*HEADER HORMONE 05-NOV-08 SMS20053 *TITLE SOLUTION NMR STRUCTURE OF INSULIN A-CHAIN VARIANT PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: INSULIN A CHAIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDES 88-104; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: INSULIN A-CHAIN VARIANT PEPTIDE *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING STANDARD FMOC-CHEMISTRY *KEYWDS KR-A1-15, INSULIN A-CHAIN VARIANT, HORMONE *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR A.K.SHARMA, Y.ZHANG, Y.LING, A.B.GREER, D.A.HAFLER, S.C.KENT, *AUTHOR 2 A.C.RIGBY 1 LYS QB 1 LYS QG 3.00 1 LYS HA 1 LYS QB 2.70 1 LYS QB 1 LYS QD 3.00 1 LYS HA 2 ARG H 3.00 1 LYS QG 2 ARG H 3.50 2 ARG H 2 ARG QB 3.48 2 ARG H 2 ARG QG 3.15 2 ARG H 2 ARG QD 2.70 2 ARG HA 2 ARG QB 2.70 2 ARG QB 2 ARG QG 2.70 2 ARG QB 2 ARG QD 2.70 2 ARG QB 2 ARG HE 3.00 2 ARG QG 2 ARG HE 3.00 2 ARG QG 2 ARG QD 3.00 2 ARG HA 2 ARG QD 3.50 2 ARG HA 2 ARG QG 3.43 2 ARG H 3 GLY H 4.65 2 ARG QB 3 GLY H 3.50 2 ARG QG 3 GLY H 4.07 2 ARG QD 3 GLY H 4.62 2 ARG HA 3 GLY H 2.70 2 ARG HA 4 ILE H 5.53 2 ARG QD 15 LEU QQD 3.42 3 GLY H 4 ILE H 3.46 3 GLY H 3 GLY QA 2.70 3 GLY QA 4 ILE H 2.70 3 GLY QA 5 VAL H 4.37 3 GLY H 5 VAL H 4.40 4 ILE H 4 ILE HB 3.50 4 ILE H 4 ILE QD1 3.20 4 ILE H 4 ILE QG1 2.70 4 ILE H 4 ILE QG2 3.71 4 ILE HB 4 ILE QD1 3.00 4 ILE HB 4 ILE QG1 3.00 4 ILE HA 4 ILE HB 3.01 4 ILE QG2 4 ILE QG1 3.00 4 ILE HA 4 ILE QG1 3.50 4 ILE HA 4 ILE QD1 3.50 4 ILE HB 5 VAL H 3.50 4 ILE H 5 VAL H 4.00 4 ILE HA 5 VAL H 3.50 4 ILE QG1 5 VAL H 4.00 4 ILE QD1 5 VAL H 3.00 4 ILE QD1 5 VAL QQG 3.73 4 ILE QD1 6 GLU QG 4.50 4 ILE H 6 GLU H 4.41 4 ILE QG1 15 LEU QQD 3.66 5 VAL H 5 VAL HB 3.62 5 VAL H 5 VAL QQG 3.50 5 VAL HA 5 VAL QQG 3.50 5 VAL HB 6 GLU H 4.53 5 VAL HB 6 GLU HA 4.72 5 VAL QQG 6 GLU H 3.73 5 VAL H 6 GLU H 3.50 5 VAL HA 6 GLU QG 4.50 5 VAL HA 6 GLU H 3.57 5 VAL HA 6 GLU QB 5.24 5 VAL QQG 7 GLN H 4.96 5 VAL HB 12 ILE HA 5.50 5 VAL HA 7 GLN H 4.61 5 VAL H 7 GLN H 4.58 6 GLU H 6 GLU QB 3.50 6 GLU H 6 GLU QG 3.87 6 GLU QB 6 GLU QG 2.70 6 GLU HA 6 GLU QG 2.70 6 GLU HA 6 GLU QB 2.70 6 GLU QB 7 GLN H 3.90 6 GLU QG 7 GLN H 4.51 6 GLU H 12 ILE QG1 5.34 7 GLN H 7 GLN QG 4.42 7 GLN H 7 GLN QB 3.50 7 GLN H 7 GLN HA 2.94 7 GLN QB 7 GLN QG 2.70 7 GLN HA 7 GLN QG 3.50 7 GLN QG 7 GLN QE2 2.59 7 GLN HA 8 CYS H 3.50 7 GLN QB 8 CYS H 3.91 7 GLN H 8 CYS H 4.60 7 GLN HA 9 CYS H 4.64 7 GLN QG 8 CYS H 4.48 7 GLN QB 9 CYS QB 3.00 7 GLN QE2 9 CYS QB 5.27 7 GLN QE2 10 THR QG2 4.87 8 CYS H 8 CYS QB 3.27 8 CYS HA 9 CYS H 3.50 8 CYS H 9 CYS H 3.05 8 CYS HA 10 THR H 4.00 8 CYS QB 16 TYR QE 4.04 9 CYS H 9 CYS QB 3.00 9 CYS HA 9 CYS QB 2.70 9 CYS H 10 THR H 3.48 9 CYS QB 10 THR H 3.90 9 CYS HA 10 THR H 3.50 9 CYS H 10 THR HA 4.57 10 THR H 10 THR QG2 4.00 10 THR H 10 THR HB 3.91 10 THR HA 10 THR QG2 4.00 11 SER H 11 SER QB 2.98 11 SER HA 11 SER QB 2.95 11 SER HA 12 ILE HB 4.99 11 SER QB 12 ILE H 3.76 12 ILE H 12 ILE HB 3.57 12 ILE H 12 ILE QG1 3.88 12 ILE H 12 ILE QD1 4.22 12 ILE HA 12 ILE HB 3.02 12 ILE HB 12 ILE QG1 3.00 12 ILE HB 12 ILE QD1 3.32 12 ILE HA 12 ILE QG1 3.29 12 ILE QG2 12 ILE QG1 3.00 12 ILE HA 12 ILE QD1 3.00 12 ILE HA 13 CYS H 3.50 12 ILE H 13 CYS H 3.70 12 ILE QG1 13 CYS H 4.47 12 ILE QG1 13 CYS HA 5.00 12 ILE HB 13 CYS HA 5.45 12 ILE HA 14 SER H 4.00 12 ILE HA 14 SER QB 5.04 12 ILE HA 15 LEU QB 4.39 12 ILE HA 15 LEU QQD 5.13 12 ILE QG1 15 LEU QQD 5.43 13 CYS H 13 CYS QB 2.70 13 CYS HA 13 CYS QB 2.70 13 CYS QB 14 SER H 3.84 13 CYS H 14 SER H 3.00 14 SER H 14 SER QB 3.15 14 SER H 14 SER HA 2.93 14 SER HA 14 SER QB 2.70 14 SER HA 15 LEU QB 5.00 14 SER H 15 LEU H 4.26 14 SER HA 16 TYR H 4.74 14 SER QB 16 TYR H 5.09 14 SER H 16 TYR H 4.00 15 LEU H 15 LEU QB 3.42 15 LEU H 15 LEU HG 3.81 15 LEU H 15 LEU QQD 3.96 15 LEU HA 15 LEU HG 3.70 15 LEU HA 15 LEU QB 3.00 15 LEU QB 15 LEU HG 2.70 15 LEU QB 15 LEU QQD 3.00 15 LEU H 15 LEU QQD 3.48 15 LEU QQD 16 TYR H 3.49 15 LEU QB 16 TYR H 3.85 15 LEU HG 16 TYR H 4.50 15 LEU H 16 TYR H 3.28 15 LEU HA 16 TYR H 3.50 15 LEU HA 17 GLN H 4.20 16 TYR H 16 TYR QB 2.70 16 TYR H 16 TYR QD 4.39 16 TYR QB 17 GLN H 3.50 16 TYR QD 17 GLN H 4.81 17 GLN H 17 GLN HA 2.93 17 GLN H 17 GLN QB 3.43 17 GLN H 17 GLN QG 3.00 17 GLN HA 17 GLN QG 3.44 17 GLN HA 17 GLN QB 3.00 17 GLN QB 17 GLN QE2 3.45 17 GLN QG 17 GLN QE2 2.76 7 GLN PHI -120.0 -20.0 8 CYS PHI -120.0 -20.0 9 CYS PHI -120.0 -20.0 10 THR PHI -120.0 -20.0 13 CYS PHI -120.0 -20.0 14 SER PHI -120.0 -20.0 15 LEU PHI -120.0 -20.0 16 TYR PHI -120.0 -20.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 H LYS 1 8.262 -1.884 3.965 2 HA LYS 1 HA LYS 1 10.280 -0.791 2.175 3 HB3 LYS 1 1HB LYS 1 10.657 -3.223 2.104 4 HG3 LYS 1 1HG LYS 1 8.342 -3.973 0.588 5 HD3 LYS 1 1HD LYS 1 8.285 -5.639 2.628 6 HE3 LYS 1 1HE LYS 1 10.685 -5.632 0.806 7 HZ1 LYS 1 3HZ LYS 1 10.837 -7.814 1.239 8 HZ2 LYS 1 1HZ LYS 1 9.162 -8.042 1.309 9 HZ3 LYS 1 2HZ LYS 1 9.990 -7.433 2.653 10 H ARG 2 H ARG 2 7.629 -0.025 3.278 11 HA ARG 2 HA ARG 2 6.022 0.065 0.823 12 HB3 ARG 2 1HB ARG 2 4.156 0.700 2.236 13 HG3 ARG 2 1HG ARG 2 5.070 -1.766 2.207 14 HD3 ARG 2 1HD ARG 2 6.328 -0.832 4.486 15 HE ARG 2 HE ARG 2 3.869 -1.341 5.447 16 HH11 ARG 2 1HH1 ARG 2 6.900 -3.027 5.739 17 HH12 ARG 2 2HH1 ARG 2 6.540 -3.671 7.306 18 HH21 ARG 2 1HH2 ARG 2 3.383 -2.183 7.511 19 HH22 ARG 2 2HH2 ARG 2 4.539 -3.192 8.313 20 H GLY 3 H GLY 3 4.529 2.303 1.199 21 HA2 GLY 3 1HA GLY 3 4.685 4.664 1.535 22 HA3 GLY 3 2HA GLY 3 6.435 4.519 1.504 23 H ILE 4 H ILE 4 4.161 3.123 -0.807 24 HA ILE 4 HA ILE 4 5.574 4.498 -2.955 25 HB ILE 4 HB ILE 4 3.336 2.517 -3.303 26 HG13 ILE 4 1HG1 ILE 4 6.149 2.077 -2.454 27 HG21 ILE 4 1HG2 ILE 4 3.715 2.927 -5.451 28 HG22 ILE 4 2HG2 ILE 4 5.064 3.988 -5.051 29 HG23 ILE 4 3HG2 ILE 4 5.335 2.257 -5.258 30 HD11 ILE 4 3HD1 ILE 4 4.286 -0.128 -2.217 31 HD12 ILE 4 1HD1 ILE 4 5.255 0.677 -0.983 32 HD13 ILE 4 2HD1 ILE 4 3.692 1.346 -1.455 33 H VAL 5 H VAL 5 2.151 3.859 -2.160 34 HA VAL 5 HA VAL 5 1.479 6.436 -3.423 35 HB VAL 5 HB VAL 5 -0.429 4.143 -2.978 36 HG11 VAL 5 1HG1 VAL 5 -1.153 6.610 -3.366 37 HG12 VAL 5 2HG1 VAL 5 -0.694 6.291 -5.040 38 HG13 VAL 5 3HG1 VAL 5 -1.946 5.317 -4.267 39 HG21 VAL 5 3HG2 VAL 5 1.137 4.802 -5.473 40 HG22 VAL 5 1HG2 VAL 5 1.378 3.393 -4.439 41 HG23 VAL 5 2HG2 VAL 5 -0.128 3.580 -5.341 42 H GLU 6 H GLU 6 1.108 4.425 -0.590 43 HA GLU 6 HA GLU 6 0.244 4.808 1.481 44 HB3 GLU 6 1HB GLU 6 0.671 6.948 2.450 45 HG3 GLU 6 1HG GLU 6 2.828 7.337 0.581 46 H GLN 7 H GLN 7 -1.573 4.831 -0.844 47 HA GLN 7 HA GLN 7 -3.764 6.412 0.334 48 HB3 GLN 7 1HB GLN 7 -4.732 6.287 -2.049 49 HG3 GLN 7 1HG GLN 7 -2.209 7.899 -1.827 50 HE21 GLN 7 2HE2 GLN 7 -5.424 9.111 -2.199 51 HE22 GLN 7 1HE2 GLN 7 -5.282 9.582 -3.855 52 H CYS 8 H CYS 8 -5.368 5.250 1.148 53 HA CYS 8 HA CYS 8 -5.543 2.410 0.491 54 HB3 CYS 8 1HB CYS 8 -5.490 2.988 2.857 55 HG CYS 8 HG CYS 8 -8.542 4.467 2.725 56 H CYS 9 H CYS 9 -6.373 4.177 -1.531 57 HA CYS 9 HA CYS 9 -9.281 3.702 -1.552 58 HB3 CYS 9 1HB CYS 9 -8.789 5.656 -3.469 59 HG CYS 9 HG CYS 9 -11.091 6.194 -2.338 60 H THR 10 H THR 10 -6.263 3.514 -3.289 61 HA THR 10 HA THR 10 -7.458 2.616 -5.749 62 HB THR 10 HB THR 10 -5.053 2.060 -6.358 63 HG1 THR 10 HG1 THR 10 -3.476 2.949 -4.945 64 HG21 THR 10 3HG2 THR 10 -4.434 4.646 -6.125 65 HG22 THR 10 1HG2 THR 10 -6.152 4.746 -5.740 66 HG23 THR 10 2HG2 THR 10 -5.632 4.063 -7.281 67 H SER 11 H SER 11 -4.964 0.990 -3.804 68 HA SER 11 HA SER 11 -6.456 -1.334 -3.259 69 HB3 SER 11 1HB SER 11 -4.436 -2.126 -5.258 70 HG SER 11 HG SER 11 -5.670 -3.801 -5.063 71 H ILE 12 H ILE 12 -4.735 0.316 -1.823 72 HA ILE 12 HA ILE 12 -2.092 -0.446 -1.587 73 HB ILE 12 HB ILE 12 -3.325 1.404 -0.327 74 HG13 ILE 12 1HG1 ILE 12 -0.980 -0.081 0.272 75 HG21 ILE 12 1HG2 ILE 12 -5.041 -0.092 0.645 76 HG22 ILE 12 2HG2 ILE 12 -3.791 -0.823 1.650 77 HG23 ILE 12 3HG2 ILE 12 -4.202 0.880 1.854 78 HD11 ILE 12 3HD1 ILE 12 -0.130 2.010 1.163 79 HD12 ILE 12 1HD1 ILE 12 -0.985 2.272 -0.358 80 HD13 ILE 12 2HD1 ILE 12 -1.762 2.681 1.173 81 H CYS 13 H CYS 13 -4.961 -2.134 -0.581 82 HA CYS 13 HA CYS 13 -3.963 -3.871 1.331 83 HB3 CYS 13 1HB CYS 13 -5.834 -5.033 -0.652 84 HG CYS 13 HG CYS 13 -6.345 -6.651 1.279 85 H SER 14 H SER 14 -3.454 -3.826 -2.101 86 HA SER 14 HA SER 14 -2.680 -6.465 -2.558 87 HB3 SER 14 1HB SER 14 -1.901 -3.860 -3.854 88 HG SER 14 HG SER 14 -1.144 -5.532 -5.532 89 H LEU 15 H LEU 15 -1.083 -3.929 -0.860 90 HA LEU 15 HA LEU 15 1.342 -5.592 -0.655 91 HB3 LEU 15 1HB LEU 15 1.458 -3.264 -1.764 92 HG LEU 15 HG LEU 15 0.327 -2.219 0.414 93 HD11 LEU 15 1HD1 LEU 15 2.692 -3.084 1.486 94 HD12 LEU 15 2HD1 LEU 15 1.666 -1.815 2.154 95 HD13 LEU 15 3HD1 LEU 15 3.032 -1.392 1.123 96 HD21 LEU 15 3HD2 LEU 15 1.006 -1.114 -1.737 97 HD22 LEU 15 1HD2 LEU 15 2.586 -0.823 -1.007 98 HD23 LEU 15 2HD2 LEU 15 1.140 -0.102 -0.298 99 H TYR 16 H TYR 16 -1.109 -3.782 1.025 100 HA TYR 16 HA TYR 16 -0.046 -3.541 3.558 101 HB3 TYR 16 1HB TYR 16 -2.865 -4.420 3.469 102 HD1 TYR 16 HD2 TYR 16 -1.035 -3.949 5.763 103 HD2 TYR 16 HD1 TYR 16 -3.486 -1.245 3.576 104 HE1 TYR 16 HE2 TYR 16 -1.166 -2.483 7.733 105 HE2 TYR 16 HE1 TYR 16 -3.622 0.230 5.539 106 HH TYR 16 HH TYR 16 -3.310 0.260 7.845 107 H GLN 17 H GLN 17 -1.709 -6.334 2.137 108 HA GLN 17 HA GLN 17 -1.892 -8.506 2.801 109 HB3 GLN 17 1HB GLN 17 0.334 -9.221 4.121 110 HG3 GLN 17 1HG GLN 17 0.103 -8.580 1.197 111 HE21 GLN 17 2HE2 GLN 17 2.273 -7.587 1.391 112 HE22 GLN 17 1HE2 GLN 17 3.648 -8.632 1.322 Start of MODEL 2 1 H1 LYS 1 H LYS 1 10.703 0.969 4.595 2 HA LYS 1 HA LYS 1 8.409 -0.038 6.106 3 HB3 LYS 1 1HB LYS 1 9.829 1.612 7.220 4 HG3 LYS 1 1HG LYS 1 9.823 2.931 4.716 5 HD3 LYS 1 1HD LYS 1 8.643 4.552 6.972 6 HE3 LYS 1 1HE LYS 1 10.429 5.340 4.901 7 HZ1 LYS 1 3HZ LYS 1 8.814 5.765 3.348 8 HZ2 LYS 1 1HZ LYS 1 8.850 7.242 4.170 9 HZ3 LYS 1 2HZ LYS 1 7.626 6.122 4.498 10 H ARG 2 H ARG 2 8.587 -0.020 3.138 11 HA ARG 2 HA ARG 2 7.316 0.493 1.317 12 HB3 ARG 2 1HB ARG 2 4.976 0.400 1.624 13 HG3 ARG 2 1HG ARG 2 4.555 -1.281 3.344 14 HD3 ARG 2 1HD ARG 2 6.914 -2.573 2.665 15 HE ARG 2 HE ARG 2 4.225 -2.599 1.628 16 HH11 ARG 2 1HH1 ARG 2 7.437 -3.916 1.353 17 HH12 ARG 2 2HH1 ARG 2 6.913 -5.377 0.583 18 HH21 ARG 2 1HH2 ARG 2 3.524 -4.519 0.615 19 HH22 ARG 2 2HH2 ARG 2 4.686 -5.718 0.164 20 H GLY 3 H GLY 3 5.333 2.247 0.749 21 HA2 GLY 3 1HA GLY 3 4.910 4.681 1.412 22 HA3 GLY 3 2HA GLY 3 6.653 4.837 1.248 23 H ILE 4 H ILE 4 4.421 3.006 -0.799 24 HA ILE 4 HA ILE 4 5.492 4.356 -3.135 25 HB ILE 4 HB ILE 4 3.358 2.229 -3.118 26 HG13 ILE 4 1HG1 ILE 4 6.276 2.031 -2.615 27 HG21 ILE 4 1HG2 ILE 4 4.669 3.732 -5.147 28 HG22 ILE 4 2HG2 ILE 4 5.150 2.044 -5.301 29 HG23 ILE 4 3HG2 ILE 4 3.440 2.479 -5.321 30 HD11 ILE 4 3HD1 ILE 4 4.634 -0.295 -2.078 31 HD12 ILE 4 1HD1 ILE 4 5.676 0.634 -1.000 32 HD13 ILE 4 2HD1 ILE 4 4.020 1.163 -1.301 33 H VAL 5 H VAL 5 2.186 3.555 -2.046 34 HA VAL 5 HA VAL 5 1.214 5.931 -3.468 35 HB VAL 5 HB VAL 5 -0.454 3.711 -2.291 36 HG11 VAL 5 1HG1 VAL 5 -1.545 5.040 -4.590 37 HG12 VAL 5 2HG1 VAL 5 -2.209 4.898 -2.960 38 HG13 VAL 5 3HG1 VAL 5 -1.112 6.221 -3.355 39 HG21 VAL 5 3HG2 VAL 5 1.070 2.766 -3.938 40 HG22 VAL 5 1HG2 VAL 5 -0.580 2.789 -4.559 41 HG23 VAL 5 2HG2 VAL 5 0.586 3.992 -5.110 42 H GLU 6 H GLU 6 0.986 4.285 -0.331 43 HA GLU 6 HA GLU 6 0.489 5.041 1.756 44 HB3 GLU 6 1HB GLU 6 1.228 7.212 2.378 45 HG3 GLU 6 1HG GLU 6 3.110 7.200 0.191 46 H GLN 7 H GLN 7 -1.521 5.123 -0.523 47 HA GLN 7 HA GLN 7 -3.472 6.895 0.797 48 HB3 GLN 7 1HB GLN 7 -4.366 6.305 -1.822 49 HG3 GLN 7 1HG GLN 7 -3.085 8.857 -0.882 50 HE21 GLN 7 2HE2 GLN 7 -6.241 8.268 -2.249 51 HE22 GLN 7 1HE2 GLN 7 -5.972 9.104 -3.735 52 H CYS 8 H CYS 8 -5.680 6.165 0.812 53 HA CYS 8 HA CYS 8 -5.909 3.231 0.660 54 HB3 CYS 8 1HB CYS 8 -6.041 3.862 2.957 55 HG CYS 8 HG CYS 8 -7.941 5.635 4.118 56 H CYS 9 H CYS 9 -6.384 4.496 -1.643 57 HA CYS 9 HA CYS 9 -9.324 4.582 -1.829 58 HB3 CYS 9 1HB CYS 9 -8.434 5.892 -4.079 59 HG CYS 9 HG CYS 9 -8.783 8.357 -2.167 60 H THR 10 H THR 10 -6.321 3.453 -3.219 61 HA THR 10 HA THR 10 -7.807 1.925 -5.241 62 HB THR 10 HB THR 10 -5.772 1.666 -6.454 63 HG1 THR 10 HG1 THR 10 -3.813 1.974 -5.580 64 HG21 THR 10 3HG2 THR 10 -5.808 4.481 -5.362 65 HG22 THR 10 1HG2 THR 10 -6.866 3.878 -6.637 66 HG23 THR 10 2HG2 THR 10 -5.123 3.960 -6.901 67 H SER 11 H SER 11 -6.151 -0.142 -5.751 68 HA SER 11 HA SER 11 -6.716 -1.925 -3.606 69 HB3 SER 11 1HB SER 11 -6.066 -3.628 -5.040 70 HG SER 11 HG SER 11 -6.200 -2.048 -7.236 71 H ILE 12 H ILE 12 -5.565 -0.930 -1.857 72 HA ILE 12 HA ILE 12 -2.663 -0.913 -1.970 73 HB ILE 12 HB ILE 12 -3.936 0.889 -0.799 74 HG13 ILE 12 1HG1 ILE 12 -1.668 -0.636 0.204 75 HG21 ILE 12 1HG2 ILE 12 -5.700 -0.464 0.173 76 HG22 ILE 12 2HG2 ILE 12 -4.526 -1.305 1.182 77 HG23 ILE 12 3HG2 ILE 12 -4.837 0.412 1.437 78 HD11 ILE 12 3HD1 ILE 12 -2.112 1.898 -0.824 79 HD12 ILE 12 1HD1 ILE 12 -1.676 2.172 0.862 80 HD13 ILE 12 2HD1 ILE 12 -0.595 1.259 -0.191 81 H CYS 13 H CYS 13 -5.250 -2.842 -0.633 82 HA CYS 13 HA CYS 13 -3.936 -4.305 1.304 83 HB3 CYS 13 1HB CYS 13 -5.679 -5.963 -0.356 84 HG CYS 13 HG CYS 13 -7.360 -5.485 2.215 85 H SER 14 H SER 14 -3.662 -4.496 -2.159 86 HA SER 14 HA SER 14 -2.564 -7.035 -2.468 87 HB3 SER 14 1HB SER 14 -1.279 -5.110 -4.215 88 HG SER 14 HG SER 14 -3.422 -6.747 -4.970 89 H LEU 15 H LEU 15 -1.201 -4.165 -1.116 90 HA LEU 15 HA LEU 15 1.417 -5.505 -0.925 91 HB3 LEU 15 1HB LEU 15 1.188 -3.309 -2.256 92 HG LEU 15 HG LEU 15 0.047 -2.182 -0.125 93 HD11 LEU 15 1HD1 LEU 15 1.450 -1.214 1.384 94 HD12 LEU 15 2HD1 LEU 15 2.807 -1.157 0.259 95 HD13 LEU 15 3HD1 LEU 15 2.370 -2.678 1.036 96 HD21 LEU 15 3HD2 LEU 15 0.652 -0.041 -1.060 97 HD22 LEU 15 1HD2 LEU 15 0.383 -1.197 -2.365 98 HD23 LEU 15 2HD2 LEU 15 2.027 -0.759 -1.900 99 H TYR 16 H TYR 16 -1.141 -3.845 0.745 100 HA TYR 16 HA TYR 16 0.107 -3.301 3.182 101 HB3 TYR 16 1HB TYR 16 -2.636 -4.171 3.546 102 HD1 TYR 16 HD2 TYR 16 -0.584 -3.028 5.345 103 HD2 TYR 16 HD1 TYR 16 -3.437 -1.102 2.843 104 HE1 TYR 16 HE2 TYR 16 -0.556 -1.067 6.831 105 HE2 TYR 16 HE1 TYR 16 -3.416 0.864 4.320 106 HH TYR 16 HH TYR 16 -1.144 1.590 6.380 107 H GLN 17 H GLN 17 -1.396 -6.254 1.974 108 HA GLN 17 HA GLN 17 -1.419 -8.396 2.744 109 HB3 GLN 17 1HB GLN 17 0.614 -9.179 3.886 110 HG3 GLN 17 1HG GLN 17 2.348 -8.137 2.294 111 HE21 GLN 17 2HE2 GLN 17 -0.382 -8.458 0.261 112 HE22 GLN 17 1HE2 GLN 17 -0.163 -10.121 -0.152 Start of MODEL 3 1 H1 LYS 1 H LYS 1 8.714 -3.777 1.355 2 HA LYS 1 HA LYS 1 9.131 -1.828 2.740 3 HB3 LYS 1 1HB LYS 1 10.614 -0.898 0.273 4 HG3 LYS 1 1HG LYS 1 9.614 0.589 2.593 5 HD3 LYS 1 1HD LYS 1 12.500 0.465 1.938 6 HE3 LYS 1 1HE LYS 1 11.531 2.735 1.152 7 HZ1 LYS 1 3HZ LYS 1 10.219 3.561 2.792 8 HZ2 LYS 1 1HZ LYS 1 11.692 4.231 3.292 9 HZ3 LYS 1 2HZ LYS 1 11.099 2.836 4.041 10 H ARG 2 H ARG 2 7.655 -0.156 2.846 11 HA ARG 2 HA ARG 2 5.781 -0.015 0.587 12 HB3 ARG 2 1HB ARG 2 4.106 0.697 2.183 13 HG3 ARG 2 1HG ARG 2 4.919 -1.805 2.093 14 HD3 ARG 2 1HD ARG 2 6.468 -0.932 4.180 15 HE ARG 2 HE ARG 2 5.036 -0.937 5.977 16 HH11 ARG 2 1HH1 ARG 2 4.478 -3.767 4.027 17 HH12 ARG 2 2HH1 ARG 2 3.435 -4.521 5.187 18 HH21 ARG 2 1HH2 ARG 2 3.665 -1.919 7.512 19 HH22 ARG 2 2HH2 ARG 2 2.974 -3.469 7.168 20 H GLY 3 H GLY 3 4.446 2.296 1.124 21 HA2 GLY 3 1HA GLY 3 4.729 4.641 1.401 22 HA3 GLY 3 2HA GLY 3 6.465 4.423 1.245 23 H ILE 4 H ILE 4 4.001 3.094 -0.898 24 HA ILE 4 HA ILE 4 5.303 4.417 -3.145 25 HB ILE 4 HB ILE 4 2.979 2.511 -3.320 26 HG13 ILE 4 1HG1 ILE 4 5.831 1.982 -2.681 27 HG21 ILE 4 1HG2 ILE 4 4.811 2.181 -5.419 28 HG22 ILE 4 2HG2 ILE 4 3.207 2.906 -5.491 29 HG23 ILE 4 3HG2 ILE 4 4.620 3.920 -5.200 30 HD11 ILE 4 3HD1 ILE 4 3.433 1.330 -1.503 31 HD12 ILE 4 1HD1 ILE 4 3.921 -0.163 -2.304 32 HD13 ILE 4 2HD1 ILE 4 5.003 0.610 -1.147 33 H VAL 5 H VAL 5 1.924 3.905 -2.109 34 HA VAL 5 HA VAL 5 1.248 6.480 -3.370 35 HB VAL 5 HB VAL 5 -0.693 4.278 -2.675 36 HG11 VAL 5 1HG1 VAL 5 -1.396 6.739 -3.036 37 HG12 VAL 5 2HG1 VAL 5 -1.065 6.415 -4.739 38 HG13 VAL 5 3HG1 VAL 5 -2.282 5.469 -3.880 39 HG21 VAL 5 3HG2 VAL 5 -0.647 3.662 -5.048 40 HG22 VAL 5 1HG2 VAL 5 0.657 4.818 -5.318 41 HG23 VAL 5 2HG2 VAL 5 0.922 3.416 -4.282 42 H GLU 6 H GLU 6 0.913 4.522 -0.470 43 HA GLU 6 HA GLU 6 0.276 5.018 1.658 44 HB3 GLU 6 1HB GLU 6 0.936 7.128 2.544 45 HG3 GLU 6 1HG GLU 6 2.931 7.350 0.469 46 H GLN 7 H GLN 7 -1.693 5.178 -0.568 47 HA GLN 7 HA GLN 7 -3.685 6.888 0.769 48 HB3 GLN 7 1HB GLN 7 -4.818 6.937 -1.507 49 HG3 GLN 7 1HG GLN 7 -2.084 8.190 -1.447 50 HE21 GLN 7 2HE2 GLN 7 -5.483 8.774 -2.302 51 HE22 GLN 7 1HE2 GLN 7 -5.146 9.565 -3.802 52 H CYS 8 H CYS 8 -5.716 6.051 1.137 53 HA CYS 8 HA CYS 8 -5.920 3.139 0.884 54 HB3 CYS 8 1HB CYS 8 -6.181 3.999 3.143 55 HG CYS 8 HG CYS 8 -8.315 5.573 4.083 56 H CYS 9 H CYS 9 -6.327 4.567 -1.460 57 HA CYS 9 HA CYS 9 -9.235 4.288 -1.848 58 HB3 CYS 9 1HB CYS 9 -8.433 5.854 -3.943 59 HG CYS 9 HG CYS 9 -9.505 6.993 -0.899 60 H THR 10 H THR 10 -6.031 3.630 -3.070 61 HA THR 10 HA THR 10 -7.125 2.175 -5.362 62 HB THR 10 HB THR 10 -4.918 2.095 -6.256 63 HG1 THR 10 HG1 THR 10 -4.138 2.823 -3.631 64 HG21 THR 10 3HG2 THR 10 -4.555 4.331 -6.673 65 HG22 THR 10 1HG2 THR 10 -4.849 4.803 -4.999 66 HG23 THR 10 2HG2 THR 10 -6.203 4.377 -6.047 67 H SER 11 H SER 11 -5.335 0.210 -5.784 68 HA SER 11 HA SER 11 -6.134 -1.768 -3.894 69 HB3 SER 11 1HB SER 11 -5.239 -3.327 -5.362 70 HG SER 11 HG SER 11 -5.208 -1.991 -7.534 71 H ILE 12 H ILE 12 -5.244 -0.848 -1.943 72 HA ILE 12 HA ILE 12 -2.352 -0.817 -1.671 73 HB ILE 12 HB ILE 12 -3.778 0.923 -0.589 74 HG13 ILE 12 1HG1 ILE 12 -1.670 -0.672 0.653 75 HG21 ILE 12 1HG2 ILE 12 -5.646 -0.479 0.070 76 HG22 ILE 12 2HG2 ILE 12 -4.611 -1.367 1.186 77 HG23 ILE 12 3HG2 ILE 12 -4.967 0.335 1.479 78 HD11 ILE 12 3HD1 ILE 12 -1.766 2.140 1.340 79 HD12 ILE 12 1HD1 ILE 12 -0.517 1.217 0.503 80 HD13 ILE 12 2HD1 ILE 12 -1.891 1.861 -0.397 81 H CYS 13 H CYS 13 -5.082 -2.808 -0.785 82 HA CYS 13 HA CYS 13 -4.025 -4.370 1.230 83 HB3 CYS 13 1HB CYS 13 -5.535 -5.929 -0.731 84 HG CYS 13 HG CYS 13 -5.392 -5.637 2.512 85 H SER 14 H SER 14 -3.304 -4.386 -2.174 86 HA SER 14 HA SER 14 -2.167 -6.908 -2.468 87 HB3 SER 14 1HB SER 14 -1.552 -4.271 -3.803 88 HG SER 14 HG SER 14 0.038 -5.183 -4.819 89 H LEU 15 H LEU 15 -0.999 -4.115 -0.804 90 HA LEU 15 HA LEU 15 1.575 -5.475 -0.341 91 HB3 LEU 15 1HB LEU 15 1.511 -3.210 -1.575 92 HG LEU 15 HG LEU 15 0.109 -2.192 0.454 93 HD11 LEU 15 1HD1 LEU 15 2.951 -2.168 1.329 94 HD12 LEU 15 2HD1 LEU 15 1.476 -2.352 2.278 95 HD13 LEU 15 3HD1 LEU 15 1.945 -0.762 1.677 96 HD21 LEU 15 3HD2 LEU 15 2.073 -1.031 -1.443 97 HD22 LEU 15 1HD2 LEU 15 1.434 0.019 -0.178 98 HD23 LEU 15 2HD2 LEU 15 0.333 -0.770 -1.308 99 H TYR 16 H TYR 16 -1.184 -3.894 1.064 100 HA TYR 16 HA TYR 16 -0.265 -3.485 3.669 101 HB3 TYR 16 1HB TYR 16 -3.030 -4.349 3.631 102 HD1 TYR 16 HD1 TYR 16 -1.235 -3.306 5.734 103 HD2 TYR 16 HD2 TYR 16 -3.724 -1.240 2.970 104 HE1 TYR 16 HE1 TYR 16 -1.395 -1.417 7.300 105 HE2 TYR 16 HE2 TYR 16 -3.889 0.656 4.528 106 HH TYR 16 HH TYR 16 -1.862 1.062 7.152 107 H GLN 17 H GLN 17 -1.539 -6.365 2.098 108 HA GLN 17 HA GLN 17 -1.671 -8.543 2.743 109 HB3 GLN 17 1HB GLN 17 0.179 -9.206 4.452 110 HG3 GLN 17 1HG GLN 17 2.001 -8.716 2.691 111 HE21 GLN 17 2HE2 GLN 17 1.085 -10.869 3.932 112 HE22 GLN 17 1HE2 GLN 17 0.585 -12.084 2.810 Start of MODEL 4 1 H1 LYS 1 H LYS 1 10.602 -1.123 5.924 2 HA LYS 1 HA LYS 1 8.383 -0.606 5.833 3 HB3 LYS 1 1HB LYS 1 8.893 2.281 5.467 4 HG3 LYS 1 1HG LYS 1 6.999 0.671 6.791 5 HD3 LYS 1 1HD LYS 1 7.956 2.643 8.779 6 HE3 LYS 1 1HE LYS 1 7.258 -0.044 9.648 7 HZ1 LYS 1 3HZ LYS 1 6.442 2.715 10.227 8 HZ2 LYS 1 1HZ LYS 1 7.043 1.529 11.273 9 HZ3 LYS 1 2HZ LYS 1 5.442 1.447 10.732 10 H ARG 2 H ARG 2 6.725 0.937 4.587 11 HA ARG 2 HA ARG 2 7.350 0.583 1.739 12 HB3 ARG 2 1HB ARG 2 4.965 0.470 1.353 13 HG3 ARG 2 1HG ARG 2 6.248 -1.528 2.488 14 HD3 ARG 2 1HD ARG 2 5.252 -0.328 4.744 15 HE ARG 2 HE ARG 2 3.065 -1.030 4.825 16 HH11 ARG 2 1HH1 ARG 2 5.110 -3.677 3.857 17 HH12 ARG 2 2HH1 ARG 2 3.860 -4.868 4.005 18 HH21 ARG 2 1HH2 ARG 2 1.412 -2.588 5.022 19 HH22 ARG 2 2HH2 ARG 2 1.756 -4.247 4.666 20 H GLY 3 H GLY 3 5.479 2.179 0.569 21 HA2 GLY 3 1HA GLY 3 4.845 4.657 1.250 22 HA3 GLY 3 2HA GLY 3 6.589 4.824 1.113 23 H ILE 4 H ILE 4 4.422 2.862 -0.882 24 HA ILE 4 HA ILE 4 5.525 4.111 -3.262 25 HB ILE 4 HB ILE 4 3.427 1.952 -3.187 26 HG13 ILE 4 1HG1 ILE 4 6.332 1.826 -2.597 27 HG21 ILE 4 1HG2 ILE 4 4.744 3.376 -5.257 28 HG22 ILE 4 2HG2 ILE 4 5.298 1.703 -5.306 29 HG23 ILE 4 3HG2 ILE 4 3.574 2.062 -5.397 30 HD11 ILE 4 3HD1 ILE 4 4.055 0.993 -1.300 31 HD12 ILE 4 1HD1 ILE 4 4.711 -0.494 -1.983 32 HD13 ILE 4 2HD1 ILE 4 5.708 0.507 -0.927 33 H VAL 5 H VAL 5 2.215 3.321 -2.176 34 HA VAL 5 HA VAL 5 1.248 5.638 -3.708 35 HB VAL 5 HB VAL 5 -0.429 3.388 -2.602 36 HG11 VAL 5 1HG1 VAL 5 -1.143 5.060 -4.962 37 HG12 VAL 5 2HG1 VAL 5 -2.189 4.262 -3.787 38 HG13 VAL 5 3HG1 VAL 5 -1.331 5.739 -3.345 39 HG21 VAL 5 3HG2 VAL 5 -0.400 2.422 -4.849 40 HG22 VAL 5 1HG2 VAL 5 0.748 3.658 -5.368 41 HG23 VAL 5 2HG2 VAL 5 1.220 2.470 -4.153 42 H GLU 6 H GLU 6 0.942 4.008 -0.573 43 HA GLU 6 HA GLU 6 0.354 4.767 1.490 44 HB3 GLU 6 1HB GLU 6 0.925 6.996 2.095 45 HG3 GLU 6 1HG GLU 6 2.891 7.067 -0.011 46 H GLN 7 H GLN 7 -1.570 4.739 -0.892 47 HA GLN 7 HA GLN 7 -3.683 6.355 0.376 48 HB3 GLN 7 1HB GLN 7 -4.742 6.477 -1.874 49 HG3 GLN 7 1HG GLN 7 -1.960 7.504 -2.208 50 HE21 GLN 7 2HE2 GLN 7 -3.519 7.049 -4.309 51 HE22 GLN 7 1HE2 GLN 7 -4.236 8.509 -4.891 52 H CYS 8 H CYS 8 -5.280 5.217 1.238 53 HA CYS 8 HA CYS 8 -5.541 2.390 0.555 54 HB3 CYS 8 1HB CYS 8 -5.389 2.942 2.924 55 HG CYS 8 HG CYS 8 -8.021 4.102 4.037 56 H CYS 9 H CYS 9 -6.407 4.209 -1.411 57 HA CYS 9 HA CYS 9 -9.322 3.786 -1.336 58 HB3 CYS 9 1HB CYS 9 -9.080 5.749 -3.171 59 HG CYS 9 HG CYS 9 -9.040 6.854 0.027 60 H THR 10 H THR 10 -6.369 3.562 -3.174 61 HA THR 10 HA THR 10 -7.682 2.715 -5.600 62 HB THR 10 HB THR 10 -4.754 2.678 -4.843 63 HG1 THR 10 HG1 THR 10 -6.053 4.425 -6.663 64 HG21 THR 10 3HG2 THR 10 -6.194 2.016 -7.394 65 HG22 THR 10 1HG2 THR 10 -4.954 1.087 -6.554 66 HG23 THR 10 2HG2 THR 10 -4.521 2.573 -7.400 67 H SER 11 H SER 11 -5.094 1.072 -3.793 68 HA SER 11 HA SER 11 -6.579 -1.273 -3.253 69 HB3 SER 11 1HB SER 11 -4.541 -1.975 -5.279 70 HG SER 11 HG SER 11 -6.438 -3.317 -5.891 71 H ILE 12 H ILE 12 -4.937 0.317 -1.728 72 HA ILE 12 HA ILE 12 -2.268 -0.335 -1.499 73 HB ILE 12 HB ILE 12 -3.583 1.370 -0.140 74 HG13 ILE 12 1HG1 ILE 12 -1.207 -0.079 0.427 75 HG21 ILE 12 1HG2 ILE 12 -5.281 -0.226 0.682 76 HG22 ILE 12 2HG2 ILE 12 -4.036 -1.006 1.658 77 HG23 ILE 12 3HG2 ILE 12 -4.492 0.665 1.983 78 HD11 ILE 12 3HD1 ILE 12 -2.110 2.590 1.482 79 HD12 ILE 12 1HD1 ILE 12 -0.459 1.973 1.492 80 HD13 ILE 12 2HD1 ILE 12 -1.266 2.308 -0.040 81 H CYS 13 H CYS 13 -5.063 -2.219 -0.624 82 HA CYS 13 HA CYS 13 -4.000 -4.029 1.177 83 HB3 CYS 13 1HB CYS 13 -5.669 -5.556 -0.462 84 HG CYS 13 HG CYS 13 -7.132 -3.619 1.892 85 H SER 14 H SER 14 -3.475 -3.748 -2.247 86 HA SER 14 HA SER 14 -2.554 -6.309 -2.850 87 HB3 SER 14 1HB SER 14 -1.217 -5.136 -4.658 88 HG SER 14 HG SER 14 -3.089 -4.447 -5.731 89 H LEU 15 H LEU 15 -1.093 -3.778 -1.016 90 HA LEU 15 HA LEU 15 1.407 -5.331 -0.869 91 HB3 LEU 15 1HB LEU 15 1.424 -2.957 -1.873 92 HG LEU 15 HG LEU 15 0.214 -2.058 0.327 93 HD11 LEU 15 1HD1 LEU 15 2.582 -0.928 1.302 94 HD12 LEU 15 2HD1 LEU 15 2.882 -2.663 1.193 95 HD13 LEU 15 3HD1 LEU 15 1.511 -2.061 2.125 96 HD21 LEU 15 3HD2 LEU 15 2.372 -0.647 -1.236 97 HD22 LEU 15 1HD2 LEU 15 1.199 0.155 -0.191 98 HD23 LEU 15 2HD2 LEU 15 0.652 -0.718 -1.623 99 H TYR 16 H TYR 16 -1.140 -3.729 0.874 100 HA TYR 16 HA TYR 16 -0.049 -3.617 3.432 101 HB3 TYR 16 1HB TYR 16 -2.891 -4.399 3.293 102 HD1 TYR 16 HD2 TYR 16 -1.082 -4.107 5.615 103 HD2 TYR 16 HD1 TYR 16 -3.385 -1.196 3.538 104 HE1 TYR 16 HE2 TYR 16 -1.167 -2.730 7.650 105 HE2 TYR 16 HE1 TYR 16 -3.476 0.190 5.567 106 HH TYR 16 HH TYR 16 -1.985 0.445 7.689 107 H GLN 17 H GLN 17 -1.711 -6.274 1.785 108 HA GLN 17 HA GLN 17 -0.600 -8.108 3.790 109 HB3 GLN 17 1HB GLN 17 -2.676 -9.395 3.821 110 HG3 GLN 17 1HG GLN 17 -4.163 -7.112 4.419 111 HE21 GLN 17 2HE2 GLN 17 -5.303 -8.298 5.800 112 HE22 GLN 17 1HE2 GLN 17 -4.663 -9.121 7.176 Start of MODEL 5 1 H1 LYS 1 H LYS 1 9.563 -3.224 0.962 2 HA LYS 1 HA LYS 1 8.895 -2.292 3.124 3 HB3 LYS 1 1HB LYS 1 10.925 -1.032 3.501 4 HG3 LYS 1 1HG LYS 1 9.996 0.751 1.257 5 HD3 LYS 1 1HD LYS 1 12.394 1.119 3.046 6 HE3 LYS 1 1HE LYS 1 11.551 3.501 1.809 7 HZ1 LYS 1 3HZ LYS 1 13.867 1.725 1.662 8 HZ2 LYS 1 1HZ LYS 1 13.784 3.365 2.073 9 HZ3 LYS 1 2HZ LYS 1 13.706 2.895 0.449 10 H ARG 2 H ARG 2 7.572 -0.023 3.338 11 HA ARG 2 HA ARG 2 5.857 0.013 0.952 12 HB3 ARG 2 1HB ARG 2 4.073 0.772 2.400 13 HG3 ARG 2 1HG ARG 2 4.905 -1.724 2.462 14 HD3 ARG 2 1HD ARG 2 6.302 -0.758 4.616 15 HE ARG 2 HE ARG 2 4.748 -0.708 6.309 16 HH11 ARG 2 1HH1 ARG 2 4.343 -3.614 4.434 17 HH12 ARG 2 2HH1 ARG 2 3.229 -4.333 5.548 18 HH21 ARG 2 1HH2 ARG 2 3.281 -1.644 7.783 19 HH22 ARG 2 2HH2 ARG 2 2.623 -3.211 7.453 20 H GLY 3 H GLY 3 4.474 2.330 1.302 21 HA2 GLY 3 1HA GLY 3 4.723 4.688 1.506 22 HA3 GLY 3 2HA GLY 3 6.467 4.477 1.475 23 H ILE 4 H ILE 4 4.139 3.065 -0.768 24 HA ILE 4 HA ILE 4 5.581 4.316 -2.974 25 HB ILE 4 HB ILE 4 3.306 2.366 -3.245 26 HG13 ILE 4 1HG1 ILE 4 6.105 1.902 -2.363 27 HG21 ILE 4 1HG2 ILE 4 3.704 2.680 -5.407 28 HG22 ILE 4 2HG2 ILE 4 5.079 3.721 -5.042 29 HG23 ILE 4 3HG2 ILE 4 5.305 1.978 -5.177 30 HD11 ILE 4 3HD1 ILE 4 4.189 -0.248 -2.038 31 HD12 ILE 4 1HD1 ILE 4 5.176 0.585 -0.837 32 HD13 ILE 4 2HD1 ILE 4 3.632 1.273 -1.341 33 H VAL 5 H VAL 5 2.151 3.778 -2.139 34 HA VAL 5 HA VAL 5 1.526 6.318 -3.497 35 HB VAL 5 HB VAL 5 -0.421 4.069 -3.005 36 HG11 VAL 5 1HG1 VAL 5 -1.836 5.201 -4.540 37 HG12 VAL 5 2HG1 VAL 5 -1.259 6.412 -3.394 38 HG13 VAL 5 3HG1 VAL 5 -0.550 6.313 -5.008 39 HG21 VAL 5 3HG2 VAL 5 1.184 4.631 -5.498 40 HG22 VAL 5 1HG2 VAL 5 1.379 3.244 -4.428 41 HG23 VAL 5 2HG2 VAL 5 -0.110 3.441 -5.353 42 H GLU 6 H GLU 6 1.129 4.408 -0.606 43 HA GLU 6 HA GLU 6 0.259 4.861 1.449 44 HB3 GLU 6 1HB GLU 6 0.669 7.050 2.338 45 HG3 GLU 6 1HG GLU 6 2.872 7.310 0.491 46 H GLN 7 H GLN 7 -1.548 4.820 -0.888 47 HA GLN 7 HA GLN 7 -3.740 6.440 0.234 48 HB3 GLN 7 1HB GLN 7 -4.702 6.266 -2.139 49 HG3 GLN 7 1HG GLN 7 -2.920 7.980 -3.028 50 HE21 GLN 7 2HE2 GLN 7 -5.119 8.578 -3.460 51 HE22 GLN 7 1HE2 GLN 7 -5.955 9.632 -2.377 52 H CYS 8 H CYS 8 -5.323 5.290 1.105 53 HA CYS 8 HA CYS 8 -5.521 2.442 0.496 54 HB3 CYS 8 1HB CYS 8 -5.426 3.055 2.851 55 HG CYS 8 HG CYS 8 -8.276 4.220 3.642 56 H CYS 9 H CYS 9 -6.375 4.185 -1.538 57 HA CYS 9 HA CYS 9 -9.285 3.720 -1.506 58 HB3 CYS 9 1HB CYS 9 -7.727 5.950 -2.822 59 HG CYS 9 HG CYS 9 -10.738 6.819 -3.090 60 H THR 10 H THR 10 -6.293 3.490 -3.283 61 HA THR 10 HA THR 10 -7.544 2.551 -5.707 62 HB THR 10 HB THR 10 -5.069 1.937 -6.249 63 HG1 THR 10 HG1 THR 10 -3.564 2.944 -4.959 64 HG21 THR 10 3HG2 THR 10 -4.623 4.222 -6.940 65 HG22 THR 10 1HG2 THR 10 -5.851 4.825 -5.827 66 HG23 THR 10 2HG2 THR 10 -6.322 3.838 -7.211 67 H SER 11 H SER 11 -4.964 0.988 -3.825 68 HA SER 11 HA SER 11 -6.455 -1.368 -3.274 69 HB3 SER 11 1HB SER 11 -4.857 -2.802 -4.781 70 HG SER 11 HG SER 11 -7.258 -2.250 -4.997 71 H ILE 12 H ILE 12 -5.012 0.213 -1.624 72 HA ILE 12 HA ILE 12 -2.330 -0.300 -1.223 73 HB ILE 12 HB ILE 12 -3.803 1.315 0.066 74 HG13 ILE 12 1HG1 ILE 12 -1.430 -0.062 0.801 75 HG21 ILE 12 1HG2 ILE 12 -4.321 -1.120 1.766 76 HG22 ILE 12 2HG2 ILE 12 -4.847 0.528 2.100 77 HG23 ILE 12 3HG2 ILE 12 -5.507 -0.346 0.717 78 HD11 ILE 12 3HD1 ILE 12 -1.549 2.335 0.374 79 HD12 ILE 12 1HD1 ILE 12 -2.510 2.548 1.837 80 HD13 ILE 12 2HD1 ILE 12 -0.842 1.989 1.953 81 H CYS 13 H CYS 13 -5.077 -2.339 -0.572 82 HA CYS 13 HA CYS 13 -3.992 -4.134 1.254 83 HB3 CYS 13 1HB CYS 13 -6.352 -4.163 0.657 84 HG CYS 13 HG CYS 13 -7.216 -5.646 -1.747 85 H SER 14 H SER 14 -3.368 -3.731 -2.128 86 HA SER 14 HA SER 14 -2.366 -6.258 -2.777 87 HB3 SER 14 1HB SER 14 -2.746 -3.985 -4.177 88 HG SER 14 HG SER 14 -0.009 -4.130 -4.470 89 H LEU 15 H LEU 15 -1.037 -3.732 -0.843 90 HA LEU 15 HA LEU 15 1.515 -5.197 -0.685 91 HB3 LEU 15 1HB LEU 15 1.452 -2.787 -1.613 92 HG LEU 15 HG LEU 15 0.194 -2.014 0.608 93 HD11 LEU 15 1HD1 LEU 15 2.148 -0.805 1.896 94 HD12 LEU 15 2HD1 LEU 15 3.074 -2.190 1.320 95 HD13 LEU 15 3HD1 LEU 15 1.643 -2.440 2.320 96 HD21 LEU 15 3HD2 LEU 15 0.825 -0.691 -1.434 97 HD22 LEU 15 1HD2 LEU 15 2.355 -0.326 -0.634 98 HD23 LEU 15 2HD2 LEU 15 0.836 0.210 0.083 99 H TYR 16 H TYR 16 -1.126 -3.738 1.046 100 HA TYR 16 HA TYR 16 -0.098 -3.666 3.631 101 HB3 TYR 16 1HB TYR 16 -2.885 -4.548 3.510 102 HD1 TYR 16 HD2 TYR 16 -1.368 -4.160 5.873 103 HD2 TYR 16 HD1 TYR 16 -3.246 -1.210 3.451 104 HE1 TYR 16 HE2 TYR 16 -1.500 -2.658 7.816 105 HE2 TYR 16 HE1 TYR 16 -3.383 0.302 5.387 106 HH TYR 16 HH TYR 16 -2.836 0.618 7.518 107 H GLN 17 H GLN 17 -1.489 -6.341 1.807 108 HA GLN 17 HA GLN 17 -1.604 -8.187 3.944 109 HB3 GLN 17 1HB GLN 17 -2.818 -8.426 1.778 110 HG3 GLN 17 1HG GLN 17 -0.164 -9.358 0.709 111 HE21 GLN 17 2HE2 GLN 17 -1.770 -11.306 0.559 112 HE22 GLN 17 1HE2 GLN 17 -2.623 -11.413 -0.940 Start of MODEL 6 1 H1 LYS 1 H LYS 1 8.913 -3.291 0.561 2 HA LYS 1 HA LYS 1 8.787 -2.218 3.050 3 HB3 LYS 1 1HB LYS 1 9.958 0.077 1.696 4 HG3 LYS 1 1HG LYS 1 9.484 -0.391 4.223 5 HD3 LYS 1 1HD LYS 1 12.210 -0.846 4.798 6 HE3 LYS 1 1HE LYS 1 9.637 -2.300 5.268 7 HZ1 LYS 1 3HZ LYS 1 12.309 -3.370 5.579 8 HZ2 LYS 1 1HZ LYS 1 10.822 -4.173 5.488 9 HZ3 LYS 1 2HZ LYS 1 11.329 -3.496 6.953 10 H ARG 2 H ARG 2 7.523 -0.122 3.152 11 HA ARG 2 HA ARG 2 5.681 -0.045 0.863 12 HB3 ARG 2 1HB ARG 2 4.019 0.824 2.397 13 HG3 ARG 2 1HG ARG 2 4.737 -1.709 2.456 14 HD3 ARG 2 1HD ARG 2 6.295 -0.777 4.512 15 HE ARG 2 HE ARG 2 4.841 -0.625 6.286 16 HH11 ARG 2 1HH1 ARG 2 4.196 -3.538 4.491 17 HH12 ARG 2 2HH1 ARG 2 3.111 -4.183 5.677 18 HH21 ARG 2 1HH2 ARG 2 3.415 -1.465 7.855 19 HH22 ARG 2 2HH2 ARG 2 2.666 -3.004 7.590 20 H GLY 3 H GLY 3 4.426 2.340 1.248 21 HA2 GLY 3 1HA GLY 3 4.790 4.687 1.389 22 HA3 GLY 3 2HA GLY 3 6.519 4.396 1.264 23 H ILE 4 H ILE 4 3.990 3.069 -0.814 24 HA ILE 4 HA ILE 4 5.366 4.211 -3.122 25 HB ILE 4 HB ILE 4 2.996 2.363 -3.237 26 HG13 ILE 4 1HG1 ILE 4 5.812 1.782 -2.482 27 HG21 ILE 4 1HG2 ILE 4 4.890 1.848 -5.249 28 HG22 ILE 4 2HG2 ILE 4 3.307 2.602 -5.421 29 HG23 ILE 4 3HG2 ILE 4 4.733 3.601 -5.146 30 HD11 ILE 4 3HD1 ILE 4 3.815 -0.265 -2.011 31 HD12 ILE 4 1HD1 ILE 4 4.899 0.546 -0.881 32 HD13 ILE 4 2HD1 ILE 4 3.366 1.296 -1.323 33 H VAL 5 H VAL 5 1.970 3.838 -2.080 34 HA VAL 5 HA VAL 5 1.390 6.406 -3.408 35 HB VAL 5 HB VAL 5 -0.630 4.225 -2.908 36 HG11 VAL 5 1HG1 VAL 5 -1.987 5.428 -4.489 37 HG12 VAL 5 2HG1 VAL 5 -1.445 6.547 -3.237 38 HG13 VAL 5 3HG1 VAL 5 -0.672 6.553 -4.824 39 HG21 VAL 5 3HG2 VAL 5 0.951 4.745 -5.425 40 HG22 VAL 5 1HG2 VAL 5 1.106 3.339 -4.371 41 HG23 VAL 5 2HG2 VAL 5 -0.388 3.609 -5.267 42 H GLU 6 H GLU 6 0.980 4.440 -0.552 43 HA GLU 6 HA GLU 6 0.231 4.897 1.546 44 HB3 GLU 6 1HB GLU 6 0.649 7.090 2.428 45 HG3 GLU 6 1HG GLU 6 2.793 7.401 0.541 46 H GLN 7 H GLN 7 -1.637 4.952 -0.802 47 HA GLN 7 HA GLN 7 -3.823 6.459 0.478 48 HB3 GLN 7 1HB GLN 7 -4.827 6.405 -1.901 49 HG3 GLN 7 1HG GLN 7 -2.573 8.137 -2.296 50 HE21 GLN 7 2HE2 GLN 7 -4.110 8.428 -4.035 51 HE22 GLN 7 1HE2 GLN 7 -5.457 9.487 -3.808 52 H CYS 8 H CYS 8 -5.542 5.323 1.116 53 HA CYS 8 HA CYS 8 -5.619 2.471 0.490 54 HB3 CYS 8 1HB CYS 8 -7.083 2.237 2.375 55 HG CYS 8 HG CYS 8 -5.407 2.397 4.321 56 H CYS 9 H CYS 9 -6.336 4.221 -1.602 57 HA CYS 9 HA CYS 9 -9.222 3.676 -1.829 58 HB3 CYS 9 1HB CYS 9 -7.665 5.924 -3.124 59 HG CYS 9 HG CYS 9 -9.735 6.970 -4.388 60 H THR 10 H THR 10 -6.081 3.547 -3.336 61 HA THR 10 HA THR 10 -7.073 2.622 -5.878 62 HB THR 10 HB THR 10 -4.564 2.054 -6.207 63 HG1 THR 10 HG1 THR 10 -4.270 3.863 -4.040 64 HG21 THR 10 3HG2 THR 10 -5.779 4.775 -5.934 65 HG22 THR 10 1HG2 THR 10 -5.315 3.899 -7.392 66 HG23 THR 10 2HG2 THR 10 -4.076 4.610 -6.359 67 H SER 11 H SER 11 -4.674 1.052 -3.777 68 HA SER 11 HA SER 11 -6.186 -1.326 -3.407 69 HB3 SER 11 1HB SER 11 -4.433 -2.720 -4.778 70 HG SER 11 HG SER 11 -6.219 -1.372 -6.448 71 H ILE 12 H ILE 12 -4.928 0.230 -1.598 72 HA ILE 12 HA ILE 12 -2.278 -0.320 -0.970 73 HB ILE 12 HB ILE 12 -3.820 1.370 0.141 74 HG13 ILE 12 1HG1 ILE 12 -1.546 -0.035 1.104 75 HG21 ILE 12 1HG2 ILE 12 -5.048 0.668 2.098 76 HG22 ILE 12 2HG2 ILE 12 -5.603 -0.246 0.695 77 HG23 ILE 12 3HG2 ILE 12 -4.524 -0.999 1.867 78 HD11 ILE 12 3HD1 ILE 12 -2.650 2.631 1.959 79 HD12 ILE 12 1HD1 ILE 12 -1.015 2.042 2.255 80 HD13 ILE 12 2HD1 ILE 12 -1.556 2.345 0.605 81 H CYS 13 H CYS 13 -5.130 -2.265 -0.555 82 HA CYS 13 HA CYS 13 -4.139 -4.062 1.382 83 HB3 CYS 13 1HB CYS 13 -5.913 -5.506 -0.227 84 HG CYS 13 HG CYS 13 -6.936 -6.012 2.067 85 H SER 14 H SER 14 -3.316 -3.593 -1.868 86 HA SER 14 HA SER 14 -2.556 -6.303 -2.457 87 HB3 SER 14 1HB SER 14 -1.499 -5.289 -4.480 88 HG SER 14 HG SER 14 -3.465 -5.512 -5.164 89 H LEU 15 H LEU 15 -1.186 -3.758 -0.697 90 HA LEU 15 HA LEU 15 1.482 -4.999 -0.865 91 HB3 LEU 15 1HB LEU 15 1.104 -2.549 -1.612 92 HG LEU 15 HG LEU 15 0.042 -2.038 0.779 93 HD11 LEU 15 1HD1 LEU 15 1.538 -2.130 2.419 94 HD12 LEU 15 2HD1 LEU 15 2.299 -0.713 1.698 95 HD13 LEU 15 3HD1 LEU 15 2.873 -2.328 1.284 96 HD21 LEU 15 3HD2 LEU 15 1.818 -0.245 -0.863 97 HD22 LEU 15 1HD2 LEU 15 0.771 0.330 0.434 98 HD23 LEU 15 2HD2 LEU 15 0.070 -0.441 -0.988 99 H TYR 16 H TYR 16 -1.139 -4.056 1.170 100 HA TYR 16 HA TYR 16 0.019 -3.872 3.666 101 HB3 TYR 16 1HB TYR 16 -2.315 -5.273 4.160 102 HD1 TYR 16 HD1 TYR 16 -0.840 -3.426 5.719 103 HD2 TYR 16 HD2 TYR 16 -3.919 -2.603 2.899 104 HE1 TYR 16 HE1 TYR 16 -1.339 -1.320 6.887 105 HE2 TYR 16 HE2 TYR 16 -4.427 -0.495 4.060 106 HH TYR 16 HH TYR 16 -3.732 0.957 5.629 107 H GLN 17 H GLN 17 -0.654 -6.729 1.748 108 HA GLN 17 HA GLN 17 1.008 -8.297 3.560 109 HB3 GLN 17 1HB GLN 17 -0.555 -10.074 3.817 110 HG3 GLN 17 1HG GLN 17 -2.180 -7.566 4.150 111 HE21 GLN 17 2HE2 GLN 17 -1.353 -10.161 6.357 112 HE22 GLN 17 1HE2 GLN 17 -2.965 -10.742 6.578 Start of MODEL 7 1 H1 LYS 1 H LYS 1 11.081 -2.346 3.778 2 HA LYS 1 HA LYS 1 8.619 -1.597 4.615 3 HB3 LYS 1 1HB LYS 1 10.656 -0.322 5.097 4 HG3 LYS 1 1HG LYS 1 10.522 0.324 2.194 5 HD3 LYS 1 1HD LYS 1 12.058 2.106 4.030 6 HE3 LYS 1 1HE LYS 1 12.280 2.012 1.486 7 HZ1 LYS 1 3HZ LYS 1 9.543 2.440 1.628 8 HZ2 LYS 1 1HZ LYS 1 10.514 2.420 0.241 9 HZ3 LYS 1 2HZ LYS 1 10.214 3.878 1.043 10 H ARG 2 H ARG 2 7.568 0.604 3.614 11 HA ARG 2 HA ARG 2 7.061 0.184 0.761 12 HB3 ARG 2 1HB ARG 2 5.292 -1.062 1.789 13 HG3 ARG 2 1HG ARG 2 3.621 0.348 3.226 14 HD3 ARG 2 1HD ARG 2 5.470 -0.244 5.195 15 HE ARG 2 HE ARG 2 3.216 -1.633 4.068 16 HH11 ARG 2 1HH1 ARG 2 5.779 -1.751 6.420 17 HH12 ARG 2 2HH1 ARG 2 4.962 -2.883 7.446 18 HH21 ARG 2 1HH2 ARG 2 2.129 -3.122 5.411 19 HH22 ARG 2 2HH2 ARG 2 2.885 -3.661 6.872 20 H GLY 3 H GLY 3 5.207 2.011 0.216 21 HA2 GLY 3 1HA GLY 3 4.802 4.388 1.200 22 HA3 GLY 3 2HA GLY 3 6.540 4.515 0.978 23 H ILE 4 H ILE 4 4.178 2.931 -1.129 24 HA ILE 4 HA ILE 4 5.194 4.468 -3.375 25 HB ILE 4 HB ILE 4 3.020 2.386 -3.472 26 HG13 ILE 4 1HG1 ILE 4 5.949 2.089 -3.095 27 HG21 ILE 4 1HG2 ILE 4 4.311 4.038 -5.403 28 HG22 ILE 4 2HG2 ILE 4 4.719 2.354 -5.727 29 HG23 ILE 4 3HG2 ILE 4 3.029 2.850 -5.640 30 HD11 ILE 4 3HD1 ILE 4 3.722 1.153 -1.781 31 HD12 ILE 4 1HD1 ILE 4 4.278 -0.244 -2.703 32 HD13 ILE 4 2HD1 ILE 4 5.374 0.568 -1.586 33 H VAL 5 H VAL 5 1.918 3.624 -2.232 34 HA VAL 5 HA VAL 5 0.953 6.160 -3.363 35 HB VAL 5 HB VAL 5 -0.739 3.842 -2.437 36 HG11 VAL 5 1HG1 VAL 5 -1.626 6.264 -2.776 37 HG12 VAL 5 2HG1 VAL 5 -1.502 5.873 -4.492 38 HG13 VAL 5 3HG1 VAL 5 -2.530 4.902 -3.437 39 HG21 VAL 5 3HG2 VAL 5 0.279 4.426 -5.218 40 HG22 VAL 5 1HG2 VAL 5 0.757 3.069 -4.198 41 HG23 VAL 5 2HG2 VAL 5 -0.898 3.183 -4.794 42 H GLU 6 H GLU 6 0.920 4.190 -0.431 43 HA GLU 6 HA GLU 6 0.456 4.680 1.742 44 HB3 GLU 6 1HB GLU 6 1.168 6.790 2.577 45 HG3 GLU 6 1HG GLU 6 2.968 7.073 0.342 46 H GLN 7 H GLN 7 -1.678 4.836 -0.339 47 HA GLN 7 HA GLN 7 -3.587 6.499 1.169 48 HB3 GLN 7 1HB GLN 7 -4.882 6.638 -0.979 49 HG3 GLN 7 1HG GLN 7 -2.163 7.731 -1.529 50 HE21 GLN 7 2HE2 GLN 7 -2.741 8.222 -3.596 51 HE22 GLN 7 1HE2 GLN 7 -3.993 9.344 -3.997 52 H CYS 8 H CYS 8 -5.873 5.724 0.987 53 HA CYS 8 HA CYS 8 -5.960 2.779 0.957 54 HB3 CYS 8 1HB CYS 8 -6.197 3.427 3.227 55 HG CYS 8 HG CYS 8 -8.758 5.576 2.563 56 H CYS 9 H CYS 9 -6.459 4.396 -1.312 57 HA CYS 9 HA CYS 9 -9.358 3.988 -1.654 58 HB3 CYS 9 1HB CYS 9 -8.435 5.769 -3.646 59 HG CYS 9 HG CYS 9 -10.844 6.596 -3.249 60 H THR 10 H THR 10 -6.158 3.564 -2.967 61 HA THR 10 HA THR 10 -7.216 2.279 -5.372 62 HB THR 10 HB THR 10 -5.280 3.911 -5.484 63 HG1 THR 10 HG1 THR 10 -5.139 2.834 -7.299 64 HG21 THR 10 3HG2 THR 10 -3.193 3.394 -4.664 65 HG22 THR 10 1HG2 THR 10 -3.505 1.659 -4.661 66 HG23 THR 10 2HG2 THR 10 -4.212 2.684 -3.412 67 H SER 11 H SER 11 -5.379 0.394 -5.952 68 HA SER 11 HA SER 11 -6.115 -1.733 -4.173 69 HB3 SER 11 1HB SER 11 -5.092 -3.201 -5.762 70 HG SER 11 HG SER 11 -6.432 -2.726 -7.317 71 H ILE 12 H ILE 12 -4.924 -0.394 -2.405 72 HA ILE 12 HA ILE 12 -2.058 -0.830 -2.336 73 HB ILE 12 HB ILE 12 -3.183 1.248 -1.424 74 HG13 ILE 12 1HG1 ILE 12 -0.978 -0.280 -0.430 75 HG21 ILE 12 1HG2 ILE 12 -5.018 0.022 -0.282 76 HG22 ILE 12 2HG2 ILE 12 -3.842 -0.554 0.899 77 HG23 ILE 12 3HG2 ILE 12 -4.178 1.171 0.758 78 HD11 ILE 12 3HD1 ILE 12 0.149 1.654 -0.567 79 HD12 ILE 12 1HD1 ILE 12 -1.277 2.181 -1.462 80 HD13 ILE 12 2HD1 ILE 12 -1.113 2.575 0.250 81 H CYS 13 H CYS 13 -4.939 -2.326 -1.156 82 HA CYS 13 HA CYS 13 -4.079 -3.682 1.086 83 HB3 CYS 13 1HB CYS 13 -5.697 -5.535 0.164 84 HG CYS 13 HG CYS 13 -6.776 -4.282 2.254 85 H SER 14 H SER 14 -3.317 -4.267 -2.261 86 HA SER 14 HA SER 14 -2.429 -6.899 -2.159 87 HB3 SER 14 1HB SER 14 -0.936 -6.243 -4.081 88 HG SER 14 HG SER 14 -2.799 -6.653 -4.980 89 H LEU 15 H LEU 15 -1.005 -4.020 -0.880 90 HA LEU 15 HA LEU 15 1.407 -5.546 -0.147 91 HB3 LEU 15 1HB LEU 15 1.582 -3.471 -1.677 92 HG LEU 15 HG LEU 15 0.291 -2.084 0.247 93 HD11 LEU 15 1HD1 LEU 15 3.110 -1.241 0.721 94 HD12 LEU 15 2HD1 LEU 15 2.437 -2.573 1.662 95 HD13 LEU 15 3HD1 LEU 15 1.672 -0.983 1.711 96 HD21 LEU 15 3HD2 LEU 15 0.871 -1.386 -2.067 97 HD22 LEU 15 1HD2 LEU 15 2.477 -0.944 -1.488 98 HD23 LEU 15 2HD2 LEU 15 1.055 -0.101 -0.870 99 H TYR 16 H TYR 16 -1.239 -3.596 0.949 100 HA TYR 16 HA TYR 16 -0.253 -3.031 3.551 101 HB3 TYR 16 1HB TYR 16 -3.041 -3.081 3.722 102 HD1 TYR 16 HD2 TYR 16 -0.182 -1.071 2.455 103 HD2 TYR 16 HD1 TYR 16 -3.807 -1.085 4.681 104 HE1 TYR 16 HE2 TYR 16 0.272 1.230 3.196 105 HE2 TYR 16 HE1 TYR 16 -3.365 1.216 5.427 106 HH TYR 16 HH TYR 16 -0.328 2.757 4.935 107 H GLN 17 H GLN 17 -2.100 -5.677 2.157 108 HA GLN 17 HA GLN 17 -2.716 -7.715 2.957 109 HB3 GLN 17 1HB GLN 17 -1.229 -8.773 4.601 110 HG3 GLN 17 1HG GLN 17 0.969 -8.408 3.494 111 HE21 GLN 17 2HE2 GLN 17 0.807 -10.445 2.813 112 HE22 GLN 17 1HE2 GLN 17 -0.168 -10.979 1.490 Start of MODEL 8 1 H1 LYS 1 H LYS 1 10.534 -1.706 2.858 2 HA LYS 1 HA LYS 1 9.454 -0.119 4.866 3 HB3 LYS 1 1HB LYS 1 11.258 1.667 3.327 4 HG3 LYS 1 1HG LYS 1 10.426 1.596 6.222 5 HD3 LYS 1 1HD LYS 1 12.130 3.489 4.628 6 HE3 LYS 1 1HE LYS 1 10.111 4.515 5.991 7 HZ1 LYS 1 3HZ LYS 1 11.112 3.216 8.026 8 HZ2 LYS 1 1HZ LYS 1 10.412 4.745 8.216 9 HZ3 LYS 1 2HZ LYS 1 12.094 4.588 8.140 10 H ARG 2 H ARG 2 7.528 0.196 3.980 11 HA ARG 2 HA ARG 2 7.188 0.381 1.127 12 HB3 ARG 2 1HB ARG 2 4.907 0.145 1.515 13 HG3 ARG 2 1HG ARG 2 4.536 -1.463 3.271 14 HD3 ARG 2 1HD ARG 2 7.045 -2.604 2.857 15 HE ARG 2 HE ARG 2 4.434 -2.955 1.683 16 HH11 ARG 2 1HH1 ARG 2 7.753 -4.006 1.719 17 HH12 ARG 2 2HH1 ARG 2 7.402 -5.570 1.062 18 HH21 ARG 2 1HH2 ARG 2 3.957 -5.011 0.817 19 HH22 ARG 2 2HH2 ARG 2 5.243 -6.140 0.549 20 H GLY 3 H GLY 3 5.191 2.149 0.711 21 HA2 GLY 3 1HA GLY 3 4.746 4.536 1.446 22 HA3 GLY 3 2HA GLY 3 6.488 4.727 1.335 23 H ILE 4 H ILE 4 4.349 2.963 -0.862 24 HA ILE 4 HA ILE 4 5.455 4.451 -3.096 25 HB ILE 4 HB ILE 4 3.357 2.294 -3.245 26 HG13 ILE 4 1HG1 ILE 4 6.265 2.116 -2.678 27 HG21 ILE 4 1HG2 ILE 4 4.688 3.922 -5.160 28 HG22 ILE 4 2HG2 ILE 4 5.207 2.251 -5.387 29 HG23 ILE 4 3HG2 ILE 4 3.491 2.654 -5.429 30 HD11 ILE 4 3HD1 ILE 4 3.991 1.146 -1.471 31 HD12 ILE 4 1HD1 ILE 4 4.652 -0.261 -2.303 32 HD13 ILE 4 2HD1 ILE 4 5.647 0.630 -1.150 33 H VAL 5 H VAL 5 2.135 3.545 -2.140 34 HA VAL 5 HA VAL 5 1.158 5.968 -3.477 35 HB VAL 5 HB VAL 5 -0.494 3.675 -2.418 36 HG11 VAL 5 1HG1 VAL 5 -2.289 4.756 -3.196 37 HG12 VAL 5 2HG1 VAL 5 -1.254 6.185 -3.224 38 HG13 VAL 5 3HG1 VAL 5 -1.473 5.224 -4.688 39 HG21 VAL 5 3HG2 VAL 5 -0.574 2.856 -4.731 40 HG22 VAL 5 1HG2 VAL 5 0.583 4.099 -5.204 41 HG23 VAL 5 2HG2 VAL 5 1.065 2.826 -4.083 42 H GLU 6 H GLU 6 0.928 4.208 -0.405 43 HA GLU 6 HA GLU 6 0.360 4.869 1.696 44 HB3 GLU 6 1HB GLU 6 1.083 7.012 2.424 45 HG3 GLU 6 1HG GLU 6 3.007 7.101 0.278 46 H GLN 7 H GLN 7 -1.621 4.983 -0.571 47 HA GLN 7 HA GLN 7 -3.586 6.746 0.737 48 HB3 GLN 7 1HB GLN 7 -4.397 6.109 -1.927 49 HG3 GLN 7 1HG GLN 7 -3.602 8.622 -0.512 50 HE21 GLN 7 2HE2 GLN 7 -5.376 7.791 -3.467 51 HE22 GLN 7 1HE2 GLN 7 -4.656 9.016 -4.450 52 H CYS 8 H CYS 8 -5.649 5.958 1.082 53 HA CYS 8 HA CYS 8 -5.913 3.043 0.818 54 HB3 CYS 8 1HB CYS 8 -7.565 4.824 2.605 55 HG CYS 8 HG CYS 8 -8.971 2.766 3.211 56 H CYS 9 H CYS 9 -6.402 4.465 -1.473 57 HA CYS 9 HA CYS 9 -9.340 4.360 -1.686 58 HB3 CYS 9 1HB CYS 9 -8.689 5.884 -3.807 59 HG CYS 9 HG CYS 9 -10.408 7.467 -2.759 60 H THR 10 H THR 10 -6.257 3.518 -3.101 61 HA THR 10 HA THR 10 -7.599 2.072 -5.273 62 HB THR 10 HB THR 10 -5.499 1.950 -6.391 63 HG1 THR 10 HG1 THR 10 -4.404 2.817 -3.910 64 HG21 THR 10 3HG2 THR 10 -5.641 4.672 -5.091 65 HG22 THR 10 1HG2 THR 10 -6.632 4.152 -6.452 66 HG23 THR 10 2HG2 THR 10 -4.882 4.279 -6.634 67 H SER 11 H SER 11 -5.852 0.087 -5.834 68 HA SER 11 HA SER 11 -6.470 -1.842 -3.816 69 HB3 SER 11 1HB SER 11 -5.648 -3.463 -5.318 70 HG SER 11 HG SER 11 -7.088 -2.954 -6.744 71 H ILE 12 H ILE 12 -5.290 -0.692 -2.079 72 HA ILE 12 HA ILE 12 -2.391 -0.877 -2.159 73 HB ILE 12 HB ILE 12 -3.545 1.080 -1.121 74 HG13 ILE 12 1HG1 ILE 12 -1.383 -0.516 -0.021 75 HG21 ILE 12 1HG2 ILE 12 -5.404 -0.079 -0.083 76 HG22 ILE 12 2HG2 ILE 12 -4.299 -0.937 0.989 77 HG23 ILE 12 3HG2 ILE 12 -4.489 0.810 1.134 78 HD11 ILE 12 3HD1 ILE 12 -0.220 1.282 -0.552 79 HD12 ILE 12 1HD1 ILE 12 -1.713 2.029 -1.117 80 HD13 ILE 12 2HD1 ILE 12 -1.173 2.282 0.542 81 H CYS 13 H CYS 13 -5.117 -2.530 -0.736 82 HA CYS 13 HA CYS 13 -3.929 -3.953 1.308 83 HB3 CYS 13 1HB CYS 13 -5.802 -5.515 -0.351 84 HG CYS 13 HG CYS 13 -6.722 -4.472 2.703 85 H SER 14 H SER 14 -3.638 -4.388 -2.133 86 HA SER 14 HA SER 14 -2.717 -7.011 -2.262 87 HB3 SER 14 1HB SER 14 -2.398 -4.582 -3.961 88 HG SER 14 HG SER 14 -1.170 -6.798 -4.997 89 H LEU 15 H LEU 15 -1.169 -4.160 -1.078 90 HA LEU 15 HA LEU 15 1.346 -5.665 -0.764 91 HB3 LEU 15 1HB LEU 15 1.287 -3.551 -2.237 92 HG LEU 15 HG LEU 15 0.208 -2.212 -0.195 93 HD11 LEU 15 1HD1 LEU 15 3.107 -2.377 0.378 94 HD12 LEU 15 2HD1 LEU 15 1.740 -2.193 1.476 95 HD13 LEU 15 3HD1 LEU 15 2.335 -0.803 0.570 96 HD21 LEU 15 3HD2 LEU 15 2.297 -1.014 -2.010 97 HD22 LEU 15 1HD2 LEU 15 0.919 -0.193 -1.277 98 HD23 LEU 15 2HD2 LEU 15 0.655 -1.424 -2.512 99 H TYR 16 H TYR 16 -1.107 -3.729 0.759 100 HA TYR 16 HA TYR 16 0.129 -3.081 3.165 101 HB3 TYR 16 1HB TYR 16 -2.654 -3.860 3.522 102 HD1 TYR 16 HD1 TYR 16 -0.585 -2.731 5.328 103 HD2 TYR 16 HD2 TYR 16 -3.348 -0.795 2.735 104 HE1 TYR 16 HE1 TYR 16 -0.520 -0.732 6.761 105 HE2 TYR 16 HE2 TYR 16 -3.289 1.208 4.160 106 HH TYR 16 HH TYR 16 -1.592 1.230 7.232 107 H GLN 17 H GLN 17 -1.577 -6.038 2.223 108 HA GLN 17 HA GLN 17 -1.712 -8.100 3.176 109 HB3 GLN 17 1HB GLN 17 0.411 -8.794 4.448 110 HG3 GLN 17 1HG GLN 17 1.709 -8.023 2.092 111 HE21 GLN 17 2HE2 GLN 17 2.421 -9.800 3.809 112 HE22 GLN 17 1HE2 GLN 17 2.141 -11.419 3.276 Start of MODEL 9 1 H1 LYS 1 H LYS 1 11.238 -0.149 3.730 2 HA LYS 1 HA LYS 1 9.084 0.701 5.531 3 HB3 LYS 1 1HB LYS 1 10.988 2.700 4.329 4 HG3 LYS 1 1HG LYS 1 8.974 2.791 6.552 5 HD3 LYS 1 1HD LYS 1 10.625 5.172 5.945 6 HE3 LYS 1 1HE LYS 1 10.424 5.365 8.461 7 HZ1 LYS 1 3HZ LYS 1 8.890 6.476 6.891 8 HZ2 LYS 1 1HZ LYS 1 8.174 6.110 8.379 9 HZ3 LYS 1 2HZ LYS 1 7.837 5.158 7.021 10 H ARG 2 H ARG 2 7.285 0.736 4.369 11 HA ARG 2 HA ARG 2 7.246 0.770 1.536 12 HB3 ARG 2 1HB ARG 2 4.888 0.668 1.708 13 HG3 ARG 2 1HG ARG 2 4.395 -0.975 3.387 14 HD3 ARG 2 1HD ARG 2 6.266 -2.561 3.054 15 HE ARG 2 HE ARG 2 4.989 -1.232 0.848 16 HH11 ARG 2 1HH1 ARG 2 7.207 -3.745 1.786 17 HH12 ARG 2 2HH1 ARG 2 6.977 -4.669 0.339 18 HH21 ARG 2 1HH2 ARG 2 4.678 -2.438 -1.063 19 HH22 ARG 2 2HH2 ARG 2 5.540 -3.924 -1.282 20 H GLY 3 H GLY 3 5.297 2.439 0.709 21 HA2 GLY 3 1HA GLY 3 4.821 4.922 1.229 22 HA3 GLY 3 2HA GLY 3 6.564 5.073 1.065 23 H ILE 4 H ILE 4 4.347 3.088 -0.853 24 HA ILE 4 HA ILE 4 5.432 4.267 -3.276 25 HB ILE 4 HB ILE 4 3.314 2.130 -3.123 26 HG13 ILE 4 1HG1 ILE 4 6.227 1.991 -2.571 27 HG21 ILE 4 1HG2 ILE 4 5.132 1.791 -5.264 28 HG22 ILE 4 2HG2 ILE 4 3.423 2.216 -5.335 29 HG23 ILE 4 3HG2 ILE 4 4.642 3.486 -5.242 30 HD11 ILE 4 3HD1 ILE 4 3.961 1.212 -1.222 31 HD12 ILE 4 1HD1 ILE 4 4.593 -0.298 -1.876 32 HD13 ILE 4 2HD1 ILE 4 5.615 0.720 -0.859 33 H VAL 5 H VAL 5 2.124 3.519 -2.153 34 HA VAL 5 HA VAL 5 1.160 5.813 -3.719 35 HB VAL 5 HB VAL 5 -0.524 3.611 -2.531 36 HG11 VAL 5 1HG1 VAL 5 -1.340 5.080 -4.955 37 HG12 VAL 5 2HG1 VAL 5 -2.297 4.549 -3.570 38 HG13 VAL 5 3HG1 VAL 5 -1.315 6.011 -3.457 39 HG21 VAL 5 3HG2 VAL 5 0.625 3.789 -5.315 40 HG22 VAL 5 1HG2 VAL 5 1.093 2.630 -4.073 41 HG23 VAL 5 2HG2 VAL 5 -0.533 2.584 -4.754 42 H GLU 6 H GLU 6 1.029 4.322 -0.520 43 HA GLU 6 HA GLU 6 0.431 5.122 1.524 44 HB3 GLU 6 1HB GLU 6 0.938 7.446 2.007 45 HG3 GLU 6 1HG GLU 6 2.797 5.776 0.548 46 H GLN 7 H GLN 7 -1.586 4.910 -0.683 47 HA GLN 7 HA GLN 7 -3.618 6.704 0.471 48 HB3 GLN 7 1HB GLN 7 -4.773 6.626 -1.705 49 HG3 GLN 7 1HG GLN 7 -2.645 7.569 -3.076 50 HE21 GLN 7 2HE2 GLN 7 -3.424 9.407 -3.797 51 HE22 GLN 7 1HE2 GLN 7 -4.415 10.513 -2.916 52 H CYS 8 H CYS 8 -5.421 5.801 1.274 53 HA CYS 8 HA CYS 8 -5.609 2.885 1.197 54 HB3 CYS 8 1HB CYS 8 -7.020 3.054 3.124 55 HG CYS 8 HG CYS 8 -4.153 3.495 3.552 56 H CYS 9 H CYS 9 -6.370 4.535 -1.094 57 HA CYS 9 HA CYS 9 -9.238 3.867 -1.219 58 HB3 CYS 9 1HB CYS 9 -9.048 5.651 -3.196 59 HG CYS 9 HG CYS 9 -9.334 7.806 -0.980 60 H THR 10 H THR 10 -6.117 3.614 -2.709 61 HA THR 10 HA THR 10 -7.182 2.401 -5.128 62 HB THR 10 HB THR 10 -4.953 2.368 -5.965 63 HG1 THR 10 HG1 THR 10 -3.651 1.687 -4.369 64 HG21 THR 10 3HG2 THR 10 -4.248 4.695 -5.723 65 HG22 THR 10 1HG2 THR 10 -5.292 4.875 -4.315 66 HG23 THR 10 2HG2 THR 10 -5.998 4.587 -5.905 67 H SER 11 H SER 11 -5.411 0.456 -5.740 68 HA SER 11 HA SER 11 -6.293 -1.701 -4.062 69 HB3 SER 11 1HB SER 11 -4.217 -2.131 -6.161 70 HG SER 11 HG SER 11 -5.039 -3.989 -5.438 71 H ILE 12 H ILE 12 -5.000 -0.360 -2.287 72 HA ILE 12 HA ILE 12 -2.183 -0.929 -2.174 73 HB ILE 12 HB ILE 12 -3.295 1.085 -1.118 74 HG13 ILE 12 1HG1 ILE 12 -1.109 -0.510 -0.250 75 HG21 ILE 12 1HG2 ILE 12 -4.277 0.821 1.087 76 HG22 ILE 12 2HG2 ILE 12 -5.178 -0.118 -0.103 77 HG23 ILE 12 3HG2 ILE 12 -4.058 -0.927 0.994 78 HD11 ILE 12 3HD1 ILE 12 -1.687 2.378 0.357 79 HD12 ILE 12 1HD1 ILE 12 -0.117 1.579 0.446 80 HD13 ILE 12 2HD1 ILE 12 -0.921 1.775 -1.113 81 H CYS 13 H CYS 13 -5.113 -2.416 -1.038 82 HA CYS 13 HA CYS 13 -4.222 -3.982 1.053 83 HB3 CYS 13 1HB CYS 13 -5.955 -5.689 -0.097 84 HG CYS 13 HG CYS 13 -7.219 -5.143 2.073 85 H SER 14 H SER 14 -3.630 -4.327 -2.360 86 HA SER 14 HA SER 14 -2.866 -7.000 -2.499 87 HB3 SER 14 1HB SER 14 -1.154 -5.779 -4.268 88 HG SER 14 HG SER 14 -2.726 -6.265 -5.762 89 H LEU 15 H LEU 15 -1.262 -4.294 -1.074 90 HA LEU 15 HA LEU 15 1.114 -5.967 -0.585 91 HB3 LEU 15 1HB LEU 15 1.325 -3.805 -1.970 92 HG LEU 15 HG LEU 15 0.144 -2.485 0.050 93 HD11 LEU 15 1HD1 LEU 15 2.835 -1.538 0.632 94 HD12 LEU 15 2HD1 LEU 15 2.529 -3.175 1.215 95 HD13 LEU 15 3HD1 LEU 15 1.480 -1.849 1.716 96 HD21 LEU 15 3HD2 LEU 15 0.796 -1.681 -2.233 97 HD22 LEU 15 1HD2 LEU 15 2.388 -1.301 -1.573 98 HD23 LEU 15 2HD2 LEU 15 0.956 -0.481 -0.950 99 H TYR 16 H TYR 16 -1.365 -3.959 0.783 100 HA TYR 16 HA TYR 16 -0.379 -3.392 3.294 101 HB3 TYR 16 1HB TYR 16 -3.190 -4.303 3.236 102 HD1 TYR 16 HD1 TYR 16 -1.352 -3.483 5.469 103 HD2 TYR 16 HD2 TYR 16 -3.915 -1.193 2.962 104 HE1 TYR 16 HE1 TYR 16 -1.547 -1.783 7.233 105 HE2 TYR 16 HE2 TYR 16 -4.117 0.516 4.720 106 HH TYR 16 HH TYR 16 -2.088 0.790 7.259 107 H GLN 17 H GLN 17 -2.003 -6.354 2.204 108 HA GLN 17 HA GLN 17 -2.123 -8.447 3.087 109 HB3 GLN 17 1HB GLN 17 -0.110 -9.183 4.424 110 HG3 GLN 17 1HG GLN 17 1.142 -7.835 2.153 111 HE21 GLN 17 2HE2 GLN 17 -0.232 -10.929 3.227 112 HE22 GLN 17 1HE2 GLN 17 1.216 -11.843 3.004 Start of MODEL 10 1 H1 LYS 1 H LYS 1 10.946 -1.894 2.273 2 HA LYS 1 HA LYS 1 9.320 -0.569 4.343 3 HB3 LYS 1 1HB LYS 1 11.327 0.952 2.731 4 HG3 LYS 1 1HG LYS 1 9.835 1.335 5.219 5 HD3 LYS 1 1HD LYS 1 12.611 2.474 5.073 6 HE3 LYS 1 1HE LYS 1 10.536 3.301 6.525 7 HZ1 LYS 1 3HZ LYS 1 11.557 2.059 8.788 8 HZ2 LYS 1 1HZ LYS 1 11.190 0.822 7.693 9 HZ3 LYS 1 2HZ LYS 1 9.995 1.927 8.155 10 H ARG 2 H ARG 2 7.364 -0.335 3.435 11 HA ARG 2 HA ARG 2 7.021 0.173 0.628 12 HB3 ARG 2 1HB ARG 2 4.736 -0.070 0.999 13 HG3 ARG 2 1HG ARG 2 4.360 -1.876 2.547 14 HD3 ARG 2 1HD ARG 2 6.856 -2.979 1.983 15 HE ARG 2 HE ARG 2 4.236 -3.164 0.792 16 HH11 ARG 2 1HH1 ARG 2 7.545 -4.241 0.683 17 HH12 ARG 2 2HH1 ARG 2 7.176 -5.712 -0.155 18 HH21 ARG 2 1HH2 ARG 2 3.737 -5.098 -0.311 19 HH22 ARG 2 2HH2 ARG 2 5.009 -6.198 -0.720 20 H GLY 3 H GLY 3 5.040 1.989 0.400 21 HA2 GLY 3 1HA GLY 3 4.595 4.286 1.360 22 HA3 GLY 3 2HA GLY 3 6.341 4.478 1.313 23 H ILE 4 H ILE 4 4.241 2.978 -1.109 24 HA ILE 4 HA ILE 4 5.404 4.698 -3.143 25 HB ILE 4 HB ILE 4 3.321 2.567 -3.582 26 HG13 ILE 4 1HG1 ILE 4 6.212 2.328 -2.953 27 HG21 ILE 4 1HG2 ILE 4 5.222 2.743 -5.664 28 HG22 ILE 4 2HG2 ILE 4 3.513 3.177 -5.705 29 HG23 ILE 4 3HG2 ILE 4 4.719 4.386 -5.270 30 HD11 ILE 4 3HD1 ILE 4 4.593 -0.075 -2.879 31 HD12 ILE 4 1HD1 ILE 4 5.557 0.685 -1.612 32 HD13 ILE 4 2HD1 ILE 4 3.909 1.236 -1.919 33 H VAL 5 H VAL 5 2.068 3.684 -2.372 34 HA VAL 5 HA VAL 5 1.121 6.261 -3.422 35 HB VAL 5 HB VAL 5 -0.563 3.839 -2.796 36 HG11 VAL 5 1HG1 VAL 5 -2.317 4.949 -3.708 37 HG12 VAL 5 2HG1 VAL 5 -1.396 6.351 -3.162 38 HG13 VAL 5 3HG1 VAL 5 -1.306 5.837 -4.848 39 HG21 VAL 5 3HG2 VAL 5 0.665 4.635 -5.435 40 HG22 VAL 5 1HG2 VAL 5 1.107 3.231 -4.464 41 HG23 VAL 5 2HG2 VAL 5 -0.495 3.330 -5.192 42 H GLU 6 H GLU 6 0.889 4.103 -0.631 43 HA GLU 6 HA GLU 6 0.217 4.439 1.516 44 HB3 GLU 6 1HB GLU 6 0.794 6.504 2.545 45 HG3 GLU 6 1HG GLU 6 2.778 6.974 0.506 46 H GLN 7 H GLN 7 -1.728 4.675 -0.729 47 HA GLN 7 HA GLN 7 -3.806 6.207 0.692 48 HB3 GLN 7 1HB GLN 7 -4.909 6.449 -1.550 49 HG3 GLN 7 1HG GLN 7 -2.182 7.613 -1.825 50 HE21 GLN 7 2HE2 GLN 7 -5.435 8.831 -1.153 51 HE22 GLN 7 1HE2 GLN 7 -5.594 9.726 -2.622 52 H CYS 8 H CYS 8 -5.727 5.222 1.102 53 HA CYS 8 HA CYS 8 -5.836 2.347 0.593 54 HB3 CYS 8 1HB CYS 8 -6.135 3.092 2.908 55 HG CYS 8 HG CYS 8 -7.131 5.481 3.294 56 H CYS 9 H CYS 9 -6.378 4.267 -1.525 57 HA CYS 9 HA CYS 9 -9.208 3.626 -2.044 58 HB3 CYS 9 1HB CYS 9 -9.193 5.625 -3.561 59 HG CYS 9 HG CYS 9 -8.312 6.741 -0.471 60 H THR 10 H THR 10 -5.942 3.562 -3.210 61 HA THR 10 HA THR 10 -6.656 2.779 -5.895 62 HB THR 10 HB THR 10 -4.107 2.220 -5.954 63 HG1 THR 10 HG1 THR 10 -3.013 2.718 -4.210 64 HG21 THR 10 3HG2 THR 10 -3.592 4.510 -6.472 65 HG22 THR 10 1HG2 THR 10 -4.961 5.084 -5.519 66 HG23 THR 10 2HG2 THR 10 -5.240 4.181 -7.008 67 H SER 11 H SER 11 -4.488 1.119 -3.614 68 HA SER 11 HA SER 11 -6.007 -1.283 -3.547 69 HB3 SER 11 1HB SER 11 -4.089 -2.599 -4.754 70 HG SER 11 HG SER 11 -5.221 -2.172 -6.797 71 H ILE 12 H ILE 12 -5.027 0.171 -1.511 72 HA ILE 12 HA ILE 12 -2.458 -0.407 -0.590 73 HB ILE 12 HB ILE 12 -4.128 1.256 0.381 74 HG13 ILE 12 1HG1 ILE 12 -1.982 -0.186 1.559 75 HG21 ILE 12 1HG2 ILE 12 -5.597 0.506 2.128 76 HG22 ILE 12 2HG2 ILE 12 -5.953 -0.401 0.660 77 HG23 ILE 12 3HG2 ILE 12 -5.023 -1.153 1.955 78 HD11 ILE 12 3HD1 ILE 12 -3.182 2.449 2.380 79 HD12 ILE 12 1HD1 ILE 12 -1.586 1.847 2.826 80 HD13 ILE 12 2HD1 ILE 12 -1.951 2.214 1.140 81 H CYS 13 H CYS 13 -5.309 -2.367 -0.690 82 HA CYS 13 HA CYS 13 -4.492 -4.254 1.295 83 HB3 CYS 13 1HB CYS 13 -6.862 -3.913 0.628 84 HG CYS 13 HG CYS 13 -7.187 -5.927 -1.864 85 H SER 14 H SER 14 -3.342 -3.586 -1.748 86 HA SER 14 HA SER 14 -2.713 -6.322 -2.488 87 HB3 SER 14 1HB SER 14 -3.259 -4.280 -4.064 88 HG SER 14 HG SER 14 -1.168 -3.485 -4.866 89 H LEU 15 H LEU 15 -1.172 -3.560 -1.020 90 HA LEU 15 HA LEU 15 1.326 -5.107 -0.805 91 HB3 LEU 15 1HB LEU 15 1.159 -2.781 -2.054 92 HG LEU 15 HG LEU 15 1.757 -1.903 0.772 93 HD11 LEU 15 1HD1 LEU 15 2.169 -0.638 -1.906 94 HD12 LEU 15 2HD1 LEU 15 3.259 -0.713 -0.523 95 HD13 LEU 15 3HD1 LEU 15 1.859 0.357 -0.483 96 HD21 LEU 15 3HD2 LEU 15 -0.133 -0.218 -0.139 97 HD22 LEU 15 1HD2 LEU 15 -0.487 -1.674 0.791 98 HD23 LEU 15 2HD2 LEU 15 -0.616 -1.698 -0.968 99 H TYR 16 H TYR 16 -1.308 -4.376 0.894 100 HA TYR 16 HA TYR 16 -0.548 -3.213 3.276 101 HB3 TYR 16 1HB TYR 16 -2.314 -5.483 3.721 102 HD1 TYR 16 HD2 TYR 16 -1.596 -3.901 5.809 103 HD2 TYR 16 HD1 TYR 16 -4.339 -2.866 2.725 104 HE1 TYR 16 HE2 TYR 16 -2.646 -2.254 7.303 105 HE2 TYR 16 HE1 TYR 16 -5.395 -1.214 4.211 106 HH TYR 16 HH TYR 16 -5.279 -1.160 7.276 107 H GLN 17 H GLN 17 -0.491 -6.685 2.476 108 HA GLN 17 HA GLN 17 0.858 -7.370 4.913 109 HB3 GLN 17 1HB GLN 17 1.005 -9.635 3.902 110 HG3 GLN 17 1HG GLN 17 -1.716 -9.250 3.157 111 HE21 GLN 17 2HE2 GLN 17 -2.587 -11.102 3.716 112 HE22 GLN 17 1HE2 GLN 17 -2.125 -12.085 5.059 Start of MODEL 11 1 H1 LYS 1 H LYS 1 6.796 -2.672 4.814 2 HA LYS 1 HA LYS 1 6.979 0.079 5.718 3 HB3 LYS 1 1HB LYS 1 9.447 -1.230 4.589 4 HG3 LYS 1 1HG LYS 1 9.114 1.300 6.185 5 HD3 LYS 1 1HD LYS 1 11.339 -0.256 5.979 6 HE3 LYS 1 1HE LYS 1 11.076 0.796 3.432 7 HZ1 LYS 1 3HZ LYS 1 13.460 2.140 4.351 8 HZ2 LYS 1 1HZ LYS 1 12.018 2.876 4.844 9 HZ3 LYS 1 2HZ LYS 1 12.320 2.624 3.199 10 H ARG 2 H ARG 2 6.192 1.296 4.141 11 HA ARG 2 HA ARG 2 6.735 0.539 1.354 12 HB3 ARG 2 1HB ARG 2 4.486 -0.189 1.758 13 HG3 ARG 2 1HG ARG 2 2.779 1.718 2.295 14 HD3 ARG 2 1HD ARG 2 3.564 1.201 4.867 15 HE ARG 2 HE ARG 2 2.166 -0.976 3.612 16 HH11 ARG 2 1HH1 ARG 2 1.936 2.311 4.737 17 HH12 ARG 2 2HH1 ARG 2 0.216 2.258 4.943 18 HH21 ARG 2 1HH2 ARG 2 -0.099 -1.058 3.879 19 HH22 ARG 2 2HH2 ARG 2 -0.940 0.341 4.456 20 H GLY 3 H GLY 3 5.646 2.539 -0.022 21 HA2 GLY 3 1HA GLY 3 5.668 5.126 0.865 22 HA3 GLY 3 2HA GLY 3 7.365 4.749 0.606 23 H ILE 4 H ILE 4 4.506 3.732 -1.235 24 HA ILE 4 HA ILE 4 5.636 5.128 -3.572 25 HB ILE 4 HB ILE 4 4.152 3.201 -4.740 26 HG13 ILE 4 1HG1 ILE 4 5.254 2.011 -2.187 27 HG21 ILE 4 1HG2 ILE 4 6.448 3.783 -5.296 28 HG22 ILE 4 2HG2 ILE 4 7.025 2.940 -3.861 29 HG23 ILE 4 3HG2 ILE 4 6.264 2.035 -5.169 30 HD11 ILE 4 3HD1 ILE 4 3.162 2.386 -1.493 31 HD12 ILE 4 1HD1 ILE 4 2.552 2.628 -3.129 32 HD13 ILE 4 2HD1 ILE 4 2.770 0.993 -2.501 33 H VAL 5 H VAL 5 2.837 4.404 -1.665 34 HA VAL 5 HA VAL 5 1.300 6.337 -3.249 35 HB VAL 5 HB VAL 5 0.188 3.710 -2.254 36 HG11 VAL 5 1HG1 VAL 5 -1.881 4.371 -3.303 37 HG12 VAL 5 2HG1 VAL 5 -1.394 5.608 -2.143 38 HG13 VAL 5 3HG1 VAL 5 -1.153 5.875 -3.870 39 HG21 VAL 5 3HG2 VAL 5 -0.170 3.996 -5.026 40 HG22 VAL 5 1HG2 VAL 5 1.511 4.411 -4.697 41 HG23 VAL 5 2HG2 VAL 5 0.872 2.849 -4.185 42 H GLU 6 H GLU 6 1.008 4.310 -0.325 43 HA GLU 6 HA GLU 6 0.454 4.812 1.824 44 HB3 GLU 6 1HB GLU 6 1.147 6.894 2.745 45 HG3 GLU 6 1HG GLU 6 3.155 7.138 0.692 46 H GLN 7 H GLN 7 -1.527 4.930 -0.327 47 HA GLN 7 HA GLN 7 -3.475 6.739 0.944 48 HB3 GLN 7 1HB GLN 7 -4.607 6.898 -1.233 49 HG3 GLN 7 1HG GLN 7 -1.741 7.698 -1.070 50 HE21 GLN 7 2HE2 GLN 7 -4.536 7.902 -3.239 51 HE22 GLN 7 1HE2 GLN 7 -3.623 8.227 -4.668 52 H CYS 8 H CYS 8 -5.729 6.013 0.834 53 HA CYS 8 HA CYS 8 -5.932 3.073 0.852 54 HB3 CYS 8 1HB CYS 8 -6.130 3.766 3.114 55 HG CYS 8 HG CYS 8 -8.749 5.812 2.900 56 H CYS 9 H CYS 9 -6.365 4.484 -1.482 57 HA CYS 9 HA CYS 9 -9.294 4.340 -1.765 58 HB3 CYS 9 1HB CYS 9 -8.269 5.835 -3.918 59 HG CYS 9 HG CYS 9 -10.456 6.269 -1.493 60 H THR 10 H THR 10 -6.168 3.530 -3.101 61 HA THR 10 HA THR 10 -7.418 2.083 -5.319 62 HB THR 10 HB THR 10 -5.240 1.893 -6.297 63 HG1 THR 10 HG1 THR 10 -4.306 2.861 -3.788 64 HG21 THR 10 3HG2 THR 10 -6.283 4.050 -6.631 65 HG22 THR 10 1HG2 THR 10 -4.543 4.268 -6.440 66 HG23 THR 10 2HG2 THR 10 -5.631 4.638 -5.101 67 H SER 11 H SER 11 -5.698 0.060 -5.790 68 HA SER 11 HA SER 11 -6.477 -1.871 -3.848 69 HB3 SER 11 1HB SER 11 -5.649 -3.473 -5.317 70 HG SER 11 HG SER 11 -5.976 -2.615 -7.459 71 H ILE 12 H ILE 12 -5.512 -0.978 -1.932 72 HA ILE 12 HA ILE 12 -2.615 -0.977 -1.743 73 HB ILE 12 HB ILE 12 -4.023 0.754 -0.601 74 HG13 ILE 12 1HG1 ILE 12 -1.799 -0.764 0.455 75 HG21 ILE 12 1HG2 ILE 12 -5.121 0.150 1.502 76 HG22 ILE 12 2HG2 ILE 12 -5.837 -0.694 0.131 77 HG23 ILE 12 3HG2 ILE 12 -4.737 -1.546 1.214 78 HD11 ILE 12 3HD1 ILE 12 -1.894 1.896 1.467 79 HD12 ILE 12 1HD1 ILE 12 -0.824 1.205 0.246 80 HD13 ILE 12 2HD1 ILE 12 -2.375 1.902 -0.230 81 H CYS 13 H CYS 13 -5.321 -2.976 -0.826 82 HA CYS 13 HA CYS 13 -4.233 -4.560 1.154 83 HB3 CYS 13 1HB CYS 13 -6.563 -4.749 0.478 84 HG CYS 13 HG CYS 13 -7.698 -5.516 -1.765 85 H SER 14 H SER 14 -3.559 -4.537 -2.260 86 HA SER 14 HA SER 14 -2.414 -7.051 -2.594 87 HB3 SER 14 1HB SER 14 -1.528 -4.470 -3.907 88 HG SER 14 HG SER 14 -1.507 -7.058 -5.029 89 H LEU 15 H LEU 15 -1.238 -4.271 -0.918 90 HA LEU 15 HA LEU 15 1.350 -5.620 -0.508 91 HB3 LEU 15 1HB LEU 15 1.264 -3.346 -1.718 92 HG LEU 15 HG LEU 15 -0.120 -2.371 0.367 93 HD11 LEU 15 1HD1 LEU 15 1.102 -1.939 2.160 94 HD12 LEU 15 2HD1 LEU 15 2.212 -0.971 1.189 95 HD13 LEU 15 3HD1 LEU 15 2.496 -2.699 1.394 96 HD21 LEU 15 3HD2 LEU 15 0.843 -0.118 -0.336 97 HD22 LEU 15 1HD2 LEU 15 0.113 -1.109 -1.598 98 HD23 LEU 15 2HD2 LEU 15 1.868 -1.031 -1.442 99 H TYR 16 H TYR 16 -1.397 -4.071 0.955 100 HA TYR 16 HA TYR 16 -0.425 -3.710 3.556 101 HB3 TYR 16 1HB TYR 16 -3.214 -4.514 3.519 102 HD1 TYR 16 HD1 TYR 16 -1.400 -3.609 5.659 103 HD2 TYR 16 HD2 TYR 16 -3.816 -1.359 2.975 104 HE1 TYR 16 HE1 TYR 16 -1.505 -1.777 7.299 105 HE2 TYR 16 HE2 TYR 16 -3.927 0.479 4.606 106 HH TYR 16 HH TYR 16 -2.962 1.313 6.509 107 H GLN 17 H GLN 17 -1.855 -6.520 1.975 108 HA GLN 17 HA GLN 17 -2.075 -8.697 2.608 109 HB3 GLN 17 1HB GLN 17 -0.151 -9.605 3.952 110 HG3 GLN 17 1HG GLN 17 1.570 -8.318 2.217 111 HE21 GLN 17 2HE2 GLN 17 2.718 -9.910 1.386 112 HE22 GLN 17 1HE2 GLN 17 2.167 -11.524 1.112 Start of MODEL 12 1 H1 LYS 1 H LYS 1 11.320 0.672 0.396 2 HA LYS 1 HA LYS 1 9.057 -1.037 1.190 3 HB3 LYS 1 1HB LYS 1 10.715 0.322 3.247 4 HG3 LYS 1 1HG LYS 1 9.341 -2.316 2.961 5 HD3 LYS 1 1HD LYS 1 11.324 -1.627 5.130 6 HE3 LYS 1 1HE LYS 1 10.853 -4.344 5.116 7 HZ1 LYS 1 3HZ LYS 1 10.543 -2.212 6.861 8 HZ2 LYS 1 1HZ LYS 1 10.557 -3.861 7.240 9 HZ3 LYS 1 2HZ LYS 1 9.092 -3.078 6.919 10 H ARG 2 H ARG 2 7.170 -0.063 1.465 11 HA ARG 2 HA ARG 2 5.588 1.554 1.730 12 HB3 ARG 2 1HB ARG 2 5.821 2.975 3.652 13 HG3 ARG 2 1HG ARG 2 6.624 1.476 5.405 14 HD3 ARG 2 1HD ARG 2 5.269 -0.552 4.756 15 HE ARG 2 HE ARG 2 4.308 1.971 5.287 16 HH11 ARG 2 1HH1 ARG 2 3.221 -0.828 3.525 17 HH12 ARG 2 2HH1 ARG 2 1.539 -0.507 3.795 18 HH21 ARG 2 1HH2 ARG 2 2.098 2.404 5.649 19 HH22 ARG 2 2HH2 ARG 2 0.903 1.332 5.003 20 H GLY 3 H GLY 3 5.555 4.224 2.099 21 HA2 GLY 3 1HA GLY 3 5.708 6.190 0.923 22 HA3 GLY 3 2HA GLY 3 7.418 5.806 0.789 23 H ILE 4 H ILE 4 4.608 4.130 -0.585 24 HA ILE 4 HA ILE 4 5.704 4.697 -3.261 25 HB ILE 4 HB ILE 4 4.286 2.460 -3.724 26 HG13 ILE 4 1HG1 ILE 4 5.347 2.204 -0.903 27 HG21 ILE 4 1HG2 ILE 4 6.375 1.294 -3.842 28 HG22 ILE 4 2HG2 ILE 4 6.651 2.971 -4.310 29 HG23 ILE 4 3HG2 ILE 4 7.120 2.415 -2.703 30 HD11 ILE 4 3HD1 ILE 4 2.655 2.442 -2.034 31 HD12 ILE 4 1HD1 ILE 4 2.873 1.124 -0.883 32 HD13 ILE 4 2HD1 ILE 4 3.244 2.782 -0.408 33 H VAL 5 H VAL 5 2.934 4.643 -1.197 34 HA VAL 5 HA VAL 5 1.391 6.048 -3.222 35 HB VAL 5 HB VAL 5 0.346 3.530 -1.918 36 HG11 VAL 5 1HG1 VAL 5 -1.696 4.339 -2.238 37 HG12 VAL 5 2HG1 VAL 5 -1.024 5.831 -2.897 38 HG13 VAL 5 3HG1 VAL 5 -1.363 4.469 -3.964 39 HG21 VAL 5 3HG2 VAL 5 0.188 2.689 -4.227 40 HG22 VAL 5 1HG2 VAL 5 0.966 4.163 -4.802 41 HG23 VAL 5 2HG2 VAL 5 1.852 3.048 -3.761 42 H GLU 6 H GLU 6 1.019 4.503 -0.023 43 HA GLU 6 HA GLU 6 0.289 5.307 1.976 44 HB3 GLU 6 1HB GLU 6 0.798 7.547 2.578 45 HG3 GLU 6 1HG GLU 6 2.715 6.015 1.248 46 H GLN 7 H GLN 7 -1.488 5.085 -0.443 47 HA GLN 7 HA GLN 7 -3.677 6.798 0.538 48 HB3 GLN 7 1HB GLN 7 -4.585 6.843 -1.712 49 HG3 GLN 7 1HG GLN 7 -2.087 7.522 -2.791 50 HE21 GLN 7 2HE2 GLN 7 -4.277 8.152 -3.822 51 HE22 GLN 7 1HE2 GLN 7 -4.806 9.762 -3.492 52 H CYS 8 H CYS 8 -5.445 5.796 1.255 53 HA CYS 8 HA CYS 8 -5.591 2.889 0.973 54 HB3 CYS 8 1HB CYS 8 -7.072 2.911 2.855 55 HG CYS 8 HG CYS 8 -5.139 5.404 4.005 56 H CYS 9 H CYS 9 -6.228 4.407 -1.312 57 HA CYS 9 HA CYS 9 -9.128 3.932 -1.520 58 HB3 CYS 9 1HB CYS 9 -8.700 5.631 -3.564 59 HG CYS 9 HG CYS 9 -8.946 7.510 -0.861 60 H THR 10 H THR 10 -5.977 3.535 -2.960 61 HA THR 10 HA THR 10 -7.049 2.246 -5.332 62 HB THR 10 HB THR 10 -4.199 1.903 -5.000 63 HG1 THR 10 HG1 THR 10 -4.078 3.742 -3.819 64 HG21 THR 10 3HG2 THR 10 -5.995 2.299 -7.041 65 HG22 THR 10 1HG2 THR 10 -4.240 2.328 -7.202 66 HG23 THR 10 2HG2 THR 10 -5.131 3.834 -6.982 67 H SER 11 H SER 11 -5.338 0.225 -5.848 68 HA SER 11 HA SER 11 -6.318 -1.845 -4.127 69 HB3 SER 11 1HB SER 11 -5.534 -3.348 -5.720 70 HG SER 11 HG SER 11 -5.428 -1.259 -7.530 71 H ILE 12 H ILE 12 -5.205 -0.753 -2.222 72 HA ILE 12 HA ILE 12 -2.359 -1.250 -1.999 73 HB ILE 12 HB ILE 12 -3.458 0.765 -0.989 74 HG13 ILE 12 1HG1 ILE 12 -1.475 -0.985 0.127 75 HG21 ILE 12 1HG2 ILE 12 -4.531 -1.255 0.976 76 HG22 ILE 12 2HG2 ILE 12 -4.629 0.497 1.143 77 HG23 ILE 12 3HG2 ILE 12 -5.482 -0.313 -0.170 78 HD11 ILE 12 3HD1 ILE 12 -1.675 1.691 -0.626 79 HD12 ILE 12 1HD1 ILE 12 -1.290 1.709 1.095 80 HD13 ILE 12 2HD1 ILE 12 -0.246 0.845 -0.034 81 H CYS 13 H CYS 13 -5.360 -2.706 -0.987 82 HA CYS 13 HA CYS 13 -4.557 -4.309 1.111 83 HB3 CYS 13 1HB CYS 13 -6.416 -5.276 -1.055 84 HG CYS 13 HG CYS 13 -7.026 -7.271 0.430 85 H SER 14 H SER 14 -3.873 -4.628 -2.285 86 HA SER 14 HA SER 14 -3.157 -7.314 -2.434 87 HB3 SER 14 1HB SER 14 -3.153 -5.212 -4.185 88 HG SER 14 HG SER 14 -0.965 -5.161 -4.964 89 H LEU 15 H LEU 15 -1.546 -4.659 -0.927 90 HA LEU 15 HA LEU 15 0.782 -6.383 -0.389 91 HB3 LEU 15 1HB LEU 15 1.078 -4.213 -1.748 92 HG LEU 15 HG LEU 15 -0.137 -2.886 0.245 93 HD11 LEU 15 1HD1 LEU 15 2.472 -3.512 1.263 94 HD12 LEU 15 2HD1 LEU 15 1.137 -2.666 2.046 95 HD13 LEU 15 3HD1 LEU 15 2.297 -1.768 1.067 96 HD21 LEU 15 3HD2 LEU 15 0.971 -0.865 -0.627 97 HD22 LEU 15 1HD2 LEU 15 0.442 -1.952 -1.911 98 HD23 LEU 15 2HD2 LEU 15 2.145 -1.888 -1.457 99 H TYR 16 H TYR 16 -1.677 -4.305 0.926 100 HA TYR 16 HA TYR 16 -0.745 -3.808 3.474 101 HB3 TYR 16 1HB TYR 16 -3.579 -4.585 3.384 102 HD1 TYR 16 HD1 TYR 16 -1.796 -3.768 5.618 103 HD2 TYR 16 HD2 TYR 16 -4.107 -1.428 2.918 104 HE1 TYR 16 HE1 TYR 16 -1.933 -1.975 7.298 105 HE2 TYR 16 HE2 TYR 16 -4.249 0.371 4.589 106 HH TYR 16 HH TYR 16 -2.384 0.849 6.940 107 H GLN 17 H GLN 17 -2.358 -6.710 2.245 108 HA GLN 17 HA GLN 17 -2.615 -8.804 3.104 109 HB3 GLN 17 1HB GLN 17 -0.672 -9.575 4.581 110 HG3 GLN 17 1HG GLN 17 0.043 -8.346 1.929 111 HE21 GLN 17 2HE2 GLN 17 2.159 -7.945 2.777 112 HE22 GLN 17 1HE2 GLN 17 3.279 -9.246 2.961 Start of MODEL 13 1 H1 LYS 1 H LYS 1 8.296 -2.740 5.352 2 HA LYS 1 HA LYS 1 8.251 -0.020 5.128 3 HB3 LYS 1 1HB LYS 1 9.694 -1.555 3.010 4 HG3 LYS 1 1HG LYS 1 10.013 0.964 4.361 5 HD3 LYS 1 1HD LYS 1 12.355 -0.939 4.409 6 HE3 LYS 1 1HE LYS 1 12.192 2.016 4.354 7 HZ1 LYS 1 3HZ LYS 1 13.015 2.018 6.475 8 HZ2 LYS 1 1HZ LYS 1 14.457 1.882 5.598 9 HZ3 LYS 1 2HZ LYS 1 13.772 0.514 6.320 10 H ARG 2 H ARG 2 6.603 1.069 4.221 11 HA ARG 2 HA ARG 2 5.750 0.309 1.512 12 HB3 ARG 2 1HB ARG 2 3.712 1.536 1.938 13 HG3 ARG 2 1HG ARG 2 4.153 -0.790 3.089 14 HD3 ARG 2 1HD ARG 2 4.905 0.853 5.152 15 HE ARG 2 HE ARG 2 2.916 1.510 6.095 16 HH11 ARG 2 1HH1 ARG 2 2.753 -1.863 5.249 17 HH12 ARG 2 2HH1 ARG 2 1.259 -2.134 6.082 18 HH21 ARG 2 1HH2 ARG 2 0.947 1.165 7.196 19 HH22 ARG 2 2HH2 ARG 2 0.232 -0.412 7.189 20 H GLY 3 H GLY 3 4.643 2.630 0.619 21 HA2 GLY 3 1HA GLY 3 5.379 5.050 0.579 22 HA3 GLY 3 2HA GLY 3 7.003 4.396 0.412 23 H ILE 4 H ILE 4 3.951 3.440 -1.138 24 HA ILE 4 HA ILE 4 5.201 4.047 -3.737 25 HB ILE 4 HB ILE 4 3.381 2.175 -4.418 26 HG13 ILE 4 1HG1 ILE 4 4.379 1.446 -1.658 27 HG21 ILE 4 1HG2 ILE 4 5.674 2.178 -5.146 28 HG22 ILE 4 2HG2 ILE 4 6.227 1.728 -3.535 29 HG23 ILE 4 3HG2 ILE 4 5.284 0.587 -4.494 30 HD11 ILE 4 3HD1 ILE 4 2.403 2.310 -1.075 31 HD12 ILE 4 1HD1 ILE 4 1.773 2.253 -2.721 32 HD13 ILE 4 2HD1 ILE 4 1.757 0.802 -1.719 33 H VAL 5 H VAL 5 2.390 4.246 -1.718 34 HA VAL 5 HA VAL 5 1.201 6.155 -3.561 35 HB VAL 5 HB VAL 5 -0.366 3.760 -2.591 36 HG11 VAL 5 1HG1 VAL 5 -1.225 5.975 -4.446 37 HG12 VAL 5 2HG1 VAL 5 -2.217 4.654 -3.824 38 HG13 VAL 5 3HG1 VAL 5 -1.626 5.904 -2.729 39 HG21 VAL 5 3HG2 VAL 5 -0.507 3.155 -4.969 40 HG22 VAL 5 1HG2 VAL 5 0.575 4.491 -5.362 41 HG23 VAL 5 2HG2 VAL 5 1.157 3.146 -4.383 42 H GLU 6 H GLU 6 0.971 4.436 -0.476 43 HA GLU 6 HA GLU 6 0.443 5.142 1.622 44 HB3 GLU 6 1HB GLU 6 0.850 7.405 2.231 45 HG3 GLU 6 1HG GLU 6 2.702 7.562 -0.013 46 H GLN 7 H GLN 7 -1.558 4.999 -0.707 47 HA GLN 7 HA GLN 7 -3.752 6.398 0.676 48 HB3 GLN 7 1HB GLN 7 -4.883 6.617 -1.475 49 HG3 GLN 7 1HG GLN 7 -2.121 7.703 -1.248 50 HE21 GLN 7 2HE2 GLN 7 -4.866 7.612 -3.478 51 HE22 GLN 7 1HE2 GLN 7 -3.985 8.157 -4.862 52 H CYS 8 H CYS 8 -5.480 5.222 1.275 53 HA CYS 8 HA CYS 8 -5.403 2.350 0.703 54 HB3 CYS 8 1HB CYS 8 -5.460 2.950 3.061 55 HG CYS 8 HG CYS 8 -8.598 4.053 3.191 56 H CYS 9 H CYS 9 -6.356 4.284 -1.252 57 HA CYS 9 HA CYS 9 -9.173 3.435 -1.436 58 HB3 CYS 9 1HB CYS 9 -9.081 5.548 -3.123 59 HG CYS 9 HG CYS 9 -9.466 6.365 0.143 60 H THR 10 H THR 10 -6.088 3.672 -3.008 61 HA THR 10 HA THR 10 -7.034 2.981 -5.627 62 HB THR 10 HB THR 10 -4.570 2.555 -6.078 63 HG1 THR 10 HG1 THR 10 -3.156 2.840 -4.483 64 HG21 THR 10 3HG2 THR 10 -5.712 4.705 -6.543 65 HG22 THR 10 1HG2 THR 10 -4.014 4.910 -6.120 66 HG23 THR 10 2HG2 THR 10 -5.268 5.259 -4.930 67 H SER 11 H SER 11 -4.646 1.210 -3.676 68 HA SER 11 HA SER 11 -6.137 -1.209 -3.602 69 HB3 SER 11 1HB SER 11 -4.348 -2.428 -5.080 70 HG SER 11 HG SER 11 -5.898 -2.516 -6.516 71 H ILE 12 H ILE 12 -4.894 0.203 -1.632 72 HA ILE 12 HA ILE 12 -2.272 -0.382 -0.995 73 HB ILE 12 HB ILE 12 -3.896 1.109 0.280 74 HG13 ILE 12 1HG1 ILE 12 -1.588 -0.323 1.110 75 HG21 ILE 12 1HG2 ILE 12 -4.539 -1.477 1.691 76 HG22 ILE 12 2HG2 ILE 12 -5.131 0.131 2.107 77 HG23 ILE 12 3HG2 ILE 12 -5.627 -0.626 0.593 78 HD11 ILE 12 3HD1 ILE 12 -1.138 1.609 2.503 79 HD12 ILE 12 1HD1 ILE 12 -1.699 2.104 0.906 80 HD13 ILE 12 2HD1 ILE 12 -2.796 2.168 2.287 81 H CYS 13 H CYS 13 -5.073 -2.442 -0.878 82 HA CYS 13 HA CYS 13 -4.261 -4.420 0.878 83 HB3 CYS 13 1HB CYS 13 -5.575 -5.939 -0.854 84 HG CYS 13 HG CYS 13 -6.790 -3.619 1.283 85 H SER 14 H SER 14 -3.139 -3.716 -2.333 86 HA SER 14 HA SER 14 -1.990 -6.156 -3.036 87 HB3 SER 14 1HB SER 14 -2.147 -3.699 -4.211 88 HG SER 14 HG SER 14 0.608 -4.037 -4.110 89 H LEU 15 H LEU 15 -1.030 -3.827 -0.683 90 HA LEU 15 HA LEU 15 1.487 -5.301 -0.253 91 HB3 LEU 15 1HB LEU 15 1.555 -2.823 -0.954 92 HG LEU 15 HG LEU 15 -0.082 -2.268 1.097 93 HD11 LEU 15 1HD1 LEU 15 1.369 -2.996 2.847 94 HD12 LEU 15 2HD1 LEU 15 1.318 -1.234 2.886 95 HD13 LEU 15 3HD1 LEU 15 2.714 -2.061 2.197 96 HD21 LEU 15 3HD2 LEU 15 0.239 -0.491 -0.268 97 HD22 LEU 15 1HD2 LEU 15 1.980 -0.747 -0.377 98 HD23 LEU 15 2HD2 LEU 15 1.291 0.029 1.050 99 H TYR 16 H TYR 16 -1.419 -4.011 1.156 100 HA TYR 16 HA TYR 16 -0.863 -4.131 3.861 101 HB3 TYR 16 1HB TYR 16 -3.517 -5.170 3.138 102 HD1 TYR 16 HD2 TYR 16 -2.951 -5.224 5.751 103 HD2 TYR 16 HD1 TYR 16 -3.655 -1.702 3.470 104 HE1 TYR 16 HE2 TYR 16 -3.555 -4.018 7.809 105 HE2 TYR 16 HE1 TYR 16 -4.258 -0.485 5.522 106 HH TYR 16 HH TYR 16 -3.978 -2.000 8.703 107 H GLN 17 H GLN 17 -1.565 -6.730 1.617 108 HA GLN 17 HA GLN 17 -1.515 -8.996 1.813 109 HB3 GLN 17 1HB GLN 17 0.072 -9.836 3.686 110 HG3 GLN 17 1HG GLN 17 1.360 -7.924 1.773 111 HE21 GLN 17 2HE2 GLN 17 1.882 -11.217 1.361 112 HE22 GLN 17 1HE2 GLN 17 3.390 -11.342 2.195 Start of MODEL 14 1 H1 LYS 1 H LYS 1 7.450 -4.327 1.070 2 HA LYS 1 HA LYS 1 7.945 -2.474 3.308 3 HB3 LYS 1 1HB LYS 1 8.752 -1.445 0.724 4 HG3 LYS 1 1HG LYS 1 9.551 -1.068 3.280 5 HD3 LYS 1 1HD LYS 1 10.837 -3.397 2.691 6 HE3 LYS 1 1HE LYS 1 12.954 -1.297 2.384 7 HZ1 LYS 1 3HZ LYS 1 13.997 -3.250 2.840 8 HZ2 LYS 1 1HZ LYS 1 13.881 -3.407 1.159 9 HZ3 LYS 1 2HZ LYS 1 12.782 -4.211 2.162 10 H ARG 2 H ARG 2 7.399 -0.130 2.640 11 HA ARG 2 HA ARG 2 5.018 0.011 0.949 12 HB3 ARG 2 1HB ARG 2 4.067 -0.379 3.116 13 HG3 ARG 2 1HG ARG 2 4.509 1.497 4.883 14 HD3 ARG 2 1HD ARG 2 6.727 -0.029 5.404 15 HE ARG 2 HE ARG 2 4.219 -1.297 6.040 16 HH11 ARG 2 1HH1 ARG 2 6.417 1.293 6.804 17 HH12 ARG 2 2HH1 ARG 2 5.840 1.481 8.425 18 HH21 ARG 2 1HH2 ARG 2 3.450 -1.059 8.175 19 HH22 ARG 2 2HH2 ARG 2 4.151 0.141 9.205 20 H GLY 3 H GLY 3 4.225 2.532 1.257 21 HA2 GLY 3 1HA GLY 3 4.872 4.795 1.199 22 HA3 GLY 3 2HA GLY 3 6.555 4.292 1.229 23 H ILE 4 H ILE 4 3.867 3.433 -0.938 24 HA ILE 4 HA ILE 4 5.484 4.464 -3.178 25 HB ILE 4 HB ILE 4 3.915 2.644 -4.409 26 HG13 ILE 4 1HG1 ILE 4 4.514 1.554 -1.653 27 HG21 ILE 4 1HG2 ILE 4 5.960 1.097 -4.161 28 HG22 ILE 4 2HG2 ILE 4 6.187 2.683 -4.899 29 HG23 ILE 4 3HG2 ILE 4 6.653 2.417 -3.220 30 HD11 ILE 4 3HD1 ILE 4 2.062 2.411 -3.000 31 HD12 ILE 4 1HD1 ILE 4 1.977 0.819 -2.249 32 HD13 ILE 4 2HD1 ILE 4 2.416 2.227 -1.282 33 H VAL 5 H VAL 5 2.377 4.257 -1.655 34 HA VAL 5 HA VAL 5 1.347 6.231 -3.569 35 HB VAL 5 HB VAL 5 -0.247 3.864 -2.575 36 HG11 VAL 5 1HG1 VAL 5 -1.028 5.992 -4.562 37 HG12 VAL 5 2HG1 VAL 5 -2.039 4.684 -3.945 38 HG13 VAL 5 3HG1 VAL 5 -1.522 5.982 -2.869 39 HG21 VAL 5 3HG2 VAL 5 -0.156 3.922 -5.381 40 HG22 VAL 5 1HG2 VAL 5 1.501 4.160 -4.828 41 HG23 VAL 5 2HG2 VAL 5 0.591 2.745 -4.302 42 H GLU 6 H GLU 6 1.000 4.658 -0.421 43 HA GLU 6 HA GLU 6 0.363 5.453 1.614 44 HB3 GLU 6 1HB GLU 6 0.703 7.748 2.130 45 HG3 GLU 6 1HG GLU 6 2.583 7.149 -0.143 46 H GLN 7 H GLN 7 -1.525 5.162 -0.800 47 HA GLN 7 HA GLN 7 -3.809 6.568 0.421 48 HB3 GLN 7 1HB GLN 7 -4.844 6.669 -1.786 49 HG3 GLN 7 1HG GLN 7 -2.117 7.826 -1.487 50 HE21 GLN 7 2HE2 GLN 7 -4.799 7.714 -3.802 51 HE22 GLN 7 1HE2 GLN 7 -3.858 8.171 -5.177 52 H CYS 8 H CYS 8 -5.433 5.340 1.128 53 HA CYS 8 HA CYS 8 -5.340 2.469 0.544 54 HB3 CYS 8 1HB CYS 8 -5.305 3.146 2.916 55 HG CYS 8 HG CYS 8 -6.674 5.584 2.928 56 H CYS 9 H CYS 9 -6.342 4.201 -1.454 57 HA CYS 9 HA CYS 9 -9.196 3.466 -1.450 58 HB3 CYS 9 1HB CYS 9 -9.091 5.451 -3.294 59 HG CYS 9 HG CYS 9 -10.940 6.581 -1.933 60 H THR 10 H THR 10 -6.190 3.557 -3.212 61 HA THR 10 HA THR 10 -7.294 2.661 -5.702 62 HB THR 10 HB THR 10 -4.868 2.197 -6.278 63 HG1 THR 10 HG1 THR 10 -3.412 2.385 -4.749 64 HG21 THR 10 3HG2 THR 10 -5.762 4.923 -5.358 65 HG22 THR 10 1HG2 THR 10 -5.794 4.261 -6.993 66 HG23 THR 10 2HG2 THR 10 -4.252 4.655 -6.230 67 H SER 11 H SER 11 -4.793 1.035 -3.767 68 HA SER 11 HA SER 11 -6.278 -1.362 -3.414 69 HB3 SER 11 1HB SER 11 -4.582 -2.702 -4.899 70 HG SER 11 HG SER 11 -6.756 -2.705 -5.393 71 H ILE 12 H ILE 12 -4.952 0.146 -1.610 72 HA ILE 12 HA ILE 12 -2.288 -0.347 -1.085 73 HB ILE 12 HB ILE 12 -3.859 1.172 0.204 74 HG13 ILE 12 1HG1 ILE 12 -1.506 -0.207 0.996 75 HG21 ILE 12 1HG2 ILE 12 -5.559 -0.564 0.662 76 HG22 ILE 12 2HG2 ILE 12 -4.420 -1.354 1.752 77 HG23 ILE 12 3HG2 ILE 12 -5.013 0.266 2.120 78 HD11 ILE 12 3HD1 ILE 12 -1.016 1.785 2.285 79 HD12 ILE 12 1HD1 ILE 12 -1.650 2.209 0.695 80 HD13 ILE 12 2HD1 ILE 12 -2.686 2.322 2.118 81 H CYS 13 H CYS 13 -5.028 -2.463 -0.700 82 HA CYS 13 HA CYS 13 -4.058 -4.333 1.094 83 HB3 CYS 13 1HB CYS 13 -5.574 -5.220 -1.337 84 HG CYS 13 HG CYS 13 -6.957 -7.009 0.098 85 H SER 14 H SER 14 -3.162 -3.767 -2.215 86 HA SER 14 HA SER 14 -1.997 -6.213 -2.871 87 HB3 SER 14 1HB SER 14 -1.259 -3.404 -3.719 88 HG SER 14 HG SER 14 0.344 -4.269 -4.743 89 H LEU 15 H LEU 15 -0.946 -3.743 -0.704 90 HA LEU 15 HA LEU 15 1.628 -5.140 -0.366 91 HB3 LEU 15 1HB LEU 15 1.593 -2.701 -1.195 92 HG LEU 15 HG LEU 15 0.075 -2.075 0.930 93 HD11 LEU 15 1HD1 LEU 15 2.841 -1.352 1.853 94 HD12 LEU 15 2HD1 LEU 15 1.993 -2.786 2.428 95 HD13 LEU 15 3HD1 LEU 15 1.313 -1.185 2.720 96 HD21 LEU 15 3HD2 LEU 15 1.251 0.259 0.673 97 HD22 LEU 15 1HD2 LEU 15 0.305 -0.429 -0.647 98 HD23 LEU 15 2HD2 LEU 15 2.065 -0.542 -0.672 99 H TYR 16 H TYR 16 -1.215 -3.842 1.164 100 HA TYR 16 HA TYR 16 -0.375 -3.947 3.845 101 HB3 TYR 16 1HB TYR 16 -3.192 -4.611 3.450 102 HD1 TYR 16 HD2 TYR 16 -1.616 -4.364 5.895 103 HD2 TYR 16 HD1 TYR 16 -3.555 -1.349 3.601 104 HE1 TYR 16 HE2 TYR 16 -1.802 -2.959 7.906 105 HE2 TYR 16 HE1 TYR 16 -3.744 0.064 5.606 106 HH TYR 16 HH TYR 16 -2.982 0.343 7.740 107 H GLN 17 H GLN 17 -1.782 -6.378 1.714 108 HA GLN 17 HA GLN 17 -2.249 -8.358 3.657 109 HB3 GLN 17 1HB GLN 17 -1.867 -9.878 1.511 110 HG3 GLN 17 1HG GLN 17 -4.145 -8.915 0.621 111 HE21 GLN 17 2HE2 GLN 17 -4.513 -9.168 4.020 112 HE22 GLN 17 1HE2 GLN 17 -4.942 -10.841 4.075 Start of MODEL 15 1 H1 LYS 1 H LYS 1 8.168 -3.324 1.058 2 HA LYS 1 HA LYS 1 9.366 -1.190 2.495 3 HB3 LYS 1 1HB LYS 1 10.296 -1.242 -0.349 4 HG3 LYS 1 1HG LYS 1 11.625 -0.151 2.121 5 HD3 LYS 1 1HD LYS 1 12.644 -0.636 -0.399 6 HE3 LYS 1 1HE LYS 1 12.135 2.324 -0.172 7 HZ1 LYS 1 3HZ LYS 1 14.053 1.903 -1.437 8 HZ2 LYS 1 1HZ LYS 1 12.825 2.162 -2.573 9 HZ3 LYS 1 2HZ LYS 1 13.354 0.590 -2.240 10 H ARG 2 H ARG 2 7.740 0.205 2.537 11 HA ARG 2 HA ARG 2 6.000 0.438 0.183 12 HB3 ARG 2 1HB ARG 2 4.339 1.381 1.671 13 HG3 ARG 2 1HG ARG 2 4.900 -1.189 1.716 14 HD3 ARG 2 1HD ARG 2 6.415 -0.343 3.870 15 HE ARG 2 HE ARG 2 3.974 -0.455 4.992 16 HH11 ARG 2 1HH1 ARG 2 6.753 -2.541 5.202 17 HH12 ARG 2 2HH1 ARG 2 6.406 -3.058 6.818 18 HH21 ARG 2 1HH2 ARG 2 3.507 -1.129 7.121 19 HH22 ARG 2 2HH2 ARG 2 4.559 -2.255 7.909 20 H GLY 3 H GLY 3 4.877 2.886 0.555 21 HA2 GLY 3 1HA GLY 3 5.476 5.209 0.872 22 HA3 GLY 3 2HA GLY 3 7.144 4.771 0.538 23 H ILE 4 H ILE 4 4.214 3.882 -1.245 24 HA ILE 4 HA ILE 4 5.299 5.341 -3.565 25 HB ILE 4 HB ILE 4 3.747 3.502 -4.765 26 HG13 ILE 4 1HG1 ILE 4 4.837 2.175 -2.274 27 HG21 ILE 4 1HG2 ILE 4 5.716 2.523 -5.525 28 HG22 ILE 4 2HG2 ILE 4 6.235 4.129 -5.015 29 HG23 ILE 4 3HG2 ILE 4 6.533 2.735 -3.977 30 HD11 ILE 4 3HD1 ILE 4 2.306 1.283 -2.562 31 HD12 ILE 4 1HD1 ILE 4 2.780 2.629 -1.525 32 HD13 ILE 4 2HD1 ILE 4 2.145 2.941 -3.140 33 H VAL 5 H VAL 5 2.564 4.665 -1.567 34 HA VAL 5 HA VAL 5 1.073 6.788 -2.881 35 HB VAL 5 HB VAL 5 -0.097 4.021 -2.552 36 HG11 VAL 5 1HG1 VAL 5 -1.327 6.622 -2.662 37 HG12 VAL 5 2HG1 VAL 5 -1.822 5.637 -4.040 38 HG13 VAL 5 3HG1 VAL 5 -2.065 5.042 -2.397 39 HG21 VAL 5 3HG2 VAL 5 1.350 4.177 -4.495 40 HG22 VAL 5 1HG2 VAL 5 -0.337 4.093 -5.000 41 HG23 VAL 5 2HG2 VAL 5 0.515 5.637 -5.026 42 H GLU 6 H GLU 6 0.828 4.231 -0.406 43 HA GLU 6 HA GLU 6 0.205 4.287 1.780 44 HB3 GLU 6 1HB GLU 6 0.705 6.224 3.078 45 HG3 GLU 6 1HG GLU 6 2.584 6.132 0.730 46 H GLN 7 H GLN 7 -1.725 4.773 -0.439 47 HA GLN 7 HA GLN 7 -3.854 6.053 1.148 48 HB3 GLN 7 1HB GLN 7 -4.360 5.883 -1.725 49 HG3 GLN 7 1HG GLN 7 -4.203 8.341 -0.011 50 HE21 GLN 7 2HE2 GLN 7 -3.436 8.712 -2.450 51 HE22 GLN 7 1HE2 GLN 7 -4.694 9.310 -3.471 52 H CYS 8 H CYS 8 -5.829 5.038 1.278 53 HA CYS 8 HA CYS 8 -5.823 2.218 0.514 54 HB3 CYS 8 1HB CYS 8 -7.577 1.916 2.122 55 HG CYS 8 HG CYS 8 -4.805 3.470 3.066 56 H CYS 9 H CYS 9 -6.202 4.175 -1.533 57 HA CYS 9 HA CYS 9 -8.998 3.623 -2.283 58 HB3 CYS 9 1HB CYS 9 -8.470 5.701 -3.863 59 HG CYS 9 HG CYS 9 -9.016 6.888 -0.792 60 H THR 10 H THR 10 -5.650 3.605 -3.236 61 HA THR 10 HA THR 10 -6.151 2.953 -5.988 62 HB THR 10 HB THR 10 -3.595 2.192 -5.684 63 HG1 THR 10 HG1 THR 10 -2.768 2.850 -3.852 64 HG21 THR 10 3HG2 THR 10 -4.476 4.005 -7.129 65 HG22 THR 10 1HG2 THR 10 -2.949 4.424 -6.356 66 HG23 THR 10 2HG2 THR 10 -4.461 5.084 -5.734 67 H SER 11 H SER 11 -4.292 1.067 -3.610 68 HA SER 11 HA SER 11 -5.900 -1.248 -3.755 69 HB3 SER 11 1HB SER 11 -3.369 -1.900 -5.129 70 HG SER 11 HG SER 11 -5.565 -2.723 -6.379 71 H ILE 12 H ILE 12 -4.712 0.186 -1.701 72 HA ILE 12 HA ILE 12 -2.255 -0.679 -0.766 73 HB ILE 12 HB ILE 12 -3.811 1.094 0.234 74 HG13 ILE 12 1HG1 ILE 12 -1.738 -0.496 1.352 75 HG21 ILE 12 1HG2 ILE 12 -5.481 0.523 1.694 76 HG22 ILE 12 2HG2 ILE 12 -5.600 -0.806 0.542 77 HG23 ILE 12 3HG2 ILE 12 -4.764 -1.041 2.077 78 HD11 ILE 12 3HD1 ILE 12 -1.553 1.898 0.967 79 HD12 ILE 12 1HD1 ILE 12 -2.759 2.199 2.218 80 HD13 ILE 12 2HD1 ILE 12 -1.200 1.491 2.647 81 H CYS 13 H CYS 13 -5.297 -2.352 -0.857 82 HA CYS 13 HA CYS 13 -4.851 -4.305 1.098 83 HB3 CYS 13 1HB CYS 13 -6.299 -5.585 -0.906 84 HG CYS 13 HG CYS 13 -7.106 -5.683 1.771 85 H SER 14 H SER 14 -3.409 -3.845 -1.974 86 HA SER 14 HA SER 14 -2.626 -6.579 -2.389 87 HB3 SER 14 1HB SER 14 -1.450 -4.114 -3.685 88 HG SER 14 HG SER 14 -1.723 -6.204 -5.298 89 H LEU 15 H LEU 15 -1.482 -3.987 -0.503 90 HA LEU 15 HA LEU 15 1.086 -5.377 -0.099 91 HB3 LEU 15 1HB LEU 15 1.083 -3.026 -1.142 92 HG LEU 15 HG LEU 15 -0.413 -2.165 0.893 93 HD11 LEU 15 1HD1 LEU 15 2.373 -2.253 1.907 94 HD12 LEU 15 2HD1 LEU 15 0.845 -2.415 2.770 95 HD13 LEU 15 3HD1 LEU 15 1.409 -0.821 2.271 96 HD21 LEU 15 3HD2 LEU 15 0.791 0.103 0.484 97 HD22 LEU 15 1HD2 LEU 15 -0.053 -0.690 -0.846 98 HD23 LEU 15 2HD2 LEU 15 1.703 -0.805 -0.722 99 H TYR 16 H TYR 16 -1.849 -4.756 1.249 100 HA TYR 16 HA TYR 16 -1.414 -3.963 3.854 101 HB3 TYR 16 1HB TYR 16 -3.336 -6.118 3.798 102 HD1 TYR 16 HD1 TYR 16 -3.342 -5.038 6.102 103 HD2 TYR 16 HD2 TYR 16 -4.617 -2.998 2.593 104 HE1 TYR 16 HE1 TYR 16 -4.556 -3.413 7.494 105 HE2 TYR 16 HE2 TYR 16 -5.832 -1.366 3.975 106 HH TYR 16 HH TYR 16 -6.347 -0.717 6.030 107 H GLN 17 H GLN 17 -1.061 -7.185 2.442 108 HA GLN 17 HA GLN 17 -0.099 -9.100 3.207 109 HB3 GLN 17 1HB GLN 17 1.871 -8.794 4.737 110 HG3 GLN 17 1HG GLN 17 2.637 -6.726 2.971 111 HE21 GLN 17 2HE2 GLN 17 4.698 -7.220 2.892 112 HE22 GLN 17 1HE2 GLN 17 5.366 -8.801 2.693 Start of MODEL 16 1 H1 LYS 1 H LYS 1 8.333 -3.848 -0.060 2 HA LYS 1 HA LYS 1 7.705 -2.488 2.052 3 HB3 LYS 1 1HB LYS 1 8.914 -0.510 0.306 4 HG3 LYS 1 1HG LYS 1 9.252 -1.251 2.881 5 HD3 LYS 1 1HD LYS 1 11.223 -2.739 1.233 6 HE3 LYS 1 1HE LYS 1 12.660 -2.656 3.432 7 HZ1 LYS 1 3HZ LYS 1 14.138 -1.527 2.212 8 HZ2 LYS 1 1HZ LYS 1 13.097 -0.219 1.945 9 HZ3 LYS 1 2HZ LYS 1 12.976 -1.606 0.985 10 H ARG 2 H ARG 2 7.160 -0.137 2.479 11 HA ARG 2 HA ARG 2 4.752 0.548 0.938 12 HB3 ARG 2 1HB ARG 2 3.973 1.718 2.905 13 HG3 ARG 2 1HG ARG 2 3.996 -0.913 2.819 14 HD3 ARG 2 1HD ARG 2 6.331 -0.514 4.201 15 HE ARG 2 HE ARG 2 5.640 -0.087 6.350 16 HH11 ARG 2 1HH1 ARG 2 3.711 -2.645 4.988 17 HH12 ARG 2 2HH1 ARG 2 2.955 -3.054 6.492 18 HH21 ARG 2 1HH2 ARG 2 4.652 -0.615 8.338 19 HH22 ARG 2 2HH2 ARG 2 3.490 -1.897 8.396 20 H GLY 3 H GLY 3 4.377 3.152 1.645 21 HA2 GLY 3 1HA GLY 3 5.079 5.319 1.281 22 HA3 GLY 3 2HA GLY 3 6.736 4.736 1.285 23 H ILE 4 H ILE 4 4.050 3.789 -0.821 24 HA ILE 4 HA ILE 4 5.591 4.841 -3.103 25 HB ILE 4 HB ILE 4 4.101 2.916 -4.272 26 HG13 ILE 4 1HG1 ILE 4 4.781 1.925 -1.495 27 HG21 ILE 4 1HG2 ILE 4 6.572 3.379 -4.402 28 HG22 ILE 4 2HG2 ILE 4 6.763 2.329 -2.997 29 HG23 ILE 4 3HG2 ILE 4 6.113 1.680 -4.503 30 HD11 ILE 4 3HD1 ILE 4 2.277 2.627 -2.837 31 HD12 ILE 4 1HD1 ILE 4 2.277 1.051 -2.045 32 HD13 ILE 4 2HD1 ILE 4 2.656 2.506 -1.120 33 H VAL 5 H VAL 5 2.512 4.519 -1.542 34 HA VAL 5 HA VAL 5 1.368 6.391 -3.493 35 HB VAL 5 HB VAL 5 -0.097 3.974 -2.425 36 HG11 VAL 5 1HG1 VAL 5 -1.939 4.669 -3.794 37 HG12 VAL 5 2HG1 VAL 5 -1.477 6.020 -2.759 38 HG13 VAL 5 3HG1 VAL 5 -1.001 6.006 -4.457 39 HG21 VAL 5 3HG2 VAL 5 1.613 4.300 -4.705 40 HG22 VAL 5 1HG2 VAL 5 0.780 2.855 -4.131 41 HG23 VAL 5 2HG2 VAL 5 -0.036 3.966 -5.232 42 H GLU 6 H GLU 6 1.129 4.880 -0.303 43 HA GLU 6 HA GLU 6 0.472 5.692 1.718 44 HB3 GLU 6 1HB GLU 6 0.688 8.021 2.171 45 HG3 GLU 6 1HG GLU 6 2.730 6.665 0.930 46 H GLN 7 H GLN 7 -1.421 5.251 -0.669 47 HA GLN 7 HA GLN 7 -3.760 6.573 0.542 48 HB3 GLN 7 1HB GLN 7 -4.819 6.571 -1.658 49 HG3 GLN 7 1HG GLN 7 -2.150 7.866 -1.411 50 HE21 GLN 7 2HE2 GLN 7 -4.839 7.564 -3.703 51 HE22 GLN 7 1HE2 GLN 7 -3.929 8.031 -5.097 52 H CYS 8 H CYS 8 -5.459 5.327 1.111 53 HA CYS 8 HA CYS 8 -5.124 2.436 0.829 54 HB3 CYS 8 1HB CYS 8 -5.482 3.261 3.092 55 HG CYS 8 HG CYS 8 -6.938 5.213 3.876 56 H CYS 9 H CYS 9 -6.066 4.196 -1.357 57 HA CYS 9 HA CYS 9 -8.732 3.008 -1.762 58 HB3 CYS 9 1HB CYS 9 -8.901 4.963 -3.496 59 HG CYS 9 HG CYS 9 -10.720 6.034 -2.046 60 H THR 10 H THR 10 -5.523 3.341 -2.938 61 HA THR 10 HA THR 10 -6.165 2.359 -5.597 62 HB THR 10 HB THR 10 -3.358 2.596 -4.579 63 HG1 THR 10 HG1 THR 10 -5.134 4.722 -5.208 64 HG21 THR 10 3HG2 THR 10 -4.366 1.901 -6.989 65 HG22 THR 10 1HG2 THR 10 -2.791 2.662 -6.768 66 HG23 THR 10 2HG2 THR 10 -4.190 3.643 -7.208 67 H SER 11 H SER 11 -7.027 0.519 -3.835 68 HA SER 11 HA SER 11 -6.880 -1.658 -3.176 69 HB3 SER 11 1HB SER 11 -4.848 -2.356 -5.203 70 HG SER 11 HG SER 11 -6.171 -3.935 -4.298 71 H ILE 12 H ILE 12 -5.230 0.018 -1.718 72 HA ILE 12 HA ILE 12 -2.552 -0.611 -1.508 73 HB ILE 12 HB ILE 12 -3.875 1.130 -0.190 74 HG13 ILE 12 1HG1 ILE 12 -1.455 -0.251 0.365 75 HG21 ILE 12 1HG2 ILE 12 -4.725 0.498 1.971 76 HG22 ILE 12 2HG2 ILE 12 -5.510 -0.484 0.735 77 HG23 ILE 12 3HG2 ILE 12 -4.222 -1.173 1.723 78 HD11 ILE 12 3HD1 ILE 12 -0.725 1.857 1.344 79 HD12 ILE 12 1HD1 ILE 12 -1.557 2.109 -0.191 80 HD13 ILE 12 2HD1 ILE 12 -2.389 2.442 1.328 81 H CYS 13 H CYS 13 -5.324 -2.477 -0.532 82 HA CYS 13 HA CYS 13 -4.225 -4.216 1.319 83 HB3 CYS 13 1HB CYS 13 -6.586 -4.259 0.860 84 HG CYS 13 HG CYS 13 -6.986 -3.507 -1.719 85 H SER 14 H SER 14 -3.753 -4.057 -2.120 86 HA SER 14 HA SER 14 -2.823 -6.633 -2.643 87 HB3 SER 14 1HB SER 14 -1.685 -5.655 -4.583 88 HG SER 14 HG SER 14 -3.505 -5.028 -5.525 89 H LEU 15 H LEU 15 -1.357 -4.034 -0.917 90 HA LEU 15 HA LEU 15 1.159 -5.560 -0.758 91 HB3 LEU 15 1HB LEU 15 1.146 -3.225 -1.844 92 HG LEU 15 HG LEU 15 -0.035 -2.278 0.376 93 HD11 LEU 15 1HD1 LEU 15 2.643 -1.256 0.970 94 HD12 LEU 15 2HD1 LEU 15 2.399 -2.950 1.393 95 HD13 LEU 15 3HD1 LEU 15 1.332 -1.713 2.055 96 HD21 LEU 15 3HD2 LEU 15 1.163 -0.063 -0.281 97 HD22 LEU 15 1HD2 LEU 15 0.094 -0.857 -1.438 98 HD23 LEU 15 2HD2 LEU 15 1.843 -1.034 -1.587 99 H TYR 16 H TYR 16 -1.375 -3.918 0.968 100 HA TYR 16 HA TYR 16 -0.257 -3.699 3.502 101 HB3 TYR 16 1HB TYR 16 -3.072 -4.554 3.469 102 HD1 TYR 16 HD2 TYR 16 -1.824 -4.299 5.882 103 HD2 TYR 16 HD1 TYR 16 -3.051 -1.110 3.344 104 HE1 TYR 16 HE2 TYR 16 -1.901 -2.790 7.823 105 HE2 TYR 16 HE1 TYR 16 -3.129 0.407 5.278 106 HH TYR 16 HH TYR 16 -2.738 0.641 7.451 107 H GLN 17 H GLN 17 -1.782 -6.467 1.932 108 HA GLN 17 HA GLN 17 -1.426 -8.123 4.292 109 HB3 GLN 17 1HB GLN 17 -3.449 -8.267 2.787 110 HG3 GLN 17 1HG GLN 17 -1.837 -8.340 0.689 111 HE21 GLN 17 2HE2 GLN 17 -3.226 -11.425 1.779 112 HE22 GLN 17 1HE2 GLN 17 -1.975 -12.415 1.118 Start of MODEL 17 1 H1 LYS 1 H LYS 1 7.190 -4.245 2.348 2 HA LYS 1 HA LYS 1 8.356 -1.955 3.598 3 HB3 LYS 1 1HB LYS 1 9.315 -2.551 0.799 4 HG3 LYS 1 1HG LYS 1 10.944 -0.823 2.460 5 HD3 LYS 1 1HD LYS 1 9.664 -0.663 -0.257 6 HE3 LYS 1 1HE LYS 1 11.750 1.287 0.487 7 HZ1 LYS 1 3HZ LYS 1 11.018 1.697 -1.604 8 HZ2 LYS 1 1HZ LYS 1 9.899 2.653 -0.773 9 HZ3 LYS 1 2HZ LYS 1 9.458 1.113 -1.313 10 H ARG 2 H ARG 2 7.309 -0.089 3.037 11 HA ARG 2 HA ARG 2 5.442 -0.198 0.772 12 HB3 ARG 2 1HB ARG 2 4.078 -0.698 2.681 13 HG3 ARG 2 1HG ARG 2 3.894 1.216 4.452 14 HD3 ARG 2 1HD ARG 2 6.122 -0.055 5.463 15 HE ARG 2 HE ARG 2 3.291 -0.483 5.691 16 HH11 ARG 2 1HH1 ARG 2 6.442 -1.629 6.627 17 HH12 ARG 2 2HH1 ARG 2 5.876 -2.407 8.069 18 HH21 ARG 2 1HH2 ARG 2 2.532 -1.504 7.585 19 HH22 ARG 2 2HH2 ARG 2 3.651 -2.335 8.610 20 H GLY 3 H GLY 3 4.313 2.208 0.824 21 HA2 GLY 3 1HA GLY 3 4.808 4.560 1.091 22 HA3 GLY 3 2HA GLY 3 6.518 4.152 1.056 23 H ILE 4 H ILE 4 3.774 3.361 -1.077 24 HA ILE 4 HA ILE 4 5.322 4.511 -3.307 25 HB ILE 4 HB ILE 4 3.705 2.765 -4.584 26 HG13 ILE 4 1HG1 ILE 4 4.391 1.522 -1.913 27 HG21 ILE 4 1HG2 ILE 4 6.498 2.767 -3.680 28 HG22 ILE 4 2HG2 ILE 4 5.872 1.189 -4.160 29 HG23 ILE 4 3HG2 ILE 4 5.825 2.538 -5.295 30 HD11 ILE 4 3HD1 ILE 4 1.899 2.457 -3.130 31 HD12 ILE 4 1HD1 ILE 4 1.833 0.825 -2.466 32 HD13 ILE 4 2HD1 ILE 4 2.308 2.178 -1.437 33 H VAL 5 H VAL 5 2.263 4.225 -1.700 34 HA VAL 5 HA VAL 5 1.182 6.305 -3.466 35 HB VAL 5 HB VAL 5 -0.391 3.890 -2.555 36 HG11 VAL 5 1HG1 VAL 5 -1.223 6.122 -4.401 37 HG12 VAL 5 2HG1 VAL 5 -2.221 4.788 -3.817 38 HG13 VAL 5 3HG1 VAL 5 -1.660 6.028 -2.696 39 HG21 VAL 5 3HG2 VAL 5 0.393 2.865 -4.366 40 HG22 VAL 5 1HG2 VAL 5 -0.386 4.101 -5.353 41 HG23 VAL 5 2HG2 VAL 5 1.289 4.306 -4.844 42 H GLU 6 H GLU 6 0.921 4.555 -0.401 43 HA GLU 6 HA GLU 6 0.348 5.233 1.693 44 HB3 GLU 6 1HB GLU 6 0.723 7.494 2.330 45 HG3 GLU 6 1HG GLU 6 2.537 7.091 -0.034 46 H GLN 7 H GLN 7 -1.612 5.095 -0.674 47 HA GLN 7 HA GLN 7 -3.846 6.448 0.689 48 HB3 GLN 7 1HB GLN 7 -4.944 6.678 -1.478 49 HG3 GLN 7 1HG GLN 7 -2.204 7.799 -1.188 50 HE21 GLN 7 2HE2 GLN 7 -4.914 7.747 -3.465 51 HE22 GLN 7 1HE2 GLN 7 -4.007 8.296 -4.827 52 H CYS 8 H CYS 8 -5.687 5.296 1.076 53 HA CYS 8 HA CYS 8 -5.520 2.411 0.556 54 HB3 CYS 8 1HB CYS 8 -6.978 2.093 2.435 55 HG CYS 8 HG CYS 8 -5.672 2.926 4.672 56 H CYS 9 H CYS 9 -6.360 4.225 -1.492 57 HA CYS 9 HA CYS 9 -9.184 3.432 -1.770 58 HB3 CYS 9 1HB CYS 9 -9.020 5.460 -3.522 59 HG CYS 9 HG CYS 9 -10.511 7.086 -2.051 60 H THR 10 H THR 10 -6.032 3.594 -3.232 61 HA THR 10 HA THR 10 -6.882 2.776 -5.846 62 HB THR 10 HB THR 10 -4.125 2.780 -4.603 63 HG1 THR 10 HG1 THR 10 -4.620 4.870 -4.849 64 HG21 THR 10 3HG2 THR 10 -3.850 2.973 -7.342 65 HG22 THR 10 1HG2 THR 10 -5.119 1.766 -7.146 66 HG23 THR 10 2HG2 THR 10 -3.552 1.531 -6.370 67 H SER 11 H SER 11 -4.571 1.106 -3.720 68 HA SER 11 HA SER 11 -6.061 -1.311 -3.595 69 HB3 SER 11 1HB SER 11 -4.210 -2.592 -4.940 70 HG SER 11 HG SER 11 -5.485 -2.005 -6.932 71 H ILE 12 H ILE 12 -4.899 0.197 -1.644 72 HA ILE 12 HA ILE 12 -2.299 -0.374 -0.882 73 HB ILE 12 HB ILE 12 -3.949 1.218 0.233 74 HG13 ILE 12 1HG1 ILE 12 -1.684 -0.177 1.228 75 HG21 ILE 12 1HG2 ILE 12 -5.456 0.480 1.810 76 HG22 ILE 12 2HG2 ILE 12 -5.563 -0.795 0.598 77 HG23 ILE 12 3HG2 ILE 12 -4.610 -1.047 2.060 78 HD11 ILE 12 3HD1 ILE 12 -1.760 2.231 0.863 79 HD12 ILE 12 1HD1 ILE 12 -2.905 2.397 2.195 80 HD13 ILE 12 2HD1 ILE 12 -1.261 1.839 2.509 81 H CYS 13 H CYS 13 -5.132 -2.385 -0.765 82 HA CYS 13 HA CYS 13 -4.319 -4.270 1.139 83 HB3 CYS 13 1HB CYS 13 -5.776 -5.769 -0.616 84 HG CYS 13 HG CYS 13 -6.666 -5.774 1.941 85 H SER 14 H SER 14 -3.174 -3.653 -2.026 86 HA SER 14 HA SER 14 -2.142 -6.278 -2.547 87 HB3 SER 14 1HB SER 14 -1.634 -3.591 -3.836 88 HG SER 14 HG SER 14 0.007 -4.506 -4.753 89 H LEU 15 H LEU 15 -1.143 -3.632 -0.659 90 HA LEU 15 HA LEU 15 1.572 -4.759 -0.459 91 HB3 LEU 15 1HB LEU 15 1.243 -2.384 -1.411 92 HG LEU 15 HG LEU 15 -0.155 -1.753 0.772 93 HD11 LEU 15 1HD1 LEU 15 1.649 -0.281 2.051 94 HD12 LEU 15 2HD1 LEU 15 2.696 -1.613 1.563 95 HD13 LEU 15 3HD1 LEU 15 1.261 -1.932 2.536 96 HD21 LEU 15 3HD2 LEU 15 1.805 0.180 -0.447 97 HD22 LEU 15 1HD2 LEU 15 0.213 0.528 0.227 98 HD23 LEU 15 2HD2 LEU 15 0.354 -0.384 -1.276 99 H TYR 16 H TYR 16 -1.323 -4.452 1.091 100 HA TYR 16 HA TYR 16 -0.789 -3.708 3.691 101 HB3 TYR 16 1HB TYR 16 -2.515 -6.001 3.726 102 HD1 TYR 16 HD1 TYR 16 -2.689 -5.027 6.001 103 HD2 TYR 16 HD2 TYR 16 -3.952 -2.887 2.547 104 HE1 TYR 16 HE1 TYR 16 -3.973 -3.490 7.430 105 HE2 TYR 16 HE2 TYR 16 -5.237 -1.343 3.967 106 HH TYR 16 HH TYR 16 -5.630 -0.677 6.077 107 H GLN 17 H GLN 17 -0.233 -6.830 2.134 108 HA GLN 17 HA GLN 17 0.915 -8.687 2.779 109 HB3 GLN 17 1HB GLN 17 2.940 -8.181 4.280 110 HG3 GLN 17 1HG GLN 17 3.634 -6.353 2.313 111 HE21 GLN 17 2HE2 GLN 17 2.876 -9.654 1.448 112 HE22 GLN 17 1HE2 GLN 17 4.493 -10.254 1.544 Start of MODEL 18 1 H1 LYS 1 H LYS 1 6.722 -0.769 5.408 2 HA LYS 1 HA LYS 1 9.139 0.878 5.467 3 HB3 LYS 1 1HB LYS 1 9.755 -1.462 6.111 4 HG3 LYS 1 1HG LYS 1 9.734 -2.541 3.448 5 HD3 LYS 1 1HD LYS 1 8.714 -3.410 6.144 6 HE3 LYS 1 1HE LYS 1 7.589 -4.339 3.888 7 HZ1 LYS 1 3HZ LYS 1 10.188 -5.598 4.059 8 HZ2 LYS 1 1HZ LYS 1 9.133 -5.465 2.743 9 HZ3 LYS 1 2HZ LYS 1 8.894 -6.675 3.900 10 H ARG 2 H ARG 2 6.484 0.991 4.146 11 HA ARG 2 HA ARG 2 7.272 0.724 1.329 12 HB3 ARG 2 1HB ARG 2 4.911 0.844 0.796 13 HG3 ARG 2 1HG ARG 2 5.950 -1.314 1.886 14 HD3 ARG 2 1HD ARG 2 4.872 -0.130 4.138 15 HE ARG 2 HE ARG 2 2.675 -1.246 3.065 16 HH11 ARG 2 1HH1 ARG 2 4.674 -2.132 5.773 17 HH12 ARG 2 2HH1 ARG 2 3.378 -2.867 6.658 18 HH21 ARG 2 1HH2 ARG 2 0.960 -2.212 4.219 19 HH22 ARG 2 2HH2 ARG 2 1.266 -2.913 5.772 20 H GLY 3 H GLY 3 5.629 2.523 0.120 21 HA2 GLY 3 1HA GLY 3 5.276 5.050 1.029 22 HA3 GLY 3 2HA GLY 3 6.998 5.001 0.684 23 H ILE 4 H ILE 4 4.371 3.414 -1.078 24 HA ILE 4 HA ILE 4 5.319 4.678 -3.529 25 HB ILE 4 HB ILE 4 3.102 2.652 -3.343 26 HG13 ILE 4 1HG1 ILE 4 6.032 2.292 -3.005 27 HG21 ILE 4 1HG2 ILE 4 4.378 4.060 -5.456 28 HG22 ILE 4 2HG2 ILE 4 4.776 2.349 -5.608 29 HG23 ILE 4 3HG2 ILE 4 3.089 2.860 -5.551 30 HD11 ILE 4 3HD1 ILE 4 3.816 1.601 -1.527 31 HD12 ILE 4 1HD1 ILE 4 4.295 0.087 -2.293 32 HD13 ILE 4 2HD1 ILE 4 5.453 0.983 -1.310 33 H VAL 5 H VAL 5 2.120 4.025 -2.079 34 HA VAL 5 HA VAL 5 1.176 6.547 -3.279 35 HB VAL 5 HB VAL 5 -0.586 4.228 -2.505 36 HG11 VAL 5 1HG1 VAL 5 -1.279 6.197 -4.610 37 HG12 VAL 5 2HG1 VAL 5 -2.312 5.381 -3.435 38 HG13 VAL 5 3HG1 VAL 5 -1.317 6.749 -2.936 39 HG21 VAL 5 3HG2 VAL 5 -0.632 3.614 -4.877 40 HG22 VAL 5 1HG2 VAL 5 0.588 4.841 -5.216 41 HG23 VAL 5 2HG2 VAL 5 0.988 3.457 -4.200 42 H GLU 6 H GLU 6 1.208 4.522 -0.414 43 HA GLU 6 HA GLU 6 0.768 4.953 1.776 44 HB3 GLU 6 1HB GLU 6 1.143 7.168 2.608 45 HG3 GLU 6 1HG GLU 6 2.954 7.639 0.419 46 H GLN 7 H GLN 7 -1.389 4.993 -0.392 47 HA GLN 7 HA GLN 7 -3.500 6.215 1.263 48 HB3 GLN 7 1HB GLN 7 -4.801 6.405 -0.891 49 HG3 GLN 7 1HG GLN 7 -2.230 7.935 -1.084 50 HE21 GLN 7 2HE2 GLN 7 -3.417 7.530 -3.343 51 HE22 GLN 7 1HE2 GLN 7 -4.428 8.846 -3.823 52 H CYS 8 H CYS 8 -5.673 5.177 0.920 53 HA CYS 8 HA CYS 8 -5.365 2.265 0.591 54 HB3 CYS 8 1HB CYS 8 -5.727 2.634 2.906 55 HG CYS 8 HG CYS 8 -7.291 4.281 4.268 56 H CYS 9 H CYS 9 -6.056 4.083 -1.495 57 HA CYS 9 HA CYS 9 -8.860 3.310 -1.977 58 HB3 CYS 9 1HB CYS 9 -8.319 5.379 -3.741 59 HG CYS 9 HG CYS 9 -10.504 4.787 -1.515 60 H THR 10 H THR 10 -5.605 3.305 -3.128 61 HA THR 10 HA THR 10 -6.374 2.368 -5.779 62 HB THR 10 HB THR 10 -3.530 2.474 -4.854 63 HG1 THR 10 HG1 THR 10 -5.240 4.672 -5.371 64 HG21 THR 10 3HG2 THR 10 -4.467 1.707 -7.173 65 HG22 THR 10 1HG2 THR 10 -3.026 2.721 -7.096 66 HG23 THR 10 2HG2 THR 10 -4.591 3.439 -7.477 67 H SER 11 H SER 11 -7.187 0.646 -3.770 68 HA SER 11 HA SER 11 -7.087 -1.515 -3.047 69 HB3 SER 11 1HB SER 11 -5.428 -2.453 -5.290 70 HG SER 11 HG SER 11 -8.151 -3.005 -4.910 71 H ILE 12 H ILE 12 -5.079 0.138 -1.988 72 HA ILE 12 HA ILE 12 -2.476 -0.823 -2.134 73 HB ILE 12 HB ILE 12 -3.361 1.247 -0.895 74 HG13 ILE 12 1HG1 ILE 12 -1.032 -0.364 -0.556 75 HG21 ILE 12 1HG2 ILE 12 -3.835 1.005 1.450 76 HG22 ILE 12 2HG2 ILE 12 -4.936 -0.024 0.534 77 HG23 ILE 12 3HG2 ILE 12 -3.554 -0.734 1.368 78 HD11 ILE 12 3HD1 ILE 12 -1.163 2.480 0.327 79 HD12 ILE 12 1HD1 ILE 12 0.130 1.621 -0.508 80 HD13 ILE 12 2HD1 ILE 12 -1.336 2.072 -1.380 81 H CYS 13 H CYS 13 -5.261 -2.189 -0.612 82 HA CYS 13 HA CYS 13 -4.190 -3.771 1.375 83 HB3 CYS 13 1HB CYS 13 -6.590 -3.608 0.996 84 HG CYS 13 HG CYS 13 -7.465 -3.464 -1.455 85 H SER 14 H SER 14 -4.009 -4.167 -2.083 86 HA SER 14 HA SER 14 -3.322 -6.854 -2.274 87 HB3 SER 14 1HB SER 14 -2.973 -4.451 -3.949 88 HG SER 14 HG SER 14 -1.530 -6.703 -4.767 89 H LEU 15 H LEU 15 -1.481 -4.153 -1.130 90 HA LEU 15 HA LEU 15 0.884 -5.891 -0.865 91 HB3 LEU 15 1HB LEU 15 0.984 -3.766 -2.327 92 HG LEU 15 HG LEU 15 0.091 -2.348 -0.252 93 HD11 LEU 15 1HD1 LEU 15 1.569 -2.132 1.386 94 HD12 LEU 15 2HD1 LEU 15 2.636 -1.295 0.260 95 HD13 LEU 15 3HD1 LEU 15 2.778 -3.039 0.478 96 HD21 LEU 15 3HD2 LEU 15 0.786 -0.438 -1.399 97 HD22 LEU 15 1HD2 LEU 15 0.727 -1.683 -2.647 98 HD23 LEU 15 2HD2 LEU 15 2.277 -1.201 -1.955 99 H TYR 16 H TYR 16 -1.496 -4.058 0.756 100 HA TYR 16 HA TYR 16 -0.124 -3.414 3.132 101 HB3 TYR 16 1HB TYR 16 -3.030 -4.084 3.222 102 HD1 TYR 16 HD1 TYR 16 -1.714 -3.991 5.641 103 HD2 TYR 16 HD2 TYR 16 -2.748 -0.674 3.187 104 HE1 TYR 16 HE1 TYR 16 -1.666 -2.523 7.614 105 HE2 TYR 16 HE2 TYR 16 -2.702 0.804 5.152 106 HH TYR 16 HH TYR 16 -1.862 -0.448 8.369 107 H GLN 17 H GLN 17 -2.002 -6.255 2.171 108 HA GLN 17 HA GLN 17 -2.432 -8.221 3.297 109 HB3 GLN 17 1HB GLN 17 -0.360 -8.737 2.214 110 HG3 GLN 17 1HG GLN 17 1.037 -7.495 4.574 111 HE21 GLN 17 2HE2 GLN 17 2.358 -9.198 5.076 112 HE22 GLN 17 1HE2 GLN 17 3.555 -9.818 3.995 Start of MODEL 19 1 H1 LYS 1 H LYS 1 10.646 -1.775 4.293 2 HA LYS 1 HA LYS 1 8.726 0.019 5.559 3 HB3 LYS 1 1HB LYS 1 11.296 0.613 4.076 4 HG3 LYS 1 1HG LYS 1 10.482 2.605 5.981 5 HD3 LYS 1 1HD LYS 1 10.682 3.002 3.022 6 HE3 LYS 1 1HE LYS 1 11.035 4.585 5.484 7 HZ1 LYS 1 3HZ LYS 1 13.261 4.755 4.844 8 HZ2 LYS 1 1HZ LYS 1 12.535 6.126 4.169 9 HZ3 LYS 1 2HZ LYS 1 12.894 4.794 3.193 10 H ARG 2 H ARG 2 6.897 0.125 4.367 11 HA ARG 2 HA ARG 2 6.943 0.185 1.492 12 HB3 ARG 2 1HB ARG 2 4.619 0.081 1.587 13 HG3 ARG 2 1HG ARG 2 3.945 -1.431 3.335 14 HD3 ARG 2 1HD ARG 2 6.426 -2.702 3.297 15 HE ARG 2 HE ARG 2 3.975 -2.984 1.804 16 HH11 ARG 2 1HH1 ARG 2 7.203 -4.182 2.315 17 HH12 ARG 2 2HH1 ARG 2 6.860 -5.756 1.678 18 HH21 ARG 2 1HH2 ARG 2 3.511 -5.053 0.962 19 HH22 ARG 2 2HH2 ARG 2 4.760 -6.250 0.906 20 H GLY 3 H GLY 3 5.106 2.014 0.733 21 HA2 GLY 3 1HA GLY 3 4.746 4.476 1.382 22 HA3 GLY 3 2HA GLY 3 6.500 4.544 1.306 23 H ILE 4 H ILE 4 4.273 2.814 -0.834 24 HA ILE 4 HA ILE 4 5.531 4.087 -3.124 25 HB ILE 4 HB ILE 4 3.306 2.059 -3.212 26 HG13 ILE 4 1HG1 ILE 4 6.176 1.728 -2.531 27 HG21 ILE 4 1HG2 ILE 4 4.775 3.484 -5.172 28 HG22 ILE 4 2HG2 ILE 4 5.241 1.787 -5.274 29 HG23 ILE 4 3HG2 ILE 4 3.545 2.244 -5.410 30 HD11 ILE 4 3HD1 ILE 4 5.414 0.387 -0.938 31 HD12 ILE 4 1HD1 ILE 4 3.808 0.990 -1.344 32 HD13 ILE 4 2HD1 ILE 4 4.396 -0.508 -2.065 33 H VAL 5 H VAL 5 2.143 3.441 -2.195 34 HA VAL 5 HA VAL 5 1.383 5.916 -3.595 35 HB VAL 5 HB VAL 5 -0.483 3.682 -2.815 36 HG11 VAL 5 1HG1 VAL 5 -2.063 4.711 -4.177 37 HG12 VAL 5 2HG1 VAL 5 -1.269 6.073 -3.384 38 HG13 VAL 5 3HG1 VAL 5 -0.848 5.651 -5.044 39 HG21 VAL 5 3HG2 VAL 5 1.233 2.777 -4.295 40 HG22 VAL 5 1HG2 VAL 5 -0.318 2.886 -5.124 41 HG23 VAL 5 2HG2 VAL 5 0.939 4.078 -5.448 42 H GLU 6 H GLU 6 0.980 4.080 -0.613 43 HA GLU 6 HA GLU 6 0.288 4.672 1.472 44 HB3 GLU 6 1HB GLU 6 0.805 6.867 2.253 45 HG3 GLU 6 1HG GLU 6 2.872 7.074 0.254 46 H GLN 7 H GLN 7 -1.577 4.736 -0.919 47 HA GLN 7 HA GLN 7 -3.726 6.303 0.347 48 HB3 GLN 7 1HB GLN 7 -4.738 6.415 -1.957 49 HG3 GLN 7 1HG GLN 7 -2.242 7.722 -2.546 50 HE21 GLN 7 2HE2 GLN 7 -5.393 8.173 -0.981 51 HE22 GLN 7 1HE2 GLN 7 -5.908 9.466 -2.003 52 H CYS 8 H CYS 8 -5.381 5.159 1.092 53 HA CYS 8 HA CYS 8 -5.592 2.340 0.346 54 HB3 CYS 8 1HB CYS 8 -6.890 2.043 2.330 55 HG CYS 8 HG CYS 8 -4.127 3.943 2.731 56 H CYS 9 H CYS 9 -6.443 4.418 -1.490 57 HA CYS 9 HA CYS 9 -9.321 3.797 -1.616 58 HB3 CYS 9 1HB CYS 9 -9.232 5.990 -3.128 59 HG CYS 9 HG CYS 9 -10.993 6.800 -1.452 60 H THR 10 H THR 10 -6.550 2.848 -2.861 61 HA THR 10 HA THR 10 -7.613 2.602 -5.601 62 HB THR 10 HB THR 10 -5.725 3.694 -6.180 63 HG1 THR 10 HG1 THR 10 -4.023 2.248 -6.590 64 HG21 THR 10 3HG2 THR 10 -4.713 2.881 -3.478 65 HG22 THR 10 1HG2 THR 10 -4.999 4.498 -4.118 66 HG23 THR 10 2HG2 THR 10 -3.617 3.560 -4.682 67 H SER 11 H SER 11 -5.196 1.032 -3.494 68 HA SER 11 HA SER 11 -6.473 -1.448 -3.350 69 HB3 SER 11 1HB SER 11 -4.192 -1.893 -5.167 70 HG SER 11 HG SER 11 -5.356 -3.606 -5.628 71 H ILE 12 H ILE 12 -5.077 0.203 -1.605 72 HA ILE 12 HA ILE 12 -2.408 -0.373 -1.143 73 HB ILE 12 HB ILE 12 -3.908 1.297 0.084 74 HG13 ILE 12 1HG1 ILE 12 -1.522 -0.050 0.839 75 HG21 ILE 12 1HG2 ILE 12 -4.388 -1.083 1.869 76 HG22 ILE 12 2HG2 ILE 12 -4.954 0.566 2.126 77 HG23 ILE 12 3HG2 ILE 12 -5.587 -0.384 0.782 78 HD11 ILE 12 3HD1 ILE 12 -2.613 2.584 1.801 79 HD12 ILE 12 1HD1 ILE 12 -0.942 2.037 1.943 80 HD13 ILE 12 2HD1 ILE 12 -1.643 2.330 0.351 81 H CYS 13 H CYS 13 -5.223 -2.327 -0.580 82 HA CYS 13 HA CYS 13 -4.195 -4.129 1.306 83 HB3 CYS 13 1HB CYS 13 -6.594 -3.949 0.615 84 HG CYS 13 HG CYS 13 -5.665 -5.797 -2.113 85 H SER 14 H SER 14 -3.439 -3.676 -1.994 86 HA SER 14 HA SER 14 -2.486 -6.357 -2.464 87 HB3 SER 14 1HB SER 14 -1.439 -4.384 -4.309 88 HG SER 14 HG SER 14 -3.287 -5.751 -5.475 89 H LEU 15 H LEU 15 -1.277 -3.562 -0.974 90 HA LEU 15 HA LEU 15 1.469 -4.618 -1.132 91 HB3 LEU 15 1HB LEU 15 0.933 -2.337 -2.199 92 HG LEU 15 HG LEU 15 -0.156 -1.555 0.106 93 HD11 LEU 15 1HD1 LEU 15 1.513 -1.571 1.649 94 HD12 LEU 15 2HD1 LEU 15 1.755 0.052 1.000 95 HD13 LEU 15 3HD1 LEU 15 2.777 -1.277 0.453 96 HD21 LEU 15 3HD2 LEU 15 1.527 0.203 -1.677 97 HD22 LEU 15 1HD2 LEU 15 0.223 0.740 -0.619 98 HD23 LEU 15 2HD2 LEU 15 -0.133 -0.303 -1.995 99 H TYR 16 H TYR 16 -1.149 -4.257 0.835 100 HA TYR 16 HA TYR 16 -0.066 -3.355 3.263 101 HB3 TYR 16 1HB TYR 16 -2.040 -5.333 3.805 102 HD1 TYR 16 HD1 TYR 16 -0.783 -3.322 5.449 103 HD2 TYR 16 HD2 TYR 16 -4.203 -2.977 2.942 104 HE1 TYR 16 HE1 TYR 16 -1.610 -1.470 6.841 105 HE2 TYR 16 HE2 TYR 16 -5.039 -1.124 4.326 106 HH TYR 16 HH TYR 16 -3.484 -0.229 7.331 107 H GLN 17 H GLN 17 -0.457 -6.656 1.996 108 HA GLN 17 HA GLN 17 0.460 -8.646 2.619 109 HB3 GLN 17 1HB GLN 17 2.952 -8.185 3.562 110 HG3 GLN 17 1HG GLN 17 3.490 -7.726 0.985 111 HE21 GLN 17 2HE2 GLN 17 1.499 -10.451 0.909 112 HE22 GLN 17 1HE2 GLN 17 2.687 -11.638 1.314 Start of MODEL 20 1 H1 LYS 1 H LYS 1 9.019 -2.095 -0.619 2 HA LYS 1 HA LYS 1 9.389 -1.472 2.226 3 HB3 LYS 1 1HB LYS 1 10.489 0.297 0.048 4 HG3 LYS 1 1HG LYS 1 10.925 0.143 3.017 5 HD3 LYS 1 1HD LYS 1 12.671 1.171 0.869 6 HE3 LYS 1 1HE LYS 1 11.598 3.199 2.029 7 HZ1 LYS 1 3HZ LYS 1 13.521 3.054 4.142 8 HZ2 LYS 1 1HZ LYS 1 12.325 1.867 4.292 9 HZ3 LYS 1 2HZ LYS 1 11.890 3.499 4.198 10 H ARG 2 H ARG 2 8.493 0.661 2.823 11 HA ARG 2 HA ARG 2 5.954 1.067 1.472 12 HB3 ARG 2 1HB ARG 2 5.198 2.033 3.415 13 HG3 ARG 2 1HG ARG 2 6.125 0.971 5.387 14 HD3 ARG 2 1HD ARG 2 6.485 -1.416 4.139 15 HE ARG 2 HE ARG 2 3.737 -0.548 4.221 16 HH11 ARG 2 1HH1 ARG 2 6.492 -1.596 6.072 17 HH12 ARG 2 2HH1 ARG 2 5.546 -2.141 7.417 18 HH21 ARG 2 1HH2 ARG 2 2.480 -1.260 5.986 19 HH22 ARG 2 2HH2 ARG 2 3.263 -1.950 7.368 20 H GLY 3 H GLY 3 5.361 3.670 1.873 21 HA2 GLY 3 1HA GLY 3 5.723 5.826 1.135 22 HA3 GLY 3 2HA GLY 3 7.435 5.445 1.014 23 H ILE 4 H ILE 4 4.696 3.889 -0.609 24 HA ILE 4 HA ILE 4 5.845 4.766 -3.178 25 HB ILE 4 HB ILE 4 4.502 2.555 -3.916 26 HG13 ILE 4 1HG1 ILE 4 5.501 2.028 -1.110 27 HG21 ILE 4 1HG2 ILE 4 7.253 3.270 -3.401 28 HG22 ILE 4 2HG2 ILE 4 6.985 1.540 -3.190 29 HG23 ILE 4 3HG2 ILE 4 6.565 2.316 -4.715 30 HD11 ILE 4 3HD1 ILE 4 2.832 2.316 -2.283 31 HD12 ILE 4 1HD1 ILE 4 3.059 0.887 -1.274 32 HD13 ILE 4 2HD1 ILE 4 3.370 2.493 -0.613 33 H VAL 5 H VAL 5 3.025 4.419 -1.213 34 HA VAL 5 HA VAL 5 1.497 5.994 -3.118 35 HB VAL 5 HB VAL 5 0.487 3.326 -2.123 36 HG11 VAL 5 1HG1 VAL 5 -0.922 5.679 -2.873 37 HG12 VAL 5 2HG1 VAL 5 -1.182 4.453 -4.115 38 HG13 VAL 5 3HG1 VAL 5 -1.569 4.100 -2.430 39 HG21 VAL 5 3HG2 VAL 5 0.417 2.733 -4.511 40 HG22 VAL 5 1HG2 VAL 5 1.173 4.278 -4.902 41 HG23 VAL 5 2HG2 VAL 5 2.056 3.078 -3.958 42 H GLU 6 H GLU 6 0.990 4.076 -0.149 43 HA GLU 6 HA GLU 6 0.168 4.632 1.899 44 HB3 GLU 6 1HB GLU 6 0.657 6.781 2.800 45 HG3 GLU 6 1HG GLU 6 2.845 6.838 0.833 46 H GLN 7 H GLN 7 -1.505 4.701 -0.577 47 HA GLN 7 HA GLN 7 -3.704 6.357 0.475 48 HB3 GLN 7 1HB GLN 7 -4.525 6.592 -1.816 49 HG3 GLN 7 1HG GLN 7 -1.761 7.466 -1.192 50 HE21 GLN 7 2HE2 GLN 7 -4.081 7.656 -3.871 51 HE22 GLN 7 1HE2 GLN 7 -2.902 7.944 -5.099 52 H CYS 8 H CYS 8 -5.483 5.305 1.068 53 HA CYS 8 HA CYS 8 -5.675 2.450 0.486 54 HB3 CYS 8 1HB CYS 8 -5.890 3.109 2.821 55 HG CYS 8 HG CYS 8 -6.802 5.415 3.531 56 H CYS 9 H CYS 9 -6.190 4.166 -1.679 57 HA CYS 9 HA CYS 9 -9.089 3.781 -2.040 58 HB3 CYS 9 1HB CYS 9 -8.259 5.652 -3.944 59 HG CYS 9 HG CYS 9 -9.728 6.409 -0.948 60 H THR 10 H THR 10 -5.889 3.439 -3.387 61 HA THR 10 HA THR 10 -6.990 2.178 -5.797 62 HB THR 10 HB THR 10 -4.591 2.227 -6.595 63 HG1 THR 10 HG1 THR 10 -3.149 2.792 -5.165 64 HG21 THR 10 3HG2 THR 10 -6.370 4.532 -6.153 65 HG22 THR 10 1HG2 THR 10 -5.652 3.924 -7.645 66 HG23 THR 10 2HG2 THR 10 -4.701 4.935 -6.554 67 H SER 11 H SER 11 -7.569 0.465 -4.029 68 HA SER 11 HA SER 11 -7.201 -1.568 -3.045 69 HB3 SER 11 1HB SER 11 -7.309 -2.390 -5.264 70 HG SER 11 HG SER 11 -6.081 -1.429 -6.664 71 H ILE 12 H ILE 12 -6.043 -0.760 -1.232 72 HA ILE 12 HA ILE 12 -3.154 -0.674 -1.319 73 HB ILE 12 HB ILE 12 -4.488 0.894 0.091 74 HG13 ILE 12 1HG1 ILE 12 -2.165 -0.672 0.873 75 HG21 ILE 12 1HG2 ILE 12 -6.204 -0.652 0.845 76 HG22 ILE 12 2HG2 ILE 12 -4.999 -1.574 1.744 77 HG23 ILE 12 3HG2 ILE 12 -5.382 0.079 2.225 78 HD11 ILE 12 3HD1 ILE 12 -2.547 1.871 0.104 79 HD12 ILE 12 1HD1 ILE 12 -2.482 2.082 1.853 80 HD13 ILE 12 2HD1 ILE 12 -1.136 1.318 1.007 81 H CYS 13 H CYS 13 -5.659 -2.869 -0.263 82 HA CYS 13 HA CYS 13 -4.264 -4.538 1.441 83 HB3 CYS 13 1HB CYS 13 -5.839 -6.326 0.687 84 HG CYS 13 HG CYS 13 -8.335 -5.251 1.382 85 H SER 14 H SER 14 -4.045 -4.227 -2.015 86 HA SER 14 HA SER 14 -2.882 -6.665 -2.693 87 HB3 SER 14 1HB SER 14 -1.697 -5.141 -4.496 88 HG SER 14 HG SER 14 -3.339 -5.803 -5.612 89 H LEU 15 H LEU 15 -1.586 -3.976 -0.966 90 HA LEU 15 HA LEU 15 1.080 -5.233 -1.017 91 HB3 LEU 15 1HB LEU 15 0.755 -2.880 -2.013 92 HG LEU 15 HG LEU 15 -0.373 -2.131 0.305 93 HD11 LEU 15 1HD1 LEU 15 1.956 -2.636 1.352 94 HD12 LEU 15 2HD1 LEU 15 1.072 -1.186 1.828 95 HD13 LEU 15 3HD1 LEU 15 2.394 -1.072 0.665 96 HD21 LEU 15 3HD2 LEU 15 -0.589 -0.456 -1.159 97 HD22 LEU 15 1HD2 LEU 15 0.970 -0.795 -1.912 98 HD23 LEU 15 2HD2 LEU 15 0.892 0.185 -0.447 99 H TYR 16 H TYR 16 -1.493 -3.922 0.920 100 HA TYR 16 HA TYR 16 -0.226 -3.679 3.388 101 HB3 TYR 16 1HB TYR 16 -2.905 -4.741 3.677 102 HD1 TYR 16 HD1 TYR 16 -0.885 -3.737 5.582 103 HD2 TYR 16 HD2 TYR 16 -3.880 -1.649 3.398 104 HE1 TYR 16 HE1 TYR 16 -0.923 -1.992 7.315 105 HE2 TYR 16 HE2 TYR 16 -3.926 0.103 5.124 106 HH TYR 16 HH TYR 16 -3.170 -0.035 7.902 107 H GLN 17 H GLN 17 -1.497 -6.509 1.742 108 HA GLN 17 HA GLN 17 -1.301 -8.285 3.945 109 HB3 GLN 17 1HB GLN 17 -2.687 -8.673 1.897 110 HG3 GLN 17 1HG GLN 17 -0.293 -9.822 0.560 111 HE21 GLN 17 2HE2 GLN 17 -2.798 -10.900 0.614 112 HE22 GLN 17 1HE2 GLN 17 -3.575 -10.660 -0.910