*HEADER TOXIN 21-AUG-11 SMS21015 *TITLE SOLUTION STRUCTURE OF CONOTOXIN PU14A *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ALPHA-CONOTOXIN PU14.1; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: PU14A; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS PULICARIUS; *SOURCE 4 ORGANISM_COMMON: FLEA-BITE CONE; *SOURCE 5 ORGANISM_TAXID: 93154 *KEYWDS PU14A, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR B.ZHANG, F.HUANG, W.DU 14 VAL H 14 VAL HB 3.05 #peak 3 14 VAL H 14 VAL HA 3.17 #peak 4 15 CYSS H 15 CYSS HB2 2.74 #peak 5 9 GLY H 9 GLY HA2 3.30 #peak 6 9 GLY H 9 GLY HA3 3.61 #peak 7 8 PRO HA 9 GLY H 3.02 #peak 8 16 LEU H 16 LEU QB 4.52 #peak 9 16 LEU H 16 LEU HA 2.90 #peak 11 5 HIS H 5 HIS HB3 3.76 #peak 12 5 HIS H 5 HIS HB2 3.58 #peak 13 19 CYSS H 19 CYSS HB3 3.48 #peak 14 19 CYSS H 19 CYSS HB2 2.40 #peak 15 17 LYS H 17 LYS HB2 3.48 #peak 19 17 LYS H 17 LYS HA 2.90 #peak 20 19 CYSS H 19 CYSS HA 2.89 #peak 21 9 GLY HA2 10 MET H 3.86 #peak 23 16 LEU HA 17 LYS H 2.79 #peak 25 17 LYS HA 18 THR H 3.48 #peak 26 18 THR H 18 THR HB 2.59 #peak 27 10 MET H 10 MET QB 4.46 #peak 29 16 LEU QB 18 THR H 5.20 #peak 30 9 GLY HA3 10 MET H 3.24 #peak 31 15 CYSS H 15 CYSS HA 3.39 #peak 39 15 CYSS HA 15 CYSS HB2 2.99 #peak 40 19 CYSS HA 19 CYSS HB3 3.08 #peak 41 19 CYSS HA 19 CYSS HB2 2.90 #peak 42 17 LYS HA 17 LYS HB2 3.00 #peak 46 17 LYS HA 17 LYS HB3 2.40 #peak 47 16 LEU HA 16 LEU QB 5.70 #peak 54 15 CYSS HA 15 CYSS HB3 2.99 #peak 59 8 PRO HA 8 PRO HB2 2.90 #peak 60 8 PRO HA 8 PRO HB3 3.17 #peak 63 14 VAL HA 14 VAL HB 2.40 #peak 64 5 HIS HA 5 HIS HB2 2.74 #peak 73 6 PRO HA 6 PRO HB2 2.96 #peak 85 4 PRO HA 4 PRO QB 4.12 #peak 86 18 THR H 19 CYSS H 3.08 #peak 92 15 CYSS H 16 LEU H 2.83 #peak 93 9 GLY H 10 MET H 3.98 #peak 94 16 LEU H 17 LYS H 3.14 #peak 95 5 HIS H 5 HIS HA 3.55 #peak 98 13 CYSS H 13 CYSS HB2 3.86 #peak 100 13 CYSS H 13 CYSS HA 3.95 #peak 101 1 ASP HA 1 ASP HB3 2.40 #peak 102 13 CYSS HA 13 CYSS HB2 4.26 #peak 103 13 CYSS HA 13 CYSS HB3 3.98 #peak 104 8 PRO HB3 9 GLY H 3.76 #peak 105 6 PRO HB3 6 PRO HA 4.51 #peak 110 15 CYSS H 15 CYSS HB3 3.36 #peak 113 18 THR H 18 THR HA 2.86 #peak 119 12 LYS HA 12 LYS QB 3.28 #peak 130 3 PRO HA 3 PRO QB 4.12 #peak 131 12 LYS H 12 LYS QB 5.05 #peak 138 12 LYS HA 13 CYSS H 3.92 #peak 140 18 THR HA 19 CYSS H 2.87 #peak 148 4 PRO QB 5 HIS H 5.21 #peak 151 7 VAL H 7 VAL HA 4.01 #peak 152 7 VAL H 7 VAL HB 3.48 #peak 156 7 VAL HA 7 VAL HB 3.11 #peak 159 13 CYSS H 13 CYSS HB3 3.89 #peak 162 17 LYS HB2 18 THR H 2.81 #peak 171 16 LEU HA 18 THR H 3.10 #peak 174 10 MET H 10 MET HA 2.75 #peak 175 11 HIS HA 11 HIS HB3 2.40 #peak 179 11 HIS HA 11 HIS HB2 3.30 #peak 180 15 CYSS HB3 16 LEU H 3.61 #peak 181 13 CYSS HB2 14 VAL H 4.23 #peak 182 8 PRO HB2 9 GLY H 3.64 #peak 187 15 CYSS HA 16 LEU H 3.52 #peak 188 13 CYSS HA 14 VAL H 3.33 #peak 189 12 LYS HA 14 VAL H 3.24 #peak 190 11 HIS HA 12 LYS H 3.76 #peak 191 13 CYSS H 14 VAL H 4.51 #peak 195 11 HIS H 11 HIS HA 3.45 #peak 196 11 HIS H 11 HIS HB2 4.97 #peak 197 14 VAL HA 17 LYS H 4.07 #peak 201 4 PRO HA 5 HIS H 3.39 #peak 202 1 ASP HA 1 ASP HB2 3.73 #peak 203 16 LEU QB 17 LYS H 4.01 #peak 208 17 LYS H 17 LYS HB3 3.58 #peak 209 17 LYS HA 19 CYSS H 3.37 #peak 210 10 MET H 11 HIS H 3.76 #peak 211 6 PRO HA 7 VAL H 3.83 #peak 213 14 VAL HA 16 LEU H 3.71 #peak 214 2 CYSS HA 2 CYSS HB3 2.45 #peak 218 13 CYSS HA 16 LEU QB 5.64 #peak 221 15 CYSS HA 17 LYS H 4.95 #peak 224 16 LEU H 16 LEU HG 3.58 #peak 10 16 LEU HG 17 LYS H 4.43 #peak 16 10 MET H 10 MET HG2 3.98 #peak 22 4 PRO HG3 5 HIS H 4.29 #peak 32 4 PRO HG2 5 HIS H 4.04 #peak 33 10 MET HA 10 MET HG2 5.50 #peak 38 17 LYS HA 17 LYS QG 4.40 #peak 48 17 LYS HB2 17 LYS QG 3.62 #peak 49 17 LYS HB3 17 LYS QG 3.28 #peak 50 10 MET HA 10 MET HG3 4.17 #peak 51 10 MET QB 10 MET HG3 3.99 #peak 52 10 MET QB 10 MET HG2 5.36 #peak 53 16 LEU HA 16 LEU HG 3.48 #peak 55 8 PRO HA 8 PRO HG3 4.76 #peak 61 8 PRO HA 8 PRO HG2 3.70 #peak 62 5 HIS HA 6 PRO HD2 2.40 #peak 74 3 PRO HG2 3 PRO HD2 3.70 #peak 79 5 HIS HB2 6 PRO HD3 4.32 #peak 80 5 HIS HB3 6 PRO HD3 4.54 #peak 81 5 HIS HB2 6 PRO HD2 4.01 #peak 83 6 PRO HD3 6 PRO HB2 3.92 #peak 84 8 PRO HD3 8 PRO HB3 4.07 #peak 87 8 PRO HD3 8 PRO HG2 3.42 #peak 88 4 PRO HA 4 PRO QD 6.39 #peak 89 5 HIS HA 5 HIS HD2 5.50 #peak 97 8 PRO HG3 8 PRO HD3 2.59 #peak 108 8 PRO HA 8 PRO HD3 3.48 #peak 111 8 PRO HD3 8 PRO HB2 4.76 #peak 114 8 PRO HD2 8 PRO HB2 4.04 #peak 115 5 HIS HA 6 PRO HD3 2.40 #peak 117 4 PRO QD 4 PRO HG2 5.67 #peak 120 4 PRO QD 5 HIS H 6.16 #peak 121 17 LYS H 17 LYS QG 6.38 #peak 124 16 LEU HG 18 THR H 4.57 #peak 127 3 PRO HD2 3 PRO QB 5.36 #peak 128 3 PRO HD2 3 PRO HG3 3.70 #peak 129 3 PRO HA 3 PRO HG3 3.95 #peak 132 3 PRO HA 3 PRO HG2 4.42 #peak 133 4 PRO HG2 5 HIS HD2 4.91 #peak 136 17 LYS QD 17 LYS QE 7.26 #peak 139 11 HIS HE1 11 HIS HD2 4.60 #peak 142 3 PRO QB 3 PRO HD3 6.38 #peak 143 2 CYSS HA 3 PRO HD2 3.30 #peak 144 2 CYSS HA 3 PRO HD3 2.40 #peak 145 2 CYSS HB3 3 PRO HD2 5.50 #peak 146 6 PRO HA 6 PRO HD2 4.69 #peak 150 7 VAL HA 8 PRO HD3 3.30 #peak 157 7 VAL HA 8 PRO HD2 3.55 #peak 158 5 HIS HD2 5 HIS HE1 5.50 #peak 167 12 LYS QD 12 LYS QE 7.11 #peak 169 4 PRO HG3 5 HIS HD2 3.79 #peak 170 2 CYSS HB3 3 PRO HD3 4.01 #peak 172 13 CYSS HB2 19 CYSS H 5.50 #peak 186 11 HIS HA 11 HIS HD2 5.50 #peak 192 13 CYSS HB3 19 CYSS H 3.08 #peak 194 11 HIS HB2 11 HIS HD2 2.99 #peak 198 5 HIS HB3 5 HIS HD2 2.72 #peak 199 11 HIS HB3 11 HIS HD2 5.13 #peak 200 2 CYSS HA 15 CYSS HB3 4.91 #peak 204 12 LYS HA 12 LYS QG 3.28 #peak 205 13 CYSS HA 16 LEU HG 4.38 #peak 206 15 CYSS HB2 16 LEU HG 4.75 #peak 215 15 CYSS HB3 16 LEU HG 5.50 #peak 216 5 HIS HB2 5 HIS HD2 3.77 #peak 219 2 CYSS HA 15 CYSS HB2 2.40 #peak 220 6 PRO HA 6 PRO HD3 5.50 #peak 222 14 VAL H 14 VAL QG2 4.81 #peak 1 14 VAL H 14 VAL QG1 3.64 #peak 2 16 LEU QB 16 LEU QD2 5.85 #peak 36 16 LEU QD2 16 LEU HG 3.60 #peak 37 16 LEU HA 16 LEU QD2 4.29 #peak 56 14 VAL HA 14 VAL QG1 3.88 #peak 69 14 VAL HA 14 VAL QG2 3.42 #peak 70 14 VAL QG1 14 VAL HB 3.42 #peak 71 14 VAL QG2 14 VAL HB 3.42 #peak 72 18 THR H 18 THR QG2 5.50 #peak 96 18 THR QG2 18 THR HB 5.99 #peak 118 7 VAL QQG 8 PRO HG2 4.50 #peak 134 10 MET HG2 10 MET QE 3.91 #peak 137 18 THR QG2 19 CYSS H 6.33 #peak 149 7 VAL H 7 VAL QQG 7.26 #peak 153 7 VAL QQG 7 VAL HB 4.78 #peak 155 7 VAL HA 7 VAL QQG 5.96 #peak 160 16 LEU H 16 LEU QD2 5.65 #peak 165 7 VAL QQG 8 PRO HD2 5.83 #peak 166 16 LEU HG 18 THR QG2 4.47 #peak 176 13 CYSS HA 16 LEU QD2 5.53 #peak 183 11 HIS HB3 14 VAL QG2 6.52 #peak 184 11 HIS HB2 14 VAL QG2 4.63 #peak 185 13 CYSS HA 14 VAL QG1 3.93 #peak 207 7 VAL QQG 8 PRO HB3 6.45 #peak 217 18 THR HA 18 THR QG2 6.52 #peak 223 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASP 1 H ASP 1 1.806 0.000 0.856 2 HA ASP 1 HA ASP 1 3.098 -0.320 -1.012 3 HB2 ASP 1 2HB ASP 1 1.782 -0.701 -3.242 4 HB3 ASP 1 3HB ASP 1 1.835 -1.976 -2.028 5 H CYS 2 H CYS 2 0.192 1.651 -1.513 6 HA CYS 2 HA CYS 2 -0.090 3.773 -2.283 7 HB2 CYS 2 2HB CYS 2 2.892 4.151 -2.040 8 HB3 CYS 2 3HB CYS 2 1.631 5.375 -1.934 9 HA PRO 3 HA PRO 3 0.628 3.622 -6.610 10 HB2 PRO 3 2HB PRO 3 0.333 6.237 -7.280 11 HB3 PRO 3 3HB PRO 3 -1.025 5.205 -6.817 12 HG2 PRO 3 2HG PRO 3 0.491 7.192 -5.170 13 HG3 PRO 3 3HG PRO 3 -1.257 6.908 -5.250 14 HD2 PRO 3 2HD PRO 3 0.286 5.939 -3.247 15 HD3 PRO 3 3HD PRO 3 -1.152 5.085 -3.843 16 HA PRO 4 HA PRO 4 4.770 4.652 -7.669 17 HB2 PRO 4 2HB PRO 4 4.564 5.325 -10.290 18 HB3 PRO 4 3HB PRO 4 4.400 3.664 -9.710 19 HG2 PRO 4 2HG PRO 4 2.268 5.639 -10.427 20 HG3 PRO 4 3HG PRO 4 2.367 3.911 -10.811 21 HD2 PRO 4 2HD PRO 4 0.835 4.869 -8.795 22 HD3 PRO 4 3HD PRO 4 1.614 3.276 -8.728 23 H HIS 5 H HIS 5 2.503 7.023 -9.077 24 HA HIS 5 HA HIS 5 4.412 9.147 -8.346 25 HB2 HIS 5 2HB HIS 5 3.119 10.474 -10.136 26 HB3 HIS 5 3HB HIS 5 4.239 9.230 -10.685 27 HD1 HIS 5 HD1 HIS 5 0.523 9.734 -10.128 28 HD2 HIS 5 HD2 HIS 5 3.129 7.337 -12.301 29 HE1 HIS 5 HE1 HIS 5 -0.934 8.381 -11.666 30 HA PRO 6 HA PRO 6 1.457 10.971 -5.666 31 HB2 PRO 6 2HB PRO 6 1.933 13.618 -6.037 32 HB3 PRO 6 3HB PRO 6 3.046 12.554 -5.169 33 HG2 PRO 6 2HG PRO 6 3.164 13.514 -8.002 34 HG3 PRO 6 3HG PRO 6 4.471 13.380 -6.810 35 HD2 PRO 6 2HD PRO 6 4.082 11.542 -8.760 36 HD3 PRO 6 3HD PRO 6 4.729 11.117 -7.163 37 H VAL 7 H VAL 7 -0.673 11.283 -5.812 38 HA VAL 7 HA VAL 7 -1.745 12.482 -8.282 39 HB VAL 7 HB VAL 7 -3.099 10.534 -6.410 40 HG11 VAL 7 1HG1 VAL 7 -5.018 11.127 -7.351 41 HG12 VAL 7 2HG1 VAL 7 -4.178 12.366 -8.285 42 HG13 VAL 7 3HG1 VAL 7 -4.368 10.741 -8.944 43 HG21 VAL 7 3HG2 VAL 7 -1.572 10.209 -8.938 44 HG22 VAL 7 1HG2 VAL 7 -1.668 9.153 -7.529 45 HG23 VAL 7 2HG2 VAL 7 -2.993 9.195 -8.691 46 HA PRO 8 HA PRO 8 -2.741 15.433 -4.852 47 HB2 PRO 8 2HB PRO 8 -2.210 17.659 -6.312 48 HB3 PRO 8 3HB PRO 8 -0.965 16.776 -5.420 49 HG2 PRO 8 2HG PRO 8 -1.645 16.667 -8.333 50 HG3 PRO 8 3HG PRO 8 -0.051 16.716 -7.557 51 HD2 PRO 8 2HD PRO 8 -1.147 14.422 -8.490 52 HD3 PRO 8 3HD PRO 8 -0.077 14.463 -7.073 53 H GLY 9 H GLY 9 -4.633 16.570 -4.594 54 HA2 GLY 9 2HA GLY 9 -6.308 17.950 -5.974 55 HA3 GLY 9 3HA GLY 9 -6.498 16.450 -6.870 56 H MET 10 H MET 10 -7.940 14.990 -6.170 57 HA MET 10 HA MET 10 -9.863 15.621 -4.276 58 HB2 MET 10 2HB MET 10 -9.067 13.168 -5.734 59 HB3 MET 10 3HB MET 10 -10.054 12.932 -4.297 60 HG2 MET 10 2HG MET 10 -11.278 15.012 -5.693 61 HG3 MET 10 3HG MET 10 -10.814 13.833 -6.918 62 HE1 MET 10 3HE MET 10 -13.321 13.922 -7.406 63 HE2 MET 10 1HE MET 10 -12.904 12.223 -7.636 64 HE3 MET 10 2HE MET 10 -14.377 12.659 -6.770 65 H HIS 11 H HIS 11 -7.692 12.838 -3.844 66 HA HIS 11 HA HIS 11 -7.042 13.727 -1.146 67 HB2 HIS 11 2HB HIS 11 -8.173 10.965 -1.590 68 HB3 HIS 11 3HB HIS 11 -7.816 11.752 -0.056 69 HD1 HIS 11 HD1 HIS 11 -9.413 13.857 0.525 70 HD2 HIS 11 HD2 HIS 11 -10.732 11.288 -2.463 71 HE1 HIS 11 HE1 HIS 11 -11.869 14.332 0.266 72 H LYS 12 H LYS 12 -4.915 13.920 -1.874 73 HA LYS 12 HA LYS 12 -3.516 11.846 -3.209 74 HB2 LYS 12 2HB LYS 12 -2.856 14.254 -3.223 75 HB3 LYS 12 3HB LYS 12 -2.365 14.089 -1.542 76 HG2 LYS 12 2HG LYS 12 -1.175 12.097 -3.315 77 HG3 LYS 12 3HG LYS 12 -0.740 13.762 -3.706 78 HD2 LYS 12 2HD LYS 12 0.005 14.123 -1.417 79 HD3 LYS 12 3HD LYS 12 -0.482 12.483 -0.984 80 HE2 LYS 12 2HE LYS 12 1.263 11.519 -2.130 81 HE3 LYS 12 3HE LYS 12 1.422 12.876 -3.243 82 HZ1 LYS 12 3HZ LYS 12 3.009 13.706 -1.966 83 HZ2 LYS 12 1HZ LYS 12 2.885 12.381 -0.922 84 HZ3 LYS 12 2HZ LYS 12 1.964 13.770 -0.638 85 H CYS 13 H CYS 13 -4.537 12.172 -0.014 86 HA CYS 13 HA CYS 13 -2.390 10.528 1.085 87 HB2 CYS 13 2HB CYS 13 -4.721 11.990 2.312 88 HB3 CYS 13 3HB CYS 13 -3.767 10.831 3.232 89 H VAL 14 H VAL 14 -4.091 9.362 -0.899 90 HA VAL 14 HA VAL 14 -6.154 7.790 0.171 91 HB VAL 14 HB VAL 14 -5.957 8.053 -2.216 92 HG11 VAL 14 1HG1 VAL 14 -4.117 7.616 -3.470 93 HG12 VAL 14 2HG1 VAL 14 -3.306 7.914 -1.931 94 HG13 VAL 14 3HG1 VAL 14 -3.615 6.260 -2.461 95 HG21 VAL 14 3HG2 VAL 14 -5.468 5.185 -1.415 96 HG22 VAL 14 1HG2 VAL 14 -7.026 6.013 -1.421 97 HG23 VAL 14 2HG2 VAL 14 -6.176 5.721 -2.939 98 H CYS 15 H CYS 15 -2.699 7.118 -0.262 99 HA CYS 15 HA CYS 15 -2.835 4.451 0.722 100 HB2 CYS 15 2HB CYS 15 -1.013 5.387 -0.748 101 HB3 CYS 15 3HB CYS 15 -0.408 6.250 0.662 102 H LEU 16 H LEU 16 -3.176 7.382 2.263 103 HA LEU 16 HA LEU 16 -2.948 6.142 4.862 104 HB2 LEU 16 2HB LEU 16 -1.455 7.839 5.783 105 HB3 LEU 16 3HB LEU 16 -0.672 6.892 4.520 106 HG LEU 16 HG LEU 16 -1.897 9.470 3.715 107 HD11 LEU 16 1HD1 LEU 16 0.585 9.251 5.405 108 HD12 LEU 16 2HD1 LEU 16 -0.865 10.199 5.732 109 HD13 LEU 16 3HD1 LEU 16 0.202 10.650 4.402 110 HD21 LEU 16 3HD2 LEU 16 0.488 7.812 2.975 111 HD22 LEU 16 1HD2 LEU 16 0.351 9.495 2.464 112 HD23 LEU 16 2HD2 LEU 16 -0.870 8.321 1.970 113 H LYS 17 H LYS 17 -5.280 6.719 4.098 114 HA LYS 17 HA LYS 17 -6.335 9.235 3.990 115 HB2 LYS 17 2HB LYS 17 -8.412 8.281 4.925 116 HB3 LYS 17 3HB LYS 17 -7.700 7.250 3.691 117 HG2 LYS 17 2HG LYS 17 -6.647 6.441 6.189 118 HG3 LYS 17 3HG LYS 17 -8.396 6.607 6.367 119 HD2 LYS 17 2HD LYS 17 -8.287 5.331 3.999 120 HD3 LYS 17 3HD LYS 17 -6.819 4.701 4.752 121 HE2 LYS 17 2HE LYS 17 -7.968 3.596 6.385 122 HE3 LYS 17 3HE LYS 17 -9.299 4.752 6.384 123 HZ1 LYS 17 3HZ LYS 17 -9.774 3.775 4.065 124 HZ2 LYS 17 1HZ LYS 17 -10.232 2.888 5.431 125 HZ3 LYS 17 2HZ LYS 17 -8.830 2.470 4.582 126 H THR 18 H THR 18 -4.953 7.650 6.735 127 HA THR 18 HA THR 18 -6.102 9.438 8.683 128 HB THR 18 HB THR 18 -5.430 7.069 9.201 129 HG1 THR 18 HG1 THR 18 -5.156 7.685 11.234 130 HG21 THR 18 3HG2 THR 18 -2.662 7.811 9.763 131 HG22 THR 18 1HG2 THR 18 -3.038 7.774 8.041 132 HG23 THR 18 2HG2 THR 18 -3.314 6.343 9.035 133 H CYS 19 H CYS 19 -4.627 10.662 6.490 134 HA CYS 19 HA CYS 19 -2.061 11.469 7.044 135 HB2 CYS 19 2HB CYS 19 -4.167 12.319 5.334 136 HB3 CYS 19 3HB CYS 19 -3.503 13.754 6.110 Start of MODEL 2 1 H1 ASP 1 H ASP 1 -1.143 -1.675 -1.612 2 HA ASP 1 HA ASP 1 1.153 -0.253 -0.663 3 HB2 ASP 1 2HB ASP 1 0.684 -1.188 -3.493 4 HB3 ASP 1 3HB ASP 1 2.224 -0.946 -2.672 5 H CYS 2 H CYS 2 2.109 1.608 -1.590 6 HA CYS 2 HA CYS 2 0.164 3.572 -2.443 7 HB2 CYS 2 2HB CYS 2 3.132 4.003 -2.129 8 HB3 CYS 2 3HB CYS 2 1.846 5.202 -2.036 9 HA PRO 3 HA PRO 3 0.977 3.494 -6.756 10 HB2 PRO 3 2HB PRO 3 0.642 6.111 -7.397 11 HB3 PRO 3 3HB PRO 3 -0.704 5.045 -6.977 12 HG2 PRO 3 2HG PRO 3 0.735 7.041 -5.272 13 HG3 PRO 3 3HG PRO 3 -1.005 6.721 -5.394 14 HD2 PRO 3 2HD PRO 3 0.514 5.757 -3.371 15 HD3 PRO 3 3HD PRO 3 -0.893 4.882 -4.009 16 HA PRO 4 HA PRO 4 5.118 4.624 -7.711 17 HB2 PRO 4 2HB PRO 4 4.954 5.331 -10.327 18 HB3 PRO 4 3HB PRO 4 4.812 3.659 -9.773 19 HG2 PRO 4 2HG PRO 4 2.655 5.600 -10.508 20 HG3 PRO 4 3HG PRO 4 2.799 3.880 -10.915 21 HD2 PRO 4 2HD PRO 4 1.204 4.777 -8.919 22 HD3 PRO 4 3HD PRO 4 2.015 3.199 -8.857 23 H HIS 5 H HIS 5 2.833 6.969 -9.134 24 HA HIS 5 HA HIS 5 4.679 9.120 -8.329 25 HB2 HIS 5 2HB HIS 5 3.405 10.446 -10.133 26 HB3 HIS 5 3HB HIS 5 4.564 9.234 -10.670 27 HD1 HIS 5 HD1 HIS 5 0.826 9.654 -10.202 28 HD2 HIS 5 HD2 HIS 5 3.534 7.340 -12.339 29 HE1 HIS 5 HE1 HIS 5 -0.564 8.292 -11.795 30 HA PRO 6 HA PRO 6 1.620 10.845 -5.700 31 HB2 PRO 6 2HB PRO 6 2.050 13.506 -6.022 32 HB3 PRO 6 3HB PRO 6 3.163 12.453 -5.141 33 HG2 PRO 6 2HG PRO 6 3.333 13.456 -7.957 34 HG3 PRO 6 3HG PRO 6 4.612 13.331 -6.734 35 HD2 PRO 6 2HD PRO 6 4.311 11.513 -8.719 36 HD3 PRO 6 3HD PRO 6 4.926 11.079 -7.111 37 H VAL 7 H VAL 7 -0.511 11.115 -5.897 38 HA VAL 7 HA VAL 7 -1.545 12.325 -8.377 39 HB VAL 7 HB VAL 7 -2.899 10.322 -6.564 40 HG11 VAL 7 1HG1 VAL 7 -4.187 10.461 -9.047 41 HG12 VAL 7 2HG1 VAL 7 -4.799 11.015 -7.488 42 HG13 VAL 7 3HG1 VAL 7 -3.933 12.132 -8.544 43 HG21 VAL 7 3HG2 VAL 7 -2.091 8.676 -7.839 44 HG22 VAL 7 1HG2 VAL 7 -2.432 9.555 -9.330 45 HG23 VAL 7 2HG2 VAL 7 -0.936 9.861 -8.447 46 HA PRO 8 HA PRO 8 -2.686 15.216 -4.942 47 HB2 PRO 8 2HB PRO 8 -2.176 17.469 -6.369 48 HB3 PRO 8 3HB PRO 8 -0.930 16.605 -5.459 49 HG2 PRO 8 2HG PRO 8 -1.546 16.510 -8.387 50 HG3 PRO 8 3HG PRO 8 0.029 16.588 -7.578 51 HD2 PRO 8 2HD PRO 8 -0.993 14.279 -8.556 52 HD3 PRO 8 3HD PRO 8 0.045 14.330 -7.116 53 H GLY 9 H GLY 9 -4.608 16.306 -4.713 54 HA2 GLY 9 2HA GLY 9 -6.286 17.661 -6.117 55 HA3 GLY 9 3HA GLY 9 -6.423 16.165 -7.028 56 H MET 10 H MET 10 -7.848 14.669 -6.370 57 HA MET 10 HA MET 10 -9.817 15.243 -4.504 58 HB2 MET 10 2HB MET 10 -8.987 12.880 -6.049 59 HB3 MET 10 3HB MET 10 -9.875 12.514 -4.575 60 HG2 MET 10 2HG MET 10 -10.896 14.523 -6.545 61 HG3 MET 10 3HG MET 10 -11.183 12.798 -6.757 62 HE1 MET 10 3HE MET 10 -12.403 15.929 -4.144 63 HE2 MET 10 1HE MET 10 -12.358 15.831 -5.905 64 HE3 MET 10 2HE MET 10 -13.868 15.534 -5.044 65 H HIS 11 H HIS 11 -7.606 12.493 -4.071 66 HA HIS 11 HA HIS 11 -7.018 13.357 -1.351 67 HB2 HIS 11 2HB HIS 11 -8.096 10.583 -1.851 68 HB3 HIS 11 3HB HIS 11 -7.776 11.354 -0.300 69 HD1 HIS 11 HD1 HIS 11 -9.422 13.405 0.302 70 HD2 HIS 11 HD2 HIS 11 -10.640 10.899 -2.779 71 HE1 HIS 11 HE1 HIS 11 -11.879 13.850 0.005 72 H LYS 12 H LYS 12 -4.885 13.599 -2.069 73 HA LYS 12 HA LYS 12 -3.433 11.552 -3.389 74 HB2 LYS 12 2HB LYS 12 -1.518 12.914 -3.086 75 HB3 LYS 12 3HB LYS 12 -2.864 14.022 -3.319 76 HG2 LYS 12 2HG LYS 12 -2.870 13.811 -0.630 77 HG3 LYS 12 3HG LYS 12 -1.152 13.590 -0.971 78 HD2 LYS 12 2HD LYS 12 -1.969 15.714 -2.596 79 HD3 LYS 12 3HD LYS 12 -2.740 15.995 -1.034 80 HE2 LYS 12 2HE LYS 12 -0.636 17.071 -0.940 81 HE3 LYS 12 3HE LYS 12 -0.480 15.598 0.016 82 HZ1 LYS 12 3HZ LYS 12 0.936 14.673 -1.469 83 HZ2 LYS 12 1HZ LYS 12 1.293 16.295 -1.792 84 HZ3 LYS 12 2HZ LYS 12 0.243 15.442 -2.807 85 H CYS 13 H CYS 13 -4.494 11.859 -0.204 86 HA CYS 13 HA CYS 13 -2.328 10.253 0.916 87 HB2 CYS 13 2HB CYS 13 -4.697 11.672 2.121 88 HB3 CYS 13 3HB CYS 13 -3.730 10.531 3.049 89 H VAL 14 H VAL 14 -3.993 9.060 -1.085 90 HA VAL 14 HA VAL 14 -6.036 7.450 -0.034 91 HB VAL 14 HB VAL 14 -5.825 7.719 -2.418 92 HG11 VAL 14 1HG1 VAL 14 -3.968 7.319 -3.658 93 HG12 VAL 14 2HG1 VAL 14 -3.174 7.626 -2.111 94 HG13 VAL 14 3HG1 VAL 14 -3.450 5.969 -2.649 95 HG21 VAL 14 3HG2 VAL 14 -5.204 4.918 -2.547 96 HG22 VAL 14 1HG2 VAL 14 -6.186 5.260 -1.123 97 HG23 VAL 14 2HG2 VAL 14 -6.762 5.726 -2.724 98 H CYS 15 H CYS 15 -2.567 6.839 -0.440 99 HA CYS 15 HA CYS 15 -2.663 4.169 0.540 100 HB2 CYS 15 2HB CYS 15 -0.847 5.139 -0.914 101 HB3 CYS 15 3HB CYS 15 -0.267 6.011 0.502 102 H LEU 16 H LEU 16 -3.068 7.091 2.082 103 HA LEU 16 HA LEU 16 -2.839 5.852 4.682 104 HB2 LEU 16 2HB LEU 16 -1.384 7.574 5.616 105 HB3 LEU 16 3HB LEU 16 -0.573 6.643 4.358 106 HG LEU 16 HG LEU 16 -1.838 9.200 3.546 107 HD11 LEU 16 1HD1 LEU 16 0.243 10.410 4.251 108 HD12 LEU 16 2HD1 LEU 16 0.623 9.020 5.269 109 HD13 LEU 16 3HD1 LEU 16 -0.842 9.955 5.565 110 HD21 LEU 16 3HD2 LEU 16 0.922 8.589 2.811 111 HD22 LEU 16 1HD2 LEU 16 -0.461 8.998 1.795 112 HD23 LEU 16 2HD2 LEU 16 -0.231 7.337 2.345 113 H LYS 17 H LYS 17 -5.175 6.389 3.900 114 HA LYS 17 HA LYS 17 -6.274 8.886 3.786 115 HB2 LYS 17 2HB LYS 17 -8.341 7.895 4.704 116 HB3 LYS 17 3HB LYS 17 -7.601 6.878 3.475 117 HG2 LYS 17 2HG LYS 17 -8.032 5.274 5.002 118 HG3 LYS 17 3HG LYS 17 -6.469 5.798 5.633 119 HD2 LYS 17 2HD LYS 17 -7.586 6.021 7.573 120 HD3 LYS 17 3HD LYS 17 -8.147 7.540 6.871 121 HE2 LYS 17 2HE LYS 17 -10.116 6.536 7.574 122 HE3 LYS 17 3HE LYS 17 -10.045 6.106 5.866 123 HZ1 LYS 17 3HZ LYS 17 -10.386 4.045 6.632 124 HZ2 LYS 17 1HZ LYS 17 -9.875 4.414 8.202 125 HZ3 LYS 17 2HZ LYS 17 -8.735 4.061 7.003 126 H THR 18 H THR 18 -4.884 7.323 6.540 127 HA THR 18 HA THR 18 -6.080 9.088 8.481 128 HB THR 18 HB THR 18 -5.370 6.732 9.003 129 HG1 THR 18 HG1 THR 18 -3.994 8.530 10.695 130 HG21 THR 18 3HG2 THR 18 -3.244 6.043 8.837 131 HG22 THR 18 1HG2 THR 18 -2.622 7.508 9.595 132 HG23 THR 18 2HG2 THR 18 -2.977 7.492 7.868 133 H CYS 19 H CYS 19 -4.611 10.341 6.301 134 HA CYS 19 HA CYS 19 -2.063 11.193 6.875 135 HB2 CYS 19 2HB CYS 19 -4.172 12.008 5.150 136 HB3 CYS 19 3HB CYS 19 -3.539 13.453 5.932 Start of MODEL 3 1 H1 ASP 1 H ASP 1 -0.924 0.242 0.273 2 HA ASP 1 HA ASP 1 1.442 -0.110 -0.663 3 HB2 ASP 1 2HB ASP 1 -0.111 -1.068 -3.054 4 HB3 ASP 1 3HB ASP 1 1.619 -1.189 -2.742 5 H CYS 2 H CYS 2 2.167 1.757 -1.482 6 HA CYS 2 HA CYS 2 0.238 3.749 -2.295 7 HB2 CYS 2 2HB CYS 2 3.235 4.077 -2.249 8 HB3 CYS 2 3HB CYS 2 2.003 5.326 -2.102 9 HA PRO 3 HA PRO 3 0.691 3.427 -6.649 10 HB2 PRO 3 2HB PRO 3 0.401 6.020 -7.397 11 HB3 PRO 3 3HB PRO 3 -0.944 5.032 -6.816 12 HG2 PRO 3 2HG PRO 3 0.702 7.048 -5.337 13 HG3 PRO 3 3HG PRO 3 -1.053 6.795 -5.303 14 HD2 PRO 3 2HD PRO 3 0.591 5.870 -3.360 15 HD3 PRO 3 3HD PRO 3 -0.894 5.023 -3.837 16 HA PRO 4 HA PRO 4 4.781 4.335 -7.984 17 HB2 PRO 4 2HB PRO 4 4.433 4.901 -10.616 18 HB3 PRO 4 3HB PRO 4 4.278 3.269 -9.956 19 HG2 PRO 4 2HG PRO 4 2.137 5.250 -10.632 20 HG3 PRO 4 3HG PRO 4 2.188 3.505 -10.948 21 HD2 PRO 4 2HD PRO 4 0.791 4.574 -8.889 22 HD3 PRO 4 3HD PRO 4 1.549 2.971 -8.798 23 H HIS 5 H HIS 5 2.473 6.685 -9.359 24 HA HIS 5 HA HIS 5 4.453 8.802 -8.833 25 HB2 HIS 5 2HB HIS 5 3.073 10.077 -10.598 26 HB3 HIS 5 3HB HIS 5 4.141 8.794 -11.158 27 HD1 HIS 5 HD1 HIS 5 0.473 9.378 -10.404 28 HD2 HIS 5 HD2 HIS 5 2.912 6.852 -12.625 29 HE1 HIS 5 HE1 HIS 5 -1.091 7.984 -11.795 30 HA PRO 6 HA PRO 6 1.694 10.790 -6.062 31 HB2 PRO 6 2HB PRO 6 2.185 13.411 -6.575 32 HB3 PRO 6 3HB PRO 6 3.333 12.366 -5.731 33 HG2 PRO 6 2HG PRO 6 3.293 13.202 -8.605 34 HG3 PRO 6 3HG PRO 6 4.667 13.096 -7.490 35 HD2 PRO 6 2HD PRO 6 4.134 11.184 -9.331 36 HD3 PRO 6 3HD PRO 6 4.871 10.816 -7.758 37 H VAL 7 H VAL 7 -0.430 11.189 -6.068 38 HA VAL 7 HA VAL 7 -1.640 12.251 -8.536 39 HB VAL 7 HB VAL 7 -2.912 10.481 -6.443 40 HG11 VAL 7 1HG1 VAL 7 -4.066 12.213 -8.373 41 HG12 VAL 7 2HG1 VAL 7 -4.359 10.549 -8.883 42 HG13 VAL 7 3HG1 VAL 7 -4.873 11.087 -7.283 43 HG21 VAL 7 3HG2 VAL 7 -3.007 8.987 -8.625 44 HG22 VAL 7 1HG2 VAL 7 -1.580 9.936 -9.043 45 HG23 VAL 7 2HG2 VAL 7 -1.600 8.981 -7.561 46 HA PRO 8 HA PRO 8 -2.307 15.463 -5.265 47 HB2 PRO 8 2HB PRO 8 -1.821 17.564 -6.913 48 HB3 PRO 8 3HB PRO 8 -0.541 16.705 -6.049 49 HG2 PRO 8 2HG PRO 8 -1.431 16.417 -8.893 50 HG3 PRO 8 3HG PRO 8 0.215 16.468 -8.236 51 HD2 PRO 8 2HD PRO 8 -1.007 14.152 -8.924 52 HD3 PRO 8 3HD PRO 8 0.162 14.256 -7.592 53 H GLY 9 H GLY 9 -4.141 16.682 -4.958 54 HA2 GLY 9 2HA GLY 9 -5.901 18.023 -6.183 55 HA3 GLY 9 3HA GLY 9 -6.122 16.570 -7.146 56 H MET 10 H MET 10 -7.418 14.963 -6.407 57 HA MET 10 HA MET 10 -9.384 15.480 -4.541 58 HB2 MET 10 2HB MET 10 -8.301 12.915 -5.670 59 HB3 MET 10 3HB MET 10 -9.591 12.897 -4.475 60 HG2 MET 10 2HG MET 10 -9.730 14.401 -7.075 61 HG3 MET 10 3HG MET 10 -10.352 12.769 -6.840 62 HE1 MET 10 3HE MET 10 -13.793 13.572 -6.492 63 HE2 MET 10 1HE MET 10 -12.454 12.585 -7.078 64 HE3 MET 10 2HE MET 10 -12.998 12.430 -5.408 65 H HIS 11 H HIS 11 -6.999 12.904 -3.979 66 HA HIS 11 HA HIS 11 -6.447 13.952 -1.317 67 HB2 HIS 11 2HB HIS 11 -7.368 11.097 -1.650 68 HB3 HIS 11 3HB HIS 11 -7.077 11.970 -0.148 69 HD1 HIS 11 HD1 HIS 11 -8.827 13.973 0.343 70 HD2 HIS 11 HD2 HIS 11 -9.938 11.199 -2.544 71 HE1 HIS 11 HE1 HIS 11 -11.309 14.258 0.057 72 H LYS 12 H LYS 12 -4.324 13.907 -1.063 73 HA LYS 12 HA LYS 12 -2.691 12.158 -2.708 74 HB2 LYS 12 2HB LYS 12 -1.899 14.287 -0.712 75 HB3 LYS 12 3HB LYS 12 -0.796 13.435 -1.784 76 HG2 LYS 12 2HG LYS 12 -1.547 14.543 -3.660 77 HG3 LYS 12 3HG LYS 12 -3.104 14.941 -2.929 78 HD2 LYS 12 2HD LYS 12 -0.526 16.081 -1.889 79 HD3 LYS 12 3HD LYS 12 -1.408 16.837 -3.218 80 HE2 LYS 12 2HE LYS 12 -3.418 16.907 -1.734 81 HE3 LYS 12 3HE LYS 12 -2.397 16.341 -0.413 82 HZ1 LYS 12 3HZ LYS 12 -1.435 18.343 -0.188 83 HZ2 LYS 12 1HZ LYS 12 -2.825 18.913 -0.966 84 HZ3 LYS 12 2HZ LYS 12 -1.406 18.655 -1.851 85 H CYS 13 H CYS 13 -4.057 12.119 0.384 86 HA CYS 13 HA CYS 13 -1.997 10.387 1.514 87 HB2 CYS 13 2HB CYS 13 -4.470 11.683 2.646 88 HB3 CYS 13 3HB CYS 13 -3.589 10.441 3.529 89 H VAL 14 H VAL 14 -3.468 9.429 -0.747 90 HA VAL 14 HA VAL 14 -5.593 7.727 -0.069 91 HB VAL 14 HB VAL 14 -5.162 8.252 -2.381 92 HG11 VAL 14 1HG1 VAL 14 -2.553 8.108 -1.843 93 HG12 VAL 14 2HG1 VAL 14 -2.771 6.517 -2.575 94 HG13 VAL 14 3HG1 VAL 14 -3.196 7.970 -3.479 95 HG21 VAL 14 3HG2 VAL 14 -4.701 5.318 -1.844 96 HG22 VAL 14 1HG2 VAL 14 -6.266 6.129 -1.924 97 HG23 VAL 14 2HG2 VAL 14 -5.259 6.009 -3.368 98 H CYS 15 H CYS 15 -2.099 7.141 -0.216 99 HA CYS 15 HA CYS 15 -2.275 4.382 0.456 100 HB2 CYS 15 2HB CYS 15 -0.335 5.482 -0.709 101 HB3 CYS 15 3HB CYS 15 0.103 6.209 0.833 102 H LEU 16 H LEU 16 -2.831 7.124 2.262 103 HA LEU 16 HA LEU 16 -2.844 5.608 4.721 104 HB2 LEU 16 2HB LEU 16 -1.488 7.208 5.970 105 HB3 LEU 16 3HB LEU 16 -0.560 6.412 4.699 106 HG LEU 16 HG LEU 16 -1.749 9.051 4.053 107 HD11 LEU 16 1HD1 LEU 16 -0.950 9.584 6.222 108 HD12 LEU 16 2HD1 LEU 16 0.261 10.158 5.076 109 HD13 LEU 16 3HD1 LEU 16 0.535 8.665 5.975 110 HD21 LEU 16 3HD2 LEU 16 -0.217 9.024 2.425 111 HD22 LEU 16 1HD2 LEU 16 -0.026 7.315 2.819 112 HD23 LEU 16 2HD2 LEU 16 1.069 8.508 3.518 113 H LYS 17 H LYS 17 -5.098 6.244 3.789 114 HA LYS 17 HA LYS 17 -6.188 8.746 3.844 115 HB2 LYS 17 2HB LYS 17 -8.329 7.677 4.454 116 HB3 LYS 17 3HB LYS 17 -7.475 6.793 3.195 117 HG2 LYS 17 2HG LYS 17 -7.767 4.970 4.420 118 HG3 LYS 17 3HG LYS 17 -6.596 5.639 5.559 119 HD2 LYS 17 2HD LYS 17 -8.363 6.668 6.840 120 HD3 LYS 17 3HD LYS 17 -9.566 6.167 5.649 121 HE2 LYS 17 2HE LYS 17 -8.646 3.774 6.177 122 HE3 LYS 17 3HE LYS 17 -8.089 4.534 7.666 123 HZ1 LYS 17 3HZ LYS 17 -10.216 3.650 8.101 124 HZ2 LYS 17 1HZ LYS 17 -10.875 4.302 6.686 125 HZ3 LYS 17 2HZ LYS 17 -10.434 5.322 7.961 126 H THR 18 H THR 18 -5.057 6.885 6.530 127 HA THR 18 HA THR 18 -6.434 8.440 8.530 128 HB THR 18 HB THR 18 -5.769 6.035 8.858 129 HG1 THR 18 HG1 THR 18 -5.985 6.583 10.882 130 HG21 THR 18 3HG2 THR 18 -3.633 5.352 8.832 131 HG22 THR 18 1HG2 THR 18 -3.087 6.736 9.778 132 HG23 THR 18 2HG2 THR 18 -3.287 6.885 8.032 133 H CYS 19 H CYS 19 -4.771 9.909 6.644 134 HA CYS 19 HA CYS 19 -2.290 10.676 7.542 135 HB2 CYS 19 2HB CYS 19 -4.230 11.687 5.726 136 HB3 CYS 19 3HB CYS 19 -3.677 13.034 6.715 Start of MODEL 4 1 H1 ASP 1 H ASP 1 -2.246 1.163 0.054 2 HA ASP 1 HA ASP 1 0.696 1.124 0.216 3 HB2 ASP 1 2HB ASP 1 0.509 0.102 -2.163 4 HB3 ASP 1 3HB ASP 1 0.240 -0.941 -0.769 5 H CYS 2 H CYS 2 1.815 2.518 -1.120 6 HA CYS 2 HA CYS 2 0.359 4.837 -1.992 7 HB2 CYS 2 2HB CYS 2 3.287 4.266 -2.452 8 HB3 CYS 2 3HB CYS 2 2.491 5.835 -2.383 9 HA PRO 3 HA PRO 3 -0.170 3.901 -6.248 10 HB2 PRO 3 2HB PRO 3 0.097 6.362 -7.361 11 HB3 PRO 3 3HB PRO 3 -1.318 5.884 -6.416 12 HG2 PRO 3 2HG PRO 3 1.066 7.487 -5.577 13 HG3 PRO 3 3HG PRO 3 -0.649 7.763 -5.221 14 HD2 PRO 3 2HD PRO 3 1.044 6.627 -3.439 15 HD3 PRO 3 3HD PRO 3 -0.677 6.203 -3.525 16 HA PRO 4 HA PRO 4 3.655 3.423 -8.364 17 HB2 PRO 4 2HB PRO 4 2.955 3.797 -10.960 18 HB3 PRO 4 3HB PRO 4 2.496 2.360 -10.039 19 HG2 PRO 4 2HG PRO 4 0.886 4.807 -10.657 20 HG3 PRO 4 3HG PRO 4 0.395 3.104 -10.703 21 HD2 PRO 4 2HD PRO 4 -0.216 4.742 -8.635 22 HD3 PRO 4 3HD PRO 4 0.078 3.004 -8.422 23 H HIS 5 H HIS 5 1.838 6.221 -9.626 24 HA HIS 5 HA HIS 5 4.391 7.668 -9.867 25 HB2 HIS 5 2HB HIS 5 3.004 9.185 -11.414 26 HB3 HIS 5 3HB HIS 5 3.457 7.595 -12.021 27 HD1 HIS 5 HD1 HIS 5 0.472 9.336 -10.454 28 HD2 HIS 5 HD2 HIS 5 1.365 6.081 -12.877 29 HE1 HIS 5 HE1 HIS 5 -1.749 8.430 -11.209 30 HA PRO 6 HA PRO 6 3.164 10.581 -6.824 31 HB2 PRO 6 2HB PRO 6 4.217 12.883 -7.807 32 HB3 PRO 6 3HB PRO 6 5.208 11.589 -7.123 33 HG2 PRO 6 2HG PRO 6 4.627 12.213 -9.992 34 HG3 PRO 6 3HG PRO 6 6.165 11.758 -9.235 35 HD2 PRO 6 2HD PRO 6 4.635 9.992 -10.604 36 HD3 PRO 6 3HD PRO 6 5.635 9.514 -9.217 37 H VAL 7 H VAL 7 2.391 13.103 -6.849 38 HA VAL 7 HA VAL 7 0.530 14.402 -7.081 39 HB VAL 7 HB VAL 7 0.874 13.646 -9.987 40 HG11 VAL 7 1HG1 VAL 7 -0.929 14.869 -10.408 41 HG12 VAL 7 2HG1 VAL 7 -1.149 15.162 -8.681 42 HG13 VAL 7 3HG1 VAL 7 -0.161 16.261 -9.645 43 HG21 VAL 7 3HG2 VAL 7 1.986 15.955 -10.019 44 HG22 VAL 7 1HG2 VAL 7 2.101 15.778 -8.268 45 HG23 VAL 7 2HG2 VAL 7 2.900 14.615 -9.326 46 HA PRO 8 HA PRO 8 -2.327 10.759 -7.134 47 HB2 PRO 8 2HB PRO 8 -3.467 11.337 -4.739 48 HB3 PRO 8 3HB PRO 8 -1.980 10.393 -4.893 49 HG2 PRO 8 2HG PRO 8 -2.323 13.293 -4.232 50 HG3 PRO 8 3HG PRO 8 -1.235 12.100 -3.500 51 HD2 PRO 8 2HD PRO 8 -0.397 13.899 -5.342 52 HD3 PRO 8 3HD PRO 8 0.308 12.276 -5.203 53 H GLY 9 H GLY 9 -4.815 10.991 -6.283 54 HA2 GLY 9 2HA GLY 9 -5.896 13.105 -7.970 55 HA3 GLY 9 3HA GLY 9 -6.790 11.753 -7.291 56 H MET 10 H MET 10 -8.424 12.684 -6.212 57 HA MET 10 HA MET 10 -8.429 15.161 -4.967 58 HB2 MET 10 2HB MET 10 -10.058 12.673 -4.520 59 HB3 MET 10 3HB MET 10 -10.329 14.122 -3.562 60 HG2 MET 10 2HG MET 10 -10.308 14.311 -6.536 61 HG3 MET 10 3HG MET 10 -11.727 13.674 -5.709 62 HE1 MET 10 3HE MET 10 -13.742 16.132 -4.797 63 HE2 MET 10 1HE MET 10 -13.387 16.534 -6.478 64 HE3 MET 10 2HE MET 10 -13.383 14.849 -5.955 65 H HIS 11 H HIS 11 -8.591 12.147 -3.087 66 HA HIS 11 HA HIS 11 -7.427 13.413 -0.798 67 HB2 HIS 11 2HB HIS 11 -7.837 10.449 -1.188 68 HB3 HIS 11 3HB HIS 11 -7.765 11.339 0.330 69 HD1 HIS 11 HD1 HIS 11 -9.789 13.574 -0.301 70 HD2 HIS 11 HD2 HIS 11 -10.408 9.553 -1.141 71 HE1 HIS 11 HE1 HIS 11 -12.285 13.290 -0.429 72 H LYS 12 H LYS 12 -5.345 14.031 -1.111 73 HA LYS 12 HA LYS 12 -3.404 12.486 -2.485 74 HB2 LYS 12 2HB LYS 12 -2.903 14.660 -0.448 75 HB3 LYS 12 3HB LYS 12 -1.800 14.112 -1.703 76 HG2 LYS 12 2HG LYS 12 -3.563 14.872 -3.368 77 HG3 LYS 12 3HG LYS 12 -4.331 15.694 -2.008 78 HD2 LYS 12 2HD LYS 12 -1.477 16.220 -2.152 79 HD3 LYS 12 3HD LYS 12 -2.325 16.709 -3.621 80 HE2 LYS 12 2HE LYS 12 -4.016 17.785 -1.966 81 HE3 LYS 12 3HE LYS 12 -2.692 17.664 -0.809 82 HZ1 LYS 12 3HZ LYS 12 -3.082 19.691 -2.581 83 HZ2 LYS 12 1HZ LYS 12 -1.868 18.771 -3.318 84 HZ3 LYS 12 2HZ LYS 12 -1.643 19.368 -1.752 85 H CYS 13 H CYS 13 -4.765 12.174 0.584 86 HA CYS 13 HA CYS 13 -2.421 10.876 1.743 87 HB2 CYS 13 2HB CYS 13 -5.117 11.655 2.840 88 HB3 CYS 13 3HB CYS 13 -4.018 10.610 3.735 89 H VAL 14 H VAL 14 -3.646 9.658 -0.541 90 HA VAL 14 HA VAL 14 -5.405 7.570 0.107 91 HB VAL 14 HB VAL 14 -5.059 8.178 -2.198 92 HG11 VAL 14 1HG1 VAL 14 -3.064 8.297 -3.273 93 HG12 VAL 14 2HG1 VAL 14 -2.477 8.549 -1.627 94 HG13 VAL 14 3HG1 VAL 14 -2.370 6.952 -2.368 95 HG21 VAL 14 3HG2 VAL 14 -4.703 5.967 -3.191 96 HG22 VAL 14 1HG2 VAL 14 -4.028 5.393 -1.666 97 HG23 VAL 14 2HG2 VAL 14 -5.722 5.872 -1.754 98 H CYS 15 H CYS 15 -1.862 7.682 0.003 99 HA CYS 15 HA CYS 15 -1.503 4.938 0.669 100 HB2 CYS 15 2HB CYS 15 0.193 6.415 -0.475 101 HB3 CYS 15 3HB CYS 15 0.476 7.183 1.084 102 H LEU 16 H LEU 16 -2.608 7.509 2.470 103 HA LEU 16 HA LEU 16 -2.343 6.016 4.929 104 HB2 LEU 16 2HB LEU 16 -1.342 7.850 6.190 105 HB3 LEU 16 3HB LEU 16 -0.264 7.258 4.928 106 HG LEU 16 HG LEU 16 -1.948 9.610 4.274 107 HD11 LEU 16 1HD1 LEU 16 0.351 9.682 6.214 108 HD12 LEU 16 2HD1 LEU 16 -1.290 10.282 6.453 109 HD13 LEU 16 3HD1 LEU 16 -0.212 11.093 5.317 110 HD21 LEU 16 3HD2 LEU 16 -0.250 10.107 2.810 111 HD22 LEU 16 1HD2 LEU 16 -0.137 8.347 2.864 112 HD23 LEU 16 2HD2 LEU 16 0.984 9.332 3.805 113 H LYS 17 H LYS 17 -4.669 6.195 3.971 114 HA LYS 17 HA LYS 17 -6.234 8.432 4.017 115 HB2 LYS 17 2HB LYS 17 -8.126 6.958 4.602 116 HB3 LYS 17 3HB LYS 17 -7.101 6.265 3.352 117 HG2 LYS 17 2HG LYS 17 -5.971 4.936 5.159 118 HG3 LYS 17 3HG LYS 17 -7.236 5.498 6.255 119 HD2 LYS 17 2HD LYS 17 -7.899 4.153 3.654 120 HD3 LYS 17 3HD LYS 17 -7.550 3.219 5.111 121 HE2 LYS 17 2HE LYS 17 -9.427 5.364 5.627 122 HE3 LYS 17 3HE LYS 17 -10.003 4.284 4.358 123 HZ1 LYS 17 3HZ LYS 17 -9.702 3.803 7.183 124 HZ2 LYS 17 1HZ LYS 17 -9.087 2.561 6.213 125 HZ3 LYS 17 2HZ LYS 17 -10.703 3.036 6.055 126 H THR 18 H THR 18 -4.785 6.822 6.713 127 HA THR 18 HA THR 18 -6.463 8.065 8.701 128 HB THR 18 HB THR 18 -5.338 5.839 9.032 129 HG1 THR 18 HG1 THR 18 -4.580 6.528 11.248 130 HG21 THR 18 3HG2 THR 18 -2.859 7.048 9.985 131 HG22 THR 18 1HG2 THR 18 -3.064 7.174 8.238 132 HG23 THR 18 2HG2 THR 18 -3.109 5.593 9.020 133 H CYS 19 H CYS 19 -5.105 9.842 6.836 134 HA CYS 19 HA CYS 19 -2.836 11.082 7.762 135 HB2 CYS 19 2HB CYS 19 -4.917 11.695 5.925 136 HB3 CYS 19 3HB CYS 19 -4.656 13.121 6.923 Start of MODEL 5 1 H1 ASP 1 H ASP 1 -0.584 0.758 1.802 2 HA ASP 1 HA ASP 1 0.373 0.622 -0.506 3 HB2 ASP 1 2HB ASP 1 -2.593 1.099 -0.688 4 HB3 ASP 1 3HB ASP 1 -1.609 -0.062 -1.575 5 H CYS 2 H CYS 2 1.539 2.366 -1.238 6 HA CYS 2 HA CYS 2 0.151 4.813 -1.978 7 HB2 CYS 2 2HB CYS 2 3.072 4.180 -2.394 8 HB3 CYS 2 3HB CYS 2 2.310 5.766 -2.327 9 HA PRO 3 HA PRO 3 -0.327 3.911 -6.247 10 HB2 PRO 3 2HB PRO 3 0.015 6.371 -7.343 11 HB3 PRO 3 3HB PRO 3 -1.427 5.921 -6.424 12 HG2 PRO 3 2HG PRO 3 0.979 7.465 -5.536 13 HG3 PRO 3 3HG PRO 3 -0.735 7.778 -5.208 14 HD2 PRO 3 2HD PRO 3 0.902 6.595 -3.404 15 HD3 PRO 3 3HD PRO 3 -0.827 6.210 -3.521 16 HA PRO 4 HA PRO 4 3.521 3.355 -8.301 17 HB2 PRO 4 2HB PRO 4 2.873 3.757 -10.907 18 HB3 PRO 4 3HB PRO 4 2.367 2.327 -10.001 19 HG2 PRO 4 2HG PRO 4 0.823 4.812 -10.634 20 HG3 PRO 4 3HG PRO 4 0.295 3.121 -10.696 21 HD2 PRO 4 2HD PRO 4 -0.314 4.763 -8.630 22 HD3 PRO 4 3HD PRO 4 -0.063 3.018 -8.421 23 H HIS 5 H HIS 5 1.784 6.210 -9.544 24 HA HIS 5 HA HIS 5 4.375 7.596 -9.751 25 HB2 HIS 5 2HB HIS 5 3.038 9.158 -11.302 26 HB3 HIS 5 3HB HIS 5 3.472 7.566 -11.918 27 HD1 HIS 5 HD1 HIS 5 0.496 9.344 -10.376 28 HD2 HIS 5 HD2 HIS 5 1.366 6.099 -12.820 29 HE1 HIS 5 HE1 HIS 5 -1.730 8.487 -11.172 30 HA PRO 6 HA PRO 6 3.177 10.514 -6.702 31 HB2 PRO 6 2HB PRO 6 4.292 12.798 -7.654 32 HB3 PRO 6 3HB PRO 6 5.246 11.478 -6.968 33 HG2 PRO 6 2HG PRO 6 4.714 12.136 -9.839 34 HG3 PRO 6 3HG PRO 6 6.232 11.641 -9.068 35 HD2 PRO 6 2HD PRO 6 4.680 9.920 -10.468 36 HD3 PRO 6 3HD PRO 6 5.652 9.410 -9.074 37 H VAL 7 H VAL 7 2.461 13.052 -6.716 38 HA VAL 7 HA VAL 7 0.633 14.396 -6.962 39 HB VAL 7 HB VAL 7 0.993 13.650 -9.868 40 HG11 VAL 7 1HG1 VAL 7 -1.008 15.206 -8.574 41 HG12 VAL 7 2HG1 VAL 7 0.012 16.284 -9.529 42 HG13 VAL 7 3HG1 VAL 7 -0.783 14.909 -10.297 43 HG21 VAL 7 3HG2 VAL 7 3.010 14.609 -9.375 44 HG22 VAL 7 1HG2 VAL 7 2.071 16.057 -9.737 45 HG23 VAL 7 2HG2 VAL 7 2.351 15.584 -8.061 46 HA PRO 8 HA PRO 8 -2.306 10.821 -7.068 47 HB2 PRO 8 2HB PRO 8 -3.459 11.411 -4.682 48 HB3 PRO 8 3HB PRO 8 -1.993 10.435 -4.825 49 HG2 PRO 8 2HG PRO 8 -2.277 13.338 -4.152 50 HG3 PRO 8 3HG PRO 8 -1.224 12.116 -3.414 51 HD2 PRO 8 2HD PRO 8 -0.325 13.906 -5.236 52 HD3 PRO 8 3HD PRO 8 0.341 12.266 -5.099 53 H GLY 9 H GLY 9 -4.797 11.104 -6.244 54 HA2 GLY 9 2HA GLY 9 -5.817 13.232 -7.945 55 HA3 GLY 9 3HA GLY 9 -6.750 11.918 -7.245 56 H MET 10 H MET 10 -8.355 12.910 -6.180 57 HA MET 10 HA MET 10 -8.277 15.407 -4.969 58 HB2 MET 10 2HB MET 10 -10.003 12.987 -4.520 59 HB3 MET 10 3HB MET 10 -10.220 14.444 -3.560 60 HG2 MET 10 2HG MET 10 -10.097 15.160 -6.316 61 HG3 MET 10 3HG MET 10 -11.262 13.854 -6.108 62 HE1 MET 10 3HE MET 10 -13.431 14.099 -5.643 63 HE2 MET 10 1HE MET 10 -13.324 14.233 -3.888 64 HE3 MET 10 2HE MET 10 -14.278 15.399 -4.804 65 H HIS 11 H HIS 11 -8.564 12.421 -3.058 66 HA HIS 11 HA HIS 11 -7.378 13.664 -0.770 67 HB2 HIS 11 2HB HIS 11 -7.869 10.711 -1.148 68 HB3 HIS 11 3HB HIS 11 -7.783 11.607 0.366 69 HD1 HIS 11 HD1 HIS 11 -9.798 13.512 0.564 70 HD2 HIS 11 HD2 HIS 11 -10.404 10.278 -1.972 71 HE1 HIS 11 HE1 HIS 11 -12.284 13.399 0.202 72 H LYS 12 H LYS 12 -5.275 14.210 -1.026 73 HA LYS 12 HA LYS 12 -3.362 12.628 -2.397 74 HB2 LYS 12 2HB LYS 12 -2.778 14.723 -0.304 75 HB3 LYS 12 3HB LYS 12 -1.733 14.201 -1.618 76 HG2 LYS 12 2HG LYS 12 -3.461 15.100 -3.208 77 HG3 LYS 12 3HG LYS 12 -4.261 15.815 -1.806 78 HD2 LYS 12 2HD LYS 12 -2.742 17.459 -1.639 79 HD3 LYS 12 3HD LYS 12 -1.390 16.365 -1.939 80 HE2 LYS 12 2HE LYS 12 -1.272 16.968 -4.081 81 HE3 LYS 12 3HE LYS 12 -3.005 16.741 -4.310 82 HZ1 LYS 12 3HZ LYS 12 -1.527 19.158 -3.924 83 HZ2 LYS 12 1HZ LYS 12 -2.824 19.030 -2.845 84 HZ3 LYS 12 2HZ LYS 12 -3.098 18.939 -4.511 85 H CYS 13 H CYS 13 -4.776 12.311 0.649 86 HA CYS 13 HA CYS 13 -2.491 10.919 1.818 87 HB2 CYS 13 2HB CYS 13 -5.174 11.770 2.892 88 HB3 CYS 13 3HB CYS 13 -4.123 10.674 3.784 89 H VAL 14 H VAL 14 -3.722 9.777 -0.501 90 HA VAL 14 HA VAL 14 -5.557 7.738 0.090 91 HB VAL 14 HB VAL 14 -5.159 8.371 -2.200 92 HG11 VAL 14 1HG1 VAL 14 -2.510 7.058 -2.352 93 HG12 VAL 14 2HG1 VAL 14 -3.146 8.440 -3.246 94 HG13 VAL 14 3HG1 VAL 14 -2.576 8.647 -1.589 95 HG21 VAL 14 3HG2 VAL 14 -5.906 6.083 -1.806 96 HG22 VAL 14 1HG2 VAL 14 -4.860 6.165 -3.223 97 HG23 VAL 14 2HG2 VAL 14 -4.231 5.543 -1.697 98 H CYS 15 H CYS 15 -2.011 7.736 0.034 99 HA CYS 15 HA CYS 15 -1.750 4.972 0.661 100 HB2 CYS 15 2HB CYS 15 0.009 6.411 -0.435 101 HB3 CYS 15 3HB CYS 15 0.293 7.145 1.140 102 H LEU 16 H LEU 16 -2.796 7.549 2.489 103 HA LEU 16 HA LEU 16 -2.615 6.009 4.926 104 HB2 LEU 16 2HB LEU 16 -1.573 7.789 6.231 105 HB3 LEU 16 3HB LEU 16 -0.497 7.181 4.975 106 HG LEU 16 HG LEU 16 -2.092 9.598 4.336 107 HD11 LEU 16 1HD1 LEU 16 -1.443 10.217 6.531 108 HD12 LEU 16 2HD1 LEU 16 -0.315 11.002 5.425 109 HD13 LEU 16 3HD1 LEU 16 0.179 9.559 6.310 110 HD21 LEU 16 3HD2 LEU 16 0.746 9.663 3.830 111 HD22 LEU 16 1HD2 LEU 16 -0.601 9.746 2.695 112 HD23 LEU 16 2HD2 LEU 16 0.025 8.178 3.207 113 H LYS 17 H LYS 17 -4.920 6.281 3.940 114 HA LYS 17 HA LYS 17 -6.411 8.568 4.002 115 HB2 LYS 17 2HB LYS 17 -8.359 7.148 4.537 116 HB3 LYS 17 3HB LYS 17 -7.340 6.442 3.289 117 HG2 LYS 17 2HG LYS 17 -6.255 5.236 5.385 118 HG3 LYS 17 3HG LYS 17 -7.859 5.533 6.061 119 HD2 LYS 17 2HD LYS 17 -8.334 3.559 5.066 120 HD3 LYS 17 3HD LYS 17 -8.542 4.575 3.638 121 HE2 LYS 17 2HE LYS 17 -7.004 3.307 2.645 122 HE3 LYS 17 3HE LYS 17 -5.818 4.051 3.717 123 HZ1 LYS 17 3HZ LYS 17 -7.327 1.806 4.797 124 HZ2 LYS 17 1HZ LYS 17 -5.700 2.220 5.008 125 HZ3 LYS 17 2HZ LYS 17 -6.198 1.441 3.591 126 H THR 18 H THR 18 -5.054 6.867 6.690 127 HA THR 18 HA THR 18 -6.718 8.134 8.675 128 HB THR 18 HB THR 18 -5.671 5.867 8.985 129 HG1 THR 18 HG1 THR 18 -6.412 6.878 10.821 130 HG21 THR 18 3HG2 THR 18 -3.453 5.549 8.991 131 HG22 THR 18 1HG2 THR 18 -3.167 6.970 9.995 132 HG23 THR 18 2HG2 THR 18 -3.343 7.145 8.249 133 H CYS 19 H CYS 19 -5.277 9.894 6.858 134 HA CYS 19 HA CYS 19 -2.981 11.044 7.835 135 HB2 CYS 19 2HB CYS 19 -5.016 11.754 5.980 136 HB3 CYS 19 3HB CYS 19 -4.719 13.156 7.004 Start of MODEL 6 1 H1 ASP 1 H ASP 1 1.622 0.119 0.797 2 HA ASP 1 HA ASP 1 1.239 -0.566 -1.937 3 HB2 ASP 1 2HB ASP 1 -0.945 0.171 0.010 4 HB3 ASP 1 3HB ASP 1 -1.046 -0.911 -1.376 5 H CYS 2 H CYS 2 2.391 2.016 -1.691 6 HA CYS 2 HA CYS 2 0.273 3.908 -2.328 7 HB2 CYS 2 2HB CYS 2 3.241 4.441 -2.392 8 HB3 CYS 2 3HB CYS 2 1.933 5.604 -2.204 9 HA PRO 3 HA PRO 3 0.580 3.619 -6.697 10 HB2 PRO 3 2HB PRO 3 0.082 6.186 -7.426 11 HB3 PRO 3 3HB PRO 3 -1.168 5.107 -6.796 12 HG2 PRO 3 2HG PRO 3 0.390 7.232 -5.376 13 HG3 PRO 3 3HG PRO 3 -1.340 6.857 -5.275 14 HD2 PRO 3 2HD PRO 3 0.437 6.048 -3.400 15 HD3 PRO 3 3HD PRO 3 -1.003 5.100 -3.822 16 HA PRO 4 HA PRO 4 4.543 4.810 -8.186 17 HB2 PRO 4 2HB PRO 4 4.054 5.353 -10.801 18 HB3 PRO 4 3HB PRO 4 4.038 3.713 -10.141 19 HG2 PRO 4 2HG PRO 4 1.741 5.541 -10.727 20 HG3 PRO 4 3HG PRO 4 1.900 3.805 -11.050 21 HD2 PRO 4 2HD PRO 4 0.513 4.772 -8.936 22 HD3 PRO 4 3HD PRO 4 1.383 3.226 -8.880 23 H HIS 5 H HIS 5 1.948 7.012 -9.216 24 HA HIS 5 HA HIS 5 3.848 9.249 -8.949 25 HB2 HIS 5 2HB HIS 5 2.134 10.454 -10.456 26 HB3 HIS 5 3HB HIS 5 3.198 9.263 -11.200 27 HD1 HIS 5 HD1 HIS 5 -0.346 9.518 -9.866 28 HD2 HIS 5 HD2 HIS 5 1.901 7.303 -12.569 29 HE1 HIS 5 HE1 HIS 5 -1.996 8.046 -11.064 30 HA PRO 6 HA PRO 6 1.408 11.004 -5.753 31 HB2 PRO 6 2HB PRO 6 1.643 13.659 -6.269 32 HB3 PRO 6 3HB PRO 6 2.971 12.684 -5.630 33 HG2 PRO 6 2HG PRO 6 2.446 13.557 -8.445 34 HG3 PRO 6 3HG PRO 6 3.976 13.530 -7.548 35 HD2 PRO 6 2HD PRO 6 3.301 11.612 -9.337 36 HD3 PRO 6 3HD PRO 6 4.287 11.273 -7.900 37 H VAL 7 H VAL 7 -0.684 11.488 -5.351 38 HA VAL 7 HA VAL 7 -2.347 12.304 -7.643 39 HB VAL 7 HB VAL 7 -3.172 10.721 -5.204 40 HG11 VAL 7 1HG1 VAL 7 -5.030 10.558 -7.351 41 HG12 VAL 7 2HG1 VAL 7 -5.273 11.208 -5.728 42 HG13 VAL 7 3HG1 VAL 7 -4.705 12.260 -7.025 43 HG21 VAL 7 3HG2 VAL 7 -2.318 9.952 -7.945 44 HG22 VAL 7 1HG2 VAL 7 -2.042 9.141 -6.404 45 HG23 VAL 7 2HG2 VAL 7 -3.617 9.029 -7.190 46 HA PRO 8 HA PRO 8 -2.505 15.798 -4.606 47 HB2 PRO 8 2HB PRO 8 -2.386 17.742 -6.497 48 HB3 PRO 8 3HB PRO 8 -0.946 16.983 -5.808 49 HG2 PRO 8 2HG PRO 8 -2.327 16.419 -8.404 50 HG3 PRO 8 3HG PRO 8 -0.591 16.552 -8.066 51 HD2 PRO 8 2HD PRO 8 -1.851 14.167 -8.309 52 HD3 PRO 8 3HD PRO 8 -0.463 14.408 -7.227 53 H GLY 9 H GLY 9 -4.285 17.030 -4.087 54 HA2 GLY 9 2HA GLY 9 -6.399 17.959 -4.287 55 HA3 GLY 9 3HA GLY 9 -6.405 17.497 -5.982 56 H MET 10 H MET 10 -6.390 14.940 -6.192 57 HA MET 10 HA MET 10 -8.871 14.095 -5.026 58 HB2 MET 10 2HB MET 10 -6.906 12.803 -6.905 59 HB3 MET 10 3HB MET 10 -8.299 11.930 -6.281 60 HG2 MET 10 2HG MET 10 -9.080 14.495 -7.329 61 HG3 MET 10 3HG MET 10 -8.192 13.562 -8.531 62 HE1 MET 10 3HE MET 10 -10.125 13.814 -9.946 63 HE2 MET 10 1HE MET 10 -11.492 12.700 -9.977 64 HE3 MET 10 2HE MET 10 -11.583 14.180 -9.023 65 H HIS 11 H HIS 11 -7.711 14.419 -2.813 66 HA HIS 11 HA HIS 11 -6.874 13.526 -0.890 67 HB2 HIS 11 2HB HIS 11 -7.764 10.867 -2.003 68 HB3 HIS 11 3HB HIS 11 -7.670 11.356 -0.314 69 HD1 HIS 11 HD1 HIS 11 -9.377 13.518 0.208 70 HD2 HIS 11 HD2 HIS 11 -10.279 10.993 -2.966 71 HE1 HIS 11 HE1 HIS 11 -11.821 13.878 -0.264 72 H LYS 12 H LYS 12 -4.690 14.001 -1.491 73 HA LYS 12 HA LYS 12 -3.042 12.148 -2.867 74 HB2 LYS 12 2HB LYS 12 -2.673 14.674 -2.418 75 HB3 LYS 12 3HB LYS 12 -2.001 14.148 -0.880 76 HG2 LYS 12 2HG LYS 12 -0.605 12.552 -2.483 77 HG3 LYS 12 3HG LYS 12 -0.926 13.861 -3.623 78 HD2 LYS 12 2HD LYS 12 -0.031 14.693 -0.940 79 HD3 LYS 12 3HD LYS 12 1.163 13.827 -1.909 80 HE2 LYS 12 2HE LYS 12 0.030 15.624 -3.686 81 HE3 LYS 12 3HE LYS 12 0.150 16.535 -2.181 82 HZ1 LYS 12 3HZ LYS 12 2.393 15.063 -3.456 83 HZ2 LYS 12 1HZ LYS 12 2.487 16.027 -2.069 84 HZ3 LYS 12 2HZ LYS 12 2.144 16.733 -3.567 85 H CYS 13 H CYS 13 -4.348 12.118 0.241 86 HA CYS 13 HA CYS 13 -2.191 10.517 1.382 87 HB2 CYS 13 2HB CYS 13 -4.712 11.716 2.518 88 HB3 CYS 13 3HB CYS 13 -3.758 10.540 3.417 89 H VAL 14 H VAL 14 -3.647 9.438 -0.837 90 HA VAL 14 HA VAL 14 -5.674 7.650 -0.087 91 HB VAL 14 HB VAL 14 -5.309 8.145 -2.416 92 HG11 VAL 14 1HG1 VAL 14 -2.687 8.143 -1.922 93 HG12 VAL 14 2HG1 VAL 14 -2.837 6.529 -2.619 94 HG13 VAL 14 3HG1 VAL 14 -3.350 7.941 -3.543 95 HG21 VAL 14 3HG2 VAL 14 -5.313 5.882 -3.355 96 HG22 VAL 14 1HG2 VAL 14 -4.689 5.251 -1.831 97 HG23 VAL 14 2HG2 VAL 14 -6.295 5.976 -1.893 98 H CYS 15 H CYS 15 -2.158 7.234 -0.284 99 HA CYS 15 HA CYS 15 -2.186 4.484 0.448 100 HB2 CYS 15 2HB CYS 15 -0.324 5.658 -0.776 101 HB3 CYS 15 3HB CYS 15 0.106 6.430 0.747 102 H LEU 16 H LEU 16 -2.848 7.233 2.206 103 HA LEU 16 HA LEU 16 -2.741 5.772 4.696 104 HB2 LEU 16 2HB LEU 16 -1.445 7.464 5.885 105 HB3 LEU 16 3HB LEU 16 -0.502 6.690 4.614 106 HG LEU 16 HG LEU 16 -1.834 9.251 3.936 107 HD11 LEU 16 1HD1 LEU 16 -1.022 9.847 6.094 108 HD12 LEU 16 2HD1 LEU 16 0.109 10.493 4.905 109 HD13 LEU 16 3HD1 LEU 16 0.516 9.033 5.806 110 HD21 LEU 16 3HD2 LEU 16 -0.562 8.189 2.233 111 HD22 LEU 16 1HD2 LEU 16 0.802 7.931 3.321 112 HD23 LEU 16 2HD2 LEU 16 0.386 9.565 2.800 113 H LYS 17 H LYS 17 -5.040 6.274 3.792 114 HA LYS 17 HA LYS 17 -6.254 8.720 3.814 115 HB2 LYS 17 2HB LYS 17 -8.327 7.558 4.486 116 HB3 LYS 17 3HB LYS 17 -7.452 6.691 3.231 117 HG2 LYS 17 2HG LYS 17 -7.436 4.872 4.485 118 HG3 LYS 17 3HG LYS 17 -6.557 5.735 5.749 119 HD2 LYS 17 2HD LYS 17 -8.665 6.536 6.681 120 HD3 LYS 17 3HD LYS 17 -9.555 5.711 5.399 121 HE2 LYS 17 2HE LYS 17 -7.964 3.723 6.459 122 HE3 LYS 17 3HE LYS 17 -8.436 4.663 7.874 123 HZ1 LYS 17 3HZ LYS 17 -10.693 4.318 6.259 124 HZ2 LYS 17 1HZ LYS 17 -10.410 3.698 7.808 125 HZ3 LYS 17 2HZ LYS 17 -9.961 2.804 6.444 126 H THR 18 H THR 18 -4.985 6.976 6.518 127 HA THR 18 HA THR 18 -6.403 8.503 8.510 128 HB THR 18 HB THR 18 -5.613 6.142 8.876 129 HG1 THR 18 HG1 THR 18 -5.819 6.721 10.893 130 HG21 THR 18 3HG2 THR 18 -3.189 7.105 7.992 131 HG22 THR 18 1HG2 THR 18 -3.447 5.566 8.813 132 HG23 THR 18 2HG2 THR 18 -2.956 6.986 9.736 133 H CYS 19 H CYS 19 -4.850 10.013 6.565 134 HA CYS 19 HA CYS 19 -2.396 10.922 7.400 135 HB2 CYS 19 2HB CYS 19 -4.418 11.797 5.601 136 HB3 CYS 19 3HB CYS 19 -3.914 13.190 6.552 Start of MODEL 7 1 H1 ASP 1 H ASP 1 0.359 -1.297 -1.528 2 HA ASP 1 HA ASP 1 0.283 0.711 -0.403 3 HB2 ASP 1 2HB ASP 1 3.283 0.448 -0.361 4 HB3 ASP 1 3HB ASP 1 2.218 1.056 0.904 5 H CYS 2 H CYS 2 -0.070 2.718 -1.058 6 HA CYS 2 HA CYS 2 0.123 4.716 -2.130 7 HB2 CYS 2 2HB CYS 2 3.021 4.030 -2.621 8 HB3 CYS 2 3HB CYS 2 2.293 5.630 -2.510 9 HA PRO 3 HA PRO 3 -0.467 3.890 -6.400 10 HB2 PRO 3 2HB PRO 3 -0.096 6.359 -7.466 11 HB3 PRO 3 3HB PRO 3 -1.527 5.925 -6.523 12 HG2 PRO 3 2HG PRO 3 0.931 7.404 -5.665 13 HG3 PRO 3 3HG PRO 3 -0.769 7.748 -5.294 14 HD2 PRO 3 2HD PRO 3 0.881 6.503 -3.545 15 HD3 PRO 3 3HD PRO 3 -0.858 6.157 -3.629 16 HA PRO 4 HA PRO 4 3.323 3.286 -8.547 17 HB2 PRO 4 2HB PRO 4 2.627 3.742 -11.131 18 HB3 PRO 4 3HB PRO 4 2.110 2.309 -10.236 19 HG2 PRO 4 2HG PRO 4 0.607 4.836 -10.797 20 HG3 PRO 4 3HG PRO 4 0.041 3.158 -10.873 21 HD2 PRO 4 2HD PRO 4 -0.488 4.779 -8.770 22 HD3 PRO 4 3HD PRO 4 -0.269 3.026 -8.593 23 H HIS 5 H HIS 5 1.626 6.184 -9.749 24 HA HIS 5 HA HIS 5 4.240 7.523 -9.970 25 HB2 HIS 5 2HB HIS 5 2.916 9.127 -11.487 26 HB3 HIS 5 3HB HIS 5 3.300 7.530 -12.123 27 HD1 HIS 5 HD1 HIS 5 0.395 9.370 -10.519 28 HD2 HIS 5 HD2 HIS 5 1.143 6.122 -13.000 29 HE1 HIS 5 HE1 HIS 5 -1.865 8.575 -11.284 30 HA PRO 6 HA PRO 6 3.147 10.430 -6.872 31 HB2 PRO 6 2HB PRO 6 4.296 12.701 -7.816 32 HB3 PRO 6 3HB PRO 6 5.231 11.354 -7.158 33 HG2 PRO 6 2HG PRO 6 4.673 12.055 -10.014 34 HG3 PRO 6 3HG PRO 6 6.190 11.519 -9.270 35 HD2 PRO 6 2HD PRO 6 4.583 9.847 -10.666 36 HD3 PRO 6 3HD PRO 6 5.564 9.301 -9.291 37 H VAL 7 H VAL 7 2.484 12.984 -6.850 38 HA VAL 7 HA VAL 7 0.681 14.367 -7.053 39 HB VAL 7 HB VAL 7 0.986 13.649 -9.973 40 HG11 VAL 7 1HG1 VAL 7 0.065 16.299 -9.584 41 HG12 VAL 7 2HG1 VAL 7 -0.767 14.953 -10.365 42 HG13 VAL 7 3HG1 VAL 7 -0.965 15.228 -8.634 43 HG21 VAL 7 3HG2 VAL 7 2.129 16.013 -9.852 44 HG22 VAL 7 1HG2 VAL 7 2.391 15.558 -8.169 45 HG23 VAL 7 2HG2 VAL 7 3.035 14.550 -9.465 46 HA PRO 8 HA PRO 8 -2.333 10.854 -7.162 47 HB2 PRO 8 2HB PRO 8 -3.441 11.440 -4.754 48 HB3 PRO 8 3HB PRO 8 -1.998 10.435 -4.928 49 HG2 PRO 8 2HG PRO 8 -2.212 13.335 -4.217 50 HG3 PRO 8 3HG PRO 8 -1.176 12.083 -3.508 51 HD2 PRO 8 2HD PRO 8 -0.264 13.875 -5.321 52 HD3 PRO 8 3HD PRO 8 0.370 12.220 -5.212 53 H GLY 9 H GLY 9 -4.807 11.180 -6.298 54 HA2 GLY 9 2HA GLY 9 -5.791 13.389 -7.931 55 HA3 GLY 9 3HA GLY 9 -6.741 12.046 -7.314 56 H MET 10 H MET 10 -8.352 13.004 -6.222 57 HA MET 10 HA MET 10 -8.289 15.425 -4.885 58 HB2 MET 10 2HB MET 10 -10.051 13.079 -4.929 59 HB3 MET 10 3HB MET 10 -10.120 13.993 -3.428 60 HG2 MET 10 2HG MET 10 -10.190 15.776 -5.673 61 HG3 MET 10 3HG MET 10 -11.434 14.539 -5.833 62 HE1 MET 10 3HE MET 10 -13.444 17.394 -4.900 63 HE2 MET 10 1HE MET 10 -13.047 16.059 -5.982 64 HE3 MET 10 2HE MET 10 -14.103 15.786 -4.597 65 H HIS 11 H HIS 11 -8.539 12.356 -3.106 66 HA HIS 11 HA HIS 11 -7.337 13.517 -0.778 67 HB2 HIS 11 2HB HIS 11 -7.860 10.583 -1.251 68 HB3 HIS 11 3HB HIS 11 -7.753 11.426 0.291 69 HD1 HIS 11 HD1 HIS 11 -9.696 13.715 -0.123 70 HD2 HIS 11 HD2 HIS 11 -10.458 9.827 -1.374 71 HE1 HIS 11 HE1 HIS 11 -12.199 13.542 -0.293 72 H LYS 12 H LYS 12 -5.234 14.073 -1.104 73 HA LYS 12 HA LYS 12 -3.355 12.480 -2.507 74 HB2 LYS 12 2HB LYS 12 -2.803 14.623 -0.448 75 HB3 LYS 12 3HB LYS 12 -1.683 14.027 -1.666 76 HG2 LYS 12 2HG LYS 12 -2.880 15.041 -3.416 77 HG3 LYS 12 3HG LYS 12 -4.288 15.331 -2.391 78 HD2 LYS 12 2HD LYS 12 -2.589 16.747 -0.985 79 HD3 LYS 12 3HD LYS 12 -1.679 16.781 -2.497 80 HE2 LYS 12 2HE LYS 12 -3.646 17.691 -3.646 81 HE3 LYS 12 3HE LYS 12 -4.540 17.669 -2.127 82 HZ1 LYS 12 3HZ LYS 12 -3.095 19.756 -3.065 83 HZ2 LYS 12 1HZ LYS 12 -2.029 19.055 -1.954 84 HZ3 LYS 12 2HZ LYS 12 -3.570 19.544 -1.455 85 H CYS 13 H CYS 13 -4.716 12.170 0.563 86 HA CYS 13 HA CYS 13 -2.417 10.770 1.692 87 HB2 CYS 13 2HB CYS 13 -5.080 11.627 2.811 88 HB3 CYS 13 3HB CYS 13 -4.016 10.530 3.686 89 H VAL 14 H VAL 14 -3.688 9.631 -0.606 90 HA VAL 14 HA VAL 14 -5.520 7.599 0.013 91 HB VAL 14 HB VAL 14 -5.154 8.230 -2.283 92 HG11 VAL 14 1HG1 VAL 14 -2.561 8.496 -1.711 93 HG12 VAL 14 2HG1 VAL 14 -2.513 6.907 -2.476 94 HG13 VAL 14 3HG1 VAL 14 -3.157 8.292 -3.358 95 HG21 VAL 14 3HG2 VAL 14 -5.905 5.946 -1.877 96 HG22 VAL 14 1HG2 VAL 14 -4.878 6.022 -3.310 97 HG23 VAL 14 2HG2 VAL 14 -4.230 5.399 -1.793 98 H CYS 15 H CYS 15 -1.976 7.584 -0.095 99 HA CYS 15 HA CYS 15 -1.716 4.819 0.528 100 HB2 CYS 15 2HB CYS 15 0.032 6.250 -0.595 101 HB3 CYS 15 3HB CYS 15 0.342 6.986 0.974 102 H LEU 16 H LEU 16 -2.725 7.401 2.370 103 HA LEU 16 HA LEU 16 -2.513 5.861 4.805 104 HB2 LEU 16 2HB LEU 16 -1.444 7.637 6.094 105 HB3 LEU 16 3HB LEU 16 -0.390 7.026 4.822 106 HG LEU 16 HG LEU 16 -1.986 9.447 4.206 107 HD11 LEU 16 1HD1 LEU 16 -1.305 10.064 6.392 108 HD12 LEU 16 2HD1 LEU 16 -0.193 10.848 5.270 109 HD13 LEU 16 3HD1 LEU 16 0.313 9.404 6.147 110 HD21 LEU 16 3HD2 LEU 16 0.184 10.056 3.123 111 HD22 LEU 16 1HD2 LEU 16 -0.553 8.577 2.507 112 HD23 LEU 16 2HD2 LEU 16 0.809 8.484 3.624 113 H LYS 17 H LYS 17 -4.831 6.141 3.854 114 HA LYS 17 HA LYS 17 -6.313 8.433 3.937 115 HB2 LYS 17 2HB LYS 17 -8.258 7.020 4.502 116 HB3 LYS 17 3HB LYS 17 -7.260 6.309 3.240 117 HG2 LYS 17 2HG LYS 17 -7.095 4.450 4.421 118 HG3 LYS 17 3HG LYS 17 -6.311 5.344 5.725 119 HD2 LYS 17 2HD LYS 17 -8.160 4.378 6.764 120 HD3 LYS 17 3HD LYS 17 -8.702 6.020 6.409 121 HE2 LYS 17 2HE LYS 17 -10.210 5.330 4.868 122 HE3 LYS 17 3HE LYS 17 -9.192 4.003 4.310 123 HZ1 LYS 17 3HZ LYS 17 -10.111 2.578 5.761 124 HZ2 LYS 17 1HZ LYS 17 -11.399 3.675 5.770 125 HZ3 LYS 17 2HZ LYS 17 -10.238 3.723 6.999 126 H THR 18 H THR 18 -4.922 6.729 6.606 127 HA THR 18 HA THR 18 -6.551 8.003 8.615 128 HB THR 18 HB THR 18 -5.509 5.732 8.910 129 HG1 THR 18 HG1 THR 18 -6.178 7.255 10.667 130 HG21 THR 18 3HG2 THR 18 -3.189 6.990 8.131 131 HG22 THR 18 1HG2 THR 18 -3.290 5.404 8.895 132 HG23 THR 18 2HG2 THR 18 -2.985 6.838 9.876 133 H CYS 19 H CYS 19 -5.131 9.757 6.775 134 HA CYS 19 HA CYS 19 -2.816 10.898 7.716 135 HB2 CYS 19 2HB CYS 19 -4.876 11.615 5.892 136 HB3 CYS 19 3HB CYS 19 -4.561 13.016 6.912 Start of MODEL 8 1 H1 ASP 1 H ASP 1 1.625 1.149 1.320 2 HA ASP 1 HA ASP 1 2.293 0.132 -0.641 3 HB2 ASP 1 2HB ASP 1 -0.519 0.496 -1.683 4 HB3 ASP 1 3HB ASP 1 0.727 -0.582 -2.307 5 H CYS 2 H CYS 2 0.050 2.859 -0.918 6 HA CYS 2 HA CYS 2 0.210 4.856 -1.995 7 HB2 CYS 2 2HB CYS 2 3.135 4.246 -2.423 8 HB3 CYS 2 3HB CYS 2 2.363 5.826 -2.337 9 HA PRO 3 HA PRO 3 -0.269 3.995 -6.272 10 HB2 PRO 3 2HB PRO 3 0.056 6.468 -7.343 11 HB3 PRO 3 3HB PRO 3 -1.381 5.999 -6.427 12 HG2 PRO 3 2HG PRO 3 1.017 7.549 -5.527 13 HG3 PRO 3 3HG PRO 3 -0.698 7.848 -5.193 14 HD2 PRO 3 2HD PRO 3 0.949 6.657 -3.404 15 HD3 PRO 3 3HD PRO 3 -0.779 6.263 -3.521 16 HA PRO 4 HA PRO 4 3.578 3.484 -8.339 17 HB2 PRO 4 2HB PRO 4 2.924 3.910 -10.939 18 HB3 PRO 4 3HB PRO 4 2.427 2.467 -10.047 19 HG2 PRO 4 2HG PRO 4 0.868 4.950 -10.651 20 HG3 PRO 4 3HG PRO 4 0.349 3.256 -10.731 21 HD2 PRO 4 2HD PRO 4 -0.266 4.872 -8.647 22 HD3 PRO 4 3HD PRO 4 -0.004 3.127 -8.456 23 H HIS 5 H HIS 5 1.827 6.333 -9.577 24 HA HIS 5 HA HIS 5 4.408 7.739 -9.763 25 HB2 HIS 5 2HB HIS 5 3.066 9.306 -11.302 26 HB3 HIS 5 3HB HIS 5 3.500 7.719 -11.929 27 HD1 HIS 5 HD1 HIS 5 0.525 9.483 -10.370 28 HD2 HIS 5 HD2 HIS 5 1.394 6.256 -12.838 29 HE1 HIS 5 HE1 HIS 5 -1.701 8.628 -11.168 30 HA PRO 6 HA PRO 6 3.193 10.623 -6.687 31 HB2 PRO 6 2HB PRO 6 4.297 12.921 -7.619 32 HB3 PRO 6 3HB PRO 6 5.257 11.599 -6.944 33 HG2 PRO 6 2HG PRO 6 4.724 12.281 -9.809 34 HG3 PRO 6 3HG PRO 6 6.243 11.786 -9.041 35 HD2 PRO 6 2HD PRO 6 4.701 10.070 -10.458 36 HD3 PRO 6 3HD PRO 6 5.675 9.552 -9.067 37 H VAL 7 H VAL 7 2.463 13.157 -6.679 38 HA VAL 7 HA VAL 7 0.628 14.492 -6.912 39 HB VAL 7 HB VAL 7 0.998 13.780 -9.825 40 HG11 VAL 7 1HG1 VAL 7 -1.007 15.324 -8.511 41 HG12 VAL 7 2HG1 VAL 7 0.002 16.400 -9.479 42 HG13 VAL 7 3HG1 VAL 7 -0.796 15.020 -10.235 43 HG21 VAL 7 3HG2 VAL 7 2.353 15.765 -9.980 44 HG22 VAL 7 1HG2 VAL 7 2.052 16.148 -8.285 45 HG23 VAL 7 2HG2 VAL 7 3.004 14.726 -8.713 46 HA PRO 8 HA PRO 8 -2.291 10.902 -7.062 47 HB2 PRO 8 2HB PRO 8 -3.455 11.464 -4.674 48 HB3 PRO 8 3HB PRO 8 -1.983 10.497 -4.821 49 HG2 PRO 8 2HG PRO 8 -2.285 13.392 -4.122 50 HG3 PRO 8 3HG PRO 8 -1.228 12.169 -3.393 51 HD2 PRO 8 2HD PRO 8 -0.333 13.981 -5.195 52 HD3 PRO 8 3HD PRO 8 0.342 12.344 -5.072 53 H GLY 9 H GLY 9 -4.787 11.165 -6.241 54 HA2 GLY 9 2HA GLY 9 -5.809 13.320 -7.914 55 HA3 GLY 9 3HA GLY 9 -6.735 11.976 -7.262 56 H MET 10 H MET 10 -8.365 12.927 -6.194 57 HA MET 10 HA MET 10 -8.339 15.388 -4.920 58 HB2 MET 10 2HB MET 10 -10.081 13.028 -4.934 59 HB3 MET 10 3HB MET 10 -10.172 13.968 -3.451 60 HG2 MET 10 2HG MET 10 -10.323 15.942 -5.273 61 HG3 MET 10 3HG MET 10 -11.073 14.625 -6.171 62 HE1 MET 10 3HE MET 10 -13.257 14.440 -6.334 63 HE2 MET 10 1HE MET 10 -14.536 14.914 -5.216 64 HE3 MET 10 2HE MET 10 -13.631 16.147 -6.093 65 H HIS 11 H HIS 11 -8.584 12.357 -3.077 66 HA HIS 11 HA HIS 11 -7.426 13.573 -0.758 67 HB2 HIS 11 2HB HIS 11 -7.885 10.622 -1.191 68 HB3 HIS 11 3HB HIS 11 -7.816 11.491 0.339 69 HD1 HIS 11 HD1 HIS 11 -9.863 13.296 0.650 70 HD2 HIS 11 HD2 HIS 11 -10.401 10.253 -2.127 71 HE1 HIS 11 HE1 HIS 11 -12.343 13.182 0.249 72 H LYS 12 H LYS 12 -5.329 14.153 -1.021 73 HA LYS 12 HA LYS 12 -3.397 12.598 -2.396 74 HB2 LYS 12 2HB LYS 12 -2.995 14.788 -0.349 75 HB3 LYS 12 3HB LYS 12 -1.757 14.157 -1.428 76 HG2 LYS 12 2HG LYS 12 -3.766 14.871 -3.158 77 HG3 LYS 12 3HG LYS 12 -3.840 16.126 -1.919 78 HD2 LYS 12 2HD LYS 12 -1.367 16.422 -2.199 79 HD3 LYS 12 3HD LYS 12 -1.453 15.323 -3.578 80 HE2 LYS 12 2HE LYS 12 -3.278 17.681 -3.474 81 HE3 LYS 12 3HE LYS 12 -1.589 17.922 -3.916 82 HZ1 LYS 12 3HZ LYS 12 -2.313 15.808 -5.435 83 HZ2 LYS 12 1HZ LYS 12 -2.272 17.415 -5.962 84 HZ3 LYS 12 2HZ LYS 12 -3.727 16.737 -5.430 85 H CYS 13 H CYS 13 -4.810 12.252 0.645 86 HA CYS 13 HA CYS 13 -2.509 10.887 1.813 87 HB2 CYS 13 2HB CYS 13 -5.206 11.696 2.886 88 HB3 CYS 13 3HB CYS 13 -4.141 10.613 3.776 89 H VAL 14 H VAL 14 -3.721 9.737 -0.512 90 HA VAL 14 HA VAL 14 -5.529 7.671 0.068 91 HB VAL 14 HB VAL 14 -5.136 8.317 -2.219 92 HG11 VAL 14 1HG1 VAL 14 -2.469 7.041 -2.370 93 HG12 VAL 14 2HG1 VAL 14 -3.123 8.418 -3.261 94 HG13 VAL 14 3HG1 VAL 14 -2.558 8.626 -1.603 95 HG21 VAL 14 3HG2 VAL 14 -4.172 5.501 -1.725 96 HG22 VAL 14 1HG2 VAL 14 -5.854 6.021 -1.835 97 HG23 VAL 14 2HG2 VAL 14 -4.806 6.118 -3.250 98 H CYS 15 H CYS 15 -1.984 7.717 0.020 99 HA CYS 15 HA CYS 15 -1.687 4.955 0.637 100 HB2 CYS 15 2HB CYS 15 0.054 6.419 -0.453 101 HB3 CYS 15 3HB CYS 15 0.327 7.154 1.124 102 H LEU 16 H LEU 16 -2.770 7.511 2.471 103 HA LEU 16 HA LEU 16 -2.571 5.966 4.904 104 HB2 LEU 16 2HB LEU 16 -1.555 7.755 6.216 105 HB3 LEU 16 3HB LEU 16 -0.469 7.166 4.959 106 HG LEU 16 HG LEU 16 -2.096 9.564 4.328 107 HD11 LEU 16 1HD1 LEU 16 0.186 9.554 6.290 108 HD12 LEU 16 2HD1 LEU 16 -1.447 10.173 6.532 109 HD13 LEU 16 3HD1 LEU 16 -0.350 10.993 5.422 110 HD21 LEU 16 3HD2 LEU 16 0.297 10.156 3.457 111 HD22 LEU 16 1HD2 LEU 16 -0.707 8.996 2.586 112 HD23 LEU 16 2HD2 LEU 16 0.578 8.425 3.652 113 H LYS 17 H LYS 17 -4.878 6.210 3.915 114 HA LYS 17 HA LYS 17 -6.399 8.476 3.983 115 HB2 LYS 17 2HB LYS 17 -8.329 7.028 4.510 116 HB3 LYS 17 3HB LYS 17 -7.299 6.341 3.261 117 HG2 LYS 17 2HG LYS 17 -7.180 4.473 4.436 118 HG3 LYS 17 3HG LYS 17 -6.342 5.356 5.714 119 HD2 LYS 17 2HD LYS 17 -8.233 5.587 6.982 120 HD3 LYS 17 3HD LYS 17 -9.305 5.567 5.580 121 HE2 LYS 17 2HE LYS 17 -8.004 3.052 5.710 122 HE3 LYS 17 3HE LYS 17 -8.602 3.428 7.325 123 HZ1 LYS 17 3HZ LYS 17 -10.191 2.224 5.832 124 HZ2 LYS 17 1HZ LYS 17 -10.291 3.632 4.899 125 HZ3 LYS 17 2HZ LYS 17 -10.791 3.651 6.515 126 H THR 18 H THR 18 -5.024 6.785 6.667 127 HA THR 18 HA THR 18 -6.708 8.022 8.654 128 HB THR 18 HB THR 18 -5.632 5.768 8.958 129 HG1 THR 18 HG1 THR 18 -6.370 6.695 10.813 130 HG21 THR 18 3HG2 THR 18 -3.320 7.074 8.227 131 HG22 THR 18 1HG2 THR 18 -3.408 5.478 8.970 132 HG23 THR 18 2HG2 THR 18 -3.144 6.904 9.973 133 H CYS 19 H CYS 19 -5.286 9.807 6.845 134 HA CYS 19 HA CYS 19 -3.007 10.984 7.830 135 HB2 CYS 19 2HB CYS 19 -5.051 11.675 5.977 136 HB3 CYS 19 3HB CYS 19 -4.771 13.076 7.005 Start of MODEL 9 1 H1 ASP 1 H ASP 1 -1.397 -0.333 -0.433 2 HA ASP 1 HA ASP 1 1.508 0.077 -0.443 3 HB2 ASP 1 2HB ASP 1 0.034 -1.138 -2.782 4 HB3 ASP 1 3HB ASP 1 1.774 -0.942 -2.593 5 H CYS 2 H CYS 2 2.151 1.939 -1.368 6 HA CYS 2 HA CYS 2 0.124 3.820 -2.178 7 HB2 CYS 2 2HB CYS 2 3.107 4.247 -2.298 8 HB3 CYS 2 3HB CYS 2 1.842 5.461 -2.136 9 HA PRO 3 HA PRO 3 0.363 3.359 -6.537 10 HB2 PRO 3 2HB PRO 3 -0.055 5.914 -7.354 11 HB3 PRO 3 3HB PRO 3 -1.334 4.902 -6.671 12 HG2 PRO 3 2HG PRO 3 0.314 7.024 -5.349 13 HG3 PRO 3 3HG PRO 3 -1.426 6.713 -5.214 14 HD2 PRO 3 2HD PRO 3 0.347 5.912 -3.331 15 HD3 PRO 3 3HD PRO 3 -1.130 5.000 -3.700 16 HA PRO 4 HA PRO 4 4.344 4.356 -8.116 17 HB2 PRO 4 2HB PRO 4 3.840 4.820 -10.743 18 HB3 PRO 4 3HB PRO 4 3.777 3.207 -10.023 19 HG2 PRO 4 2HG PRO 4 1.537 5.091 -10.649 20 HG3 PRO 4 3HG PRO 4 1.631 3.340 -10.910 21 HD2 PRO 4 2HD PRO 4 0.307 4.432 -8.816 22 HD3 PRO 4 3HD PRO 4 1.123 2.859 -8.713 23 H HIS 5 H HIS 5 1.805 6.613 -9.155 24 HA HIS 5 HA HIS 5 3.786 8.790 -9.004 25 HB2 HIS 5 2HB HIS 5 2.100 9.999 -10.537 26 HB3 HIS 5 3HB HIS 5 3.111 8.745 -11.249 27 HD1 HIS 5 HD1 HIS 5 -0.404 9.173 -9.884 28 HD2 HIS 5 HD2 HIS 5 1.729 6.789 -12.536 29 HE1 HIS 5 HE1 HIS 5 -2.120 7.721 -11.012 30 HA PRO 6 HA PRO 6 1.443 10.736 -5.848 31 HB2 PRO 6 2HB PRO 6 1.763 13.362 -6.458 32 HB3 PRO 6 3HB PRO 6 3.064 12.364 -5.798 33 HG2 PRO 6 2HG PRO 6 2.540 13.157 -8.636 34 HG3 PRO 6 3HG PRO 6 4.077 13.108 -7.754 35 HD2 PRO 6 2HD PRO 6 3.317 11.154 -9.468 36 HD3 PRO 6 3HD PRO 6 4.306 10.831 -8.030 37 H VAL 7 H VAL 7 -0.627 11.305 -5.443 38 HA VAL 7 HA VAL 7 -2.286 12.100 -7.746 39 HB VAL 7 HB VAL 7 -3.139 10.630 -5.247 40 HG11 VAL 7 1HG1 VAL 7 -5.019 10.461 -7.376 41 HG12 VAL 7 2HG1 VAL 7 -5.229 11.162 -5.770 42 HG13 VAL 7 3HG1 VAL 7 -4.637 12.160 -7.099 43 HG21 VAL 7 3HG2 VAL 7 -2.093 8.959 -6.392 44 HG22 VAL 7 1HG2 VAL 7 -3.664 8.900 -7.192 45 HG23 VAL 7 2HG2 VAL 7 -2.315 9.740 -7.957 46 HA PRO 8 HA PRO 8 -2.292 15.696 -4.826 47 HB2 PRO 8 2HB PRO 8 -2.125 17.572 -6.781 48 HB3 PRO 8 3HB PRO 8 -0.705 16.786 -6.080 49 HG2 PRO 8 2HG PRO 8 -2.130 16.185 -8.643 50 HG3 PRO 8 3HG PRO 8 -0.388 16.268 -8.325 51 HD2 PRO 8 2HD PRO 8 -1.731 13.922 -8.477 52 HD3 PRO 8 3HD PRO 8 -0.325 14.151 -7.417 53 H GLY 9 H GLY 9 -4.025 17.000 -4.329 54 HA2 GLY 9 2HA GLY 9 -6.107 17.998 -4.544 55 HA3 GLY 9 3HA GLY 9 -6.146 17.478 -6.222 56 H MET 10 H MET 10 -6.228 14.920 -6.348 57 HA MET 10 HA MET 10 -8.721 14.201 -5.124 58 HB2 MET 10 2HB MET 10 -6.856 12.911 -7.075 59 HB3 MET 10 3HB MET 10 -8.088 11.931 -6.291 60 HG2 MET 10 2HG MET 10 -8.879 14.488 -7.595 61 HG3 MET 10 3HG MET 10 -8.545 13.074 -8.592 62 HE1 MET 10 3HE MET 10 -11.965 13.438 -9.033 63 HE2 MET 10 1HE MET 10 -12.271 14.350 -7.555 64 HE3 MET 10 2HE MET 10 -10.878 14.745 -8.562 65 H HIS 11 H HIS 11 -7.533 14.552 -2.935 66 HA HIS 11 HA HIS 11 -6.704 13.693 -0.992 67 HB2 HIS 11 2HB HIS 11 -7.689 11.031 -2.015 68 HB3 HIS 11 3HB HIS 11 -7.561 11.566 -0.342 69 HD1 HIS 11 HD1 HIS 11 -9.202 13.770 0.157 70 HD2 HIS 11 HD2 HIS 11 -10.200 11.235 -2.980 71 HE1 HIS 11 HE1 HIS 11 -11.635 14.201 -0.307 72 H LYS 12 H LYS 12 -4.512 14.080 -1.629 73 HA LYS 12 HA LYS 12 -2.939 12.130 -2.959 74 HB2 LYS 12 2HB LYS 12 -1.074 13.505 -2.462 75 HB3 LYS 12 3HB LYS 12 -2.423 14.601 -2.726 76 HG2 LYS 12 2HG LYS 12 -2.602 14.257 -0.060 77 HG3 LYS 12 3HG LYS 12 -0.862 14.067 -0.292 78 HD2 LYS 12 2HD LYS 12 -2.308 16.356 -1.565 79 HD3 LYS 12 3HD LYS 12 -1.853 16.434 0.139 80 HE2 LYS 12 2HE LYS 12 0.415 15.499 -1.206 81 HE3 LYS 12 3HE LYS 12 -0.229 16.793 -2.215 82 HZ1 LYS 12 3HZ LYS 12 -0.091 17.330 0.641 83 HZ2 LYS 12 1HZ LYS 12 0.228 18.350 -0.671 84 HZ3 LYS 12 2HZ LYS 12 1.390 17.228 -0.170 85 H CYS 13 H CYS 13 -4.212 12.246 0.158 86 HA CYS 13 HA CYS 13 -2.091 10.622 1.335 87 HB2 CYS 13 2HB CYS 13 -4.561 11.937 2.452 88 HB3 CYS 13 3HB CYS 13 -3.636 10.763 3.383 89 H VAL 14 H VAL 14 -3.604 9.513 -0.831 90 HA VAL 14 HA VAL 14 -5.674 7.812 0.003 91 HB VAL 14 HB VAL 14 -5.324 8.217 -2.346 92 HG11 VAL 14 1HG1 VAL 14 -2.696 8.153 -1.881 93 HG12 VAL 14 2HG1 VAL 14 -2.903 6.522 -2.523 94 HG13 VAL 14 3HG1 VAL 14 -3.385 7.918 -3.487 95 HG21 VAL 14 3HG2 VAL 14 -4.640 5.438 -2.590 96 HG22 VAL 14 1HG2 VAL 14 -5.712 5.683 -1.211 97 HG23 VAL 14 2HG2 VAL 14 -6.201 6.229 -2.815 98 H CYS 15 H CYS 15 -2.175 7.285 -0.220 99 HA CYS 15 HA CYS 15 -2.275 4.564 0.605 100 HB2 CYS 15 2HB CYS 15 -0.393 5.639 -0.678 101 HB3 CYS 15 3HB CYS 15 0.078 6.449 0.812 102 H LEU 16 H LEU 16 -2.833 7.389 2.276 103 HA LEU 16 HA LEU 16 -2.739 6.011 4.813 104 HB2 LEU 16 2HB LEU 16 -1.379 7.703 5.929 105 HB3 LEU 16 3HB LEU 16 -0.475 6.856 4.676 106 HG LEU 16 HG LEU 16 -1.737 9.433 3.926 107 HD11 LEU 16 1HD1 LEU 16 0.627 9.203 5.775 108 HD12 LEU 16 2HD1 LEU 16 -0.877 10.080 6.048 109 HD13 LEU 16 3HD1 LEU 16 0.261 10.643 4.825 110 HD21 LEU 16 3HD2 LEU 16 -0.142 9.458 2.319 111 HD22 LEU 16 1HD2 LEU 16 -0.146 7.721 2.627 112 HD23 LEU 16 2HD2 LEU 16 1.085 8.745 3.368 113 H LYS 17 H LYS 17 -5.033 6.551 3.918 114 HA LYS 17 HA LYS 17 -6.173 9.032 3.871 115 HB2 LYS 17 2HB LYS 17 -8.272 7.957 4.604 116 HB3 LYS 17 3HB LYS 17 -7.438 7.022 3.369 117 HG2 LYS 17 2HG LYS 17 -6.430 5.749 5.405 118 HG3 LYS 17 3HG LYS 17 -7.815 6.424 6.266 119 HD2 LYS 17 2HD LYS 17 -9.353 5.339 4.823 120 HD3 LYS 17 3HD LYS 17 -8.081 4.912 3.676 121 HE2 LYS 17 2HE LYS 17 -7.101 3.678 5.812 122 HE3 LYS 17 3HE LYS 17 -8.801 3.671 6.278 123 HZ1 LYS 17 3HZ LYS 17 -7.525 2.394 3.943 124 HZ2 LYS 17 1HZ LYS 17 -9.183 2.734 3.945 125 HZ3 LYS 17 2HZ LYS 17 -8.530 1.700 5.114 126 H THR 18 H THR 18 -4.923 7.342 6.618 127 HA THR 18 HA THR 18 -6.272 8.976 8.573 128 HB THR 18 HB THR 18 -5.548 6.606 9.010 129 HG1 THR 18 HG1 THR 18 -4.841 7.132 11.161 130 HG21 THR 18 3HG2 THR 18 -3.401 5.963 8.943 131 HG22 THR 18 1HG2 THR 18 -2.856 7.398 9.811 132 HG23 THR 18 2HG2 THR 18 -3.106 7.465 8.067 133 H CYS 19 H CYS 19 -4.698 10.373 6.561 134 HA CYS 19 HA CYS 19 -2.208 11.234 7.338 135 HB2 CYS 19 2HB CYS 19 -4.227 12.112 5.535 136 HB3 CYS 19 3HB CYS 19 -3.663 13.520 6.431 Start of MODEL 10 1 H1 ASP 1 H ASP 1 -1.732 1.224 1.175 2 HA ASP 1 HA ASP 1 0.010 0.765 -0.301 3 HB2 ASP 1 2HB ASP 1 -2.061 0.322 -2.454 4 HB3 ASP 1 3HB ASP 1 -0.360 -0.132 -2.491 5 H CYS 2 H CYS 2 1.132 2.115 -1.749 6 HA CYS 2 HA CYS 2 -0.109 4.738 -2.072 7 HB2 CYS 2 2HB CYS 2 2.764 4.010 -2.637 8 HB3 CYS 2 3HB CYS 2 2.094 5.608 -2.327 9 HA PRO 3 HA PRO 3 -0.696 4.443 -6.412 10 HB2 PRO 3 2HB PRO 3 -0.227 7.005 -7.177 11 HB3 PRO 3 3HB PRO 3 -1.680 6.516 -6.297 12 HG2 PRO 3 2HG PRO 3 0.823 7.791 -5.262 13 HG3 PRO 3 3HG PRO 3 -0.865 8.152 -4.859 14 HD2 PRO 3 2HD PRO 3 0.724 6.649 -3.263 15 HD3 PRO 3 3HD PRO 3 -1.026 6.380 -3.394 16 HA PRO 4 HA PRO 4 3.089 3.949 -8.594 17 HB2 PRO 4 2HB PRO 4 2.426 4.709 -11.115 18 HB3 PRO 4 3HB PRO 4 1.857 3.203 -10.384 19 HG2 PRO 4 2HG PRO 4 0.440 5.825 -10.668 20 HG3 PRO 4 3HG PRO 4 -0.180 4.184 -10.930 21 HD2 PRO 4 2HD PRO 4 -0.670 5.581 -8.663 22 HD3 PRO 4 3HD PRO 4 -0.509 3.813 -8.679 23 H HIS 5 H HIS 5 1.499 7.073 -8.943 24 HA HIS 5 HA HIS 5 4.147 8.314 -9.312 25 HB2 HIS 5 2HB HIS 5 2.711 10.237 -10.323 26 HB3 HIS 5 3HB HIS 5 3.059 8.818 -11.307 27 HD1 HIS 5 HD1 HIS 5 0.268 10.154 -9.102 28 HD2 HIS 5 HD2 HIS 5 0.853 7.632 -12.351 29 HE1 HIS 5 HE1 HIS 5 -2.036 9.497 -9.866 30 HA PRO 6 HA PRO 6 3.533 10.597 -5.615 31 HB2 PRO 6 2HB PRO 6 4.800 12.923 -6.210 32 HB3 PRO 6 3HB PRO 6 5.662 11.411 -5.904 33 HG2 PRO 6 2HG PRO 6 4.958 12.695 -8.515 34 HG3 PRO 6 3HG PRO 6 6.475 11.919 -8.023 35 HD2 PRO 6 2HD PRO 6 4.632 10.669 -9.563 36 HD3 PRO 6 3HD PRO 6 5.662 9.797 -8.409 37 H VAL 7 H VAL 7 2.138 11.563 -8.547 38 HA VAL 7 HA VAL 7 0.600 13.696 -7.219 39 HB VAL 7 HB VAL 7 1.030 13.253 -10.177 40 HG11 VAL 7 1HG1 VAL 7 -0.996 14.675 -8.779 41 HG12 VAL 7 2HG1 VAL 7 0.055 15.846 -9.579 42 HG13 VAL 7 3HG1 VAL 7 -0.722 14.570 -10.518 43 HG21 VAL 7 3HG2 VAL 7 2.323 15.032 -8.159 44 HG22 VAL 7 1HG2 VAL 7 3.047 14.116 -9.481 45 HG23 VAL 7 2HG2 VAL 7 2.146 15.593 -9.822 46 HA PRO 8 HA PRO 8 -2.340 10.164 -7.763 47 HB2 PRO 8 2HB PRO 8 -3.566 10.528 -5.369 48 HB3 PRO 8 3HB PRO 8 -2.097 9.564 -5.559 49 HG2 PRO 8 2HG PRO 8 -2.400 12.390 -4.620 50 HG3 PRO 8 3HG PRO 8 -1.371 11.100 -3.970 51 HD2 PRO 8 2HD PRO 8 -0.414 13.052 -5.584 52 HD3 PRO 8 3HD PRO 8 0.246 11.404 -5.584 53 H GLY 9 H GLY 9 -4.857 10.384 -6.973 54 HA2 GLY 9 2HA GLY 9 -5.891 12.489 -8.625 55 HA3 GLY 9 3HA GLY 9 -6.834 11.301 -7.737 56 H MET 10 H MET 10 -8.278 12.432 -6.598 57 HA MET 10 HA MET 10 -7.894 15.037 -5.615 58 HB2 MET 10 2HB MET 10 -9.948 12.969 -5.451 59 HB3 MET 10 3HB MET 10 -9.844 13.939 -3.988 60 HG2 MET 10 2HG MET 10 -9.743 15.668 -6.250 61 HG3 MET 10 3HG MET 10 -11.111 14.570 -6.422 62 HE1 MET 10 3HE MET 10 -12.705 14.070 -4.864 63 HE2 MET 10 1HE MET 10 -12.619 14.532 -3.164 64 HE3 MET 10 2HE MET 10 -13.658 15.431 -4.269 65 H HIS 11 H HIS 11 -8.490 12.224 -3.523 66 HA HIS 11 HA HIS 11 -7.174 13.424 -1.307 67 HB2 HIS 11 2HB HIS 11 -7.822 10.492 -1.609 68 HB3 HIS 11 3HB HIS 11 -7.673 11.417 -0.118 69 HD1 HIS 11 HD1 HIS 11 -9.532 13.685 -0.420 70 HD2 HIS 11 HD2 HIS 11 -10.435 9.920 -1.926 71 HE1 HIS 11 HE1 HIS 11 -12.037 13.631 -0.637 72 H LYS 12 H LYS 12 -5.046 13.803 -1.424 73 HA LYS 12 HA LYS 12 -3.234 12.041 -2.786 74 HB2 LYS 12 2HB LYS 12 -2.544 14.315 -0.922 75 HB3 LYS 12 3HB LYS 12 -1.513 13.598 -2.154 76 HG2 LYS 12 2HG LYS 12 -3.072 14.420 -3.884 77 HG3 LYS 12 3HG LYS 12 -4.011 15.215 -2.618 78 HD2 LYS 12 2HD LYS 12 -1.320 15.974 -2.243 79 HD3 LYS 12 3HD LYS 12 -1.659 16.132 -3.968 80 HE2 LYS 12 2HE LYS 12 -2.496 18.135 -3.402 81 HE3 LYS 12 3HE LYS 12 -3.903 17.212 -2.875 82 HZ1 LYS 12 3HZ LYS 12 -3.495 17.688 -0.751 83 HZ2 LYS 12 1HZ LYS 12 -2.443 18.885 -1.321 84 HZ3 LYS 12 2HZ LYS 12 -1.839 17.366 -0.885 85 H CYS 13 H CYS 13 -4.623 12.069 0.281 86 HA CYS 13 HA CYS 13 -2.384 10.701 1.561 87 HB2 CYS 13 2HB CYS 13 -5.017 11.763 2.570 88 HB3 CYS 13 3HB CYS 13 -4.002 10.714 3.554 89 H VAL 14 H VAL 14 -3.726 9.415 -0.635 90 HA VAL 14 HA VAL 14 -5.619 7.511 0.184 91 HB VAL 14 HB VAL 14 -5.275 7.926 -2.163 92 HG11 VAL 14 1HG1 VAL 14 -3.296 7.834 -3.268 93 HG12 VAL 14 2HG1 VAL 14 -2.662 8.152 -1.653 94 HG13 VAL 14 3HG1 VAL 14 -2.682 6.506 -2.285 95 HG21 VAL 14 3HG2 VAL 14 -4.426 5.119 -1.449 96 HG22 VAL 14 1HG2 VAL 14 -6.085 5.710 -1.543 97 HG23 VAL 14 2HG2 VAL 14 -5.093 5.632 -2.999 98 H CYS 15 H CYS 15 -2.080 7.359 0.025 99 HA CYS 15 HA CYS 15 -1.906 4.651 0.884 100 HB2 CYS 15 2HB CYS 15 -0.148 6.097 -0.361 101 HB3 CYS 15 3HB CYS 15 0.297 6.664 1.245 102 H LEU 16 H LEU 16 -2.791 7.417 2.507 103 HA LEU 16 HA LEU 16 -2.585 6.090 5.065 104 HB2 LEU 16 2HB LEU 16 -1.433 7.933 6.175 105 HB3 LEU 16 3HB LEU 16 -0.424 7.176 4.945 106 HG LEU 16 HG LEU 16 -1.949 9.591 4.146 107 HD11 LEU 16 1HD1 LEU 16 -0.121 11.027 5.055 108 HD12 LEU 16 2HD1 LEU 16 0.415 9.646 6.011 109 HD13 LEU 16 3HD1 LEU 16 -1.186 10.337 6.280 110 HD21 LEU 16 3HD2 LEU 16 0.711 8.343 3.544 111 HD22 LEU 16 1HD2 LEU 16 0.346 10.004 3.077 112 HD23 LEU 16 2HD2 LEU 16 -0.632 8.677 2.450 113 H LYS 17 H LYS 17 -4.910 6.368 4.127 114 HA LYS 17 HA LYS 17 -6.311 8.710 4.033 115 HB2 LYS 17 2HB LYS 17 -8.292 7.421 4.749 116 HB3 LYS 17 3HB LYS 17 -7.343 6.569 3.538 117 HG2 LYS 17 2HG LYS 17 -6.244 5.384 5.536 118 HG3 LYS 17 3HG LYS 17 -7.620 5.990 6.461 119 HD2 LYS 17 2HD LYS 17 -9.128 4.671 5.337 120 HD3 LYS 17 3HD LYS 17 -8.133 4.587 3.882 121 HE2 LYS 17 2HE LYS 17 -7.364 3.265 6.474 122 HE3 LYS 17 3HE LYS 17 -8.322 2.457 5.234 123 HZ1 LYS 17 3HZ LYS 17 -6.503 2.045 4.057 124 HZ2 LYS 17 1HZ LYS 17 -5.583 2.588 5.369 125 HZ3 LYS 17 2HZ LYS 17 -5.994 3.657 4.124 126 H THR 18 H THR 18 -4.930 7.195 6.819 127 HA THR 18 HA THR 18 -6.478 8.695 8.734 128 HB THR 18 HB THR 18 -5.508 6.423 9.211 129 HG1 THR 18 HG1 THR 18 -4.772 8.564 10.947 130 HG21 THR 18 3HG2 THR 18 -3.163 7.522 8.286 131 HG22 THR 18 1HG2 THR 18 -3.302 6.016 9.191 132 HG23 THR 18 2HG2 THR 18 -2.930 7.520 10.034 133 H CYS 19 H CYS 19 -5.036 10.234 6.728 134 HA CYS 19 HA CYS 19 -2.666 11.370 7.527 135 HB2 CYS 19 2HB CYS 19 -4.750 12.009 5.694 136 HB3 CYS 19 3HB CYS 19 -4.339 13.477 6.576 Start of MODEL 11 1 H1 ASP 1 H ASP 1 0.378 1.945 1.070 2 HA ASP 1 HA ASP 1 0.230 0.627 -1.185 3 HB2 ASP 1 2HB ASP 1 -2.259 0.928 -1.927 4 HB3 ASP 1 3HB ASP 1 -1.802 -0.467 -0.954 5 H CYS 2 H CYS 2 1.399 2.335 -1.935 6 HA CYS 2 HA CYS 2 0.074 4.947 -2.121 7 HB2 CYS 2 2HB CYS 2 2.970 4.351 -2.722 8 HB3 CYS 2 3HB CYS 2 2.233 5.915 -2.394 9 HA PRO 3 HA PRO 3 -0.548 4.647 -6.456 10 HB2 PRO 3 2HB PRO 3 -0.202 7.231 -7.213 11 HB3 PRO 3 3HB PRO 3 -1.621 6.674 -6.319 12 HG2 PRO 3 2HG PRO 3 0.834 8.054 -5.305 13 HG3 PRO 3 3HG PRO 3 -0.864 8.338 -4.881 14 HD2 PRO 3 2HD PRO 3 0.808 6.899 -3.311 15 HD3 PRO 3 3HD PRO 3 -0.929 6.553 -3.424 16 HA PRO 4 HA PRO 4 3.231 4.333 -8.683 17 HB2 PRO 4 2HB PRO 4 2.506 5.075 -11.191 18 HB3 PRO 4 3HB PRO 4 2.012 3.542 -10.463 19 HG2 PRO 4 2HG PRO 4 0.478 6.100 -10.717 20 HG3 PRO 4 3HG PRO 4 -0.072 4.435 -10.981 21 HD2 PRO 4 2HD PRO 4 -0.597 5.797 -8.701 22 HD3 PRO 4 3HD PRO 4 -0.359 4.038 -8.729 23 H HIS 5 H HIS 5 1.498 7.384 -9.013 24 HA HIS 5 HA HIS 5 4.085 8.744 -9.395 25 HB2 HIS 5 2HB HIS 5 2.556 10.604 -10.387 26 HB3 HIS 5 3HB HIS 5 2.960 9.205 -11.379 27 HD1 HIS 5 HD1 HIS 5 0.129 10.407 -9.148 28 HD2 HIS 5 HD2 HIS 5 0.801 7.924 -12.410 29 HE1 HIS 5 HE1 HIS 5 -2.149 9.649 -9.897 30 HA PRO 6 HA PRO 6 3.400 10.986 -5.686 31 HB2 PRO 6 2HB PRO 6 4.555 13.369 -6.284 32 HB3 PRO 6 3HB PRO 6 5.487 11.897 -5.990 33 HG2 PRO 6 2HG PRO 6 4.704 13.155 -8.590 34 HG3 PRO 6 3HG PRO 6 6.258 12.448 -8.113 35 HD2 PRO 6 2HD PRO 6 4.461 11.119 -9.642 36 HD3 PRO 6 3HD PRO 6 5.539 10.292 -8.499 37 H VAL 7 H VAL 7 1.938 11.897 -8.603 38 HA VAL 7 HA VAL 7 0.316 13.955 -7.255 39 HB VAL 7 HB VAL 7 0.742 13.541 -10.218 40 HG11 VAL 7 1HG1 VAL 7 -1.349 14.840 -8.817 41 HG12 VAL 7 2HG1 VAL 7 -0.350 16.086 -9.569 42 HG13 VAL 7 3HG1 VAL 7 -1.052 14.802 -10.555 43 HG21 VAL 7 3HG2 VAL 7 2.694 14.560 -9.693 44 HG22 VAL 7 1HG2 VAL 7 1.683 16.005 -9.720 45 HG23 VAL 7 2HG2 VAL 7 2.068 15.227 -8.185 46 HA PRO 8 HA PRO 8 -2.465 10.295 -7.790 47 HB2 PRO 8 2HB PRO 8 -3.687 10.593 -5.385 48 HB3 PRO 8 3HB PRO 8 -2.177 9.698 -5.590 49 HG2 PRO 8 2HG PRO 8 -2.600 12.504 -4.637 50 HG3 PRO 8 3HG PRO 8 -1.509 11.259 -4.001 51 HD2 PRO 8 2HD PRO 8 -0.655 13.259 -5.614 52 HD3 PRO 8 3HD PRO 8 0.080 11.643 -5.627 53 H GLY 9 H GLY 9 -4.982 10.396 -6.981 54 HA2 GLY 9 2HA GLY 9 -6.115 12.485 -8.601 55 HA3 GLY 9 3HA GLY 9 -6.999 11.223 -7.756 56 H MET 10 H MET 10 -8.511 12.250 -6.605 57 HA MET 10 HA MET 10 -8.274 14.837 -5.540 58 HB2 MET 10 2HB MET 10 -10.144 12.545 -5.049 59 HB3 MET 10 3HB MET 10 -10.233 13.983 -4.040 60 HG2 MET 10 2HG MET 10 -10.149 14.640 -6.858 61 HG3 MET 10 3HG MET 10 -11.497 13.577 -6.461 62 HE1 MET 10 3HE MET 10 -13.393 14.143 -4.776 63 HE2 MET 10 1HE MET 10 -14.044 15.773 -4.956 64 HE3 MET 10 2HE MET 10 -13.683 14.805 -6.386 65 H HIS 11 H HIS 11 -8.715 11.938 -3.530 66 HA HIS 11 HA HIS 11 -7.471 13.150 -1.278 67 HB2 HIS 11 2HB HIS 11 -7.964 10.196 -1.658 68 HB3 HIS 11 3HB HIS 11 -7.865 11.088 -0.142 69 HD1 HIS 11 HD1 HIS 11 -9.885 12.936 0.148 70 HD2 HIS 11 HD2 HIS 11 -10.497 9.825 -2.537 71 HE1 HIS 11 HE1 HIS 11 -12.372 12.839 -0.214 72 H LYS 12 H LYS 12 -5.368 13.677 -1.474 73 HA LYS 12 HA LYS 12 -3.469 12.012 -2.830 74 HB2 LYS 12 2HB LYS 12 -3.383 14.549 -2.613 75 HB3 LYS 12 3HB LYS 12 -2.839 14.293 -0.960 76 HG2 LYS 12 2HG LYS 12 -1.133 12.692 -2.355 77 HG3 LYS 12 3HG LYS 12 -1.389 14.025 -3.484 78 HD2 LYS 12 2HD LYS 12 -0.948 15.540 -1.439 79 HD3 LYS 12 3HD LYS 12 -0.253 14.090 -0.710 80 HE2 LYS 12 2HE LYS 12 1.619 14.962 -1.681 81 HE3 LYS 12 3HE LYS 12 1.027 13.977 -3.019 82 HZ1 LYS 12 3HZ LYS 12 -0.059 16.644 -2.960 83 HZ2 LYS 12 1HZ LYS 12 0.609 15.775 -4.249 84 HZ3 LYS 12 2HZ LYS 12 1.618 16.602 -3.173 85 H CYS 13 H CYS 13 -4.836 11.964 0.245 86 HA CYS 13 HA CYS 13 -2.512 10.729 1.512 87 HB2 CYS 13 2HB CYS 13 -5.195 11.639 2.539 88 HB3 CYS 13 3HB CYS 13 -4.113 10.652 3.517 89 H VAL 14 H VAL 14 -3.797 9.366 -0.674 90 HA VAL 14 HA VAL 14 -5.569 7.357 0.162 91 HB VAL 14 HB VAL 14 -5.270 7.789 -2.188 92 HG11 VAL 14 1HG1 VAL 14 -2.600 6.521 -2.331 93 HG12 VAL 14 2HG1 VAL 14 -3.299 7.812 -3.311 94 HG13 VAL 14 3HG1 VAL 14 -2.671 8.167 -1.701 95 HG21 VAL 14 3HG2 VAL 14 -5.243 5.238 -1.029 96 HG22 VAL 14 1HG2 VAL 14 -5.793 5.679 -2.646 97 HG23 VAL 14 2HG2 VAL 14 -4.126 5.161 -2.392 98 H CYS 15 H CYS 15 -2.028 7.410 -0.029 99 HA CYS 15 HA CYS 15 -1.689 4.718 0.828 100 HB2 CYS 15 2HB CYS 15 -0.028 6.250 -0.436 101 HB3 CYS 15 3HB CYS 15 0.391 6.864 1.161 102 H LEU 16 H LEU 16 -2.719 7.428 2.460 103 HA LEU 16 HA LEU 16 -2.412 6.117 5.015 104 HB2 LEU 16 2HB LEU 16 -1.360 8.024 6.115 105 HB3 LEU 16 3HB LEU 16 -0.319 7.326 4.876 106 HG LEU 16 HG LEU 16 -1.989 9.647 4.090 107 HD11 LEU 16 1HD1 LEU 16 -0.221 11.182 4.982 108 HD12 LEU 16 2HD1 LEU 16 0.366 9.833 5.955 109 HD13 LEU 16 3HD1 LEU 16 -1.265 10.456 6.205 110 HD21 LEU 16 3HD2 LEU 16 0.926 9.284 3.573 111 HD22 LEU 16 1HD2 LEU 16 -0.316 10.018 2.558 112 HD23 LEU 16 2HD2 LEU 16 -0.238 8.264 2.726 113 H LYS 17 H LYS 17 -4.759 6.259 4.099 114 HA LYS 17 HA LYS 17 -6.294 8.515 4.017 115 HB2 LYS 17 2HB LYS 17 -8.190 7.113 4.752 116 HB3 LYS 17 3HB LYS 17 -7.204 6.317 3.533 117 HG2 LYS 17 2HG LYS 17 -6.017 5.210 5.534 118 HG3 LYS 17 3HG LYS 17 -7.435 5.719 6.454 119 HD2 LYS 17 2HD LYS 17 -8.670 4.603 4.363 120 HD3 LYS 17 3HD LYS 17 -7.176 3.664 4.335 121 HE2 LYS 17 2HE LYS 17 -8.129 2.365 5.879 122 HE3 LYS 17 3HE LYS 17 -7.860 3.694 7.006 123 HZ1 LYS 17 3HZ LYS 17 -10.293 2.621 6.174 124 HZ2 LYS 17 1HZ LYS 17 -10.210 4.192 5.549 125 HZ3 LYS 17 2HZ LYS 17 -10.036 3.933 7.211 126 H THR 18 H THR 18 -4.802 7.085 6.791 127 HA THR 18 HA THR 18 -6.417 8.494 8.719 128 HB THR 18 HB THR 18 -5.312 6.283 9.188 129 HG1 THR 18 HG1 THR 18 -5.258 6.822 11.268 130 HG21 THR 18 3HG2 THR 18 -3.043 7.518 8.243 131 HG22 THR 18 1HG2 THR 18 -3.087 6.005 9.145 132 HG23 THR 18 2HG2 THR 18 -2.794 7.526 9.989 133 H CYS 19 H CYS 19 -5.086 10.113 6.700 134 HA CYS 19 HA CYS 19 -2.779 11.385 7.476 135 HB2 CYS 19 2HB CYS 19 -4.913 11.901 5.662 136 HB3 CYS 19 3HB CYS 19 -4.581 13.391 6.540 Start of MODEL 12 1 H1 ASP 1 H ASP 1 -0.643 0.343 1.118 2 HA ASP 1 HA ASP 1 0.279 0.492 -1.052 3 HB2 ASP 1 2HB ASP 1 -2.630 0.828 -1.721 4 HB3 ASP 1 3HB ASP 1 -1.429 -0.203 -2.493 5 H CYS 2 H CYS 2 1.405 2.240 -1.672 6 HA CYS 2 HA CYS 2 0.103 4.798 -2.067 7 HB2 CYS 2 2HB CYS 2 2.970 4.109 -2.707 8 HB3 CYS 2 3HB CYS 2 2.288 5.697 -2.373 9 HA PRO 3 HA PRO 3 -0.589 4.513 -6.392 10 HB2 PRO 3 2HB PRO 3 -0.172 7.083 -7.158 11 HB3 PRO 3 3HB PRO 3 -1.596 6.572 -6.244 12 HG2 PRO 3 2HG PRO 3 0.916 7.876 -5.267 13 HG3 PRO 3 3HG PRO 3 -0.767 8.213 -4.820 14 HD2 PRO 3 2HD PRO 3 0.881 6.725 -3.271 15 HD3 PRO 3 3HD PRO 3 -0.868 6.433 -3.359 16 HA PRO 4 HA PRO 4 3.147 4.076 -8.670 17 HB2 PRO 4 2HB PRO 4 2.411 4.837 -11.170 18 HB3 PRO 4 3HB PRO 4 1.879 3.321 -10.432 19 HG2 PRO 4 2HG PRO 4 0.422 5.925 -10.670 20 HG3 PRO 4 3HG PRO 4 -0.183 4.277 -10.923 21 HD2 PRO 4 2HD PRO 4 -0.633 5.659 -8.639 22 HD3 PRO 4 3HD PRO 4 -0.450 3.894 -8.666 23 H HIS 5 H HIS 5 1.505 7.180 -8.984 24 HA HIS 5 HA HIS 5 4.129 8.457 -9.403 25 HB2 HIS 5 2HB HIS 5 2.646 10.361 -10.381 26 HB3 HIS 5 3HB HIS 5 2.993 8.949 -11.374 27 HD1 HIS 5 HD1 HIS 5 0.230 10.243 -9.109 28 HD2 HIS 5 HD2 HIS 5 0.782 7.733 -12.374 29 HE1 HIS 5 HE1 HIS 5 -2.080 9.556 -9.827 30 HA PRO 6 HA PRO 6 3.561 10.728 -5.691 31 HB2 PRO 6 2HB PRO 6 4.782 13.072 -6.310 32 HB3 PRO 6 3HB PRO 6 5.672 11.572 -6.024 33 HG2 PRO 6 2HG PRO 6 4.895 12.848 -8.618 34 HG3 PRO 6 3HG PRO 6 6.433 12.094 -8.158 35 HD2 PRO 6 2HD PRO 6 4.576 10.819 -9.661 36 HD3 PRO 6 3HD PRO 6 5.641 9.961 -8.530 37 H VAL 7 H VAL 7 2.092 11.678 -8.592 38 HA VAL 7 HA VAL 7 0.552 13.788 -7.228 39 HB VAL 7 HB VAL 7 0.926 13.356 -10.196 40 HG11 VAL 7 1HG1 VAL 7 -0.074 15.936 -9.530 41 HG12 VAL 7 2HG1 VAL 7 -0.827 14.679 -10.513 42 HG13 VAL 7 3HG1 VAL 7 -1.104 14.722 -8.772 43 HG21 VAL 7 3HG2 VAL 7 2.955 14.223 -9.474 44 HG22 VAL 7 1HG2 VAL 7 2.047 15.671 -9.910 45 HG23 VAL 7 2HG2 VAL 7 2.203 15.205 -8.217 46 HA PRO 8 HA PRO 8 -2.348 10.215 -7.721 47 HB2 PRO 8 2HB PRO 8 -3.530 10.556 -5.301 48 HB3 PRO 8 3HB PRO 8 -2.051 9.613 -5.524 49 HG2 PRO 8 2HG PRO 8 -2.375 12.432 -4.571 50 HG3 PRO 8 3HG PRO 8 -1.315 11.155 -3.947 51 HD2 PRO 8 2HD PRO 8 -0.419 13.125 -5.574 52 HD3 PRO 8 3HD PRO 8 0.264 11.486 -5.593 53 H GLY 9 H GLY 9 -4.851 10.397 -6.881 54 HA2 GLY 9 2HA GLY 9 -5.937 12.520 -8.488 55 HA3 GLY 9 3HA GLY 9 -6.850 11.284 -7.636 56 H MET 10 H MET 10 -8.318 12.355 -6.468 57 HA MET 10 HA MET 10 -7.994 14.931 -5.402 58 HB2 MET 10 2HB MET 10 -9.896 12.699 -4.688 59 HB3 MET 10 3HB MET 10 -9.993 14.305 -3.980 60 HG2 MET 10 2HG MET 10 -9.914 14.180 -6.924 61 HG3 MET 10 3HG MET 10 -11.366 13.551 -6.148 62 HE1 MET 10 3HE MET 10 -10.138 17.879 -6.681 63 HE2 MET 10 1HE MET 10 -8.933 16.645 -6.315 64 HE3 MET 10 2HE MET 10 -9.918 16.510 -7.772 65 H HIS 11 H HIS 11 -8.493 12.042 -3.390 66 HA HIS 11 HA HIS 11 -7.186 13.215 -1.152 67 HB2 HIS 11 2HB HIS 11 -7.772 10.278 -1.526 68 HB3 HIS 11 3HB HIS 11 -7.628 11.166 -0.012 69 HD1 HIS 11 HD1 HIS 11 -9.527 13.494 -0.523 70 HD2 HIS 11 HD2 HIS 11 -10.388 9.560 -1.545 71 HE1 HIS 11 HE1 HIS 11 -12.035 13.365 -0.645 72 H LYS 12 H LYS 12 -5.070 13.679 -1.374 73 HA LYS 12 HA LYS 12 -3.241 11.956 -2.753 74 HB2 LYS 12 2HB LYS 12 -2.575 14.255 -0.912 75 HB3 LYS 12 3HB LYS 12 -1.549 13.560 -2.160 76 HG2 LYS 12 2HG LYS 12 -2.287 15.192 -3.474 77 HG3 LYS 12 3HG LYS 12 -3.808 14.300 -3.547 78 HD2 LYS 12 2HD LYS 12 -4.791 15.622 -1.875 79 HD3 LYS 12 3HD LYS 12 -3.233 16.261 -1.345 80 HE2 LYS 12 2HE LYS 12 -3.382 17.958 -2.773 81 HE3 LYS 12 3HE LYS 12 -3.656 16.857 -4.123 82 HZ1 LYS 12 3HZ LYS 12 -5.732 17.904 -2.275 83 HZ2 LYS 12 1HZ LYS 12 -6.011 16.802 -3.528 84 HZ3 LYS 12 2HZ LYS 12 -5.499 18.374 -3.883 85 H CYS 13 H CYS 13 -4.568 11.954 0.340 86 HA CYS 13 HA CYS 13 -2.266 10.654 1.579 87 HB2 CYS 13 2HB CYS 13 -4.907 11.645 2.638 88 HB3 CYS 13 3HB CYS 13 -3.843 10.629 3.605 89 H VAL 14 H VAL 14 -3.621 9.326 -0.587 90 HA VAL 14 HA VAL 14 -5.440 7.371 0.278 91 HB VAL 14 HB VAL 14 -5.162 7.791 -2.076 92 HG11 VAL 14 1HG1 VAL 14 -2.532 6.445 -2.255 93 HG12 VAL 14 2HG1 VAL 14 -3.207 7.755 -3.227 94 HG13 VAL 14 3HG1 VAL 14 -2.546 8.093 -1.627 95 HG21 VAL 14 3HG2 VAL 14 -4.096 5.128 -2.283 96 HG22 VAL 14 1HG2 VAL 14 -5.201 5.245 -0.914 97 HG23 VAL 14 2HG2 VAL 14 -5.748 5.693 -2.529 98 H CYS 15 H CYS 15 -1.902 7.320 0.037 99 HA CYS 15 HA CYS 15 -1.631 4.620 0.896 100 HB2 CYS 15 2HB CYS 15 0.058 6.093 -0.396 101 HB3 CYS 15 3HB CYS 15 0.514 6.708 1.189 102 H LEU 16 H LEU 16 -2.557 7.362 2.536 103 HA LEU 16 HA LEU 16 -2.254 6.046 5.089 104 HB2 LEU 16 2HB LEU 16 -1.130 7.923 6.171 105 HB3 LEU 16 3HB LEU 16 -0.128 7.193 4.918 106 HG LEU 16 HG LEU 16 -1.740 9.561 4.151 107 HD11 LEU 16 1HD1 LEU 16 0.064 11.052 5.020 108 HD12 LEU 16 2HD1 LEU 16 0.658 9.690 5.968 109 HD13 LEU 16 3HD1 LEU 16 -0.956 10.334 6.266 110 HD21 LEU 16 3HD2 LEU 16 -0.331 9.559 2.430 111 HD22 LEU 16 1HD2 LEU 16 0.291 8.022 3.033 112 HD23 LEU 16 2HD2 LEU 16 1.074 9.534 3.497 113 H LYS 17 H LYS 17 -4.608 6.256 4.206 114 HA LYS 17 HA LYS 17 -6.076 8.556 4.140 115 HB2 LYS 17 2HB LYS 17 -8.003 7.213 4.904 116 HB3 LYS 17 3HB LYS 17 -7.058 6.385 3.674 117 HG2 LYS 17 2HG LYS 17 -6.155 4.878 5.218 118 HG3 LYS 17 3HG LYS 17 -6.629 5.873 6.596 119 HD2 LYS 17 2HD LYS 17 -8.957 5.379 6.213 120 HD3 LYS 17 3HD LYS 17 -8.565 4.511 4.726 121 HE2 LYS 17 2HE LYS 17 -6.990 3.296 6.654 122 HE3 LYS 17 3HE LYS 17 -8.515 3.601 7.482 123 HZ1 LYS 17 3HZ LYS 17 -9.076 2.603 4.926 124 HZ2 LYS 17 1HZ LYS 17 -9.396 1.887 6.425 125 HZ3 LYS 17 2HZ LYS 17 -7.928 1.586 5.640 126 H THR 18 H THR 18 -4.589 7.088 6.896 127 HA THR 18 HA THR 18 -6.134 8.548 8.844 128 HB THR 18 HB THR 18 -5.089 6.306 9.302 129 HG1 THR 18 HG1 THR 18 -5.526 7.116 11.214 130 HG21 THR 18 3HG2 THR 18 -2.798 7.469 8.321 131 HG22 THR 18 1HG2 THR 18 -2.873 5.961 9.231 132 HG23 THR 18 2HG2 THR 18 -2.524 7.476 10.063 133 H CYS 19 H CYS 19 -4.785 10.123 6.803 134 HA CYS 19 HA CYS 19 -2.430 11.328 7.543 135 HB2 CYS 19 2HB CYS 19 -4.574 11.904 5.759 136 HB3 CYS 19 3HB CYS 19 -4.185 13.384 6.629 Start of MODEL 13 1 H1 ASP 1 H ASP 1 -0.670 -0.452 -2.589 2 HA ASP 1 HA ASP 1 -1.701 0.805 -0.969 3 HB2 ASP 1 2HB ASP 1 1.002 1.599 0.104 4 HB3 ASP 1 3HB ASP 1 -0.543 1.573 0.950 5 H CYS 2 H CYS 2 1.354 2.359 -1.963 6 HA CYS 2 HA CYS 2 -0.030 4.896 -2.297 7 HB2 CYS 2 2HB CYS 2 2.877 4.327 -2.874 8 HB3 CYS 2 3HB CYS 2 2.126 5.883 -2.533 9 HA PRO 3 HA PRO 3 -0.600 4.649 -6.643 10 HB2 PRO 3 2HB PRO 3 -0.263 7.245 -7.362 11 HB3 PRO 3 3HB PRO 3 -1.689 6.667 -6.492 12 HG2 PRO 3 2HG PRO 3 0.746 8.050 -5.432 13 HG3 PRO 3 3HG PRO 3 -0.959 8.317 -5.024 14 HD2 PRO 3 2HD PRO 3 0.705 6.869 -3.454 15 HD3 PRO 3 3HD PRO 3 -1.029 6.513 -3.591 16 HA PRO 4 HA PRO 4 3.205 4.388 -8.830 17 HB2 PRO 4 2HB PRO 4 2.504 5.158 -11.337 18 HB3 PRO 4 3HB PRO 4 2.013 3.613 -10.634 19 HG2 PRO 4 2HG PRO 4 0.464 6.163 -10.872 20 HG3 PRO 4 3HG PRO 4 -0.071 4.498 -11.164 21 HD2 PRO 4 2HD PRO 4 -0.632 5.827 -8.873 22 HD3 PRO 4 3HD PRO 4 -0.381 4.071 -8.921 23 H HIS 5 H HIS 5 1.458 7.433 -9.127 24 HA HIS 5 HA HIS 5 4.039 8.813 -9.472 25 HB2 HIS 5 2HB HIS 5 2.504 10.679 -10.446 26 HB3 HIS 5 3HB HIS 5 2.924 9.299 -11.456 27 HD1 HIS 5 HD1 HIS 5 0.071 10.449 -9.226 28 HD2 HIS 5 HD2 HIS 5 0.781 8.020 -12.521 29 HE1 HIS 5 HE1 HIS 5 -2.197 9.688 -10.002 30 HA PRO 6 HA PRO 6 3.315 10.993 -5.733 31 HB2 PRO 6 2HB PRO 6 4.461 13.392 -6.285 32 HB3 PRO 6 3HB PRO 6 5.400 11.920 -6.008 33 HG2 PRO 6 2HG PRO 6 4.628 13.214 -8.594 34 HG3 PRO 6 3HG PRO 6 6.182 12.508 -8.117 35 HD2 PRO 6 2HD PRO 6 4.404 11.194 -9.679 36 HD3 PRO 6 3HD PRO 6 5.478 10.355 -8.541 37 H VAL 7 H VAL 7 1.870 11.943 -8.646 38 HA VAL 7 HA VAL 7 0.227 13.970 -7.278 39 HB VAL 7 HB VAL 7 0.677 13.604 -10.243 40 HG11 VAL 7 1HG1 VAL 7 -1.377 14.970 -8.769 41 HG12 VAL 7 2HG1 VAL 7 -0.419 16.123 -9.702 42 HG13 VAL 7 3HG1 VAL 7 -1.199 14.763 -10.511 43 HG21 VAL 7 3HG2 VAL 7 2.364 14.759 -8.395 44 HG22 VAL 7 1HG2 VAL 7 2.357 15.071 -10.131 45 HG23 VAL 7 2HG2 VAL 7 1.468 16.134 -9.041 46 HA PRO 8 HA PRO 8 -2.532 10.306 -7.885 47 HB2 PRO 8 2HB PRO 8 -3.776 10.568 -5.486 48 HB3 PRO 8 3HB PRO 8 -2.260 9.683 -5.690 49 HG2 PRO 8 2HG PRO 8 -2.706 12.475 -4.706 50 HG3 PRO 8 3HG PRO 8 -1.614 11.227 -4.076 51 HD2 PRO 8 2HD PRO 8 -0.756 13.252 -5.656 52 HD3 PRO 8 3HD PRO 8 -0.013 11.639 -5.683 53 H GLY 9 H GLY 9 -5.057 10.386 -7.095 54 HA2 GLY 9 2HA GLY 9 -6.193 12.472 -8.708 55 HA3 GLY 9 3HA GLY 9 -7.076 11.213 -7.857 56 H MET 10 H MET 10 -8.586 12.240 -6.704 57 HA MET 10 HA MET 10 -8.346 14.834 -5.651 58 HB2 MET 10 2HB MET 10 -10.236 12.559 -5.252 59 HB3 MET 10 3HB MET 10 -10.293 13.901 -4.118 60 HG2 MET 10 2HG MET 10 -10.447 14.301 -7.087 61 HG3 MET 10 3HG MET 10 -11.870 13.991 -6.095 62 HE1 MET 10 3HE MET 10 -13.168 15.808 -6.499 63 HE2 MET 10 1HE MET 10 -13.157 16.153 -4.769 64 HE3 MET 10 2HE MET 10 -12.931 17.461 -5.930 65 H HIS 11 H HIS 11 -8.799 11.942 -3.633 66 HA HIS 11 HA HIS 11 -7.559 13.155 -1.381 67 HB2 HIS 11 2HB HIS 11 -8.050 10.201 -1.759 68 HB3 HIS 11 3HB HIS 11 -7.955 11.094 -0.244 69 HD1 HIS 11 HD1 HIS 11 -9.903 13.422 -1.156 70 HD2 HIS 11 HD2 HIS 11 -10.654 9.346 -1.441 71 HE1 HIS 11 HE1 HIS 11 -12.408 13.203 -1.220 72 H LYS 12 H LYS 12 -5.454 13.662 -1.511 73 HA LYS 12 HA LYS 12 -3.547 12.025 -2.892 74 HB2 LYS 12 2HB LYS 12 -3.505 14.585 -2.542 75 HB3 LYS 12 3HB LYS 12 -2.847 14.215 -0.953 76 HG2 LYS 12 2HG LYS 12 -1.177 12.752 -2.397 77 HG3 LYS 12 3HG LYS 12 -1.616 13.932 -3.634 78 HD2 LYS 12 2HD LYS 12 -0.720 15.705 -2.442 79 HD3 LYS 12 3HD LYS 12 -0.826 14.854 -0.900 80 HE2 LYS 12 2HE LYS 12 0.943 13.297 -1.728 81 HE3 LYS 12 3HE LYS 12 1.114 14.329 -3.147 82 HZ1 LYS 12 3HZ LYS 12 1.405 15.379 -0.395 83 HZ2 LYS 12 1HZ LYS 12 1.903 16.092 -1.847 84 HZ3 LYS 12 2HZ LYS 12 2.712 14.731 -1.253 85 H CYS 13 H CYS 13 -4.941 11.916 0.171 86 HA CYS 13 HA CYS 13 -2.634 10.646 1.431 87 HB2 CYS 13 2HB CYS 13 -5.322 11.544 2.453 88 HB3 CYS 13 3HB CYS 13 -4.253 10.533 3.419 89 H VAL 14 H VAL 14 -3.905 9.335 -0.795 90 HA VAL 14 HA VAL 14 -5.691 7.315 -0.017 91 HB VAL 14 HB VAL 14 -5.371 7.796 -2.355 92 HG11 VAL 14 1HG1 VAL 14 -2.775 8.153 -1.837 93 HG12 VAL 14 2HG1 VAL 14 -2.705 6.521 -2.505 94 HG13 VAL 14 3HG1 VAL 14 -3.391 7.836 -3.459 95 HG21 VAL 14 3HG2 VAL 14 -5.897 5.696 -2.862 96 HG22 VAL 14 1HG2 VAL 14 -4.235 5.169 -2.603 97 HG23 VAL 14 2HG2 VAL 14 -5.364 5.220 -1.250 98 H CYS 15 H CYS 15 -2.149 7.358 -0.176 99 HA CYS 15 HA CYS 15 -1.828 4.647 0.627 100 HB2 CYS 15 2HB CYS 15 -0.149 6.192 -0.592 101 HB3 CYS 15 3HB CYS 15 0.255 6.781 1.017 102 H LEU 16 H LEU 16 -2.861 7.326 2.306 103 HA LEU 16 HA LEU 16 -2.582 5.960 4.836 104 HB2 LEU 16 2HB LEU 16 -1.531 7.840 5.985 105 HB3 LEU 16 3HB LEU 16 -0.483 7.164 4.740 106 HG LEU 16 HG LEU 16 -2.137 9.508 3.989 107 HD11 LEU 16 1HD1 LEU 16 0.210 9.650 5.869 108 HD12 LEU 16 2HD1 LEU 16 -1.423 10.262 6.132 109 HD13 LEU 16 3HD1 LEU 16 -0.381 11.020 4.928 110 HD21 LEU 16 3HD2 LEU 16 -0.739 8.607 2.307 111 HD22 LEU 16 1HD2 LEU 16 0.638 8.505 3.404 112 HD23 LEU 16 2HD2 LEU 16 0.052 10.080 2.869 113 H LYS 17 H LYS 17 -4.920 6.131 3.903 114 HA LYS 17 HA LYS 17 -6.445 8.394 3.856 115 HB2 LYS 17 2HB LYS 17 -8.354 6.985 4.544 116 HB3 LYS 17 3HB LYS 17 -7.360 6.211 3.317 117 HG2 LYS 17 2HG LYS 17 -7.438 4.429 4.655 118 HG3 LYS 17 3HG LYS 17 -6.230 5.282 5.619 119 HD2 LYS 17 2HD LYS 17 -8.177 6.342 6.856 120 HD3 LYS 17 3HD LYS 17 -9.207 5.157 6.048 121 HE2 LYS 17 2HE LYS 17 -7.982 3.341 7.051 122 HE3 LYS 17 3HE LYS 17 -6.813 4.464 7.746 123 HZ1 LYS 17 3HZ LYS 17 -9.451 5.159 8.519 124 HZ2 LYS 17 1HZ LYS 17 -8.121 4.770 9.490 125 HZ3 LYS 17 2HZ LYS 17 -9.135 3.545 8.915 126 H THR 18 H THR 18 -4.983 6.900 6.611 127 HA THR 18 HA THR 18 -6.609 8.274 8.555 128 HB THR 18 HB THR 18 -5.517 6.050 8.986 129 HG1 THR 18 HG1 THR 18 -6.199 7.107 10.793 130 HG21 THR 18 3HG2 THR 18 -3.002 7.262 9.836 131 HG22 THR 18 1HG2 THR 18 -3.233 7.299 8.089 132 HG23 THR 18 2HG2 THR 18 -3.293 5.763 8.954 133 H CYS 19 H CYS 19 -5.255 9.931 6.582 134 HA CYS 19 HA CYS 19 -2.950 11.177 7.405 135 HB2 CYS 19 2HB CYS 19 -5.067 11.740 5.584 136 HB3 CYS 19 3HB CYS 19 -4.736 13.209 6.496 Start of MODEL 14 1 H1 ASP 1 H ASP 1 0.370 0.175 0.474 2 HA ASP 1 HA ASP 1 2.068 0.034 -1.460 3 HB2 ASP 1 2HB ASP 1 0.187 -0.006 -3.199 4 HB3 ASP 1 3HB ASP 1 0.042 -1.111 -1.836 5 H CYS 2 H CYS 2 -0.150 2.803 -1.312 6 HA CYS 2 HA CYS 2 0.002 4.916 -2.139 7 HB2 CYS 2 2HB CYS 2 2.916 4.364 -2.697 8 HB3 CYS 2 3HB CYS 2 2.149 5.918 -2.386 9 HA PRO 3 HA PRO 3 -0.552 4.588 -6.481 10 HB2 PRO 3 2HB PRO 3 -0.233 7.173 -7.246 11 HB3 PRO 3 3HB PRO 3 -1.657 6.599 -6.370 12 HG2 PRO 3 2HG PRO 3 0.763 8.020 -5.327 13 HG3 PRO 3 3HG PRO 3 -0.945 8.281 -4.930 14 HD2 PRO 3 2HD PRO 3 0.725 6.875 -3.329 15 HD3 PRO 3 3HD PRO 3 -1.005 6.502 -3.464 16 HA PRO 4 HA PRO 4 3.263 4.319 -8.652 17 HB2 PRO 4 2HB PRO 4 2.564 5.038 -11.174 18 HB3 PRO 4 3HB PRO 4 2.083 3.502 -10.445 19 HG2 PRO 4 2HG PRO 4 0.514 6.035 -10.734 20 HG3 PRO 4 3HG PRO 4 -0.007 4.360 -10.998 21 HD2 PRO 4 2HD PRO 4 -0.586 5.726 -8.732 22 HD3 PRO 4 3HD PRO 4 -0.320 3.970 -8.748 23 H HIS 5 H HIS 5 1.490 7.342 -9.023 24 HA HIS 5 HA HIS 5 4.062 8.738 -9.379 25 HB2 HIS 5 2HB HIS 5 2.516 10.572 -10.394 26 HB3 HIS 5 3HB HIS 5 2.951 9.177 -11.376 27 HD1 HIS 5 HD1 HIS 5 0.079 10.345 -9.181 28 HD2 HIS 5 HD2 HIS 5 0.823 7.859 -12.426 29 HE1 HIS 5 HE1 HIS 5 -2.179 9.550 -9.952 30 HA PRO 6 HA PRO 6 3.304 10.984 -5.685 31 HB2 PRO 6 2HB PRO 6 4.430 13.381 -6.279 32 HB3 PRO 6 3HB PRO 6 5.381 11.924 -5.970 33 HG2 PRO 6 2HG PRO 6 4.607 13.161 -8.584 34 HG3 PRO 6 3HG PRO 6 6.166 12.479 -8.087 35 HD2 PRO 6 2HD PRO 6 4.406 11.119 -9.631 36 HD3 PRO 6 3HD PRO 6 5.483 10.311 -8.473 37 H VAL 7 H VAL 7 1.860 11.862 -8.621 38 HA VAL 7 HA VAL 7 0.193 13.901 -7.298 39 HB VAL 7 HB VAL 7 0.654 13.481 -10.255 40 HG11 VAL 7 1HG1 VAL 7 -1.458 14.775 -8.866 41 HG12 VAL 7 2HG1 VAL 7 -0.474 16.013 -9.649 42 HG13 VAL 7 3HG1 VAL 7 -1.166 14.701 -10.604 43 HG21 VAL 7 3HG2 VAL 7 1.595 15.922 -9.834 44 HG22 VAL 7 1HG2 VAL 7 1.886 15.264 -8.224 45 HG23 VAL 7 2HG2 VAL 7 2.606 14.491 -9.636 46 HA PRO 8 HA PRO 8 -2.528 10.198 -7.845 47 HB2 PRO 8 2HB PRO 8 -3.779 10.490 -5.453 48 HB3 PRO 8 3HB PRO 8 -2.254 9.616 -5.639 49 HG2 PRO 8 2HG PRO 8 -2.728 12.420 -4.704 50 HG3 PRO 8 3HG PRO 8 -1.626 11.194 -4.051 51 HD2 PRO 8 2HD PRO 8 -0.784 13.199 -5.665 52 HD3 PRO 8 3HD PRO 8 -0.026 11.593 -5.662 53 H GLY 9 H GLY 9 -5.055 10.268 -7.060 54 HA2 GLY 9 2HA GLY 9 -6.210 12.309 -8.715 55 HA3 GLY 9 3HA GLY 9 -7.082 11.064 -7.833 56 H MET 10 H MET 10 -8.597 12.103 -6.699 57 HA MET 10 HA MET 10 -8.373 14.724 -5.707 58 HB2 MET 10 2HB MET 10 -10.291 12.511 -5.501 59 HB3 MET 10 3HB MET 10 -10.274 13.574 -4.100 60 HG2 MET 10 2HG MET 10 -10.286 15.350 -6.177 61 HG3 MET 10 3HG MET 10 -11.281 14.034 -6.795 62 HE1 MET 10 3HE MET 10 -13.268 16.254 -6.756 63 HE2 MET 10 1HE MET 10 -13.428 17.163 -5.252 64 HE3 MET 10 2HE MET 10 -11.881 17.124 -6.099 65 H HIS 11 H HIS 11 -8.814 11.875 -3.627 66 HA HIS 11 HA HIS 11 -7.584 13.142 -1.400 67 HB2 HIS 11 2HB HIS 11 -8.056 10.178 -1.715 68 HB3 HIS 11 3HB HIS 11 -7.969 11.104 -0.220 69 HD1 HIS 11 HD1 HIS 11 -10.047 12.602 0.360 70 HD2 HIS 11 HD2 HIS 11 -10.538 10.117 -2.934 71 HE1 HIS 11 HE1 HIS 11 -12.520 12.569 -0.095 72 H LYS 12 H LYS 12 -5.482 13.660 -1.540 73 HA LYS 12 HA LYS 12 -3.563 12.004 -2.882 74 HB2 LYS 12 2HB LYS 12 -3.317 14.438 -2.845 75 HB3 LYS 12 3HB LYS 12 -3.184 14.412 -1.092 76 HG2 LYS 12 2HG LYS 12 -1.070 13.419 -1.149 77 HG3 LYS 12 3HG LYS 12 -1.257 12.913 -2.830 78 HD2 LYS 12 2HD LYS 12 -0.319 14.804 -3.526 79 HD3 LYS 12 3HD LYS 12 -1.549 15.748 -2.682 80 HE2 LYS 12 2HE LYS 12 0.457 16.492 -1.755 81 HE3 LYS 12 3HE LYS 12 -0.142 15.325 -0.577 82 HZ1 LYS 12 3HZ LYS 12 2.223 15.038 -1.026 83 HZ2 LYS 12 1HZ LYS 12 1.895 14.758 -2.662 84 HZ3 LYS 12 2HZ LYS 12 1.343 13.670 -1.491 85 H CYS 13 H CYS 13 -4.962 11.952 0.179 86 HA CYS 13 HA CYS 13 -2.648 10.723 1.470 87 HB2 CYS 13 2HB CYS 13 -5.345 11.623 2.469 88 HB3 CYS 13 3HB CYS 13 -4.269 10.641 3.458 89 H VAL 14 H VAL 14 -3.903 9.356 -0.730 90 HA VAL 14 HA VAL 14 -5.678 7.341 0.086 91 HB VAL 14 HB VAL 14 -5.354 7.774 -2.261 92 HG11 VAL 14 1HG1 VAL 14 -3.371 7.804 -3.361 93 HG12 VAL 14 2HG1 VAL 14 -2.761 8.161 -1.744 94 HG13 VAL 14 3HG1 VAL 14 -2.679 6.516 -2.376 95 HG21 VAL 14 3HG2 VAL 14 -6.029 5.512 -1.642 96 HG22 VAL 14 1HG2 VAL 14 -5.028 5.496 -3.094 97 HG23 VAL 14 2HG2 VAL 14 -4.337 5.026 -1.542 98 H CYS 15 H CYS 15 -2.136 7.406 -0.065 99 HA CYS 15 HA CYS 15 -1.799 4.714 0.797 100 HB2 CYS 15 2HB CYS 15 -0.128 6.253 -0.447 101 HB3 CYS 15 3HB CYS 15 0.272 6.864 1.155 102 H LEU 16 H LEU 16 -2.856 7.422 2.416 103 HA LEU 16 HA LEU 16 -2.575 6.111 4.975 104 HB2 LEU 16 2HB LEU 16 -1.540 8.022 6.087 105 HB3 LEU 16 3HB LEU 16 -0.484 7.327 4.859 106 HG LEU 16 HG LEU 16 -2.152 9.643 4.053 107 HD11 LEU 16 1HD1 LEU 16 -1.450 10.442 6.186 108 HD12 LEU 16 2HD1 LEU 16 -0.416 11.190 4.968 109 HD13 LEU 16 3HD1 LEU 16 0.191 9.845 5.934 110 HD21 LEU 16 3HD2 LEU 16 0.596 8.583 3.474 111 HD22 LEU 16 1HD2 LEU 16 0.099 10.202 2.980 112 HD23 LEU 16 2HD2 LEU 16 -0.766 8.790 2.371 113 H LYS 17 H LYS 17 -4.911 6.246 4.032 114 HA LYS 17 HA LYS 17 -6.452 8.497 3.932 115 HB2 LYS 17 2HB LYS 17 -8.352 7.091 4.645 116 HB3 LYS 17 3HB LYS 17 -7.349 6.297 3.438 117 HG2 LYS 17 2HG LYS 17 -7.058 4.564 4.778 118 HG3 LYS 17 3HG LYS 17 -6.385 5.610 6.031 119 HD2 LYS 17 2HD LYS 17 -8.673 6.123 6.793 120 HD3 LYS 17 3HD LYS 17 -9.310 5.016 5.574 121 HE2 LYS 17 2HE LYS 17 -8.520 3.146 6.673 122 HE3 LYS 17 3HE LYS 17 -7.265 4.046 7.522 123 HZ1 LYS 17 3HZ LYS 17 -9.945 3.479 8.327 124 HZ2 LYS 17 1HZ LYS 17 -9.608 5.135 8.410 125 HZ3 LYS 17 2HZ LYS 17 -8.640 4.032 9.250 126 H THR 18 H THR 18 -4.988 7.073 6.723 127 HA THR 18 HA THR 18 -6.629 8.477 8.632 128 HB THR 18 HB THR 18 -5.523 6.270 9.115 129 HG1 THR 18 HG1 THR 18 -4.883 8.432 10.863 130 HG21 THR 18 3HG2 THR 18 -3.247 7.509 8.194 131 HG22 THR 18 1HG2 THR 18 -3.297 5.997 9.099 132 HG23 THR 18 2HG2 THR 18 -3.018 7.521 9.942 133 H CYS 19 H CYS 19 -5.281 10.100 6.628 134 HA CYS 19 HA CYS 19 -2.986 11.379 7.430 135 HB2 CYS 19 2HB CYS 19 -5.100 11.888 5.592 136 HB3 CYS 19 3HB CYS 19 -4.784 13.379 6.474 Start of MODEL 15 1 H1 ASP 1 H ASP 1 -1.200 1.416 1.201 2 HA ASP 1 HA ASP 1 0.018 0.657 -0.625 3 HB2 ASP 1 2HB ASP 1 -1.203 -0.011 -2.726 4 HB3 ASP 1 3HB ASP 1 -1.592 -0.976 -1.304 5 H CYS 2 H CYS 2 1.166 2.225 -1.519 6 HA CYS 2 HA CYS 2 -0.125 4.703 -2.314 7 HB2 CYS 2 2HB CYS 2 2.823 4.069 -2.431 8 HB3 CYS 2 3HB CYS 2 2.061 5.655 -2.375 9 HA PRO 3 HA PRO 3 -0.125 3.995 -6.646 10 HB2 PRO 3 2HB PRO 3 0.340 6.500 -7.585 11 HB3 PRO 3 3HB PRO 3 -1.195 6.018 -6.854 12 HG2 PRO 3 2HG PRO 3 1.099 7.505 -5.634 13 HG3 PRO 3 3HG PRO 3 -0.641 7.814 -5.485 14 HD2 PRO 3 2HD PRO 3 0.783 6.541 -3.565 15 HD3 PRO 3 3HD PRO 3 -0.923 6.173 -3.891 16 HA PRO 4 HA PRO 4 3.928 3.507 -8.280 17 HB2 PRO 4 2HB PRO 4 3.575 4.026 -10.922 18 HB3 PRO 4 3HB PRO 4 2.969 2.560 -10.141 19 HG2 PRO 4 2HG PRO 4 1.508 5.080 -10.832 20 HG3 PRO 4 3HG PRO 4 0.988 3.396 -11.027 21 HD2 PRO 4 2HD PRO 4 0.154 4.949 -8.973 22 HD3 PRO 4 3HD PRO 4 0.379 3.195 -8.813 23 H HIS 5 H HIS 5 2.366 6.399 -9.672 24 HA HIS 5 HA HIS 5 4.944 7.804 -9.415 25 HB2 HIS 5 2HB HIS 5 3.854 9.371 -11.173 26 HB3 HIS 5 3HB HIS 5 4.492 7.818 -11.705 27 HD1 HIS 5 HD1 HIS 5 1.183 9.440 -10.823 28 HD2 HIS 5 HD2 HIS 5 2.683 6.217 -12.974 29 HE1 HIS 5 HE1 HIS 5 -0.790 8.470 -12.044 30 HA PRO 6 HA PRO 6 3.165 10.687 -6.628 31 HB2 PRO 6 2HB PRO 6 4.412 12.990 -7.345 32 HB3 PRO 6 3HB PRO 6 5.236 11.675 -6.499 33 HG2 PRO 6 2HG PRO 6 5.241 12.348 -9.416 34 HG3 PRO 6 3HG PRO 6 6.594 11.863 -8.378 35 HD2 PRO 6 2HD PRO 6 5.350 10.136 -10.052 36 HD3 PRO 6 3HD PRO 6 6.051 9.626 -8.503 37 H VAL 7 H VAL 7 1.039 10.425 -7.741 38 HA VAL 7 HA VAL 7 0.116 13.021 -8.668 39 HB VAL 7 HB VAL 7 -0.343 10.526 -10.310 40 HG11 VAL 7 1HG1 VAL 7 -1.895 12.889 -10.043 41 HG12 VAL 7 2HG1 VAL 7 -1.146 12.899 -11.641 42 HG13 VAL 7 3HG1 VAL 7 -2.139 11.530 -11.139 43 HG21 VAL 7 3HG2 VAL 7 0.832 11.910 -12.077 44 HG22 VAL 7 1HG2 VAL 7 1.335 12.979 -10.769 45 HG23 VAL 7 2HG2 VAL 7 1.845 11.291 -10.773 46 HA PRO 8 HA PRO 8 -2.776 10.856 -5.768 47 HB2 PRO 8 2HB PRO 8 -3.221 13.044 -4.224 48 HB3 PRO 8 3HB PRO 8 -1.862 11.945 -3.963 49 HG2 PRO 8 2HG PRO 8 -1.916 14.590 -5.364 50 HG3 PRO 8 3HG PRO 8 -0.716 13.951 -4.226 51 HD2 PRO 8 2HD PRO 8 -0.332 13.943 -6.907 52 HD3 PRO 8 3HD PRO 8 0.327 12.683 -5.844 53 H GLY 9 H GLY 9 -4.940 12.077 -4.873 54 HA2 GLY 9 2HA GLY 9 -6.136 13.461 -7.190 55 HA3 GLY 9 3HA GLY 9 -6.956 12.113 -6.417 56 H MET 10 H MET 10 -8.729 13.076 -5.587 57 HA MET 10 HA MET 10 -8.970 15.631 -4.573 58 HB2 MET 10 2HB MET 10 -10.899 14.670 -3.223 59 HB3 MET 10 3HB MET 10 -10.958 14.414 -4.962 60 HG2 MET 10 2HG MET 10 -9.592 12.246 -3.648 61 HG3 MET 10 3HG MET 10 -11.194 12.498 -2.961 62 HE1 MET 10 3HE MET 10 -13.441 11.623 -4.199 63 HE2 MET 10 1HE MET 10 -13.137 13.263 -4.772 64 HE3 MET 10 2HE MET 10 -13.582 11.998 -5.917 65 H HIS 11 H HIS 11 -7.656 12.778 -3.062 66 HA HIS 11 HA HIS 11 -6.969 14.404 -0.710 67 HB2 HIS 11 2HB HIS 11 -7.665 11.472 -0.547 68 HB3 HIS 11 3HB HIS 11 -7.425 12.600 0.785 69 HD1 HIS 11 HD1 HIS 11 -9.279 14.772 0.484 70 HD2 HIS 11 HD2 HIS 11 -10.289 10.977 -0.873 71 HE1 HIS 11 HE1 HIS 11 -11.790 14.753 0.348 72 H LYS 12 H LYS 12 -4.840 14.673 -0.795 73 HA LYS 12 HA LYS 12 -3.059 12.984 -2.188 74 HB2 LYS 12 2HB LYS 12 -2.654 15.172 -0.159 75 HB3 LYS 12 3HB LYS 12 -1.299 14.285 -0.846 76 HG2 LYS 12 2HG LYS 12 -1.404 15.390 -2.784 77 HG3 LYS 12 3HG LYS 12 -3.167 15.319 -2.841 78 HD2 LYS 12 2HD LYS 12 -3.396 17.355 -1.917 79 HD3 LYS 12 3HD LYS 12 -2.092 17.081 -0.758 80 HE2 LYS 12 2HE LYS 12 -0.437 17.665 -2.354 81 HE3 LYS 12 3HE LYS 12 -1.601 17.627 -3.677 82 HZ1 LYS 12 3HZ LYS 12 -0.870 19.877 -2.621 83 HZ2 LYS 12 1HZ LYS 12 -2.040 19.498 -1.460 84 HZ3 LYS 12 2HZ LYS 12 -2.478 19.638 -3.087 85 H CYS 13 H CYS 13 -4.505 12.688 0.863 86 HA CYS 13 HA CYS 13 -2.388 10.990 1.937 87 HB2 CYS 13 2HB CYS 13 -4.947 12.093 3.084 88 HB3 CYS 13 3HB CYS 13 -4.020 10.847 3.914 89 H VAL 14 H VAL 14 -3.778 10.110 -0.414 90 HA VAL 14 HA VAL 14 -5.823 8.265 0.120 91 HB VAL 14 HB VAL 14 -5.393 8.958 -2.146 92 HG11 VAL 14 1HG1 VAL 14 -3.401 8.855 -3.228 93 HG12 VAL 14 2HG1 VAL 14 -2.784 8.912 -1.576 94 HG13 VAL 14 3HG1 VAL 14 -2.912 7.367 -2.418 95 HG21 VAL 14 3HG2 VAL 14 -4.779 6.024 -1.796 96 HG22 VAL 14 1HG2 VAL 14 -6.385 6.752 -1.840 97 HG23 VAL 14 2HG2 VAL 14 -5.362 6.784 -3.277 98 H CYS 15 H CYS 15 -2.302 7.864 -0.010 99 HA CYS 15 HA CYS 15 -2.350 5.061 0.484 100 HB2 CYS 15 2HB CYS 15 -0.456 6.340 -0.584 101 HB3 CYS 15 3HB CYS 15 -0.063 6.963 1.015 102 H LEU 16 H LEU 16 -3.065 7.650 2.449 103 HA LEU 16 HA LEU 16 -3.020 5.985 4.809 104 HB2 LEU 16 2HB LEU 16 -1.761 7.571 6.171 105 HB3 LEU 16 3HB LEU 16 -0.781 6.908 4.865 106 HG LEU 16 HG LEU 16 -2.103 9.517 4.373 107 HD11 LEU 16 1HD1 LEU 16 -1.347 9.940 6.585 108 HD12 LEU 16 2HD1 LEU 16 -0.174 10.665 5.487 109 HD13 LEU 16 3HD1 LEU 16 0.192 9.134 6.282 110 HD21 LEU 16 3HD2 LEU 16 -0.487 9.750 2.820 111 HD22 LEU 16 1HD2 LEU 16 -0.370 7.997 2.977 112 HD23 LEU 16 2HD2 LEU 16 0.757 9.037 3.849 113 H LYS 17 H LYS 17 -5.295 6.561 3.886 114 HA LYS 17 HA LYS 17 -6.515 8.996 4.084 115 HB2 LYS 17 2HB LYS 17 -8.603 7.780 4.595 116 HB3 LYS 17 3HB LYS 17 -7.691 7.024 3.295 117 HG2 LYS 17 2HG LYS 17 -6.830 5.825 5.693 118 HG3 LYS 17 3HG LYS 17 -8.593 5.898 5.755 119 HD2 LYS 17 2HD LYS 17 -8.828 4.634 3.800 120 HD3 LYS 17 3HD LYS 17 -7.156 4.915 3.310 121 HE2 LYS 17 2HE LYS 17 -7.884 3.379 5.791 122 HE3 LYS 17 3HE LYS 17 -7.712 2.608 4.216 123 HZ1 LYS 17 3HZ LYS 17 -5.694 2.639 5.740 124 HZ2 LYS 17 1HZ LYS 17 -5.559 4.281 5.354 125 HZ3 LYS 17 2HZ LYS 17 -5.455 3.114 4.134 126 H THR 18 H THR 18 -5.317 7.026 6.663 127 HA THR 18 HA THR 18 -6.794 8.376 8.738 128 HB THR 18 HB THR 18 -6.008 5.994 8.922 129 HG1 THR 18 HG1 THR 18 -6.561 6.815 10.854 130 HG21 THR 18 3HG2 THR 18 -3.376 6.771 9.920 131 HG22 THR 18 1HG2 THR 18 -3.565 7.021 8.185 132 HG23 THR 18 2HG2 THR 18 -3.839 5.424 8.881 133 H CYS 19 H CYS 19 -5.193 10.049 6.974 134 HA CYS 19 HA CYS 19 -2.765 10.883 7.951 135 HB2 CYS 19 2HB CYS 19 -4.741 11.910 6.181 136 HB3 CYS 19 3HB CYS 19 -4.262 13.217 7.260 Start of MODEL 16 1 H1 ASP 1 H ASP 1 -2.098 1.824 -0.044 2 HA ASP 1 HA ASP 1 0.641 1.219 -0.137 3 HB2 ASP 1 2HB ASP 1 -0.835 0.126 -2.531 4 HB3 ASP 1 3HB ASP 1 0.878 -0.031 -2.151 5 H CYS 2 H CYS 2 1.741 2.763 -1.251 6 HA CYS 2 HA CYS 2 0.225 4.996 -2.237 7 HB2 CYS 2 2HB CYS 2 3.219 4.642 -2.389 8 HB3 CYS 2 3HB CYS 2 2.309 6.149 -2.373 9 HA PRO 3 HA PRO 3 0.224 4.133 -6.541 10 HB2 PRO 3 2HB PRO 3 0.432 6.635 -7.575 11 HB3 PRO 3 3HB PRO 3 -1.038 6.036 -6.798 12 HG2 PRO 3 2HG PRO 3 1.121 7.779 -5.676 13 HG3 PRO 3 3HG PRO 3 -0.638 7.925 -5.504 14 HD2 PRO 3 2HD PRO 3 0.932 6.865 -3.569 15 HD3 PRO 3 3HD PRO 3 -0.736 6.324 -3.849 16 HA PRO 4 HA PRO 4 4.279 3.974 -8.235 17 HB2 PRO 4 2HB PRO 4 3.836 4.360 -10.886 18 HB3 PRO 4 3HB PRO 4 3.387 2.872 -10.043 19 HG2 PRO 4 2HG PRO 4 1.679 5.214 -10.794 20 HG3 PRO 4 3HG PRO 4 1.321 3.482 -10.919 21 HD2 PRO 4 2HD PRO 4 0.374 5.023 -8.904 22 HD3 PRO 4 3HD PRO 4 0.769 3.306 -8.688 23 H HIS 5 H HIS 5 2.426 6.649 -9.702 24 HA HIS 5 HA HIS 5 4.860 8.303 -9.543 25 HB2 HIS 5 2HB HIS 5 3.597 9.693 -11.333 26 HB3 HIS 5 3HB HIS 5 4.371 8.189 -11.822 27 HD1 HIS 5 HD1 HIS 5 0.937 9.522 -10.933 28 HD2 HIS 5 HD2 HIS 5 2.703 6.378 -12.998 29 HE1 HIS 5 HE1 HIS 5 -0.953 8.324 -12.079 30 HA PRO 6 HA PRO 6 2.858 11.104 -6.824 31 HB2 PRO 6 2HB PRO 6 3.867 13.488 -7.645 32 HB3 PRO 6 3HB PRO 6 4.826 12.288 -6.770 33 HG2 PRO 6 2HG PRO 6 4.720 12.852 -9.708 34 HG3 PRO 6 3HG PRO 6 6.130 12.536 -8.680 35 HD2 PRO 6 2HD PRO 6 5.030 10.638 -10.268 36 HD3 PRO 6 3HD PRO 6 5.802 10.255 -8.716 37 H VAL 7 H VAL 7 0.749 10.601 -7.885 38 HA VAL 7 HA VAL 7 -0.434 13.061 -8.884 39 HB VAL 7 HB VAL 7 -0.677 10.474 -10.428 40 HG11 VAL 7 1HG1 VAL 7 -2.446 12.685 -10.213 41 HG12 VAL 7 2HG1 VAL 7 -1.726 12.712 -11.824 42 HG13 VAL 7 3HG1 VAL 7 -2.573 11.271 -11.260 43 HG21 VAL 7 3HG2 VAL 7 1.417 11.422 -10.968 44 HG22 VAL 7 1HG2 VAL 7 0.325 11.906 -12.266 45 HG23 VAL 7 2HG2 VAL 7 0.755 13.057 -11.001 46 HA PRO 8 HA PRO 8 -3.058 10.740 -5.854 47 HB2 PRO 8 2HB PRO 8 -3.686 12.932 -4.380 48 HB3 PRO 8 3HB PRO 8 -2.223 11.977 -4.107 49 HG2 PRO 8 2HG PRO 8 -2.554 14.551 -5.600 50 HG3 PRO 8 3HG PRO 8 -1.279 14.072 -4.464 51 HD2 PRO 8 2HD PRO 8 -0.939 14.001 -7.149 52 HD3 PRO 8 3HD PRO 8 -0.146 12.850 -6.055 53 H GLY 9 H GLY 9 -5.314 11.781 -4.961 54 HA2 GLY 9 2HA GLY 9 -6.674 12.958 -7.303 55 HA3 GLY 9 3HA GLY 9 -7.349 11.568 -6.465 56 H MET 10 H MET 10 -9.191 12.386 -5.632 57 HA MET 10 HA MET 10 -9.657 14.945 -4.706 58 HB2 MET 10 2HB MET 10 -10.923 12.306 -4.328 59 HB3 MET 10 3HB MET 10 -11.289 13.496 -3.086 60 HG2 MET 10 2HG MET 10 -11.503 14.606 -5.751 61 HG3 MET 10 3HG MET 10 -12.550 13.207 -5.523 62 HE1 MET 10 3HE MET 10 -14.588 15.609 -5.952 63 HE2 MET 10 1HE MET 10 -14.116 17.025 -5.012 64 HE3 MET 10 2HE MET 10 -12.967 16.284 -6.127 65 H HIS 11 H HIS 11 -8.046 12.290 -3.127 66 HA HIS 11 HA HIS 11 -7.484 14.057 -0.845 67 HB2 HIS 11 2HB HIS 11 -7.897 11.080 -0.566 68 HB3 HIS 11 3HB HIS 11 -7.744 12.273 0.721 69 HD1 HIS 11 HD1 HIS 11 -9.806 14.084 0.768 70 HD2 HIS 11 HD2 HIS 11 -10.461 10.493 -1.216 71 HE1 HIS 11 HE1 HIS 11 -12.304 13.865 0.582 72 H LYS 12 H LYS 12 -5.392 14.521 -0.977 73 HA LYS 12 HA LYS 12 -3.481 12.957 -2.345 74 HB2 LYS 12 2HB LYS 12 -3.428 15.471 -1.756 75 HB3 LYS 12 3HB LYS 12 -2.783 14.951 -0.204 76 HG2 LYS 12 2HG LYS 12 -1.350 13.676 -2.336 77 HG3 LYS 12 3HG LYS 12 -1.376 15.424 -2.577 78 HD2 LYS 12 2HD LYS 12 -0.771 15.461 -0.019 79 HD3 LYS 12 3HD LYS 12 -0.196 13.825 -0.351 80 HE2 LYS 12 2HE LYS 12 0.755 15.467 -2.437 81 HE3 LYS 12 3HE LYS 12 1.052 16.335 -0.932 82 HZ1 LYS 12 3HZ LYS 12 2.658 14.921 -0.375 83 HZ2 LYS 12 1HZ LYS 12 2.600 14.349 -1.966 84 HZ3 LYS 12 2HZ LYS 12 1.727 13.560 -0.751 85 H CYS 13 H CYS 13 -4.846 12.638 0.741 86 HA CYS 13 HA CYS 13 -2.560 11.189 1.835 87 HB2 CYS 13 2HB CYS 13 -5.195 12.087 2.990 88 HB3 CYS 13 3HB CYS 13 -4.141 10.965 3.845 89 H VAL 14 H VAL 14 -3.897 10.096 -0.457 90 HA VAL 14 HA VAL 14 -5.748 8.086 0.181 91 HB VAL 14 HB VAL 14 -5.421 8.734 -2.116 92 HG11 VAL 14 1HG1 VAL 14 -2.812 8.956 -1.596 93 HG12 VAL 14 2HG1 VAL 14 -2.805 7.375 -2.381 94 HG13 VAL 14 3HG1 VAL 14 -3.447 8.781 -3.232 95 HG21 VAL 14 3HG2 VAL 14 -6.195 6.456 -1.715 96 HG22 VAL 14 1HG2 VAL 14 -5.201 6.534 -3.170 97 HG23 VAL 14 2HG2 VAL 14 -4.526 5.885 -1.675 98 H CYS 15 H CYS 15 -2.207 8.017 -0.003 99 HA CYS 15 HA CYS 15 -1.979 5.242 0.589 100 HB2 CYS 15 2HB CYS 15 -0.233 6.655 -0.560 101 HB3 CYS 15 3HB CYS 15 0.124 7.371 1.009 102 H LEU 16 H LEU 16 -2.906 7.821 2.476 103 HA LEU 16 HA LEU 16 -2.665 6.256 4.891 104 HB2 LEU 16 2HB LEU 16 -1.542 8.003 6.172 105 HB3 LEU 16 3HB LEU 16 -0.524 7.388 4.871 106 HG LEU 16 HG LEU 16 -2.097 9.840 4.314 107 HD11 LEU 16 1HD1 LEU 16 0.246 9.742 6.199 108 HD12 LEU 16 2HD1 LEU 16 -1.354 10.423 6.491 109 HD13 LEU 16 3HD1 LEU 16 -0.259 11.203 5.349 110 HD21 LEU 16 3HD2 LEU 16 -0.689 9.928 2.601 111 HD22 LEU 16 1HD2 LEU 16 -0.006 8.390 3.129 112 HD23 LEU 16 2HD2 LEU 16 0.701 9.907 3.687 113 H LYS 17 H LYS 17 -4.999 6.580 3.992 114 HA LYS 17 HA LYS 17 -6.443 8.893 4.129 115 HB2 LYS 17 2HB LYS 17 -8.397 7.505 4.722 116 HB3 LYS 17 3HB LYS 17 -7.437 6.791 3.433 117 HG2 LYS 17 2HG LYS 17 -6.318 5.618 5.596 118 HG3 LYS 17 3HG LYS 17 -7.983 5.817 6.147 119 HD2 LYS 17 2HD LYS 17 -8.339 4.886 3.605 120 HD3 LYS 17 3HD LYS 17 -6.873 4.037 4.101 121 HE2 LYS 17 2HE LYS 17 -8.336 2.567 4.981 122 HE3 LYS 17 3HE LYS 17 -8.386 3.722 6.312 123 HZ1 LYS 17 3HZ LYS 17 -10.234 4.734 4.672 124 HZ2 LYS 17 1HZ LYS 17 -10.580 3.651 5.925 125 HZ3 LYS 17 2HZ LYS 17 -10.409 3.085 4.341 126 H THR 18 H THR 18 -5.022 7.142 6.751 127 HA THR 18 HA THR 18 -6.587 8.421 8.807 128 HB THR 18 HB THR 18 -5.574 6.132 9.059 129 HG1 THR 18 HG1 THR 18 -6.237 7.204 10.916 130 HG21 THR 18 3HG2 THR 18 -3.252 7.365 8.244 131 HG22 THR 18 1HG2 THR 18 -3.362 5.770 8.986 132 HG23 THR 18 2HG2 THR 18 -3.013 7.183 9.981 133 H CYS 19 H CYS 19 -5.181 10.172 6.954 134 HA CYS 19 HA CYS 19 -2.829 11.268 7.855 135 HB2 CYS 19 2HB CYS 19 -4.923 12.038 6.089 136 HB3 CYS 19 3HB CYS 19 -4.552 13.423 7.112 Start of MODEL 17 1 H1 ASP 1 H ASP 1 0.461 1.418 0.872 2 HA ASP 1 HA ASP 1 -0.247 0.179 -1.701 3 HB2 ASP 1 2HB ASP 1 -2.122 1.679 0.127 4 HB3 ASP 1 3HB ASP 1 -2.537 0.595 -1.198 5 H CYS 2 H CYS 2 1.640 2.247 -1.678 6 HA CYS 2 HA CYS 2 0.235 4.681 -2.433 7 HB2 CYS 2 2HB CYS 2 3.210 4.185 -2.549 8 HB3 CYS 2 3HB CYS 2 2.375 5.734 -2.482 9 HA PRO 3 HA PRO 3 0.275 4.011 -6.771 10 HB2 PRO 3 2HB PRO 3 0.626 6.542 -7.687 11 HB3 PRO 3 3HB PRO 3 -0.887 5.983 -6.964 12 HG2 PRO 3 2HG PRO 3 1.334 7.565 -5.727 13 HG3 PRO 3 3HG PRO 3 -0.419 7.792 -5.579 14 HD2 PRO 3 2HD PRO 3 1.059 6.570 -3.667 15 HD3 PRO 3 3HD PRO 3 -0.628 6.126 -3.999 16 HA PRO 4 HA PRO 4 4.349 3.724 -8.400 17 HB2 PRO 4 2HB PRO 4 3.977 4.247 -11.038 18 HB3 PRO 4 3HB PRO 4 3.439 2.749 -10.271 19 HG2 PRO 4 2HG PRO 4 1.864 5.204 -10.945 20 HG3 PRO 4 3HG PRO 4 1.423 3.499 -11.154 21 HD2 PRO 4 2HD PRO 4 0.514 4.996 -9.089 22 HD3 PRO 4 3HD PRO 4 0.820 3.253 -8.943 23 H HIS 5 H HIS 5 2.658 6.551 -9.774 24 HA HIS 5 HA HIS 5 5.167 8.072 -9.499 25 HB2 HIS 5 2HB HIS 5 4.009 9.601 -11.246 26 HB3 HIS 5 3HB HIS 5 4.720 8.084 -11.789 27 HD1 HIS 5 HD1 HIS 5 1.338 9.544 -10.903 28 HD2 HIS 5 HD2 HIS 5 2.989 6.411 -13.075 29 HE1 HIS 5 HE1 HIS 5 -0.586 8.494 -12.136 30 HA PRO 6 HA PRO 6 3.251 10.847 -6.692 31 HB2 PRO 6 2HB PRO 6 4.392 13.211 -7.387 32 HB3 PRO 6 3HB PRO 6 5.274 11.928 -6.550 33 HG2 PRO 6 2HG PRO 6 5.255 12.625 -9.461 34 HG3 PRO 6 3HG PRO 6 6.626 12.194 -8.423 35 HD2 PRO 6 2HD PRO 6 5.467 10.426 -10.115 36 HD3 PRO 6 3HD PRO 6 6.188 9.936 -8.568 37 H VAL 7 H VAL 7 1.142 10.497 -7.813 38 HA VAL 7 HA VAL 7 0.102 13.055 -8.721 39 HB VAL 7 HB VAL 7 -0.238 10.554 -10.383 40 HG11 VAL 7 1HG1 VAL 7 -2.075 11.481 -11.212 41 HG12 VAL 7 2HG1 VAL 7 -1.898 12.841 -10.102 42 HG13 VAL 7 3HG1 VAL 7 -1.146 12.899 -11.696 43 HG21 VAL 7 3HG2 VAL 7 1.906 11.409 -10.856 44 HG22 VAL 7 1HG2 VAL 7 0.865 12.030 -12.137 45 HG23 VAL 7 2HG2 VAL 7 1.341 13.079 -10.801 46 HA PRO 8 HA PRO 8 -2.693 10.738 -5.845 47 HB2 PRO 8 2HB PRO 8 -3.242 12.892 -4.286 48 HB3 PRO 8 3HB PRO 8 -1.834 11.854 -4.030 49 HG2 PRO 8 2HG PRO 8 -2.007 14.504 -5.411 50 HG3 PRO 8 3HG PRO 8 -0.781 13.913 -4.275 51 HD2 PRO 8 2HD PRO 8 -0.391 13.943 -6.955 52 HD3 PRO 8 3HD PRO 8 0.323 12.706 -5.900 53 H GLY 9 H GLY 9 -4.913 11.852 -4.946 54 HA2 GLY 9 2HA GLY 9 -6.166 13.199 -7.254 55 HA3 GLY 9 3HA GLY 9 -6.924 11.806 -6.497 56 H MET 10 H MET 10 -8.742 12.674 -5.662 57 HA MET 10 HA MET 10 -9.106 15.205 -4.624 58 HB2 MET 10 2HB MET 10 -10.509 12.628 -4.438 59 HB3 MET 10 3HB MET 10 -10.818 13.719 -3.093 60 HG2 MET 10 2HG MET 10 -11.064 14.622 -5.939 61 HG3 MET 10 3HG MET 10 -12.386 13.813 -5.100 62 HE1 MET 10 3HE MET 10 -12.556 17.238 -6.180 63 HE2 MET 10 1HE MET 10 -13.567 15.803 -6.004 64 HE3 MET 10 2HE MET 10 -13.875 17.224 -5.007 65 H HIS 11 H HIS 11 -7.660 12.404 -3.140 66 HA HIS 11 HA HIS 11 -7.057 14.036 -0.769 67 HB2 HIS 11 2HB HIS 11 -7.618 11.073 -0.636 68 HB3 HIS 11 3HB HIS 11 -7.434 12.198 0.707 69 HD1 HIS 11 HD1 HIS 11 -9.380 14.344 0.223 70 HD2 HIS 11 HD2 HIS 11 -10.221 10.401 -0.778 71 HE1 HIS 11 HE1 HIS 11 -11.888 14.195 0.129 72 H LYS 12 H LYS 12 -4.943 14.404 -0.847 73 HA LYS 12 HA LYS 12 -3.083 12.811 -2.249 74 HB2 LYS 12 2HB LYS 12 -2.781 14.997 -0.200 75 HB3 LYS 12 3HB LYS 12 -1.387 14.182 -0.897 76 HG2 LYS 12 2HG LYS 12 -1.450 15.618 -2.576 77 HG3 LYS 12 3HG LYS 12 -3.000 14.929 -3.063 78 HD2 LYS 12 2HD LYS 12 -3.862 16.538 -1.118 79 HD3 LYS 12 3HD LYS 12 -2.406 17.426 -1.574 80 HE2 LYS 12 2HE LYS 12 -3.484 16.851 -4.008 81 HE3 LYS 12 3HE LYS 12 -4.932 17.057 -3.023 82 HZ1 LYS 12 3HZ LYS 12 -4.193 19.136 -4.048 83 HZ2 LYS 12 1HZ LYS 12 -2.718 19.027 -3.226 84 HZ3 LYS 12 2HZ LYS 12 -4.156 19.226 -2.359 85 H CYS 13 H CYS 13 -4.521 12.424 0.796 86 HA CYS 13 HA CYS 13 -2.330 10.818 1.863 87 HB2 CYS 13 2HB CYS 13 -4.941 11.790 3.011 88 HB3 CYS 13 3HB CYS 13 -3.958 10.583 3.833 89 H VAL 14 H VAL 14 -3.670 9.893 -0.499 90 HA VAL 14 HA VAL 14 -5.628 7.950 0.015 91 HB VAL 14 HB VAL 14 -5.225 8.681 -2.245 92 HG11 VAL 14 1HG1 VAL 14 -2.619 8.752 -1.668 93 HG12 VAL 14 2HG1 VAL 14 -2.672 7.209 -2.523 94 HG13 VAL 14 3HG1 VAL 14 -3.228 8.680 -3.321 95 HG21 VAL 14 3HG2 VAL 14 -5.092 6.521 -3.392 96 HG22 VAL 14 1HG2 VAL 14 -4.475 5.777 -1.917 97 HG23 VAL 14 2HG2 VAL 14 -6.114 6.427 -1.958 98 H CYS 15 H CYS 15 -2.092 7.716 -0.109 99 HA CYS 15 HA CYS 15 -2.009 4.910 0.363 100 HB2 CYS 15 2HB CYS 15 -0.175 6.286 -0.691 101 HB3 CYS 15 3HB CYS 15 0.185 6.913 0.915 102 H LEU 16 H LEU 16 -2.849 7.446 2.346 103 HA LEU 16 HA LEU 16 -2.730 5.767 4.694 104 HB2 LEU 16 2HB LEU 16 -1.550 7.400 6.071 105 HB3 LEU 16 3HB LEU 16 -0.538 6.794 4.762 106 HG LEU 16 HG LEU 16 -1.980 9.341 4.287 107 HD11 LEU 16 1HD1 LEU 16 -1.248 9.781 6.505 108 HD12 LEU 16 2HD1 LEU 16 -0.109 10.570 5.414 109 HD13 LEU 16 3HD1 LEU 16 0.328 9.052 6.197 110 HD21 LEU 16 3HD2 LEU 16 -0.379 9.657 2.734 111 HD22 LEU 16 1HD2 LEU 16 -0.169 7.912 2.889 112 HD23 LEU 16 2HD2 LEU 16 0.899 9.010 3.764 113 H LYS 17 H LYS 17 -5.028 6.243 3.769 114 HA LYS 17 HA LYS 17 -6.362 8.616 3.983 115 HB2 LYS 17 2HB LYS 17 -8.392 7.300 4.479 116 HB3 LYS 17 3HB LYS 17 -7.442 6.598 3.176 117 HG2 LYS 17 2HG LYS 17 -7.552 4.671 4.261 118 HG3 LYS 17 3HG LYS 17 -6.481 5.372 5.476 119 HD2 LYS 17 2HD LYS 17 -8.256 5.937 6.885 120 HD3 LYS 17 3HD LYS 17 -9.447 5.806 5.589 121 HE2 LYS 17 2HE LYS 17 -9.881 3.810 6.538 122 HE3 LYS 17 3HE LYS 17 -8.474 3.289 5.614 123 HZ1 LYS 17 3HZ LYS 17 -8.746 3.748 8.484 124 HZ2 LYS 17 1HZ LYS 17 -7.259 4.139 7.780 125 HZ3 LYS 17 2HZ LYS 17 -7.864 2.565 7.657 126 H THR 18 H THR 18 -5.078 6.684 6.549 127 HA THR 18 HA THR 18 -6.622 7.946 8.632 128 HB THR 18 HB THR 18 -5.724 5.601 8.798 129 HG1 THR 18 HG1 THR 18 -5.627 5.824 10.947 130 HG21 THR 18 3HG2 THR 18 -3.331 6.751 8.078 131 HG22 THR 18 1HG2 THR 18 -3.530 5.136 8.755 132 HG23 THR 18 2HG2 THR 18 -3.134 6.492 9.811 133 H CYS 19 H CYS 19 -5.097 9.706 6.885 134 HA CYS 19 HA CYS 19 -2.713 10.647 7.875 135 HB2 CYS 19 2HB CYS 19 -4.733 11.594 6.109 136 HB3 CYS 19 3HB CYS 19 -4.316 12.913 7.199 Start of MODEL 18 1 H1 ASP 1 H ASP 1 -0.387 0.674 1.160 2 HA ASP 1 HA ASP 1 -0.044 0.493 -1.105 3 HB2 ASP 1 2HB ASP 1 -2.989 1.107 -1.286 4 HB3 ASP 1 3HB ASP 1 -2.039 0.016 -2.291 5 H CYS 2 H CYS 2 1.227 2.258 -1.628 6 HA CYS 2 HA CYS 2 -0.084 4.763 -2.351 7 HB2 CYS 2 2HB CYS 2 2.871 4.158 -2.462 8 HB3 CYS 2 3HB CYS 2 2.093 5.736 -2.401 9 HA PRO 3 HA PRO 3 -0.065 4.076 -6.687 10 HB2 PRO 3 2HB PRO 3 0.380 6.590 -7.611 11 HB3 PRO 3 3HB PRO 3 -1.153 6.090 -6.887 12 HG2 PRO 3 2HG PRO 3 1.123 7.593 -5.654 13 HG3 PRO 3 3HG PRO 3 -0.620 7.884 -5.508 14 HD2 PRO 3 2HD PRO 3 0.810 6.616 -3.590 15 HD3 PRO 3 3HD PRO 3 -0.892 6.233 -3.923 16 HA PRO 4 HA PRO 4 3.997 3.635 -8.311 17 HB2 PRO 4 2HB PRO 4 3.648 4.163 -10.950 18 HB3 PRO 4 3HB PRO 4 3.054 2.688 -10.179 19 HG2 PRO 4 2HG PRO 4 1.571 5.197 -10.862 20 HG3 PRO 4 3HG PRO 4 1.067 3.509 -11.067 21 HD2 PRO 4 2HD PRO 4 0.213 5.044 -9.007 22 HD3 PRO 4 3HD PRO 4 0.454 3.292 -8.856 23 H HIS 5 H HIS 5 2.414 6.517 -9.698 24 HA HIS 5 HA HIS 5 4.976 7.946 -9.424 25 HB2 HIS 5 2HB HIS 5 3.878 9.511 -11.178 26 HB3 HIS 5 3HB HIS 5 4.531 7.966 -11.715 27 HD1 HIS 5 HD1 HIS 5 1.206 9.555 -10.836 28 HD2 HIS 5 HD2 HIS 5 2.741 6.355 -12.997 29 HE1 HIS 5 HE1 HIS 5 -0.755 8.572 -12.067 30 HA PRO 6 HA PRO 6 3.162 10.799 -6.629 31 HB2 PRO 6 2HB PRO 6 4.390 13.117 -7.330 32 HB3 PRO 6 3HB PRO 6 5.223 11.805 -6.488 33 HG2 PRO 6 2HG PRO 6 5.232 12.493 -9.402 34 HG3 PRO 6 3HG PRO 6 6.586 12.014 -8.361 35 HD2 PRO 6 2HD PRO 6 5.363 10.285 -10.048 36 HD3 PRO 6 3HD PRO 6 6.064 9.774 -8.499 37 H VAL 7 H VAL 7 1.042 10.523 -7.750 38 HA VAL 7 HA VAL 7 0.098 13.115 -8.668 39 HB VAL 7 HB VAL 7 -0.332 10.623 -10.323 40 HG11 VAL 7 1HG1 VAL 7 -1.152 12.999 -11.642 41 HG12 VAL 7 2HG1 VAL 7 -2.134 11.615 -11.157 42 HG13 VAL 7 3HG1 VAL 7 -1.908 12.969 -10.050 43 HG21 VAL 7 3HG2 VAL 7 1.862 11.443 -10.740 44 HG22 VAL 7 1HG2 VAL 7 0.849 11.979 -12.080 45 HG23 VAL 7 2HG2 VAL 7 1.296 13.112 -10.804 46 HA PRO 8 HA PRO 8 -2.783 10.912 -5.788 47 HB2 PRO 8 2HB PRO 8 -3.254 13.090 -4.236 48 HB3 PRO 8 3HB PRO 8 -1.886 12.002 -3.975 49 HG2 PRO 8 2HG PRO 8 -1.960 14.652 -5.366 50 HG3 PRO 8 3HG PRO 8 -0.757 14.020 -4.226 51 HD2 PRO 8 2HD PRO 8 -0.364 14.026 -6.906 52 HD3 PRO 8 3HD PRO 8 0.303 12.768 -5.846 53 H GLY 9 H GLY 9 -4.962 12.108 -4.896 54 HA2 GLY 9 2HA GLY 9 -6.162 13.493 -7.210 55 HA3 GLY 9 3HA GLY 9 -6.972 12.132 -6.448 56 H MET 10 H MET 10 -8.757 13.069 -5.616 57 HA MET 10 HA MET 10 -9.027 15.617 -4.589 58 HB2 MET 10 2HB MET 10 -10.952 14.626 -3.252 59 HB3 MET 10 3HB MET 10 -11.004 14.390 -4.993 60 HG2 MET 10 2HG MET 10 -9.621 12.218 -3.710 61 HG3 MET 10 3HG MET 10 -11.222 12.449 -3.011 62 HE1 MET 10 3HE MET 10 -13.184 12.902 -4.275 63 HE2 MET 10 1HE MET 10 -13.536 12.453 -5.944 64 HE3 MET 10 2HE MET 10 -13.570 11.228 -4.675 65 H HIS 11 H HIS 11 -7.684 12.770 -3.095 66 HA HIS 11 HA HIS 11 -7.027 14.386 -0.728 67 HB2 HIS 11 2HB HIS 11 -7.697 11.447 -0.586 68 HB3 HIS 11 3HB HIS 11 -7.473 12.568 0.753 69 HD1 HIS 11 HD1 HIS 11 -9.336 14.793 0.216 70 HD2 HIS 11 HD2 HIS 11 -10.324 10.860 -0.686 71 HE1 HIS 11 HE1 HIS 11 -11.849 14.734 0.130 72 H LYS 12 H LYS 12 -4.900 14.676 -0.804 73 HA LYS 12 HA LYS 12 -3.098 13.009 -2.199 74 HB2 LYS 12 2HB LYS 12 -2.518 15.027 -0.023 75 HB3 LYS 12 3HB LYS 12 -1.338 14.353 -1.139 76 HG2 LYS 12 2HG LYS 12 -2.178 15.538 -2.945 77 HG3 LYS 12 3HG LYS 12 -3.738 15.811 -2.166 78 HD2 LYS 12 2HD LYS 12 -2.958 17.836 -1.638 79 HD3 LYS 12 3HD LYS 12 -1.947 17.014 -0.447 80 HE2 LYS 12 2HE LYS 12 -0.595 18.489 -1.814 81 HE3 LYS 12 3HE LYS 12 -0.166 16.808 -2.130 82 HZ1 LYS 12 3HZ LYS 12 -2.174 18.099 -3.836 83 HZ2 LYS 12 1HZ LYS 12 -1.074 16.869 -4.211 84 HZ3 LYS 12 2HZ LYS 12 -0.542 18.470 -4.083 85 H CYS 13 H CYS 13 -4.554 12.686 0.845 86 HA CYS 13 HA CYS 13 -2.424 11.005 1.921 87 HB2 CYS 13 2HB CYS 13 -4.999 12.076 3.062 88 HB3 CYS 13 3HB CYS 13 -4.062 10.838 3.890 89 H VAL 14 H VAL 14 -3.796 10.122 -0.439 90 HA VAL 14 HA VAL 14 -5.825 8.254 0.079 91 HB VAL 14 HB VAL 14 -5.392 8.961 -2.183 92 HG11 VAL 14 1HG1 VAL 14 -2.786 8.939 -1.603 93 HG12 VAL 14 2HG1 VAL 14 -2.895 7.396 -2.453 94 HG13 VAL 14 3HG1 VAL 14 -3.396 8.884 -3.257 95 HG21 VAL 14 3HG2 VAL 14 -6.364 6.744 -1.891 96 HG22 VAL 14 1HG2 VAL 14 -5.335 6.794 -3.322 97 HG23 VAL 14 2HG2 VAL 14 -4.752 6.032 -1.843 98 H CYS 15 H CYS 15 -2.299 7.889 -0.040 99 HA CYS 15 HA CYS 15 -2.321 5.084 0.441 100 HB2 CYS 15 2HB CYS 15 -0.436 6.387 -0.614 101 HB3 CYS 15 3HB CYS 15 -0.055 7.006 0.989 102 H LEU 16 H LEU 16 -3.069 7.656 2.415 103 HA LEU 16 HA LEU 16 -3.015 5.982 4.768 104 HB2 LEU 16 2HB LEU 16 -1.777 7.575 6.141 105 HB3 LEU 16 3HB LEU 16 -0.786 6.927 4.836 106 HG LEU 16 HG LEU 16 -2.133 9.524 4.350 107 HD11 LEU 16 1HD1 LEU 16 -1.390 9.948 6.566 108 HD12 LEU 16 2HD1 LEU 16 -0.218 10.687 5.477 109 HD13 LEU 16 3HD1 LEU 16 0.158 9.157 6.268 110 HD21 LEU 16 3HD2 LEU 16 -0.210 9.957 3.046 111 HD22 LEU 16 1HD2 LEU 16 -0.642 8.275 2.734 112 HD23 LEU 16 2HD2 LEU 16 0.698 8.655 3.816 113 H LYS 17 H LYS 17 -5.292 6.540 3.839 114 HA LYS 17 HA LYS 17 -6.538 8.961 4.044 115 HB2 LYS 17 2HB LYS 17 -8.615 7.722 4.542 116 HB3 LYS 17 3HB LYS 17 -7.691 6.981 3.242 117 HG2 LYS 17 2HG LYS 17 -6.856 5.805 5.683 118 HG3 LYS 17 3HG LYS 17 -8.620 5.810 5.650 119 HD2 LYS 17 2HD LYS 17 -8.721 4.340 3.934 120 HD3 LYS 17 3HD LYS 17 -7.292 5.006 3.142 121 HE2 LYS 17 2HE LYS 17 -6.768 2.788 3.857 122 HE3 LYS 17 3HE LYS 17 -5.901 3.911 4.903 123 HZ1 LYS 17 3HZ LYS 17 -7.460 3.557 6.635 124 HZ2 LYS 17 1HZ LYS 17 -7.010 2.027 6.069 125 HZ3 LYS 17 2HZ LYS 17 -8.503 2.687 5.627 126 H THR 18 H THR 18 -5.329 6.992 6.618 127 HA THR 18 HA THR 18 -6.827 8.318 8.694 128 HB THR 18 HB THR 18 -6.017 5.943 8.871 129 HG1 THR 18 HG1 THR 18 -6.586 7.302 10.717 130 HG21 THR 18 3HG2 THR 18 -3.842 5.396 8.833 131 HG22 THR 18 1HG2 THR 18 -3.397 6.740 9.882 132 HG23 THR 18 2HG2 THR 18 -3.582 6.999 8.148 133 H CYS 19 H CYS 19 -5.237 10.014 6.943 134 HA CYS 19 HA CYS 19 -2.821 10.870 7.932 135 HB2 CYS 19 2HB CYS 19 -4.802 11.885 6.160 136 HB3 CYS 19 3HB CYS 19 -4.339 13.191 7.246 Start of MODEL 19 1 H1 ASP 1 H ASP 1 0.649 0.209 -2.437 2 HA ASP 1 HA ASP 1 -1.613 0.722 -0.663 3 HB2 ASP 1 2HB ASP 1 0.184 1.982 0.820 4 HB3 ASP 1 3HB ASP 1 -0.171 0.275 1.070 5 H CYS 2 H CYS 2 1.418 2.343 -1.626 6 HA CYS 2 HA CYS 2 -0.011 4.820 -2.067 7 HB2 CYS 2 2HB CYS 2 2.898 4.263 -2.653 8 HB3 CYS 2 3HB CYS 2 2.136 5.824 -2.371 9 HA PRO 3 HA PRO 3 -0.634 4.479 -6.399 10 HB2 PRO 3 2HB PRO 3 -0.342 7.065 -7.173 11 HB3 PRO 3 3HB PRO 3 -1.749 6.484 -6.273 12 HG2 PRO 3 2HG PRO 3 0.679 7.921 -5.272 13 HG3 PRO 3 3HG PRO 3 -1.024 8.172 -4.847 14 HD2 PRO 3 2HD PRO 3 0.681 6.779 -3.271 15 HD3 PRO 3 3HD PRO 3 -1.050 6.396 -3.379 16 HA PRO 4 HA PRO 4 3.147 4.227 -8.629 17 HB2 PRO 4 2HB PRO 4 2.403 4.935 -11.142 18 HB3 PRO 4 3HB PRO 4 1.943 3.397 -10.401 19 HG2 PRO 4 2HG PRO 4 0.354 5.920 -10.672 20 HG3 PRO 4 3HG PRO 4 -0.160 4.241 -10.922 21 HD2 PRO 4 2HD PRO 4 -0.711 5.610 -8.652 22 HD3 PRO 4 3HD PRO 4 -0.435 3.856 -8.667 23 H HIS 5 H HIS 5 1.352 7.240 -8.956 24 HA HIS 5 HA HIS 5 3.908 8.650 -9.366 25 HB2 HIS 5 2HB HIS 5 2.335 10.473 -10.358 26 HB3 HIS 5 3HB HIS 5 2.761 9.078 -11.345 27 HD1 HIS 5 HD1 HIS 5 -0.079 10.235 -9.102 28 HD2 HIS 5 HD2 HIS 5 0.622 7.748 -12.356 29 HE1 HIS 5 HE1 HIS 5 -2.346 9.428 -9.832 30 HA PRO 6 HA PRO 6 3.198 10.894 -5.662 31 HB2 PRO 6 2HB PRO 6 4.304 13.296 -6.276 32 HB3 PRO 6 3HB PRO 6 5.266 11.843 -5.980 33 HG2 PRO 6 2HG PRO 6 4.446 13.075 -8.583 34 HG3 PRO 6 3HG PRO 6 6.016 12.399 -8.110 35 HD2 PRO 6 2HD PRO 6 4.238 11.030 -9.625 36 HD3 PRO 6 3HD PRO 6 5.336 10.229 -8.483 37 H VAL 7 H VAL 7 1.703 11.762 -8.575 38 HA VAL 7 HA VAL 7 0.051 13.797 -7.229 39 HB VAL 7 HB VAL 7 0.466 13.371 -10.192 40 HG11 VAL 7 1HG1 VAL 7 -0.668 15.898 -9.577 41 HG12 VAL 7 2HG1 VAL 7 -1.368 14.578 -10.516 42 HG13 VAL 7 3HG1 VAL 7 -1.631 14.658 -8.773 43 HG21 VAL 7 3HG2 VAL 7 2.399 14.434 -9.693 44 HG22 VAL 7 1HG2 VAL 7 1.359 15.858 -9.711 45 HG23 VAL 7 2HG2 VAL 7 1.776 15.090 -8.180 46 HA PRO 8 HA PRO 8 -2.665 10.082 -7.720 47 HB2 PRO 8 2HB PRO 8 -3.878 10.377 -5.309 48 HB3 PRO 8 3HB PRO 8 -2.353 9.509 -5.517 49 HG2 PRO 8 2HG PRO 8 -2.823 12.314 -4.583 50 HG3 PRO 8 3HG PRO 8 -1.705 11.095 -3.944 51 HD2 PRO 8 2HD PRO 8 -0.898 13.097 -5.578 52 HD3 PRO 8 3HD PRO 8 -0.133 11.495 -5.582 53 H GLY 9 H GLY 9 -5.180 10.147 -6.888 54 HA2 GLY 9 2HA GLY 9 -6.389 12.123 -8.560 55 HA3 GLY 9 3HA GLY 9 -7.233 10.940 -7.571 56 H MET 10 H MET 10 -8.679 12.042 -6.412 57 HA MET 10 HA MET 10 -8.378 14.719 -5.582 58 HB2 MET 10 2HB MET 10 -10.312 12.534 -5.116 59 HB3 MET 10 3HB MET 10 -10.255 13.773 -3.869 60 HG2 MET 10 2HG MET 10 -10.281 15.083 -6.375 61 HG3 MET 10 3HG MET 10 -11.535 13.846 -6.400 62 HE1 MET 10 3HE MET 10 -12.261 17.865 -5.154 63 HE2 MET 10 1HE MET 10 -10.993 17.183 -6.173 64 HE3 MET 10 2HE MET 10 -12.688 16.919 -6.581 65 H HIS 11 H HIS 11 -8.799 11.989 -3.344 66 HA HIS 11 HA HIS 11 -7.478 13.340 -1.224 67 HB2 HIS 11 2HB HIS 11 -7.984 10.369 -1.386 68 HB3 HIS 11 3HB HIS 11 -7.840 11.361 0.061 69 HD1 HIS 11 HD1 HIS 11 -9.821 13.502 -0.226 70 HD2 HIS 11 HD2 HIS 11 -10.570 9.672 -1.651 71 HE1 HIS 11 HE1 HIS 11 -12.324 13.319 -0.378 72 H LYS 12 H LYS 12 -5.371 13.777 -1.300 73 HA LYS 12 HA LYS 12 -3.500 12.120 -2.712 74 HB2 LYS 12 2HB LYS 12 -3.440 14.690 -2.340 75 HB3 LYS 12 3HB LYS 12 -2.724 14.289 -0.785 76 HG2 LYS 12 2HG LYS 12 -1.053 12.894 -2.168 77 HG3 LYS 12 3HG LYS 12 -1.628 13.854 -3.532 78 HD2 LYS 12 2HD LYS 12 -1.069 15.908 -2.256 79 HD3 LYS 12 3HD LYS 12 -0.385 14.892 -0.985 80 HE2 LYS 12 2HE LYS 12 1.532 14.719 -2.096 81 HE3 LYS 12 3HE LYS 12 0.692 14.121 -3.526 82 HZ1 LYS 12 3HZ LYS 12 1.960 16.558 -3.225 83 HZ2 LYS 12 1HZ LYS 12 0.305 16.910 -3.255 84 HZ3 LYS 12 2HZ LYS 12 1.010 16.054 -4.531 85 H CYS 13 H CYS 13 -4.857 12.033 0.368 86 HA CYS 13 HA CYS 13 -2.547 10.738 1.600 87 HB2 CYS 13 2HB CYS 13 -5.210 11.672 2.657 88 HB3 CYS 13 3HB CYS 13 -4.141 10.649 3.611 89 H VAL 14 H VAL 14 -3.873 9.441 -0.606 90 HA VAL 14 HA VAL 14 -5.669 7.443 0.206 91 HB VAL 14 HB VAL 14 -5.386 7.918 -2.137 92 HG11 VAL 14 1HG1 VAL 14 -2.776 8.245 -1.667 93 HG12 VAL 14 2HG1 VAL 14 -2.738 6.613 -2.336 94 HG13 VAL 14 3HG1 VAL 14 -3.426 7.938 -3.277 95 HG21 VAL 14 3HG2 VAL 14 -5.132 5.654 -3.023 96 HG22 VAL 14 1HG2 VAL 14 -4.399 5.138 -1.504 97 HG23 VAL 14 2HG2 VAL 14 -6.086 5.653 -1.540 98 H CYS 15 H CYS 15 -2.130 7.444 -0.018 99 HA CYS 15 HA CYS 15 -1.827 4.729 0.782 100 HB2 CYS 15 2HB CYS 15 -0.144 6.182 -0.483 101 HB3 CYS 15 3HB CYS 15 0.262 6.882 1.081 102 H LEU 16 H LEU 16 -2.798 7.422 2.478 103 HA LEU 16 HA LEU 16 -2.489 6.055 5.003 104 HB2 LEU 16 2HB LEU 16 -1.395 7.923 6.131 105 HB3 LEU 16 3HB LEU 16 -0.378 7.233 4.868 106 HG LEU 16 HG LEU 16 -2.017 9.597 4.146 107 HD11 LEU 16 1HD1 LEU 16 -0.216 11.084 5.048 108 HD12 LEU 16 2HD1 LEU 16 0.365 9.706 5.983 109 HD13 LEU 16 3HD1 LEU 16 -1.253 10.347 6.270 110 HD21 LEU 16 3HD2 LEU 16 -0.721 8.901 2.381 111 HD22 LEU 16 1HD2 LEU 16 0.605 8.377 3.419 112 HD23 LEU 16 2HD2 LEU 16 0.342 10.096 3.125 113 H LYS 17 H LYS 17 -4.841 6.253 4.112 114 HA LYS 17 HA LYS 17 -6.340 8.534 4.091 115 HB2 LYS 17 2HB LYS 17 -8.252 7.149 4.814 116 HB3 LYS 17 3HB LYS 17 -7.290 6.362 3.570 117 HG2 LYS 17 2HG LYS 17 -6.116 5.383 5.799 118 HG3 LYS 17 3HG LYS 17 -7.777 5.587 6.360 119 HD2 LYS 17 2HD LYS 17 -7.039 4.159 3.811 120 HD3 LYS 17 3HD LYS 17 -7.257 3.342 5.360 121 HE2 LYS 17 2HE LYS 17 -9.412 5.144 4.368 122 HE3 LYS 17 3HE LYS 17 -9.234 3.552 3.633 123 HZ1 LYS 17 3HZ LYS 17 -9.098 3.094 6.327 124 HZ2 LYS 17 1HZ LYS 17 -10.430 2.798 5.326 125 HZ3 LYS 17 2HZ LYS 17 -10.317 4.257 6.174 126 H THR 18 H THR 18 -4.846 7.024 6.820 127 HA THR 18 HA THR 18 -6.420 8.419 8.792 128 HB THR 18 HB THR 18 -5.348 6.182 9.206 129 HG1 THR 18 HG1 THR 18 -4.988 8.419 10.890 130 HG21 THR 18 3HG2 THR 18 -3.065 7.409 8.270 131 HG22 THR 18 1HG2 THR 18 -3.130 5.867 9.124 132 HG23 THR 18 2HG2 THR 18 -2.803 7.355 10.013 133 H CYS 19 H CYS 19 -5.082 10.058 6.794 134 HA CYS 19 HA CYS 19 -2.747 11.276 7.574 135 HB2 CYS 19 2HB CYS 19 -4.893 11.866 5.795 136 HB3 CYS 19 3HB CYS 19 -4.520 13.331 6.697 Start of MODEL 20 1 H1 ASP 1 H ASP 1 -0.861 -0.542 -0.938 2 HA ASP 1 HA ASP 1 1.076 0.628 -0.199 3 HB2 ASP 1 2HB ASP 1 2.943 -0.374 -1.578 4 HB3 ASP 1 3HB ASP 1 1.774 -1.527 -0.941 5 H CYS 2 H CYS 2 -0.333 2.586 -1.507 6 HA CYS 2 HA CYS 2 -0.053 4.627 -2.471 7 HB2 CYS 2 2HB CYS 2 2.905 4.038 -2.567 8 HB3 CYS 2 3HB CYS 2 2.119 5.612 -2.506 9 HA PRO 3 HA PRO 3 -0.004 3.950 -6.808 10 HB2 PRO 3 2HB PRO 3 0.436 6.467 -7.725 11 HB3 PRO 3 3HB PRO 3 -1.100 5.959 -7.011 12 HG2 PRO 3 2HG PRO 3 1.163 7.469 -5.762 13 HG3 PRO 3 3HG PRO 3 -0.582 7.754 -5.626 14 HD2 PRO 3 2HD PRO 3 0.842 6.487 -3.702 15 HD3 PRO 3 3HD PRO 3 -0.856 6.098 -4.046 16 HA PRO 4 HA PRO 4 4.069 3.527 -8.408 17 HB2 PRO 4 2HB PRO 4 3.733 4.059 -11.049 18 HB3 PRO 4 3HB PRO 4 3.140 2.580 -10.284 19 HG2 PRO 4 2HG PRO 4 1.652 5.084 -10.972 20 HG3 PRO 4 3HG PRO 4 1.156 3.395 -11.182 21 HD2 PRO 4 2HD PRO 4 0.283 4.923 -9.125 22 HD3 PRO 4 3HD PRO 4 0.530 3.172 -8.975 23 H HIS 5 H HIS 5 2.483 6.406 -9.800 24 HA HIS 5 HA HIS 5 5.039 7.844 -9.509 25 HB2 HIS 5 2HB HIS 5 3.944 9.407 -11.266 26 HB3 HIS 5 3HB HIS 5 4.607 7.866 -11.802 27 HD1 HIS 5 HD1 HIS 5 1.270 9.441 -10.940 28 HD2 HIS 5 HD2 HIS 5 2.830 6.251 -13.097 29 HE1 HIS 5 HE1 HIS 5 -0.680 8.453 -12.184 30 HA PRO 6 HA PRO 6 3.197 10.685 -6.719 31 HB2 PRO 6 2HB PRO 6 4.420 13.008 -7.408 32 HB3 PRO 6 3HB PRO 6 5.253 11.697 -6.564 33 HG2 PRO 6 2HG PRO 6 5.277 12.391 -9.476 34 HG3 PRO 6 3HG PRO 6 6.626 11.916 -8.428 35 HD2 PRO 6 2HD PRO 6 5.420 10.185 -10.125 36 HD3 PRO 6 3HD PRO 6 6.114 9.673 -8.573 37 H VAL 7 H VAL 7 1.084 10.403 -7.852 38 HA VAL 7 HA VAL 7 0.136 12.993 -8.771 39 HB VAL 7 HB VAL 7 -0.275 10.502 -10.433 40 HG11 VAL 7 1HG1 VAL 7 -1.096 12.879 -11.751 41 HG12 VAL 7 2HG1 VAL 7 -2.075 11.489 -11.277 42 HG13 VAL 7 3HG1 VAL 7 -1.862 12.840 -10.164 43 HG21 VAL 7 3HG2 VAL 7 1.388 12.973 -10.845 44 HG22 VAL 7 1HG2 VAL 7 1.899 11.286 -10.889 45 HG23 VAL 7 2HG2 VAL 7 0.890 11.936 -12.181 46 HA PRO 8 HA PRO 8 -2.753 10.773 -5.912 47 HB2 PRO 8 2HB PRO 8 -3.241 12.945 -4.358 48 HB3 PRO 8 3HB PRO 8 -1.870 11.861 -4.091 49 HG2 PRO 8 2HG PRO 8 -1.946 14.514 -5.476 50 HG3 PRO 8 3HG PRO 8 -0.747 13.883 -4.331 51 HD2 PRO 8 2HD PRO 8 -0.339 13.898 -7.008 52 HD3 PRO 8 3HD PRO 8 0.326 12.639 -5.948 53 H GLY 9 H GLY 9 -4.944 11.950 -5.033 54 HA2 GLY 9 2HA GLY 9 -6.135 13.338 -7.350 55 HA3 GLY 9 3HA GLY 9 -6.944 11.973 -6.594 56 H MET 10 H MET 10 -8.738 12.906 -5.775 57 HA MET 10 HA MET 10 -9.023 15.450 -4.745 58 HB2 MET 10 2HB MET 10 -10.591 13.086 -4.880 59 HB3 MET 10 3HB MET 10 -10.677 13.679 -3.227 60 HG2 MET 10 2HG MET 10 -10.978 15.898 -4.961 61 HG3 MET 10 3HG MET 10 -12.044 14.614 -5.526 62 HE1 MET 10 3HE MET 10 -14.703 15.707 -4.559 63 HE2 MET 10 1HE MET 10 -14.001 14.119 -4.870 64 HE3 MET 10 2HE MET 10 -14.844 14.428 -3.352 65 H HIS 11 H HIS 11 -7.685 12.604 -3.243 66 HA HIS 11 HA HIS 11 -7.043 14.222 -0.872 67 HB2 HIS 11 2HB HIS 11 -7.702 11.280 -0.737 68 HB3 HIS 11 3HB HIS 11 -7.490 12.401 0.605 69 HD1 HIS 11 HD1 HIS 11 -9.375 14.515 0.394 70 HD2 HIS 11 HD2 HIS 11 -10.310 10.788 -1.186 71 HE1 HIS 11 HE1 HIS 11 -11.883 14.472 0.209 72 H LYS 12 H LYS 12 -4.917 14.520 -0.934 73 HA LYS 12 HA LYS 12 -3.101 12.863 -2.321 74 HB2 LYS 12 2HB LYS 12 -2.508 14.854 -0.124 75 HB3 LYS 12 3HB LYS 12 -1.355 14.221 -1.291 76 HG2 LYS 12 2HG LYS 12 -1.818 15.970 -2.567 77 HG3 LYS 12 3HG LYS 12 -3.418 15.275 -2.832 78 HD2 LYS 12 2HD LYS 12 -4.004 17.338 -2.029 79 HD3 LYS 12 3HD LYS 12 -3.929 16.431 -0.517 80 HE2 LYS 12 2HE LYS 12 -2.646 18.197 0.098 81 HE3 LYS 12 3HE LYS 12 -1.385 17.218 -0.650 82 HZ1 LYS 12 3HZ LYS 12 -2.904 19.345 -2.057 83 HZ2 LYS 12 1HZ LYS 12 -1.579 18.480 -2.657 84 HZ3 LYS 12 2HZ LYS 12 -1.373 19.561 -1.373 85 H CYS 13 H CYS 13 -4.573 12.528 0.713 86 HA CYS 13 HA CYS 13 -2.443 10.853 1.799 87 HB2 CYS 13 2HB CYS 13 -5.029 11.914 2.926 88 HB3 CYS 13 3HB CYS 13 -4.093 10.676 3.758 89 H VAL 14 H VAL 14 -3.797 9.969 -0.571 90 HA VAL 14 HA VAL 14 -5.821 8.093 -0.069 91 HB VAL 14 HB VAL 14 -5.379 8.806 -2.326 92 HG11 VAL 14 1HG1 VAL 14 -3.377 8.737 -3.390 93 HG12 VAL 14 2HG1 VAL 14 -2.775 8.793 -1.732 94 HG13 VAL 14 3HG1 VAL 14 -2.874 7.252 -2.585 95 HG21 VAL 14 3HG2 VAL 14 -4.728 5.879 -1.989 96 HG22 VAL 14 1HG2 VAL 14 -6.343 6.585 -2.044 97 HG23 VAL 14 2HG2 VAL 14 -5.307 6.640 -3.470 98 H CYS 15 H CYS 15 -2.294 7.742 -0.168 99 HA CYS 15 HA CYS 15 -2.307 4.936 0.308 100 HB2 CYS 15 2HB CYS 15 -0.421 6.249 -0.734 101 HB3 CYS 15 3HB CYS 15 -0.052 6.866 0.873 102 H LEU 16 H LEU 16 -3.076 7.501 2.282 103 HA LEU 16 HA LEU 16 -3.030 5.822 4.632 104 HB2 LEU 16 2HB LEU 16 -1.806 7.417 6.016 105 HB3 LEU 16 3HB LEU 16 -0.806 6.775 4.715 106 HG LEU 16 HG LEU 16 -2.159 9.369 4.227 107 HD11 LEU 16 1HD1 LEU 16 0.119 9.004 6.159 108 HD12 LEU 16 2HD1 LEU 16 -1.431 9.793 6.447 109 HD13 LEU 16 3HD1 LEU 16 -0.252 10.535 5.365 110 HD21 LEU 16 3HD2 LEU 16 0.605 8.305 3.650 111 HD22 LEU 16 1HD2 LEU 16 -0.059 9.835 3.075 112 HD23 LEU 16 2HD2 LEU 16 -0.757 8.310 2.529 113 H LYS 17 H LYS 17 -5.304 6.373 3.691 114 HA LYS 17 HA LYS 17 -6.560 8.789 3.893 115 HB2 LYS 17 2HB LYS 17 -8.636 7.541 4.377 116 HB3 LYS 17 3HB LYS 17 -7.701 6.806 3.080 117 HG2 LYS 17 2HG LYS 17 -7.881 4.885 4.167 118 HG3 LYS 17 3HG LYS 17 -6.797 5.553 5.389 119 HD2 LYS 17 2HD LYS 17 -9.134 6.636 6.183 120 HD3 LYS 17 3HD LYS 17 -9.718 5.134 5.463 121 HE2 LYS 17 2HE LYS 17 -8.682 3.826 7.021 122 HE3 LYS 17 3HE LYS 17 -7.377 4.981 7.283 123 HZ1 LYS 17 3HZ LYS 17 -9.926 4.747 8.620 124 HZ2 LYS 17 1HZ LYS 17 -9.510 6.331 8.196 125 HZ3 LYS 17 2HZ LYS 17 -8.472 5.416 9.169 126 H THR 18 H THR 18 -5.359 6.819 6.470 127 HA THR 18 HA THR 18 -6.875 8.134 8.541 128 HB THR 18 HB THR 18 -6.056 5.761 8.716 129 HG1 THR 18 HG1 THR 18 -5.972 5.985 10.865 130 HG21 THR 18 3HG2 THR 18 -3.446 6.567 9.746 131 HG22 THR 18 1HG2 THR 18 -3.620 6.831 8.012 132 HG23 THR 18 2HG2 THR 18 -3.879 5.223 8.689 133 H CYS 19 H CYS 19 -5.280 9.841 6.802 134 HA CYS 19 HA CYS 19 -2.874 10.703 7.809 135 HB2 CYS 19 2HB CYS 19 -4.848 11.715 6.027 136 HB3 CYS 19 3HB CYS 19 -4.396 13.020 7.118