.741 14.036 -15.700 119 HG22 THR 18 1HG2 THR 18 -0.763 15.542 -16.616 120 HG23 THR 18 2HG2 THR 18 -1.609 14.122 -17.232 Start of MODEL 11 1 H1 VAL 1 H VAL 1 2.042 -0.211 0.807 2 HA VAL 1 HA VAL 1 3.273 0.894 -1.088 3 HB VAL 1 HB VAL 1 3.520 -1.521 -0.801 4 HG11 VAL 1 1HG1 VAL 1 1.265 -1.941 -2.734 5 HG12 VAL 1 2HG1 VAL 1 2.065 -3.119 -1.692 6 HG13 VAL 1 3HG1 VAL 1 0.992 -1.906 -0.993 7 HG21 VAL 1 3HG2 VAL 1 4.163 -2.074 -3.059 8 HG22 VAL 1 1HG2 VAL 1 3.108 -0.816 -3.704 9 HG23 VAL 1 2HG2 VAL 1 4.527 -0.375 -2.753 10 H TYR 2 H TYR 2 -0.111 0.495 -1.316 11 HA TYR 2 HA TYR 2 -0.087 1.678 -4.016 12 HB2 TYR 2 2HB TYR 2 -1.073 -0.718 -3.632 13 HB3 TYR 2 3HB TYR 2 -2.450 0.157 -2.971 14 HD1 TYR 2 HD2 TYR 2 -0.509 -0.548 -6.005 15 HD2 TYR 2 HD1 TYR 2 -3.906 1.450 -4.401 16 HE1 TYR 2 HE2 TYR 2 -1.378 -0.210 -8.281 17 HE2 TYR 2 HE1 TYR 2 -4.785 1.792 -6.673 18 HH TYR 2 HH TYR 2 -3.637 0.161 -9.352 19 HA PRO 3 HA PRO 3 -2.056 4.585 -0.909 20 HB2 PRO 3 2HB PRO 3 -0.482 6.717 -1.497 21 HB3 PRO 3 3HB PRO 3 -0.051 5.511 -0.279 22 HG2 PRO 3 2HG PRO 3 0.878 5.755 -3.114 23 HG3 PRO 3 3HG PRO 3 1.817 5.380 -1.657 24 HD2 PRO 3 2HD PRO 3 1.004 3.471 -3.397 25 HD3 PRO 3 3HD PRO 3 1.170 3.168 -1.655 26 H PHE 4 H PHE 4 -1.877 4.108 -4.158 27 HA PHE 4 HA PHE 4 -2.779 6.571 -5.216 28 HB2 PHE 4 2HB PHE 4 -3.309 3.815 -6.339 29 HB3 PHE 4 3HB PHE 4 -3.291 5.338 -7.223 30 HD1 PHE 4 HD2 PHE 4 -1.198 2.862 -5.477 31 HD2 PHE 4 HD1 PHE 4 -1.265 6.289 -8.000 32 HE1 PHE 4 HE2 PHE 4 1.191 2.541 -5.970 33 HE2 PHE 4 HE1 PHE 4 1.124 5.974 -8.498 34 HZ PHE 4 HZ PHE 4 2.356 4.099 -7.481 35 H MET 5 H MET 5 -4.931 4.185 -6.210 36 HA MET 5 HA MET 5 -7.253 5.499 -5.778 37 HB2 MET 5 2HB MET 5 -6.510 2.750 -6.276 38 HB3 MET 5 3HB MET 5 -7.937 2.831 -5.252 39 HG2 MET 5 2HG MET 5 -7.875 4.564 -7.652 40 HG3 MET 5 3HG MET 5 -8.074 2.830 -7.897 41 HE1 MET 5 3HE MET 5 -11.621 2.373 -7.731 42 HE2 MET 5 1HE MET 5 -10.856 3.384 -8.957 43 HE3 MET 5 2HE MET 5 -10.010 1.970 -8.328 44 H TRP 6 H TRP 6 -5.495 3.576 -3.417 45 HA TRP 6 HA TRP 6 -7.249 3.181 -1.402 46 HB2 TRP 6 2HB TRP 6 -4.393 3.542 -1.593 47 HB3 TRP 6 3HB TRP 6 -4.995 4.249 -0.096 48 HD1 TRP 6 HD1 TRP 6 -4.218 0.949 -1.712 49 HE1 TRP 6 HE1 TRP 6 -4.728 -0.962 -0.065 50 HE3 TRP 6 HE3 TRP 6 -6.722 3.607 1.867 51 HZ2 TRP 6 HZ2 TRP 6 -6.021 -1.299 2.421 52 HZ3 TRP 6 HZ3 TRP 6 -7.564 2.415 3.848 53 HH2 TRP 6 HH2 TRP 6 -7.220 0.012 4.117 54 H GLY 7 H GLY 7 -5.172 6.069 -1.233 55 HA2 GLY 7 2HA GLY 7 -7.342 7.453 0.170 56 HA3 GLY 7 3HA GLY 7 -5.653 7.937 0.149 57 H GLY 8 H GLY 8 -6.246 7.190 -2.950 58 HA2 GLY 8 2HA GLY 8 -7.768 8.710 -4.377 59 HA3 GLY 8 3HA GLY 8 -6.857 9.995 -3.597 60 H ALA 9 H ALA 9 -6.798 7.464 -5.974 61 HA ALA 9 HA ALA 9 -4.145 7.284 -6.654 62 HB1 ALA 9 1HB ALA 9 -6.541 7.311 -8.482 63 HB2 ALA 9 2HB ALA 9 -4.921 6.803 -8.963 64 HB3 ALA 9 3HB ALA 9 -5.795 5.905 -7.722 65 H TYR 10 H TYR 10 -2.655 8.590 -7.515 66 HA TYR 10 HA TYR 10 -3.530 11.056 -8.851 67 HB2 TYR 10 2HB TYR 10 -1.214 11.827 -7.574 68 HB3 TYR 10 3HB TYR 10 -2.848 12.218 -7.051 69 HD1 TYR 10 HD1 TYR 10 -1.100 8.939 -6.889 70 HD2 TYR 10 HD2 TYR 10 -2.680 12.240 -4.718 71 HE1 TYR 10 HE1 TYR 10 -0.708 7.733 -4.781 72 HE2 TYR 10 HE2 TYR 10 -2.291 11.044 -2.605 73 HH TYR 10 HH TYR 10 -1.811 9.021 -1.696 74 H CYS 11 H CYS 11 -2.310 8.353 -9.587 75 HA CYS 11 HA CYS 11 -0.124 9.456 -11.218 76 HB2 CYS 11 2HB CYS 11 -0.180 6.901 -9.633 77 HB3 CYS 11 3HB CYS 11 0.859 7.067 -11.042 78 HG CYS 11 HG CYS 11 1.118 9.553 -8.801 79 H PHE 12 H PHE 12 -0.950 6.104 -11.341 80 HA PHE 12 HA PHE 12 -1.363 5.981 -14.057 81 HB2 PHE 12 2HB PHE 12 -2.288 3.799 -13.722 82 HB3 PHE 12 3HB PHE 12 -1.060 4.038 -12.483 83 HD1 PHE 12 HD1 PHE 12 -2.486 5.650 -10.504 84 HD2 PHE 12 HD2 PHE 12 -3.814 2.325 -12.805 85 HE1 PHE 12 HE1 PHE 12 -4.137 5.109 -8.762 86 HE2 PHE 12 HE2 PHE 12 -5.468 1.779 -11.067 87 HZ PHE 12 HZ PHE 12 -5.632 3.171 -9.043 88 H CYS 13 H CYS 13 -3.438 7.276 -11.687 89 HA CYS 13 HA CYS 13 -5.742 7.177 -13.510 90 HB2 CYS 13 2HB CYS 13 -5.496 7.543 -10.538 91 HB3 CYS 13 3HB CYS 13 -6.944 8.070 -11.386 92 HG CYS 13 HG CYS 13 -7.794 5.622 -12.158 93 H ASP 14 H ASP 14 -3.319 9.223 -12.299 94 HA ASP 14 HA ASP 14 -4.761 11.576 -13.331 95 HB2 ASP 14 2HB ASP 14 -3.470 11.161 -10.755 96 HB3 ASP 14 3HB ASP 14 -2.829 12.570 -11.596 97 H ALA 15 H ALA 15 -1.506 10.316 -12.616 98 HA ALA 15 HA ALA 15 0.097 12.013 -13.974 99 HB1 ALA 15 1HB ALA 15 1.531 10.453 -13.312 100 HB2 ALA 15 2HB ALA 15 0.247 9.249 -13.192 101 HB3 ALA 15 3HB ALA 15 1.074 9.506 -14.728 102 H GLU 16 H GLU 16 -1.698 9.319 -15.451 103 HA GLU 16 HA GLU 16 -0.958 10.252 -18.110 104 HB2 GLU 16 2HB GLU 16 -1.127 7.765 -17.241 105 HB3 GLU 16 3HB GLU 16 -2.824 7.965 -17.655 106 HG2 GLU 16 2HG GLU 16 -2.426 7.797 -19.837 107 HG3 GLU 16 3HG GLU 16 -1.032 8.873 -19.757 108 H ASN 17 H ASN 17 -3.597 10.380 -15.900 109 HA ASN 17 HA ASN 17 -5.431 11.291 -18.001 110 HB2 ASN 17 2HB ASN 17 -5.884 9.576 -15.935 111 HB3 ASN 17 3HB ASN 17 -6.427 11.096 -15.230 112 HD21 ASN 17 1HD2 ASN 17 -6.683 9.303 -18.282 113 HD22 ASN 17 2HD2 ASN 17 -8.363 9.627 -18.527 114 H THR 18 H THR 18 -3.343 13.015 -17.393 115 HA THR 18 HA THR 18 -4.018 14.953 -15.437 116 HB THR 18 HB THR 18 -2.466 15.928 -17.737 117 HG1 THR 18 HG1 THR 18 -1.111 14.311 -17.848 118 HG21 THR 18 3HG2 THR 18 -1.233 16.977 -16.123 119 HG22 THR 18 1HG2 THR 18 -1.373 15.636 -14.987 120 HG23 THR 18 2HG2 THR 18 -2.729 16.740 -15.221 Start of MODEL 12 1 H1 VAL 1 H VAL 1 1.673 -0.014 0.839 2 HA VAL 1 HA VAL 1 2.881 0.747 -1.002 3 HB VAL 1 HB VAL 1 3.158 -1.723 -0.840 4 HG11 VAL 1 1HG1 VAL 1 2.006 -3.156 -2.450 5 HG12 VAL 1 2HG1 VAL 1 0.861 -2.370 -1.361 6 HG13 VAL 1 3HG1 VAL 1 1.063 -1.776 -3.010 7 HG21 VAL 1 3HG2 VAL 1 4.614 -1.572 -2.521 8 HG22 VAL 1 1HG2 VAL 1 3.323 -1.437 -3.716 9 HG23 VAL 1 2HG2 VAL 1 3.906 0.003 -2.881 10 H TYR 2 H TYR 2 -0.435 0.444 -1.347 11 HA TYR 2 HA TYR 2 -0.334 1.607 -4.053 12 HB2 TYR 2 2HB TYR 2 -1.447 -0.732 -3.660 13 HB3 TYR 2 3HB TYR 2 -2.780 0.220 -3.015 14 HD1 TYR 2 HD2 TYR 2 -0.853 -0.599 -6.031 15 HD2 TYR 2 HD1 TYR 2 -4.161 1.569 -4.463 16 HE1 TYR 2 HE2 TYR 2 -1.688 -0.232 -8.315 17 HE2 TYR 2 HE1 TYR 2 -5.006 1.941 -6.743 18 HH TYR 2 HH TYR 2 -3.156 0.940 -9.573 19 HA PRO 3 HA PRO 3 -2.168 4.629 -0.972 20 HB2 PRO 3 2HB PRO 3 -0.476 6.671 -1.554 21 HB3 PRO 3 3HB PRO 3 -0.120 5.449 -0.327 22 HG2 PRO 3 2HG PRO 3 0.844 5.631 -3.156 23 HG3 PRO 3 3HG PRO 3 1.749 5.213 -1.690 24 HD2 PRO 3 2HD PRO 3 0.850 3.343 -3.429 25 HD3 PRO 3 3HD PRO 3 0.984 3.039 -1.685 26 H PHE 4 H PHE 4 -1.995 4.125 -4.215 27 HA PHE 4 HA PHE 4 -2.755 6.632 -5.288 28 HB2 PHE 4 2HB PHE 4 -3.414 3.905 -6.413 29 HB3 PHE 4 3HB PHE 4 -3.306 5.424 -7.298 30 HD1 PHE 4 HD2 PHE 4 -1.366 2.845 -5.523 31 HD2 PHE 4 HD1 PHE 4 -1.225 6.263 -8.056 32 HE1 PHE 4 HE2 PHE 4 1.008 2.398 -5.988 33 HE2 PHE 4 HE1 PHE 4 1.150 5.820 -8.526 34 HZ PHE 4 HZ PHE 4 2.270 3.887 -7.490 35 H MET 5 H MET 5 -5.015 4.354 -6.297 36 HA MET 5 HA MET 5 -7.272 5.783 -5.894 37 HB2 MET 5 2HB MET 5 -6.662 2.998 -6.374 38 HB3 MET 5 3HB MET 5 -8.093 3.155 -5.364 39 HG2 MET 5 2HG MET 5 -9.302 4.215 -6.999 40 HG3 MET 5 3HG MET 5 -7.865 4.818 -7.821 41 HE1 MET 5 3HE MET 5 -10.040 0.998 -7.846 42 HE2 MET 5 1HE MET 5 -8.426 0.477 -7.361 43 HE3 MET 5 2HE MET 5 -9.267 1.719 -6.434 44 H TRP 6 H TRP 6 -5.637 3.783 -3.508 45 HA TRP 6 HA TRP 6 -7.425 3.484 -1.508 46 HB2 TRP 6 2HB TRP 6 -4.555 3.704 -1.673 47 HB3 TRP 6 3HB TRP 6 -5.135 4.451 -0.186 48 HD1 TRP 6 HD1 TRP 6 -4.504 1.105 -1.770 49 HE1 TRP 6 HE1 TRP 6 -5.124 -0.766 -0.116 50 HE3 TRP 6 HE3 TRP 6 -6.913 3.908 1.762 51 HZ2 TRP 6 HZ2 TRP 6 -6.458 -1.021 2.359 52 HZ3 TRP 6 HZ3 TRP 6 -7.833 2.774 3.742 53 HH2 TRP 6 HH2 TRP 6 -7.609 0.360 4.032 54 H GLY 7 H GLY 7 -5.216 6.272 -1.336 55 HA2 GLY 7 2HA GLY 7 -7.333 7.765 0.038 56 HA3 GLY 7 3HA GLY 7 -5.622 8.165 0.038 57 H GLY 8 H GLY 8 -6.210 7.435 -3.066 58 HA2 GLY 8 2HA GLY 8 -7.637 9.024 -4.517 59 HA3 GLY 8 3HA GLY 8 -6.672 10.265 -3.731 60 H ALA 9 H ALA 9 -6.712 7.725 -6.098 61 HA ALA 9 HA ALA 9 -4.062 7.410 -6.744 62 HB1 ALA 9 1HB ALA 9 -5.762 6.107 -7.827 63 HB2 ALA 9 2HB ALA 9 -6.433 7.544 -8.600 64 HB3 ALA 9 3HB ALA 9 -4.834 6.959 -9.062 65 H TYR 10 H TYR 10 -2.498 8.637 -7.591 66 HA TYR 10 HA TYR 10 -3.234 11.136 -8.949 67 HB2 TYR 10 2HB TYR 10 -0.902 11.803 -7.648 68 HB3 TYR 10 3HB TYR 10 -2.522 12.267 -7.140 69 HD1 TYR 10 HD1 TYR 10 -0.932 8.910 -6.957 70 HD2 TYR 10 HD2 TYR 10 -2.362 12.290 -4.805 71 HE1 TYR 10 HE1 TYR 10 -0.613 7.692 -4.844 72 HE2 TYR 10 HE2 TYR 10 -2.045 11.083 -2.686 73 HH TYR 10 HH TYR 10 -1.536 9.132 -1.737 74 H CYS 11 H CYS 11 -2.143 8.373 -9.661 75 HA CYS 11 HA CYS 11 0.118 9.359 -11.265 76 HB2 CYS 11 2HB CYS 11 -0.089 6.815 -9.675 77 HB3 CYS 11 3HB CYS 11 0.978 6.924 -11.070 78 HG CYS 11 HG CYS 11 1.332 9.404 -8.835 79 H PHE 12 H PHE 12 -0.869 6.051 -11.393 80 HA PHE 12 HA PHE 12 -1.254 5.941 -14.113 81 HB2 PHE 12 2HB PHE 12 -2.294 3.810 -13.784 82 HB3 PHE 12 3HB PHE 12 -1.069 3.989 -12.531 83 HD1 PHE 12 HD1 PHE 12 -2.439 5.681 -10.576 84 HD2 PHE 12 HD2 PHE 12 -3.899 2.414 -12.879 85 HE1 PHE 12 HE1 PHE 12 -4.135 5.229 -8.852 86 HE2 PHE 12 HE2 PHE 12 -5.599 1.957 -11.160 87 HZ PHE 12 HZ PHE 12 -5.719 3.366 -9.143 88 H CYS 13 H CYS 13 -3.298 7.336 -11.769 89 HA CYS 13 HA CYS 13 -5.579 7.349 -13.622 90 HB2 CYS 13 2HB CYS 13 -5.351 7.716 -10.649 91 HB3 CYS 13 3HB CYS 13 -6.760 8.311 -11.517 92 HG CYS 13 HG CYS 13 -6.906 5.651 -10.163 93 H ASP 14 H ASP 14 -3.073 9.279 -12.384 94 HA ASP 14 HA ASP 14 -4.384 11.696 -13.445 95 HB2 ASP 14 2HB ASP 14 -3.141 11.228 -10.853 96 HB3 ASP 14 3HB ASP 14 -2.426 12.601 -11.692 97 H ALA 15 H ALA 15 -1.198 10.294 -12.677 98 HA ALA 15 HA ALA 15 0.512 11.888 -14.009 99 HB1 ALA 15 1HB ALA 15 1.856 10.238 -13.383 100 HB2 ALA 15 2HB ALA 15 0.494 9.125 -13.241 101 HB3 ALA 15 3HB ALA 15 1.318 9.317 -14.788 102 H GLU 16 H GLU 16 -1.550 9.430 -15.520 103 HA GLU 16 HA GLU 16 -0.784 10.481 -18.158 104 HB2 GLU 16 2HB GLU 16 -0.664 7.940 -17.446 105 HB3 GLU 16 3HB GLU 16 -2.378 7.976 -17.833 106 HG2 GLU 16 2HG GLU 16 -0.468 9.088 -19.814 107 HG3 GLU 16 3HG GLU 16 -0.563 7.337 -19.627 108 H ASN 17 H ASN 17 -3.378 10.186 -15.914 109 HA ASN 17 HA ASN 17 -5.236 11.293 -17.916 110 HB2 ASN 17 2HB ASN 17 -5.649 9.310 -15.717 111 HB3 ASN 17 3HB ASN 17 -6.980 10.378 -16.153 112 HD21 ASN 17 1HD2 ASN 17 -7.723 8.020 -16.552 113 HD22 ASN 17 2HD2 ASN 17 -7.566 7.474 -18.183 114 H THR 18 H THR 18 -3.841 13.219 -16.991 115 HA THR 18 HA THR 18 -4.591 14.240 -14.435 116 HB THR 18 HB THR 18 -3.650 16.189 -16.436 117 HG1 THR 18 HG1 THR 18 -2.397 14.593 -17.241 118 HG21 THR 18 3HG2 THR 18 -3.491 16.978 -14.274 119 HG22 THR 18 1HG2 THR 18 -1.864 16.345 -14.521 120 HG23 THR 18 2HG2 THR 18 -3.050 15.402 -13.618 Start of MODEL 13 1 H1 VAL 1 H VAL 1 1.679 -0.563 0.673 2 HA VAL 1 HA VAL 1 3.206 0.842 -1.036 3 HB VAL 1 HB VAL 1 3.437 -1.579 -0.741 4 HG11 VAL 1 1HG1 VAL 1 1.015 -1.758 -2.531 5 HG12 VAL 1 2HG1 VAL 1 2.022 -3.121 -2.038 6 HG13 VAL 1 3HG1 VAL 1 1.101 -2.222 -0.832 7 HG21 VAL 1 3HG2 VAL 1 4.135 -2.124 -2.984 8 HG22 VAL 1 1HG2 VAL 1 3.098 -0.863 -3.651 9 HG23 VAL 1 2HG2 VAL 1 4.494 -0.427 -2.664 10 H TYR 2 H TYR 2 -0.173 0.460 -1.304 11 HA TYR 2 HA TYR 2 -0.112 1.633 -4.007 12 HB2 TYR 2 2HB TYR 2 -1.119 -0.755 -3.625 13 HB3 TYR 2 3HB TYR 2 -2.497 0.134 -2.984 14 HD1 TYR 2 HD2 TYR 2 -0.525 -0.596 -5.992 15 HD2 TYR 2 HD1 TYR 2 -3.928 1.428 -4.436 16 HE1 TYR 2 HE2 TYR 2 -1.365 -0.262 -8.280 17 HE2 TYR 2 HE1 TYR 2 -4.779 1.766 -6.719 18 HH TYR 2 HH TYR 2 -2.905 0.743 -9.547 19 HA PRO 3 HA PRO 3 -2.095 4.566 -0.933 20 HB2 PRO 3 2HB PRO 3 -0.500 6.685 -1.514 21 HB3 PRO 3 3HB PRO 3 -0.089 5.482 -0.286 22 HG2 PRO 3 2HG PRO 3 0.870 5.707 -3.113 23 HG3 PRO 3 3HG PRO 3 1.792 5.333 -1.645 24 HD2 PRO 3 2HD PRO 3 0.984 3.422 -3.385 25 HD3 PRO 3 3HD PRO 3 1.130 3.125 -1.641 26 H PHE 4 H PHE 4 -1.888 4.072 -4.177 27 HA PHE 4 HA PHE 4 -2.763 6.538 -5.255 28 HB2 PHE 4 2HB PHE 4 -3.295 3.781 -6.374 29 HB3 PHE 4 3HB PHE 4 -3.260 5.301 -7.262 30 HD1 PHE 4 HD2 PHE 4 -1.198 2.820 -5.485 31 HD2 PHE 4 HD1 PHE 4 -1.222 6.238 -8.022 32 HE1 PHE 4 HE2 PHE 4 1.194 2.486 -5.952 33 HE2 PHE 4 HE1 PHE 4 1.171 5.908 -8.494 34 HZ PHE 4 HZ PHE 4 2.382 4.031 -7.457 35 H MET 5 H MET 5 -4.918 4.162 -6.263 36 HA MET 5 HA MET 5 -7.236 5.490 -5.861 37 HB2 MET 5 2HB MET 5 -6.503 2.735 -6.342 38 HB3 MET 5 3HB MET 5 -7.941 2.827 -5.334 39 HG2 MET 5 2HG MET 5 -8.555 4.645 -7.229 40 HG3 MET 5 3HG MET 5 -7.561 3.526 -8.159 41 HE1 MET 5 3HE MET 5 -11.340 2.564 -5.820 42 HE2 MET 5 1HE MET 5 -10.253 3.943 -5.647 43 HE3 MET 5 2HE MET 5 -11.442 3.916 -6.949 44 H TRP 6 H TRP 6 -5.515 3.564 -3.475 45 HA TRP 6 HA TRP 6 -7.291 3.185 -1.477 46 HB2 TRP 6 2HB TRP 6 -4.433 3.532 -1.639 47 HB3 TRP 6 3HB TRP 6 -5.047 4.247 -0.151 48 HD1 TRP 6 HD1 TRP 6 -4.269 0.938 -1.746 49 HE1 TRP 6 HE1 TRP 6 -4.805 -0.965 -0.097 50 HE3 TRP 6 HE3 TRP 6 -6.798 3.621 1.795 51 HZ2 TRP 6 HZ2 TRP 6 -6.127 -1.286 2.377 52 HZ3 TRP 6 HZ3 TRP 6 -7.667 2.441 3.772 53 HH2 TRP 6 HH2 TRP 6 -7.337 0.038 4.054 54 H GLY 7 H GLY 7 -5.204 6.064 -1.297 55 HA2 GLY 7 2HA GLY 7 -7.383 7.463 0.078 56 HA3 GLY 7 3HA GLY 7 -5.691 7.938 0.074 57 H GLY 8 H GLY 8 -6.247 7.186 -3.029 58 HA2 GLY 8 2HA GLY 8 -7.748 8.709 -4.477 59 HA3 GLY 8 3HA GLY 8 -6.838 9.992 -3.693 60 H ALA 9 H ALA 9 -6.769 7.451 -6.058 61 HA ALA 9 HA ALA 9 -4.109 7.254 -6.710 62 HB1 ALA 9 1HB ALA 9 -6.487 7.284 -8.562 63 HB2 ALA 9 2HB ALA 9 -4.865 6.769 -9.026 64 HB3 ALA 9 3HB ALA 9 -5.754 5.878 -7.790 65 H TYR 10 H TYR 10 -2.603 8.548 -7.562 66 HA TYR 10 HA TYR 10 -3.452 11.013 -8.917 67 HB2 TYR 10 2HB TYR 10 -1.145 11.777 -7.620 68 HB3 TYR 10 3HB TYR 10 -2.783 12.178 -7.114 69 HD1 TYR 10 HD1 TYR 10 -1.052 8.890 -6.924 70 HD2 TYR 10 HD2 TYR 10 -2.633 12.208 -4.779 71 HE1 TYR 10 HE1 TYR 10 -0.685 7.690 -4.808 72 HE2 TYR 10 HE2 TYR 10 -2.269 11.018 -2.658 73 HH TYR 10 HH TYR 10 -1.989 8.779 -1.828 74 H CYS 11 H CYS 11 -2.239 8.300 -9.630 75 HA CYS 11 HA CYS 11 -0.031 9.385 -11.242 76 HB2 CYS 11 2HB CYS 11 -0.117 6.837 -9.647 77 HB3 CYS 11 3HB CYS 11 0.938 6.990 -11.047 78 HG CYS 11 HG CYS 11 1.060 9.161 -8.410 79 H PHE 12 H PHE 12 -0.875 6.036 -11.359 80 HA PHE 12 HA PHE 12 -1.261 5.904 -14.079 81 HB2 PHE 12 2HB PHE 12 -2.201 3.729 -13.744 82 HB3 PHE 12 3HB PHE 12 -0.985 3.966 -12.494 83 HD1 PHE 12 HD1 PHE 12 -2.421 5.594 -10.536 84 HD2 PHE 12 HD2 PHE 12 -3.746 2.267 -12.837 85 HE1 PHE 12 HE1 PHE 12 -4.093 5.069 -8.809 86 HE2 PHE 12 HE2 PHE 12 -5.420 1.738 -11.115 87 HZ PHE 12 HZ PHE 12 -5.596 3.139 -9.097 88 H CYS 13 H CYS 13 -3.352 7.222 -11.736 89 HA CYS 13 HA CYS 13 -5.638 7.128 -13.582 90 HB2 CYS 13 2HB CYS 13 -5.421 7.504 -10.609 91 HB3 CYS 13 3HB CYS 13 -6.857 8.035 -11.474 92 HG CYS 13 HG CYS 13 -7.994 5.734 -11.664 93 H ASP 14 H ASP 14 -3.215 9.165 -12.356 94 HA ASP 14 HA ASP 14 -4.634 11.523 -13.410 95 HB2 ASP 14 2HB ASP 14 -3.376 11.109 -10.818 96 HB3 ASP 14 3HB ASP 14 -2.710 12.507 -11.657 97 H ALA 15 H ALA 15 -1.394 10.243 -12.660 98 HA ALA 15 HA ALA 15 0.230 11.930 -14.011 99 HB1 ALA 15 1HB ALA 15 1.650 10.369 -13.320 100 HB2 ALA 15 2HB ALA 15 0.361 9.169 -13.209 101 HB3 ALA 15 3HB ALA 15 1.208 9.416 -14.737 102 H GLU 16 H GLU 16 -1.531 9.212 -15.491 103 HA GLU 16 HA GLU 16 -0.760 10.112 -18.147 104 HB2 GLU 16 2HB GLU 16 -0.996 7.640 -17.248 105 HB3 GLU 16 3HB GLU 16 -2.682 7.871 -17.690 106 HG2 GLU 16 2HG GLU 16 -2.093 7.198 -19.719 107 HG3 GLU 16 3HG GLU 16 -1.336 8.778 -19.906 108 H ASN 17 H ASN 17 -3.428 10.321 -15.977 109 HA ASN 17 HA ASN 17 -5.056 11.543 -18.108 110 HB2 ASN 17 2HB ASN 17 -5.836 9.331 -16.916 111 HB3 ASN 17 3HB ASN 17 -6.307 10.432 -15.624 112 HD21 ASN 17 1HD2 ASN 17 -6.651 9.895 -19.100 113 HD22 ASN 17 2HD2 ASN 17 -8.254 10.529 -19.217 114 H THR 18 H THR 18 -3.763 13.475 -17.468 115 HA THR 18 HA THR 18 -3.925 14.682 -14.953 116 HB THR 18 HB THR 18 -3.922 16.476 -17.317 117 HG1 THR 18 HG1 THR 18 -2.422 15.382 -18.316 118 HG21 THR 18 3HG2 THR 18 -2.008 16.190 -15.001 119 HG22 THR 18 1HG2 THR 18 -3.438 17.220 -14.987 120 HG23 THR 18 2HG2 THR 18 -2.127 17.547 -16.121 Start of MODEL 14 1 H1 VAL 1 H VAL 1 0.840 0.827 0.287 2 HA VAL 1 HA VAL 1 3.054 0.837 -0.993 3 HB VAL 1 HB VAL 1 3.336 -1.602 -0.765 4 HG11 VAL 1 1HG1 VAL 1 1.048 -1.761 -2.725 5 HG12 VAL 1 2HG1 VAL 1 2.047 -3.117 -2.200 6 HG13 VAL 1 3HG1 VAL 1 1.014 -2.279 -1.040 7 HG21 VAL 1 3HG2 VAL 1 4.573 -1.697 -2.642 8 HG22 VAL 1 1HG2 VAL 1 3.196 -1.344 -3.686 9 HG23 VAL 1 2HG2 VAL 1 4.040 -0.031 -2.865 10 H TYR 2 H TYR 2 -0.294 0.462 -1.284 11 HA TYR 2 HA TYR 2 -0.236 1.631 -3.990 12 HB2 TYR 2 2HB TYR 2 -1.272 -0.743 -3.599 13 HB3 TYR 2 3HB TYR 2 -2.633 0.163 -2.946 14 HD1 TYR 2 HD2 TYR 2 -0.699 -0.598 -5.971 15 HD2 TYR 2 HD1 TYR 2 -4.056 1.481 -4.387 16 HE1 TYR 2 HE2 TYR 2 -1.554 -0.254 -8.251 17 HE2 TYR 2 HE1 TYR 2 -4.921 1.830 -6.663 18 HH TYR 2 HH TYR 2 -4.278 0.233 -9.139 19 HA PRO 3 HA PRO 3 -2.162 4.588 -0.901 20 HB2 PRO 3 2HB PRO 3 -0.534 6.683 -1.478 21 HB3 PRO 3 3HB PRO 3 -0.141 5.470 -0.253 22 HG2 PRO 3 2HG PRO 3 0.819 5.687 -3.080 23 HG3 PRO 3 3HG PRO 3 1.736 5.294 -1.615 24 HD2 PRO 3 2HD PRO 3 0.896 3.401 -3.359 25 HD3 PRO 3 3HD PRO 3 1.038 3.097 -1.616 26 H PHE 4 H PHE 4 -1.967 4.100 -4.146 27 HA PHE 4 HA PHE 4 -2.802 6.582 -5.217 28 HB2 PHE 4 2HB PHE 4 -3.390 3.840 -6.343 29 HB3 PHE 4 3HB PHE 4 -3.317 5.361 -7.227 30 HD1 PHE 4 HD2 PHE 4 -1.319 2.827 -5.453 31 HD2 PHE 4 HD1 PHE 4 -1.255 6.251 -7.980 32 HE1 PHE 4 HE2 PHE 4 1.066 2.437 -5.916 33 HE2 PHE 4 HE1 PHE 4 1.130 5.866 -8.448 34 HZ PHE 4 HZ PHE 4 2.294 3.957 -7.414 35 H MET 5 H MET 5 -4.999 4.242 -6.224 36 HA MET 5 HA MET 5 -7.294 5.609 -5.818 37 HB2 MET 5 2HB MET 5 -6.608 2.842 -6.298 38 HB3 MET 5 3HB MET 5 -8.043 2.959 -5.288 39 HG2 MET 5 2HG MET 5 -8.785 4.707 -7.095 40 HG3 MET 5 3HG MET 5 -7.619 3.842 -8.094 41 HE1 MET 5 3HE MET 5 -7.614 1.072 -7.204 42 HE2 MET 5 1HE MET 5 -9.005 0.169 -7.804 43 HE3 MET 5 2HE MET 5 -8.057 1.163 -8.909 44 H TRP 6 H TRP 6 -5.601 3.656 -3.434 45 HA TRP 6 HA TRP 6 -7.378 3.306 -1.432 46 HB2 TRP 6 2HB TRP 6 -4.517 3.604 -1.601 47 HB3 TRP 6 3HB TRP 6 -5.112 4.342 -0.116 48 HD1 TRP 6 HD1 TRP 6 -4.387 1.009 -1.680 49 HE1 TRP 6 HE1 TRP 6 -4.957 -0.872 -0.019 50 HE3 TRP 6 HE3 TRP 6 -6.887 3.758 1.831 51 HZ2 TRP 6 HZ2 TRP 6 -6.290 -1.153 2.453 52 HZ3 TRP 6 HZ3 TRP 6 -7.779 2.607 3.814 53 HH2 TRP 6 HH2 TRP 6 -7.486 0.202 4.117 54 H GLY 7 H GLY 7 -5.252 6.159 -1.270 55 HA2 GLY 7 2HA GLY 7 -7.412 7.591 0.104 56 HA3 GLY 7 3HA GLY 7 -5.712 8.037 0.110 57 H GLY 8 H GLY 8 -6.274 7.292 -2.997 58 HA2 GLY 8 2HA GLY 8 -7.739 8.845 -4.450 59 HA3 GLY 8 3HA GLY 8 -6.805 10.109 -3.663 60 H ALA 9 H ALA 9 -6.785 7.576 -6.035 61 HA ALA 9 HA ALA 9 -4.126 7.323 -6.676 62 HB1 ALA 9 1HB ALA 9 -4.883 6.852 -8.993 63 HB2 ALA 9 2HB ALA 9 -5.797 5.980 -7.761 64 HB3 ALA 9 3HB ALA 9 -6.496 7.401 -8.537 65 H TYR 10 H TYR 10 -2.592 8.588 -7.522 66 HA TYR 10 HA TYR 10 -3.387 11.069 -8.879 67 HB2 TYR 10 2HB TYR 10 -1.071 11.788 -7.575 68 HB3 TYR 10 3HB TYR 10 -2.702 12.220 -7.074 69 HD1 TYR 10 HD1 TYR 10 -1.038 8.899 -6.879 70 HD2 TYR 10 HD2 TYR 10 -2.558 12.248 -4.739 71 HE1 TYR 10 HE1 TYR 10 -0.700 7.692 -4.762 72 HE2 TYR 10 HE2 TYR 10 -2.224 11.051 -2.616 73 HH TYR 10 HH TYR 10 -1.826 9.002 -1.701 74 H CYS 11 H CYS 11 -2.227 8.333 -9.590 75 HA CYS 11 HA CYS 11 0.009 9.374 -11.194 76 HB2 CYS 11 2HB CYS 11 -0.134 6.827 -9.601 77 HB3 CYS 11 3HB CYS 11 0.930 6.962 -10.996 78 HG CYS 11 HG CYS 11 2.311 9.201 -9.902 79 H PHE 12 H PHE 12 -0.900 6.043 -11.315 80 HA PHE 12 HA PHE 12 -1.280 5.920 -14.036 81 HB2 PHE 12 2HB PHE 12 -2.263 3.763 -13.706 82 HB3 PHE 12 3HB PHE 12 -1.046 3.976 -12.452 83 HD1 PHE 12 HD1 PHE 12 -2.458 5.631 -10.498 84 HD2 PHE 12 HD2 PHE 12 -3.836 2.330 -12.804 85 HE1 PHE 12 HE1 PHE 12 -4.145 5.137 -8.776 86 HE2 PHE 12 HE2 PHE 12 -5.526 1.831 -11.087 87 HZ PHE 12 HZ PHE 12 -5.683 3.236 -9.070 88 H CYS 13 H CYS 13 -3.353 7.277 -11.700 89 HA CYS 13 HA CYS 13 -5.635 7.227 -13.551 90 HB2 CYS 13 2HB CYS 13 -5.418 7.600 -10.578 91 HB3 CYS 13 3HB CYS 13 -6.842 8.159 -11.448 92 HG CYS 13 HG CYS 13 -7.990 5.902 -10.982 93 H ASP 14 H ASP 14 -3.177 9.218 -12.317 94 HA ASP 14 HA ASP 14 -4.547 11.601 -13.378 95 HB2 ASP 14 2HB ASP 14 -3.295 11.166 -10.784 96 HB3 ASP 14 3HB ASP 14 -2.617 12.559 -11.623 97 H ALA 15 H ALA 15 -1.335 10.261 -12.616 98 HA ALA 15 HA ALA 15 0.326 11.916 -13.964 99 HB1 ALA 15 1HB ALA 15 1.262 9.384 -14.681 100 HB2 ALA 15 2HB ALA 15 1.713 10.329 -13.262 101 HB3 ALA 15 3HB ALA 15 0.403 9.154 -13.158 102 H GLU 16 H GLU 16 -1.476 9.225 -15.445 103 HA GLU 16 HA GLU 16 -0.678 10.103 -18.100 104 HB2 GLU 16 2HB GLU 16 -0.969 7.639 -17.195 105 HB3 GLU 16 3HB GLU 16 -2.648 7.904 -17.644 106 HG2 GLU 16 2HG GLU 16 -0.495 8.504 -19.613 107 HG3 GLU 16 3HG GLU 16 -0.977 6.833 -19.330 108 H ASN 17 H ASN 17 -3.348 10.379 -15.941 109 HA ASN 17 HA ASN 17 -4.950 11.611 -18.086 110 HB2 ASN 17 2HB ASN 17 -5.768 9.439 -16.828 111 HB3 ASN 17 3HB ASN 17 -6.230 10.594 -15.581 112 HD21 ASN 17 1HD2 ASN 17 -8.340 9.542 -16.254 113 HD22 ASN 17 2HD2 ASN 17 -9.238 10.353 -17.487 114 H THR 18 H THR 18 -3.408 13.423 -17.319 115 HA THR 18 HA THR 18 -4.121 14.701 -14.834 116 HB THR 18 HB THR 18 -1.819 14.840 -15.742 117 HG1 THR 18 HG1 THR 18 -2.444 16.465 -14.321 118 HG21 THR 18 3HG2 THR 18 -2.414 15.019 -18.125 119 HG22 THR 18 1HG2 THR 18 -1.336 16.318 -17.617 120 HG23 THR 18 2HG2 THR 18 -3.058 16.635 -17.833 Start of MODEL 15 1 H1 VAL 1 H VAL 1 1.388 0.884 0.583 2 HA VAL 1 HA VAL 1 3.095 0.832 -1.022 3 HB VAL 1 HB VAL 1 3.342 -1.616 -0.786 4 HG11 VAL 1 1HG1 VAL 1 1.581 -2.235 -3.044 5 HG12 VAL 1 2HG1 VAL 1 1.855 -3.117 -1.540 6 HG13 VAL 1 3HG1 VAL 1 0.737 -1.753 -1.573 7 HG21 VAL 1 3HG2 VAL 1 3.222 -0.771 -3.677 8 HG22 VAL 1 1HG2 VAL 1 4.510 -0.318 -2.561 9 HG23 VAL 1 2HG2 VAL 1 4.254 -2.015 -2.970 10 H TYR 2 H TYR 2 -0.255 0.473 -1.339 11 HA TYR 2 HA TYR 2 -0.169 1.651 -4.040 12 HB2 TYR 2 2HB TYR 2 -1.216 -0.720 -3.666 13 HB3 TYR 2 3HB TYR 2 -2.580 0.188 -3.024 14 HD1 TYR 2 HD2 TYR 2 -0.617 -0.565 -6.032 15 HD2 TYR 2 HD1 TYR 2 -3.988 1.510 -4.473 16 HE1 TYR 2 HE2 TYR 2 -1.449 -0.210 -8.320 17 HE2 TYR 2 HE1 TYR 2 -4.830 1.870 -6.756 18 HH TYR 2 HH TYR 2 -3.658 0.215 -9.429 19 HA PRO 3 HA PRO 3 -2.110 4.608 -0.962 20 HB2 PRO 3 2HB PRO 3 -0.479 6.702 -1.533 21 HB3 PRO 3 3HB PRO 3 -0.091 5.489 -0.307 22 HG2 PRO 3 2HG PRO 3 0.879 5.706 -3.131 23 HG3 PRO 3 3HG PRO 3 1.791 5.312 -1.662 24 HD2 PRO 3 2HD PRO 3 0.956 3.420 -3.409 25 HD3 PRO 3 3HD PRO 3 1.092 3.116 -1.665 26 H PHE 4 H PHE 4 -1.904 4.120 -4.207 27 HA PHE 4 HA PHE 4 -2.735 6.603 -5.279 28 HB2 PHE 4 2HB PHE 4 -3.308 3.859 -6.408 29 HB3 PHE 4 3HB PHE 4 -3.247 5.380 -7.291 30 HD1 PHE 4 HD2 PHE 4 -1.229 2.862 -5.516 31 HD2 PHE 4 HD1 PHE 4 -1.191 6.286 -8.044 32 HE1 PHE 4 HE2 PHE 4 1.158 2.491 -5.977 33 HE2 PHE 4 HE1 PHE 4 1.197 5.920 -8.510 34 HZ PHE 4 HZ PHE 4 2.375 4.021 -7.475 35 H MET 5 H MET 5 -4.925 4.263 -6.299 36 HA MET 5 HA MET 5 -7.223 5.627 -5.901 37 HB2 MET 5 2HB MET 5 -6.532 2.862 -6.386 38 HB3 MET 5 3HB MET 5 -7.971 2.975 -5.381 39 HG2 MET 5 2HG MET 5 -7.836 4.700 -7.785 40 HG3 MET 5 3HG MET 5 -8.077 2.971 -8.025 41 HE1 MET 5 3HE MET 5 -11.607 3.303 -8.510 42 HE2 MET 5 1HE MET 5 -10.830 4.810 -8.996 43 HE3 MET 5 2HE MET 5 -9.992 3.274 -9.219 44 H TRP 6 H TRP 6 -5.539 3.670 -3.514 45 HA TRP 6 HA TRP 6 -7.327 3.315 -1.522 46 HB2 TRP 6 2HB TRP 6 -4.462 3.617 -1.675 47 HB3 TRP 6 3HB TRP 6 -5.070 4.336 -0.186 48 HD1 TRP 6 HD1 TRP 6 -4.346 1.019 -1.796 49 HE1 TRP 6 HE1 TRP 6 -4.915 -0.880 -0.155 50 HE3 TRP 6 HE3 TRP 6 -6.826 3.732 1.758 51 HZ2 TRP 6 HZ2 TRP 6 -6.240 -1.188 2.319 52 HZ3 TRP 6 HZ3 TRP 6 -7.713 2.559 3.731 53 HH2 TRP 6 HH2 TRP 6 -7.426 0.150 4.003 54 H GLY 7 H GLY 7 -5.192 6.158 -1.326 55 HA2 GLY 7 2HA GLY 7 -7.351 7.589 0.045 56 HA3 GLY 7 3HA GLY 7 -5.652 8.037 0.046 57 H GLY 8 H GLY 8 -6.214 7.301 -3.060 58 HA2 GLY 8 2HA GLY 8 -7.684 8.851 -4.508 59 HA3 GLY 8 3HA GLY 8 -6.757 10.117 -3.718 60 H ALA 9 H ALA 9 -6.721 7.585 -6.093 61 HA ALA 9 HA ALA 9 -4.063 7.347 -6.736 62 HB1 ALA 9 1HB ALA 9 -6.435 7.420 -8.594 63 HB2 ALA 9 2HB ALA 9 -4.820 6.883 -9.056 64 HB3 ALA 9 3HB ALA 9 -5.724 6.000 -7.826 65 H TYR 10 H TYR 10 -2.533 8.620 -7.578 66 HA TYR 10 HA TYR 10 -3.338 11.101 -8.928 67 HB2 TYR 10 2HB TYR 10 -1.024 11.826 -7.621 68 HB3 TYR 10 3HB TYR 10 -2.657 12.250 -7.119 69 HD1 TYR 10 HD1 TYR 10 -0.980 8.935 -6.934 70 HD2 TYR 10 HD2 TYR 10 -2.513 12.271 -4.784 71 HE1 TYR 10 HE1 TYR 10 -0.638 7.723 -4.821 72 HE2 TYR 10 HE2 TYR 10 -2.174 11.068 -2.665 73 HH TYR 10 HH TYR 10 -1.849 8.936 -1.790 74 H CYS 11 H CYS 11 -2.169 8.373 -9.648 75 HA CYS 11 HA CYS 11 0.064 9.427 -11.248 76 HB2 CYS 11 2HB CYS 11 -0.070 6.875 -9.663 77 HB3 CYS 11 3HB CYS 11 0.992 7.016 -11.058 78 HG CYS 11 HG CYS 11 1.276 9.500 -8.817 79 H PHE 12 H PHE 12 -0.838 6.093 -11.379 80 HA PHE 12 HA PHE 12 -1.215 5.978 -14.101 81 HB2 PHE 12 2HB PHE 12 -2.192 3.817 -13.778 82 HB3 PHE 12 3HB PHE 12 -0.975 4.029 -12.523 83 HD1 PHE 12 HD1 PHE 12 -2.392 5.674 -10.564 84 HD2 PHE 12 HD2 PHE 12 -3.761 2.376 -12.881 85 HE1 PHE 12 HE1 PHE 12 -4.077 5.169 -8.843 86 HE2 PHE 12 HE2 PHE 12 -5.449 1.867 -11.165 87 HZ PHE 12 HZ PHE 12 -5.609 3.264 -9.143 88 H CYS 13 H CYS 13 -3.292 7.322 -11.761 89 HA CYS 13 HA CYS 13 -5.572 7.273 -13.615 90 HB2 CYS 13 2HB CYS 13 -5.362 7.628 -10.639 91 HB3 CYS 13 3HB CYS 13 -6.786 8.186 -11.508 92 HG CYS 13 HG CYS 13 -7.923 5.920 -11.048 93 H ASP 14 H ASP 14 -3.116 9.260 -12.385 94 HA ASP 14 HA ASP 14 -4.494 11.647 -13.427 95 HB2 ASP 14 2HB ASP 14 -3.251 11.201 -10.831 96 HB3 ASP 14 3HB ASP 14 -2.572 12.599 -11.660 97 H ALA 15 H ALA 15 -1.278 10.317 -12.659 98 HA ALA 15 HA ALA 15 0.385 11.979 -13.986 99 HB1 ALA 15 1HB ALA 15 1.315 9.453 -14.736 100 HB2 ALA 15 2HB ALA 15 1.770 10.381 -13.307 101 HB3 ALA 15 3HB ALA 15 0.457 9.209 -13.215 102 H GLU 16 H GLU 16 -1.396 9.298 -15.512 103 HA GLU 16 HA GLU 16 -0.696 10.373 -18.145 104 HB2 GLU 16 2HB GLU 16 -0.539 7.852 -17.378 105 HB3 GLU 16 3HB GLU 16 -2.248 7.846 -17.787 106 HG2 GLU 16 2HG GLU 16 -1.740 8.543 -20.049 107 HG3 GLU 16 3HG GLU 16 -0.026 8.644 -19.653 108 H ASN 17 H ASN 17 -3.335 10.036 -15.947 109 HA ASN 17 HA ASN 17 -5.155 11.141 -17.986 110 HB2 ASN 17 2HB ASN 17 -5.857 8.890 -17.376 111 HB3 ASN 17 3HB ASN 17 -5.822 9.315 -15.667 112 HD21 ASN 17 1HD2 ASN 17 -8.047 8.504 -15.794 113 HD22 ASN 17 2HD2 ASN 17 -9.297 9.606 -16.251 114 H THR 18 H THR 18 -4.027 13.145 -17.089 115 HA THR 18 HA THR 18 -4.880 14.024 -14.477 116 HB THR 18 HB THR 18 -3.936 16.264 -15.841 117 HG1 THR 18 HG1 THR 18 -2.531 15.595 -17.279 118 HG21 THR 18 3HG2 THR 18 -2.974 16.191 -13.814 119 HG22 THR 18 1HG2 THR 18 -1.716 15.235 -14.595 120 HG23 THR 18 2HG2 THR 18 -3.038 14.430 -13.749 Start of MODEL 16 1 H1 VAL 1 H VAL 1 2.124 0.198 0.954 2 HA VAL 1 HA VAL 1 3.257 0.954 -1.013 3 HB VAL 1 HB VAL 1 3.512 -1.457 -0.686 4 HG11 VAL 1 1HG1 VAL 1 1.060 -1.682 -2.428 5 HG12 VAL 1 2HG1 VAL 1 2.090 -3.031 -1.943 6 HG13 VAL 1 3HG1 VAL 1 1.186 -2.128 -0.726 7 HG21 VAL 1 3HG2 VAL 1 4.179 -2.036 -2.931 8 HG22 VAL 1 1HG2 VAL 1 3.123 -0.793 -3.602 9 HG23 VAL 1 2HG2 VAL 1 4.531 -0.332 -2.645 10 H TYR 2 H TYR 2 -0.123 0.538 -1.245 11 HA TYR 2 HA TYR 2 -0.095 1.676 -3.964 12 HB2 TYR 2 2HB TYR 2 -1.075 -0.716 -3.542 13 HB3 TYR 2 3HB TYR 2 -2.457 0.167 -2.902 14 HD1 TYR 2 HD2 TYR 2 -0.501 -0.583 -5.916 15 HD2 TYR 2 HD1 TYR 2 -3.913 1.427 -4.359 16 HE1 TYR 2 HE2 TYR 2 -1.362 -0.288 -8.201 17 HE2 TYR 2 HE1 TYR 2 -4.784 1.727 -6.639 18 HH TYR 2 HH TYR 2 -4.296 0.252 -9.004 19 HA PRO 3 HA PRO 3 -2.083 4.628 -0.911 20 HB2 PRO 3 2HB PRO 3 -0.514 6.756 -1.531 21 HB3 PRO 3 3HB PRO 3 -0.082 5.572 -0.292 22 HG2 PRO 3 2HG PRO 3 0.853 5.771 -3.129 23 HG3 PRO 3 3HG PRO 3 1.790 5.425 -1.664 24 HD2 PRO 3 2HD PRO 3 0.988 3.484 -3.373 25 HD3 PRO 3 3HD PRO 3 1.150 3.211 -1.626 26 H PHE 4 H PHE 4 -1.897 4.096 -4.150 27 HA PHE 4 HA PHE 4 -2.804 6.538 -5.252 28 HB2 PHE 4 2HB PHE 4 -3.320 3.762 -6.330 29 HB3 PHE 4 3HB PHE 4 -3.307 5.270 -7.239 30 HD1 PHE 4 HD2 PHE 4 -1.206 2.833 -5.448 31 HD2 PHE 4 HD1 PHE 4 -1.284 6.216 -8.029 32 HE1 PHE 4 HE2 PHE 4 1.185 2.515 -5.930 33 HE2 PHE 4 HE1 PHE 4 1.107 5.904 -8.516 34 HZ PHE 4 HZ PHE 4 2.345 4.052 -7.466 35 H MET 5 H MET 5 -4.946 4.131 -6.214 36 HA MET 5 HA MET 5 -7.273 5.443 -5.807 37 HB2 MET 5 2HB MET 5 -6.519 2.688 -6.260 38 HB3 MET 5 3HB MET 5 -7.950 2.782 -5.242 39 HG2 MET 5 2HG MET 5 -9.198 3.856 -6.879 40 HG3 MET 5 3HG MET 5 -7.767 4.360 -7.774 41 HE1 MET 5 3HE MET 5 -9.830 0.434 -7.410 42 HE2 MET 5 1HE MET 5 -10.312 2.051 -6.894 43 HE3 MET 5 2HE MET 5 -10.645 1.515 -8.541 44 H TRP 6 H TRP 6 -5.515 3.561 -3.413 45 HA TRP 6 HA TRP 6 -7.270 3.190 -1.396 46 HB2 TRP 6 2HB TRP 6 -4.417 3.562 -1.586 47 HB3 TRP 6 3HB TRP 6 -5.025 4.292 -0.102 48 HD1 TRP 6 HD1 TRP 6 -4.230 0.969 -1.661 49 HE1 TRP 6 HE1 TRP 6 -4.733 -0.917 0.018 50 HE3 TRP 6 HE3 TRP 6 -6.752 3.675 1.868 51 HZ2 TRP 6 HZ2 TRP 6 -6.029 -1.217 2.507 52 HZ3 TRP 6 HZ3 TRP 6 -7.591 2.513 3.868 53 HH2 TRP 6 HH2 TRP 6 -7.237 0.117 4.179 54 H GLY 7 H GLY 7 -5.211 6.092 -1.270 55 HA2 GLY 7 2HA GLY 7 -7.393 7.486 0.106 56 HA3 GLY 7 3HA GLY 7 -5.706 7.978 0.084 57 H GLY 8 H GLY 8 -6.275 7.183 -3.006 58 HA2 GLY 8 2HA GLY 8 -7.803 8.675 -4.460 59 HA3 GLY 8 3HA GLY 8 -6.897 9.974 -3.699 60 H ALA 9 H ALA 9 -6.826 7.405 -6.033 61 HA ALA 9 HA ALA 9 -4.170 7.223 -6.705 62 HB1 ALA 9 1HB ALA 9 -4.938 6.699 -9.006 63 HB2 ALA 9 2HB ALA 9 -5.814 5.819 -7.752 64 HB3 ALA 9 3HB ALA 9 -6.561 7.209 -8.540 65 H TYR 10 H TYR 10 -2.683 8.519 -7.586 66 HA TYR 10 HA TYR 10 -3.565 10.959 -8.965 67 HB2 TYR 10 2HB TYR 10 -1.253 11.759 -7.699 68 HB3 TYR 10 3HB TYR 10 -2.889 12.153 -7.184 69 HD1 TYR 10 HD1 TYR 10 -1.130 8.883 -6.965 70 HD2 TYR 10 HD2 TYR 10 -2.722 12.215 -4.851 71 HE1 TYR 10 HE1 TYR 10 -0.736 7.714 -4.837 72 HE2 TYR 10 HE2 TYR 10 -2.331 11.056 -2.718 73 HH TYR 10 HH TYR 10 -2.124 8.566 -1.988 74 H CYS 11 H CYS 11 -2.336 8.248 -9.654 75 HA CYS 11 HA CYS 11 -0.152 9.331 -11.301 76 HB2 CYS 11 2HB CYS 11 -0.200 6.804 -9.672 77 HB3 CYS 11 3HB CYS 11 0.840 6.948 -11.084 78 HG CYS 11 HG CYS 11 1.085 9.471 -8.880 79 H PHE 12 H PHE 12 -0.973 5.974 -11.363 80 HA PHE 12 HA PHE 12 -1.381 5.803 -14.079 81 HB2 PHE 12 2HB PHE 12 -2.295 3.623 -13.707 82 HB3 PHE 12 3HB PHE 12 -1.070 3.888 -12.471 83 HD1 PHE 12 HD1 PHE 12 -2.505 5.527 -10.520 84 HD2 PHE 12 HD2 PHE 12 -3.816 2.158 -12.767 85 HE1 PHE 12 HE1 PHE 12 -4.156 5.007 -8.771 86 HE2 PHE 12 HE2 PHE 12 -5.469 1.633 -11.022 87 HZ PHE 12 HZ PHE 12 -5.641 3.058 -9.022 88 H CYS 13 H CYS 13 -3.456 7.143 -11.738 89 HA CYS 13 HA CYS 13 -5.761 6.999 -13.556 90 HB2 CYS 13 2HB CYS 13 -5.518 7.416 -10.590 91 HB3 CYS 13 3HB CYS 13 -6.968 7.922 -11.448 92 HG CYS 13 HG CYS 13 -7.379 5.435 -10.164 93 H ASP 14 H ASP 14 -3.345 9.074 -12.381 94 HA ASP 14 HA ASP 14 -4.796 11.404 -13.453 95 HB2 ASP 14 2HB ASP 14 -3.498 11.038 -10.870 96 HB3 ASP 14 3HB ASP 14 -2.876 12.441 -11.736 97 H ALA 15 H ALA 15 -1.544 10.147 -12.727 98 HA ALA 15 HA ALA 15 0.039 11.847 -14.134 99 HB1 ALA 15 1HB ALA 15 1.485 10.345 -13.363 100 HB2 ALA 15 2HB ALA 15 0.235 9.105 -13.253 101 HB3 ALA 15 3HB ALA 15 1.099 9.355 -14.771 102 H GLU 16 H GLU 16 -1.553 8.968 -15.512 103 HA GLU 16 HA GLU 16 -0.799 9.698 -18.192 104 HB2 GLU 16 2HB GLU 16 -1.261 7.324 -17.133 105 HB3 GLU 16 3HB GLU 16 -2.914 7.667 -17.621 106 HG2 GLU 16 2HG GLU 16 -2.192 6.597 -19.483 107 HG3 GLU 16 3HG GLU 16 -1.747 8.247 -19.914 108 H ASN 17 H ASN 17 -3.471 10.280 -16.093 109 HA ASN 17 HA ASN 17 -5.477 10.766 -18.018 110 HB2 ASN 17 2HB ASN 17 -5.861 10.430 -15.562 111 HB3 ASN 17 3HB ASN 17 -5.226 12.050 -15.292 112 HD21 ASN 17 1HD2 ASN 17 -6.344 13.821 -16.397 113 HD22 ASN 17 2HD2 ASN 17 -8.055 13.710 -16.608 114 H THR 18 H THR 18 -3.581 13.123 -16.123 115 HA THR 18 HA THR 18 -4.300 15.259 -17.923 116 HB THR 18 HB THR 18 -2.328 15.273 -15.629 117 HG1 THR 18 HG1 THR 18 -4.744 14.853 -15.305 118 HG21 THR 18 3HG2 THR 18 -3.496 17.805 -16.074 119 HG22 THR 18 1HG2 THR 18 -2.941 17.214 -17.640 120 HG23 THR 18 2HG2 THR 18 -1.811 17.335 -16.291 Start of MODEL 17 1 H1 VAL 1 H VAL 1 1.489 -0.588 0.725 2 HA VAL 1 HA VAL 1 3.102 0.813 -0.956 3 HB VAL 1 HB VAL 1 3.297 -1.606 -0.641 4 HG11 VAL 1 1HG1 VAL 1 0.839 -2.054 -0.800 5 HG12 VAL 1 2HG1 VAL 1 0.985 -1.893 -2.552 6 HG13 VAL 1 3HG1 VAL 1 1.853 -3.177 -1.707 7 HG21 VAL 1 3HG2 VAL 1 2.962 -0.912 -3.558 8 HG22 VAL 1 1HG2 VAL 1 4.366 -0.491 -2.577 9 HG23 VAL 1 2HG2 VAL 1 3.979 -2.185 -2.882 10 H TYR 2 H TYR 2 -0.283 0.479 -1.222 11 HA TYR 2 HA TYR 2 -0.204 1.630 -3.934 12 HB2 TYR 2 2HB TYR 2 -1.246 -0.740 -3.534 13 HB3 TYR 2 3HB TYR 2 -2.611 0.173 -2.901 14 HD1 TYR 2 HD2 TYR 2 -0.647 -0.609 -5.902 15 HD2 TYR 2 HD1 TYR 2 -4.022 1.476 -4.365 16 HE1 TYR 2 HE2 TYR 2 -1.480 -0.282 -8.192 17 HE2 TYR 2 HE1 TYR 2 -4.865 1.808 -6.652 18 HH TYR 2 HH TYR 2 -3.414 0.231 -9.392 19 HA PRO 3 HA PRO 3 -2.146 4.614 -0.884 20 HB2 PRO 3 2HB PRO 3 -0.522 6.706 -1.480 21 HB3 PRO 3 3HB PRO 3 -0.129 5.507 -0.243 22 HG2 PRO 3 2HG PRO 3 0.835 5.696 -3.071 23 HG3 PRO 3 3HG PRO 3 1.751 5.320 -1.600 24 HD2 PRO 3 2HD PRO 3 0.917 3.408 -3.325 25 HD3 PRO 3 3HD PRO 3 1.057 3.122 -1.579 26 H PHE 4 H PHE 4 -1.946 4.093 -4.124 27 HA PHE 4 HA PHE 4 -2.784 6.562 -5.221 28 HB2 PHE 4 2HB PHE 4 -3.358 3.804 -6.317 29 HB3 PHE 4 3HB PHE 4 -3.301 5.315 -7.218 30 HD1 PHE 4 HD2 PHE 4 -1.275 2.820 -5.421 31 HD2 PHE 4 HD1 PHE 4 -1.249 6.216 -7.987 32 HE1 PHE 4 HE2 PHE 4 1.112 2.447 -5.886 33 HE2 PHE 4 HE1 PHE 4 1.138 5.848 -8.456 34 HZ PHE 4 HZ PHE 4 2.322 3.962 -7.404 35 H MET 5 H MET 5 -4.975 4.211 -6.212 36 HA MET 5 HA MET 5 -7.273 5.576 -5.819 37 HB2 MET 5 2HB MET 5 -6.582 2.807 -6.280 38 HB3 MET 5 3HB MET 5 -8.018 2.929 -5.272 39 HG2 MET 5 2HG MET 5 -8.747 4.672 -7.099 40 HG3 MET 5 3HG MET 5 -7.594 3.776 -8.086 41 HE1 MET 5 3HE MET 5 -8.303 1.573 -9.387 42 HE2 MET 5 1HE MET 5 -7.589 1.057 -7.859 43 HE3 MET 5 2HE MET 5 -9.070 0.297 -8.441 44 H TRP 6 H TRP 6 -5.581 3.643 -3.419 45 HA TRP 6 HA TRP 6 -7.363 3.306 -1.418 46 HB2 TRP 6 2HB TRP 6 -4.499 3.608 -1.583 47 HB3 TRP 6 3HB TRP 6 -5.102 4.344 -0.101 48 HD1 TRP 6 HD1 TRP 6 -4.371 1.011 -1.666 49 HE1 TRP 6 HE1 TRP 6 -4.938 -0.870 -0.004 50 HE3 TRP 6 HE3 TRP 6 -6.869 3.759 1.847 51 HZ2 TRP 6 HZ2 TRP 6 -6.269 -1.152 2.469 52 HZ3 TRP 6 HZ3 TRP 6 -7.758 2.607 3.832 53 HH2 TRP 6 HH2 TRP 6 -7.463 0.203 4.134 54 H GLY 7 H GLY 7 -5.231 6.154 -1.258 55 HA2 GLY 7 2HA GLY 7 -7.390 7.596 0.105 56 HA3 GLY 7 3HA GLY 7 -5.691 8.045 0.099 57 H GLY 8 H GLY 8 -6.258 7.279 -2.999 58 HA2 GLY 8 2HA GLY 8 -7.734 8.815 -4.458 59 HA3 GLY 8 3HA GLY 8 -6.803 10.088 -3.684 60 H ALA 9 H ALA 9 -6.777 7.532 -6.032 61 HA ALA 9 HA ALA 9 -4.121 7.287 -6.682 62 HB1 ALA 9 1HB ALA 9 -4.883 6.793 -8.992 63 HB2 ALA 9 2HB ALA 9 -5.789 5.928 -7.750 64 HB3 ALA 9 3HB ALA 9 -6.497 7.339 -8.536 65 H TYR 10 H TYR 10 -2.595 8.551 -7.544 66 HA TYR 10 HA TYR 10 -3.406 11.017 -8.919 67 HB2 TYR 10 2HB TYR 10 -1.086 11.755 -7.630 68 HB3 TYR 10 3HB TYR 10 -2.717 12.187 -7.127 69 HD1 TYR 10 HD1 TYR 10 -1.040 8.873 -6.908 70 HD2 TYR 10 HD2 TYR 10 -2.568 12.234 -4.793 71 HE1 TYR 10 HE1 TYR 10 -0.693 7.685 -4.782 72 HE2 TYR 10 HE2 TYR 10 -2.224 11.056 -2.661 73 HH TYR 10 HH TYR 10 -2.097 8.413 -2.020 74 H CYS 11 H CYS 11 -2.238 8.280 -9.612 75 HA CYS 11 HA CYS 11 -0.014 9.317 -11.235 76 HB2 CYS 11 2HB CYS 11 -0.137 6.785 -9.618 77 HB3 CYS 11 3HB CYS 11 0.918 6.910 -11.020 78 HG CYS 11 HG CYS 11 2.291 9.170 -9.954 79 H PHE 12 H PHE 12 -0.914 5.981 -11.320 80 HA PHE 12 HA PHE 12 -1.304 5.834 -14.040 81 HB2 PHE 12 2HB PHE 12 -2.275 3.675 -13.686 82 HB3 PHE 12 3HB PHE 12 -1.053 3.904 -12.439 83 HD1 PHE 12 HD1 PHE 12 -2.465 5.568 -10.493 84 HD2 PHE 12 HD2 PHE 12 -3.839 2.243 -12.767 85 HE1 PHE 12 HE1 PHE 12 -4.142 5.080 -8.760 86 HE2 PHE 12 HE2 PHE 12 -5.519 1.751 -11.038 87 HZ PHE 12 HZ PHE 12 -5.673 3.170 -9.032 88 H CYS 13 H CYS 13 -3.367 7.211 -11.709 89 HA CYS 13 HA CYS 13 -5.659 7.132 -13.547 90 HB2 CYS 13 2HB CYS 13 -5.430 7.530 -10.578 91 HB3 CYS 13 3HB CYS 13 -6.861 8.075 -11.446 92 HG CYS 13 HG CYS 13 -6.711 5.335 -10.078 93 H ASP 14 H ASP 14 -3.203 9.142 -12.343 94 HA ASP 14 HA ASP 14 -4.587 11.511 -13.417 95 HB2 ASP 14 2HB ASP 14 -3.317 11.103 -10.825 96 HB3 ASP 14 3HB ASP 14 -2.663 12.498 -11.678 97 H ALA 15 H ALA 15 -1.373 10.174 -12.665 98 HA ALA 15 HA ALA 15 0.264 11.842 -14.049 99 HB1 ALA 15 1HB ALA 15 1.663 10.300 -13.268 100 HB2 ALA 15 2HB ALA 15 0.384 9.088 -13.186 101 HB3 ALA 15 3HB ALA 15 1.273 9.331 -14.689 102 H GLU 16 H GLU 16 -1.383 9.008 -15.457 103 HA GLU 16 HA GLU 16 -0.587 9.734 -18.126 104 HB2 GLU 16 2HB GLU 16 -1.112 7.365 -17.086 105 HB3 GLU 16 3HB GLU 16 -2.754 7.749 -17.583 106 HG2 GLU 16 2HG GLU 16 -1.702 8.258 -19.878 107 HG3 GLU 16 3HG GLU 16 -0.322 7.346 -19.272 108 H ASN 17 H ASN 17 -3.265 10.365 -16.049 109 HA ASN 17 HA ASN 17 -5.235 10.914 -17.998 110 HB2 ASN 17 2HB ASN 17 -5.651 10.551 -15.544 111 HB3 ASN 17 3HB ASN 17 -5.008 12.165 -15.255 112 HD21 ASN 17 1HD2 ASN 17 -7.427 10.484 -17.225 113 HD22 ASN 17 2HD2 ASN 17 -8.621 11.729 -17.129 114 H THR 18 H THR 18 -3.541 13.292 -15.952 115 HA THR 18 HA THR 18 -3.621 15.160 -18.232 116 HB THR 18 HB THR 18 -3.254 16.342 -15.565 117 HG1 THR 18 HG1 THR 18 -5.473 16.070 -15.020 118 HG21 THR 18 3HG2 THR 18 -3.824 17.317 -17.993 119 HG22 THR 18 1HG2 THR 18 -4.324 18.117 -16.503 120 HG23 THR 18 2HG2 THR 18 -5.465 17.102 -17.385 Start of MODEL 18 1 H1 VAL 1 H VAL 1 1.955 0.361 1.024 2 HA VAL 1 HA VAL 1 3.141 0.991 -0.891 3 HB VAL 1 HB VAL 1 3.353 -1.467 -0.557 4 HG11 VAL 1 1HG1 VAL 1 2.125 -2.970 -2.063 5 HG12 VAL 1 2HG1 VAL 1 1.044 -2.108 -0.966 6 HG13 VAL 1 3HG1 VAL 1 1.183 -1.599 -2.649 7 HG21 VAL 1 3HG2 VAL 1 4.296 -1.930 -2.746 8 HG22 VAL 1 1HG2 VAL 1 3.377 -0.597 -3.445 9 HG23 VAL 1 2HG2 VAL 1 4.652 -0.270 -2.271 10 H TYR 2 H TYR 2 -0.214 0.537 -1.235 11 HA TYR 2 HA TYR 2 -0.119 1.687 -3.948 12 HB2 TYR 2 2HB TYR 2 -1.093 -0.715 -3.564 13 HB3 TYR 2 3HB TYR 2 -2.498 0.155 -2.957 14 HD1 TYR 2 HD2 TYR 2 -0.458 -0.570 -5.920 15 HD2 TYR 2 HD1 TYR 2 -3.921 1.416 -4.448 16 HE1 TYR 2 HE2 TYR 2 -1.260 -0.271 -8.226 17 HE2 TYR 2 HE1 TYR 2 -4.733 1.719 -6.749 18 HH TYR 2 HH TYR 2 -4.304 0.405 -9.040 19 HA PRO 3 HA PRO 3 -2.213 4.611 -0.939 20 HB2 PRO 3 2HB PRO 3 -0.642 6.752 -1.505 21 HB3 PRO 3 3HB PRO 3 -0.237 5.566 -0.259 22 HG2 PRO 3 2HG PRO 3 0.777 5.784 -3.068 23 HG3 PRO 3 3HG PRO 3 1.674 5.437 -1.578 24 HD2 PRO 3 2HD PRO 3 0.934 3.499 -3.318 25 HD3 PRO 3 3HD PRO 3 1.049 3.219 -1.568 26 H PHE 4 H PHE 4 -1.930 4.095 -4.175 27 HA PHE 4 HA PHE 4 -2.822 6.536 -5.291 28 HB2 PHE 4 2HB PHE 4 -3.290 3.762 -6.395 29 HB3 PHE 4 3HB PHE 4 -3.260 5.273 -7.297 30 HD1 PHE 4 HD2 PHE 4 -1.198 2.840 -5.457 31 HD2 PHE 4 HD1 PHE 4 -1.220 6.235 -8.023 32 HE1 PHE 4 HE2 PHE 4 1.209 2.538 -5.872 33 HE2 PHE 4 HE1 PHE 4 1.186 5.938 -8.443 34 HZ PHE 4 HZ PHE 4 2.404 4.088 -7.366 35 H MET 5 H MET 5 -4.920 4.117 -6.320 36 HA MET 5 HA MET 5 -7.266 5.412 -5.977 37 HB2 MET 5 2HB MET 5 -6.481 2.664 -6.416 38 HB3 MET 5 3HB MET 5 -7.941 2.745 -5.439 39 HG2 MET 5 2HG MET 5 -8.793 4.379 -7.230 40 HG3 MET 5 3HG MET 5 -7.480 3.744 -8.219 41 HE1 MET 5 3HE MET 5 -10.281 2.868 -5.883 42 HE2 MET 5 1HE MET 5 -11.320 2.988 -7.303 43 HE3 MET 5 2HE MET 5 -11.040 1.420 -6.545 44 H TRP 6 H TRP 6 -5.563 3.535 -3.539 45 HA TRP 6 HA TRP 6 -7.374 3.147 -1.573 46 HB2 TRP 6 2HB TRP 6 -4.518 3.535 -1.682 47 HB3 TRP 6 3HB TRP 6 -5.172 4.255 -0.213 48 HD1 TRP 6 HD1 TRP 6 -4.310 0.944 -1.759 49 HE1 TRP 6 HE1 TRP 6 -4.852 -0.951 -0.103 50 HE3 TRP 6 HE3 TRP 6 -6.957 3.620 1.701 51 HZ2 TRP 6 HZ2 TRP 6 -6.221 -1.270 2.344 52 HZ3 TRP 6 HZ3 TRP 6 -7.849 2.445 3.670 53 HH2 TRP 6 HH2 TRP 6 -7.488 0.050 3.983 54 H GLY 7 H GLY 7 -5.333 6.059 -1.379 55 HA2 GLY 7 2HA GLY 7 -7.561 7.437 -0.062 56 HA3 GLY 7 3HA GLY 7 -5.877 7.937 -0.034 57 H GLY 8 H GLY 8 -6.363 7.147 -3.142 58 HA2 GLY 8 2HA GLY 8 -7.853 8.636 -4.634 59 HA3 GLY 8 3HA GLY 8 -6.978 9.939 -3.843 60 H ALA 9 H ALA 9 -6.824 7.382 -6.186 61 HA ALA 9 HA ALA 9 -4.149 7.218 -6.780 62 HB1 ALA 9 1HB ALA 9 -5.750 5.808 -7.880 63 HB2 ALA 9 2HB ALA 9 -6.487 7.196 -8.682 64 HB3 ALA 9 3HB ALA 9 -4.849 6.701 -9.106 65 H TYR 10 H TYR 10 -2.645 8.528 -7.612 66 HA TYR 10 HA TYR 10 -3.501 10.968 -9.005 67 HB2 TYR 10 2HB TYR 10 -1.232 11.776 -7.669 68 HB3 TYR 10 3HB TYR 10 -2.885 12.159 -7.201 69 HD1 TYR 10 HD1 TYR 10 -1.114 8.898 -6.943 70 HD2 TYR 10 HD2 TYR 10 -2.788 12.211 -4.864 71 HE1 TYR 10 HE1 TYR 10 -0.776 7.722 -4.809 72 HE2 TYR 10 HE2 TYR 10 -2.454 11.045 -2.725 73 HH TYR 10 HH TYR 10 -0.696 9.079 -1.955 74 H CYS 11 H CYS 11 -2.236 8.268 -9.671 75 HA CYS 11 HA CYS 11 -0.011 9.371 -11.248 76 HB2 CYS 11 2HB CYS 11 -0.092 6.837 -9.632 77 HB3 CYS 11 3HB CYS 11 0.988 6.993 -11.012 78 HG CYS 11 HG CYS 11 2.546 8.969 -9.985 79 H PHE 12 H PHE 12 -0.809 6.009 -11.349 80 HA PHE 12 HA PHE 12 -1.137 5.849 -14.076 81 HB2 PHE 12 2HB PHE 12 -2.049 3.662 -13.740 82 HB3 PHE 12 3HB PHE 12 -0.861 3.929 -12.468 83 HD1 PHE 12 HD1 PHE 12 -2.363 5.550 -10.553 84 HD2 PHE 12 HD2 PHE 12 -3.587 2.183 -12.851 85 HE1 PHE 12 HE1 PHE 12 -4.061 5.012 -8.856 86 HE2 PHE 12 HE2 PHE 12 -5.287 1.640 -11.158 87 HZ PHE 12 HZ PHE 12 -5.527 3.056 -9.157 88 H CYS 13 H CYS 13 -3.288 7.165 -11.791 89 HA CYS 13 HA CYS 13 -5.538 7.016 -13.676 90 HB2 CYS 13 2HB CYS 13 -5.384 7.421 -10.703 91 HB3 CYS 13 3HB CYS 13 -6.812 7.922 -11.602 92 HG CYS 13 HG CYS 13 -7.826 5.615 -10.963 93 H ASP 14 H ASP 14 -3.170 9.099 -12.423 94 HA ASP 14 HA ASP 14 -4.603 11.426 -13.526 95 HB2 ASP 14 2HB ASP 14 -3.379 11.055 -10.908 96 HB3 ASP 14 3HB ASP 14 -2.740 12.465 -11.748 97 H ALA 15 H ALA 15 -1.366 10.184 -12.711 98 HA ALA 15 HA ALA 15 0.248 11.901 -14.063 99 HB1 ALA 15 1HB ALA 15 1.681 10.404 -13.261 100 HB2 ALA 15 2HB ALA 15 0.435 9.157 -13.188 101 HB3 ALA 15 3HB ALA 15 1.337 9.415 -14.681 102 H GLU 16 H GLU 16 -1.290 9.021 -15.501 103 HA GLU 16 HA GLU 16 -0.461 9.768 -18.155 104 HB2 GLU 16 2HB GLU 16 -0.939 7.385 -17.121 105 HB3 GLU 16 3HB GLU 16 -2.580 7.722 -17.655 106 HG2 GLU 16 2HG GLU 16 -0.444 8.188 -19.633 107 HG3 GLU 16 3HG GLU 16 -0.743 6.512 -19.178 108 H ASN 17 H ASN 17 -3.195 10.324 -16.130 109 HA ASN 17 HA ASN 17 -5.146 10.810 -18.114 110 HB2 ASN 17 2HB ASN 17 -5.601 10.451 -15.670 111 HB3 ASN 17 3HB ASN 17 -4.992 12.076 -15.372 112 HD21 ASN 17 1HD2 ASN 17 -7.505 11.426 -14.606 113 HD22 ASN 17 2HD2 ASN 17 -8.662 12.232 -15.605 114 H THR 18 H THR 18 -3.433 13.205 -16.097 115 HA THR 18 HA THR 18 -3.914 15.225 -18.152 116 HB THR 18 HB THR 18 -3.186 16.862 -16.496 117 HG1 THR 18 HG1 THR 18 -1.818 16.123 -15.059 118 HG21 THR 18 3HG2 THR 18 -5.226 14.836 -15.628 119 HG22 THR 18 1HG2 THR 18 -5.484 16.435 -16.323 120 HG23 THR 18 2HG2 THR 18 -4.897 16.277 -14.667 Start of MODEL 19 1 H1 VAL 1 H VAL 1 2.554 -2.609 -1.810 2 HA VAL 1 HA VAL 1 1.145 -1.133 -0.791 3 HB VAL 1 HB VAL 1 3.273 -0.103 0.062 4 HG11 VAL 1 1HG1 VAL 1 4.442 1.435 -1.082 5 HG12 VAL 1 2HG1 VAL 1 3.609 0.773 -2.490 6 HG13 VAL 1 3HG1 VAL 1 2.991 2.224 -1.699 7 HG21 VAL 1 3HG2 VAL 1 1.904 2.309 0.047 8 HG22 VAL 1 1HG2 VAL 1 0.646 1.093 -0.171 9 HG23 VAL 1 2HG2 VAL 1 1.725 1.006 1.221 10 H TYR 2 H TYR 2 -0.609 -0.059 -1.519 11 HA TYR 2 HA TYR 2 -0.424 1.175 -4.190 12 HB2 TYR 2 2HB TYR 2 -1.753 -1.070 -3.819 13 HB3 TYR 2 3HB TYR 2 -2.992 0.009 -3.188 14 HD1 TYR 2 HD2 TYR 2 -1.038 -0.889 -6.184 15 HD2 TYR 2 HD1 TYR 2 -4.281 1.397 -4.645 16 HE1 TYR 2 HE2 TYR 2 -1.796 -0.430 -8.478 17 HE2 TYR 2 HE1 TYR 2 -5.048 1.861 -6.935 18 HH TYR 2 HH TYR 2 -3.149 0.949 -9.730 19 HA PRO 3 HA PRO 3 -1.919 4.290 -1.039 20 HB2 PRO 3 2HB PRO 3 -0.121 6.212 -1.705 21 HB3 PRO 3 3HB PRO 3 0.213 4.960 -0.503 22 HG2 PRO 3 2HG PRO 3 1.036 5.093 -3.378 23 HG3 PRO 3 3HG PRO 3 1.986 4.602 -1.964 24 HD2 PRO 3 2HD PRO 3 0.866 2.812 -3.658 25 HD3 PRO 3 3HD PRO 3 1.071 2.487 -1.925 26 H PHE 4 H PHE 4 -1.982 3.785 -4.277 27 HA PHE 4 HA PHE 4 -2.648 6.371 -5.266 28 HB2 PHE 4 2HB PHE 4 -3.416 3.702 -6.459 29 HB3 PHE 4 3HB PHE 4 -3.290 5.246 -7.297 30 HD1 PHE 4 HD2 PHE 4 -1.363 2.577 -5.636 31 HD2 PHE 4 HD1 PHE 4 -1.219 6.032 -8.117 32 HE1 PHE 4 HE2 PHE 4 0.983 2.081 -6.184 33 HE2 PHE 4 HE1 PHE 4 1.128 5.541 -8.671 34 HZ PHE 4 HZ PHE 4 2.232 3.564 -7.703 35 H MET 5 H MET 5 -5.003 4.220 -6.307 36 HA MET 5 HA MET 5 -7.205 5.681 -5.791 37 HB2 MET 5 2HB MET 5 -6.687 2.891 -6.348 38 HB3 MET 5 3HB MET 5 -8.089 3.068 -5.301 39 HG2 MET 5 2HG MET 5 -9.020 4.695 -6.936 40 HG3 MET 5 3HG MET 5 -7.672 4.315 -8.004 41 HE1 MET 5 3HE MET 5 -10.941 3.629 -9.104 42 HE2 MET 5 1HE MET 5 -9.334 4.039 -9.706 43 HE3 MET 5 2HE MET 5 -10.055 2.481 -10.109 44 H TRP 6 H TRP 6 -5.582 3.554 -3.504 45 HA TRP 6 HA TRP 6 -7.321 3.271 -1.462 46 HB2 TRP 6 2HB TRP 6 -4.448 3.405 -1.698 47 HB3 TRP 6 3HB TRP 6 -4.969 4.117 -0.174 48 HD1 TRP 6 HD1 TRP 6 -4.502 0.808 -1.896 49 HE1 TRP 6 HE1 TRP 6 -5.131 -1.099 -0.286 50 HE3 TRP 6 HE3 TRP 6 -6.686 3.565 1.815 51 HZ2 TRP 6 HZ2 TRP 6 -6.388 -1.395 2.224 52 HZ3 TRP 6 HZ3 TRP 6 -7.577 2.393 3.786 53 HH2 TRP 6 HH2 TRP 6 -7.430 -0.036 3.985 54 H GLY 7 H GLY 7 -5.008 5.970 -1.268 55 HA2 GLY 7 2HA GLY 7 -7.033 7.499 0.200 56 HA3 GLY 7 3HA GLY 7 -5.309 7.842 0.157 57 H GLY 8 H GLY 8 -6.018 7.213 -2.945 58 HA2 GLY 8 2HA GLY 8 -7.428 8.881 -4.315 59 HA3 GLY 8 3HA GLY 8 -6.408 10.073 -3.523 60 H ALA 9 H ALA 9 -6.578 7.591 -5.947 61 HA ALA 9 HA ALA 9 -3.953 7.230 -6.671 62 HB1 ALA 9 1HB ALA 9 -5.696 5.981 -7.736 63 HB2 ALA 9 2HB ALA 9 -6.378 7.445 -8.447 64 HB3 ALA 9 3HB ALA 9 -4.804 6.856 -8.981 65 H TYR 10 H TYR 10 -2.386 8.440 -7.537 66 HA TYR 10 HA TYR 10 -3.105 10.985 -8.818 67 HB2 TYR 10 2HB TYR 10 -0.733 11.598 -7.595 68 HB3 TYR 10 3HB TYR 10 -2.324 12.035 -6.983 69 HD1 TYR 10 HD1 TYR 10 -0.772 8.661 -7.017 70 HD2 TYR 10 HD2 TYR 10 -1.985 11.989 -4.660 71 HE1 TYR 10 HE1 TYR 10 -0.336 7.365 -4.973 72 HE2 TYR 10 HE2 TYR 10 -1.550 10.703 -2.609 73 HH TYR 10 HH TYR 10 -1.506 8.040 -2.083 74 H CYS 11 H CYS 11 -2.110 8.216 -9.632 75 HA CYS 11 HA CYS 11 0.127 9.182 -11.282 76 HB2 CYS 11 2HB CYS 11 -0.107 6.602 -9.757 77 HB3 CYS 11 3HB CYS 11 0.918 6.719 -11.182 78 HG CYS 11 HG CYS 11 1.504 9.199 -9.057 79 H PHE 12 H PHE 12 -0.956 5.910 -11.474 80 HA PHE 12 HA PHE 12 -1.431 5.890 -14.181 81 HB2 PHE 12 2HB PHE 12 -2.519 3.780 -13.880 82 HB3 PHE 12 3HB PHE 12 -1.252 3.889 -12.662 83 HD1 PHE 12 HD1 PHE 12 -2.502 5.549 -10.610 84 HD2 PHE 12 HD2 PHE 12 -4.145 2.412 -12.972 85 HE1 PHE 12 HE1 PHE 12 -4.157 5.094 -8.848 86 HE2 PHE 12 HE2 PHE 12 -5.803 1.952 -11.213 87 HZ PHE 12 HZ PHE 12 -5.812 3.294 -9.148 88 H CYS 13 H CYS 13 -3.365 7.263 -11.730 89 HA CYS 13 HA CYS 13 -5.700 7.395 -13.508 90 HB2 CYS 13 2HB CYS 13 -5.364 7.670 -10.535 91 HB3 CYS 13 3HB CYS 13 -6.782 8.333 -11.338 92 HG CYS 13 HG CYS 13 -6.756 5.535 -10.078 93 H ASP 14 H ASP 14 -3.102 9.221 -12.302 94 HA ASP 14 HA ASP 14 -4.377 11.701 -13.256 95 HB2 ASP 14 2HB ASP 14 -3.072 11.128 -10.717 96 HB3 ASP 14 3HB ASP 14 -2.339 12.501 -11.542 97 H ALA 15 H ALA 15 -1.209 10.195 -12.625 98 HA ALA 15 HA ALA 15 0.503 11.777 -13.969 99 HB1 ALA 15 1HB ALA 15 0.429 8.994 -13.277 100 HB2 ALA 15 2HB ALA 15 1.217 9.210 -14.841 101 HB3 ALA 15 3HB ALA 15 1.816 10.073 -13.425 102 H GLU 16 H GLU 16 -1.689 9.433 -15.474 103 HA GLU 16 HA GLU 16 -0.978 10.538 -18.106 104 HB2 GLU 16 2HB GLU 16 -0.875 7.975 -17.476 105 HB3 GLU 16 3HB GLU 16 -2.600 8.048 -17.803 106 HG2 GLU 16 2HG GLU 16 -1.927 9.133 -20.029 107 HG3 GLU 16 3HG GLU 16 -0.313 8.518 -19.674 108 H ASN 17 H ASN 17 -3.502 10.213 -15.787 109 HA ASN 17 HA ASN 17 -5.406 11.413 -17.691 110 HB2 ASN 17 2HB ASN 17 -5.776 9.353 -15.558 111 HB3 ASN 17 3HB ASN 17 -7.102 10.461 -15.895 112 HD21 ASN 17 1HD2 ASN 17 -7.459 10.729 -18.366 113 HD22 ASN 17 2HD2 ASN 17 -7.551 9.246 -19.248 114 H THR 18 H THR 18 -4.137 13.373 -16.886 115 HA THR 18 HA THR 18 -4.293 14.370 -14.307 116 HB THR 18 HB THR 18 -4.486 16.667 -15.725 117 HG1 THR 18 HG1 THR 18 -4.557 16.057 -17.771 118 HG21 THR 18 3HG2 THR 18 -1.852 15.412 -16.019 119 HG22 THR 18 1HG2 THR 18 -2.524 15.312 -14.392 120 HG23 THR 18 2HG2 THR 18 -2.317 16.884 -15.165 Start of MODEL 20 1 H1 VAL 1 H VAL 1 2.807 -2.529 -1.688 2 HA VAL 1 HA VAL 1 1.215 -1.113 -0.872 3 HB VAL 1 HB VAL 1 3.331 -0.057 -0.020 4 HG11 VAL 1 1HG1 VAL 1 4.477 1.500 -1.162 5 HG12 VAL 1 2HG1 VAL 1 3.653 0.827 -2.570 6 HG13 VAL 1 3HG1 VAL 1 3.014 2.268 -1.778 7 HG21 VAL 1 3HG2 VAL 1 0.691 1.134 -0.272 8 HG22 VAL 1 1HG2 VAL 1 1.744 1.003 1.138 9 HG23 VAL 1 2HG2 VAL 1 1.953 2.335 0.002 10 H TYR 2 H TYR 2 -0.554 -0.063 -1.599 11 HA TYR 2 HA TYR 2 -0.387 1.179 -4.267 12 HB2 TYR 2 2HB TYR 2 -1.685 -1.085 -3.899 13 HB3 TYR 2 3HB TYR 2 -2.938 -0.024 -3.267 14 HD1 TYR 2 HD2 TYR 2 -0.972 -0.889 -6.264 15 HD2 TYR 2 HD1 TYR 2 -4.247 1.347 -4.721 16 HE1 TYR 2 HE2 TYR 2 -1.737 -0.436 -8.558 17 HE2 TYR 2 HE1 TYR 2 -5.021 1.805 -7.010 18 HH TYR 2 HH TYR 2 -3.106 1.214 -9.750 19 HA PRO 3 HA PRO 3 -1.923 4.267 -1.110 20 HB2 PRO 3 2HB PRO 3 -0.153 6.215 -1.772 21 HB3 PRO 3 3HB PRO 3 0.199 4.965 -0.573 22 HG2 PRO 3 2HG PRO 3 1.019 5.115 -3.448 23 HG3 PRO 3 3HG PRO 3 1.976 4.635 -2.035 24 HD2 PRO 3 2HD PRO 3 0.880 2.832 -3.732 25 HD3 PRO 3 3HD PRO 3 1.090 2.507 -2.000 26 H PHE 4 H PHE 4 -1.983 3.766 -4.348 27 HA PHE 4 HA PHE 4 -2.684 6.345 -5.332 28 HB2 PHE 4 2HB PHE 4 -3.417 3.668 -6.529 29 HB3 PHE 4 3HB PHE 4 -3.312 5.214 -7.364 30 HD1 PHE 4 HD2 PHE 4 -1.349 2.569 -5.708 31 HD2 PHE 4 HD1 PHE 4 -1.253 6.029 -8.185 32 HE1 PHE 4 HE2 PHE 4 1.004 2.105 -6.259 33 HE2 PHE 4 HE1 PHE 4 1.099 5.570 -8.741 34 HZ PHE 4 HZ PHE 4 2.231 3.607 -7.777 35 H MET 5 H MET 5 -5.011 4.166 -6.375 36 HA MET 5 HA MET 5 -7.231 5.597 -5.855 37 HB2 MET 5 2HB MET 5 -6.677 2.815 -6.419 38 HB3 MET 5 3HB MET 5 -8.080 2.971 -5.370 39 HG2 MET 5 2HG MET 5 -8.338 4.909 -7.404 40 HG3 MET 5 3HG MET 5 -7.880 3.392 -8.175 41 HE1 MET 5 3HE MET 5 -10.365 5.567 -7.511 42 HE2 MET 5 1HE MET 5 -11.889 4.685 -7.408 43 HE3 MET 5 2HE MET 5 -10.986 5.059 -5.940 44 H TRP 6 H TRP 6 -5.579 3.485 -3.574 45 HA TRP 6 HA TRP 6 -7.312 3.173 -1.532 46 HB2 TRP 6 2HB TRP 6 -4.442 3.347 -1.770 47 HB3 TRP 6 3HB TRP 6 -4.970 4.051 -0.244 48 HD1 TRP 6 HD1 TRP 6 -4.455 0.750 -1.966 49 HE1 TRP 6 HE1 TRP 6 -5.059 -1.166 -0.357 50 HE3 TRP 6 HE3 TRP 6 -6.686 3.474 1.742 51 HZ2 TRP 6 HZ2 TRP 6 -6.316 -1.482 2.151 52 HZ3 TRP 6 HZ3 TRP 6 -7.563 2.288 3.711 53 HH2 TRP 6 HH2 TRP 6 -7.381 -0.139 3.909 54 H GLY 7 H GLY 7 -5.038 5.906 -1.335 55 HA2 GLY 7 2HA GLY 7 -7.084 7.402 0.137 56 HA3 GLY 7 3HA GLY 7 -5.366 7.769 0.097 57 H GLY 8 H GLY 8 -6.060 7.139 -3.007 58 HA2 GLY 8 2HA GLY 8 -7.495 8.793 -4.373 59 HA3 GLY 8 3HA GLY 8 -6.488 9.995 -3.579 60 H ALA 9 H ALA 9 -6.631 7.517 -6.010 61 HA ALA 9 HA ALA 9 -4.002 7.189 -6.736 62 HB1 ALA 9 1HB ALA 9 -4.848 6.805 -9.044 63 HB2 ALA 9 2HB ALA 9 -5.733 5.921 -7.801 64 HB3 ALA 9 3HB ALA 9 -6.429 7.377 -8.511 65 H TYR 10 H TYR 10 -2.452 8.420 -7.602 66 HA TYR 10 HA TYR 10 -3.204 10.957 -8.879 67 HB2 TYR 10 2HB TYR 10 -0.838 11.598 -7.658 68 HB3 TYR 10 3HB TYR 10 -2.434 12.015 -7.043 69 HD1 TYR 10 HD1 TYR 10 -0.840 8.661 -7.083 70 HD2 TYR 10 HD2 TYR 10 -2.093 11.970 -4.721 71 HE1 TYR 10 HE1 TYR 10 -0.385 7.368 -5.040 72 HE2 TYR 10 HE2 TYR 10 -1.641 10.687 -2.672 73 HH TYR 10 HH TYR 10 -1.502 8.260 -2.014 74 H CYS 11 H CYS 11 -2.174 8.203 -9.698 75 HA CYS 11 HA CYS 11 0.047 9.199 -11.349 76 HB2 CYS 11 2HB CYS 11 -0.151 6.615 -9.826 77 HB3 CYS 11 3HB CYS 11 0.870 6.746 -11.252 78 HG CYS 11 HG CYS 11 1.833 9.276 -9.687 79 H PHE 12 H PHE 12 -0.993 5.913 -11.543 80 HA PHE 12 HA PHE 12 -1.471 5.890 -14.249 81 HB2 PHE 12 2HB PHE 12 -2.531 3.765 -13.949 82 HB3 PHE 12 3HB PHE 12 -1.264 3.890 -12.733 83 HD1 PHE 12 HD1 PHE 12 -2.533 5.531 -10.677 84 HD2 PHE 12 HD2 PHE 12 -4.139 2.377 -13.041 85 HE1 PHE 12 HE1 PHE 12 -4.180 5.052 -8.913 86 HE2 PHE 12 HE2 PHE 12 -5.789 1.894 -11.282 87 HZ PHE 12 HZ PHE 12 -5.812 3.232 -9.215 88 H CYS 13 H CYS 13 -3.419 7.236 -11.795 89 HA CYS 13 HA CYS 13 -5.758 7.338 -13.570 90 HB2 CYS 13 2HB CYS 13 -5.422 7.614 -10.597 91 HB3 CYS 13 3HB CYS 13 -6.850 8.261 -11.397 92 HG CYS 13 HG CYS 13 -6.242 5.116 -12.287 93 H ASP 14 H ASP 14 -3.183 9.197 -12.364 94 HA ASP 14 HA ASP 14 -4.491 11.661 -13.314 95 HB2 ASP 14 2HB ASP 14 -3.177 11.103 -10.777 96 HB3 ASP 14 3HB ASP 14 -2.461 12.485 -11.601 97 H ALA 15 H ALA 15 -1.303 10.194 -12.689 98 HA ALA 15 HA ALA 15 0.386 11.801 -14.033 99 HB1 ALA 15 1HB ALA 15 1.723 10.113 -13.496 100 HB2 ALA 15 2HB ALA 15 0.350 9.016 -13.345 101 HB3 ALA 15 3HB ALA 15 1.129 9.243 -14.911 102 H GLU 16 H GLU 16 -1.767 9.422 -15.542 103 HA GLU 16 HA GLU 16 -1.068 10.531 -18.174 104 HB2 GLU 16 2HB GLU 16 -0.973 7.970 -17.536 105 HB3 GLU 16 3HB GLU 16 -2.698 8.048 -17.864 106 HG2 GLU 16 2HG GLU 16 -2.184 7.677 -19.987 107 HG3 GLU 16 3HG GLU 16 -1.576 9.331 -20.029 108 H ASN 17 H ASN 17 -3.592 10.222 -15.854 109 HA ASN 17 HA ASN 17 -5.486 11.437 -17.758 110 HB2 ASN 17 2HB ASN 17 -5.890 9.377 -15.622 111 HB3 ASN 17 3HB ASN 17 -7.212 10.471 -16.021 112 HD21 ASN 17 1HD2 ASN 17 -4.779 8.537 -17.741 113 HD22 ASN 17 2HD2 ASN 17 -5.878 7.880 -18.901 114 H THR 18 H THR 18 -4.101 13.330 -16.837 115 HA THR 18 HA THR 18 -4.675 14.238 -14.200 116 HB THR 18 HB THR 18 -3.871 16.138 -16.366 117 HG1 THR 18 HG1 THR 18 -1.638 15.265 -15.752 118 HG21 THR 18 3HG2 THR 18 -2.508 15.884 -13.737 119 HG22 THR 18 1HG2 THR 18 -4.153 16.515 -13.750 120 HG23 THR 18 2HG2 THR 18 -2.891 17.326 -14.677