*HEADER TOXIN 10-FEB-09 SMS20075 *TITLE SOLUTION STRUCTURE OF THE N(1-21)MEUTXK-BETA IN PRESENCE OF TFE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: POTASSIUM CHANNEL TOXIN MEUTXK-BETA-1; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 20-40; *COMPND 5 SYNONYM: MEUTXKBETA1; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS EUPEUS; *SOURCE 3 ORGANISM_COMMON: LESSER ASIAN SCORPION; *SOURCE 4 ORGANISM_TAXID: 34648; *SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; *SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); *SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PGEX-6P-1-MEUTXKB1, PET-28A-MEUTXKB1 *KEYWDS INNATE IMMUNITY, POTASSIUM CHANNEL, ANCIENT INVERTEBRATE-TYE *KEYWDS 2 DEFENSIN, ANTIPARASITIC PEPTIDE, CYSTEINE-STABILIZED ALPHA- *KEYWDS 3 HELIX/BETA-SHEET SCAFFOLD, PLASMODIUM BERGHEI, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR S.ZHU, B.GAO, A.AUMELAS, M.DEL CARMEN RODRIGUEZ, H.LANZ-MENDOZA, *AUTHOR 2 S.PEIGNEUR, E.DIEGO-GARCIA, M.F.MARTIN-EAUCLAIRE, J.TYTGAT, *AUTHOR 3 L.D.POSSANI # Sequence of the N(1-21)MeuTXK-beta peptide GLY PHE ARG GLU LYS HIS PHE GLN ARG PHE VAL LYS TYR ALA VAL PRO GLU SER THR LEU ARG # Angle constraints for the N(1-21)MeuTXK-beta peptide # in presence of 52.1% de TFE 6 HIS PHI -90.0 -30.0 7 PHE PHI -90.0 -30.0 8 GLN PHI -90.0 -30.0 9 ARG PHI -90.0 -30.0 10 PHE PHI -90.0 -30.0 11 VAL PHI -90.0 -30.0 12 LYS PHI -90.0 -30.0 13 TYR PHI -90.0 -30.0 14 ALA PHI -90.0 -30.0 15 VAL PHI -90.0 -30.0 # Lower limits distances for the N(1-21)MeuTXK-beta peptide # in presence of 52.1% de TFE 11 VAL O 15 VAL N 3.00 11 VAL O 15 VAL HN 2.00 10 PHE O 14 ALA N 3.00 10 PHE O 14 ALA HN 2.00 9 ARG O 13 TYR N 3.00 9 ARG O 13 TYR HN 2.00 8 GLN O 12 LYS N 3.00 8 GLN O 12 LYS HN 2.00 7 PHE O 11 VAL N 3.00 7 PHE O 11 VAL HN 2.00 6 HIS O 10 PHE N 3.00 6 HIS O 10 PHE HN 2.00 5 LYS O 9 ARG N 3.00 5 LYS O 9 ARG HN 2.00 # Upper limits distances for the N(1-21)MeuTXK-beta peptide # in presence of 52.1% de TFE # Amide-amide NOEs 3 ARG HN 2 PHE HN 2.50 3 ARG HN 4 GLU HN 2.50 4 GLU HN 5 LYS HN 2.50 6 HIS HN 7 PHE HN 2.50 8 GLN HN 7 PHE HN 2.50 6 HIS HN 5 LYS HN 2.50 8 GLN HN 9 ARG HN 2.50 7 PHE HN 5 LYS HN 5.00 18 SER HN 19 THR HN 2.50 11 VAL HN 10 PHE HN 2.50 11 VAL HN 12 LYS HN 2.50 14 ALA HN 15 VAL HN 2.50 14 ALA HN 13 TYR HN 2.50 10 PHE HN 9 ARG HN 2.50 10 PHE HN 12 LYS HN 5.00 21 ARG HN 20 LEU HN 4.00 19 THR HN 20 LEU HN 3.50 12 LYS HN 13 TYR HN 2.50 17 GLU HN 18 SER HN 4.00 # Sequential NOEs (NH-HA) 3 ARG HN 2 PHE HA 3.50 2 PHE HN 1 GLY HA2 3.00 2 PHE HN 1 GLY HA1 3.00 4 GLU HN 3 ARG HA 3.50 6 HIS HN 5 LYS HA 3.50 6 HIS HN 3 ARG HA 5.00 8 GLN HN 7 PHE HA 3.50 8 GLN HN 4 GLU HA 5.00 7 PHE HN 6 HIS HA 3.50 7 PHE HN 4 GLU HA 5.00 17 GLU HN 16 PRO HA 3.50 18 SER HN 17 GLU HA 3.00 18 SER HN 18 SER QB 3.60 11 VAL HN 10 PHE HA 3.50 11 VAL HN 8 GLN HA 5.00 5 LYS HN 4 GLU HA 3.50 5 LYS HN 3 ARG HA 5.00 5 LYS HN 2 PHE HA 5.00 14 ALA HN 13 TYR HA 3.50 10 PHE HN 9 ARG HA 3.50 15 VAL HN 14 ALA HA 3.50 15 VAL HN 16 PRO QD 5.00 21 ARG HN 20 LEU HA 2.50 9 ARG HN 8 GLN HA 3.50 9 ARG HN 5 LYS HA 5.00 19 THR HN 18 SER HA 2.50 20 LEU HN 19 THR HA 2.50 12 LYS HN 11 VAL HA 3.50 12 LYS HN 9 ARG HA 5.00 13 TYR HN 12 LYS HA 3.50 13 TYR HN 11 VAL HA 5.00 # NOEs from alpha protons 4 GLU HA 7 PHE QB 5.00 3 ARG HA 6 HIS QB 5.00 5 LYS HA 8 GLN QB 4.00 15 VAL HA 16 PRO HD2 3.00 15 VAL HA 16 PRO HD3 3.00 15 VAL HB 16 PRO HD2 3.00 15 VAL HB 16 PRO HD3 3.00 15 VAL HB 16 PRO QD 4.00 10 PHE HA 14 ALA QB 6.00 10 PHE HA 11 VAL QQG 7.00 6 HIS HA 9 ARG QB 5.00 8 GLN HA 11 VAL HB 4.00 8 GLN HA 11 VAL QQG 6.00 16 PRO HD2 15 VAL QQG 6.00 16 PRO HD3 15 VAL QQG 6.00 11 VAL HA 14 ALA QB 5.00 11 VAL HA 15 VAL QQG 6.00 # Others NOEs 3 ARG HN 2 PHE QB 4.00 3 ARG HN 3 ARG QB 3.60 3 ARG HN 3 ARG QG 5.00 2 PHE HN 2 PHE QB 3.60 2 PHE HN 3 ARG QB 6.00 4 GLU HN 4 GLU QG 6.00 4 GLU HN 4 GLU QB 3.60 4 GLU HN 3 ARG QB 4.00 6 HIS HN 6 HIS QB 3.60 6 HIS HN 5 LYS QB 4.00 8 GLN HN 7 PHE QB 4.00 8 GLN HN 8 GLN QG 5.00 8 GLN HN 8 GLN QB 3.60 7 PHE HN 7 PHE QB 3.60 7 PHE HN 6 HIS QB 5.00 17 GLU HN 17 GLU QG 4.00 17 GLU HN 17 GLU QB 3.60 17 GLU HN 16 PRO QG 6.00 17 GLU HN 16 PRO QB 6.00 18 SER HN 17 GLU QG 5.00 18 SER HN 17 GLU QB 4.00 11 VAL HN 10 PHE QB 4.00 11 VAL HN 11 VAL HB 2.50 11 VAL HN 11 VAL QQG 4.00 5 LYS HN 4 GLU QG 6.00 5 LYS HN 4 GLU QB 4.00 5 LYS HN 5 LYS QB 3.60 5 LYS HN 5 LYS QG 3.60 14 ALA HN 13 TYR QB 5.00 14 ALA HN 14 ALA QB 3.60 14 ALA HN 15 VAL QQG 7.00 10 PHE HN 10 PHE QB 3.60 10 PHE HN 9 ARG QB 5.00 10 PHE HN 9 ARG QG 6.00 10 PHE HN 11 VAL QQG 6.00 15 VAL HN 15 VAL HB 3.00 15 VAL HN 14 ALA QB 4.00 15 VAL HN 15 VAL QQG 4.00 21 ARG HN 21 ARG QB 3.60 21 ARG HN 21 ARG QG 3.60 21 ARG HN 20 LEU QB 6.00 21 ARG HN 20 LEU HG 5.00 9 ARG HN 8 GLN QB 5.00 9 ARG HN 9 ARG QB 3.60 9 ARG HN 9 ARG QG 5.00 19 THR HN 19 THR QG2 4.00 19 THR HN 18 SER QB 6.00 20 LEU HN 20 LEU QB 3.60 20 LEU HN 20 LEU HG 2.50 20 LEU HN 19 THR QG2 6.00 20 LEU HN 20 LEU QQD 6.00 12 LYS HN 11 VAL HB 2.50 12 LYS HN 12 LYS QB 3.60 12 LYS HN 12 LYS QG 5.00 12 LYS HN 11 VAL QQG 5.00 13 TYR HN 13 TYR QB 3.60 13 TYR HN 12 LYS QB 5.00 13 TYR HN 12 LYS QG 5.00 13 TYR HN 14 ALA QB 6.00 13 TYR HN 11 VAL QQG 7.00 7 PHE QR 11 VAL QQG 8.00 10 PHE QR 14 ALA QB 7.00 # Hydrogen bonds 11 VAL O 15 VAL N 3.10 11 VAL O 15 VAL HN 2.10 10 PHE O 14 ALA N 3.10 10 PHE O 14 ALA HN 2.10 9 ARG O 13 TYR N 3.10 9 ARG O 13 TYR HN 2.10 8 GLN O 12 LYS N 3.10 8 GLN O 12 LYS HN 2.10 7 PHE O 11 VAL N 3.10 7 PHE O 11 VAL HN 2.10 6 HIS O 10 PHE N 3.10 6 HIS O 10 PHE HN 2.10 5 LYS O 9 ARG N 3.10 5 LYS O 9 ARG HN 2.10 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 1.884 0.000 0.829 2 HA2 GLY 1 1HA GLY 1 2.847 -0.767 -1.209 3 HA3 GLY 1 2HA GLY 1 1.410 -0.255 -2.072 4 H PHE 2 H PHE 2 3.202 0.828 -3.426 5 HA PHE 2 HA PHE 2 4.382 3.155 -2.216 6 HB2 PHE 2 1HB PHE 2 4.243 1.918 -5.026 7 HB3 PHE 2 2HB PHE 2 5.134 3.394 -4.710 8 HD1 PHE 2 HD2 PHE 2 4.956 -0.203 -3.854 9 HD2 PHE 2 HD1 PHE 2 7.314 3.324 -3.807 10 HE1 PHE 2 HE2 PHE 2 6.967 -1.557 -3.205 11 HE2 PHE 2 HE1 PHE 2 9.326 1.971 -3.158 12 HZ PHE 2 HZ PHE 2 9.128 -0.454 -2.865 13 H ARG 3 H ARG 3 1.417 2.330 -3.831 14 HA ARG 3 HA ARG 3 0.943 5.177 -4.204 15 HB2 ARG 3 1HB ARG 3 0.825 3.063 -6.167 16 HB3 ARG 3 2HB ARG 3 -0.817 3.612 -5.894 17 HG2 ARG 3 1HG ARG 3 1.499 5.525 -6.436 18 HG3 ARG 3 2HG ARG 3 0.491 4.869 -7.710 19 HD2 ARG 3 1HD ARG 3 -1.276 6.241 -7.193 20 HD3 ARG 3 2HD ARG 3 -1.079 6.010 -5.467 21 HE ARG 3 HE ARG 3 0.383 7.873 -5.380 22 HH11 ARG 3 2HH2 ARG 3 -0.389 7.074 -8.744 23 HH12 ARG 3 1HH2 ARG 3 0.265 8.548 -9.375 24 HH22 ARG 3 HH1 ARG 3 1.221 10.147 -7.867 25 H GLU 4 H GLU 4 0.335 2.661 -2.231 26 HA GLU 4 HA GLU 4 -2.506 3.284 -2.007 27 HB2 GLU 4 1HB GLU 4 -1.095 0.770 -2.046 28 HB3 GLU 4 2HB GLU 4 -1.812 0.960 -0.458 29 HG2 GLU 4 1HG GLU 4 -3.693 0.132 -1.477 30 HG3 GLU 4 2HG GLU 4 -3.912 1.790 -2.001 31 HE2 GLU 4 HE2 GLU 4 -2.185 -0.819 -4.507 32 H LYS 5 H LYS 5 0.288 4.391 -0.857 33 HA LYS 5 HA LYS 5 -0.257 4.123 1.973 34 HB2 LYS 5 1HB LYS 5 1.835 5.548 2.139 35 HB3 LYS 5 2HB LYS 5 2.028 3.953 1.441 36 HG2 LYS 5 1HG LYS 5 2.203 4.811 -0.785 37 HG3 LYS 5 2HG LYS 5 1.501 6.355 -0.344 38 HD2 LYS 5 1HD LYS 5 3.575 6.641 1.221 39 HD3 LYS 5 2HD LYS 5 4.277 5.306 0.329 40 HE2 LYS 5 1HE LYS 5 3.118 7.690 -1.156 41 HE3 LYS 5 2HE LYS 5 4.733 7.774 -0.481 42 HZ1 LYS 5 2HZ LYS 5 5.275 5.736 -1.760 43 HZ3 LYS 5 1HZ LYS 5 4.834 6.956 -2.745 44 H HIS 6 H HIS 6 -0.758 6.366 -0.716 45 HA HIS 6 HA HIS 6 -1.199 8.639 0.895 46 HB2 HIS 6 1HB HIS 6 -0.619 8.498 -1.601 47 HB3 HIS 6 2HB HIS 6 -2.317 8.161 -1.871 48 HD1 HIS 6 HD1 HIS 6 -0.481 10.801 0.245 49 HD2 HIS 6 HD2 HIS 6 -3.545 10.473 -2.600 50 HE1 HIS 6 HE1 HIS 6 -1.375 13.163 -0.118 51 H PHE 7 H PHE 7 -3.111 5.823 -0.023 52 HA PHE 7 HA PHE 7 -5.620 7.061 0.567 53 HB2 PHE 7 1HB PHE 7 -4.609 4.769 -0.748 54 HB3 PHE 7 2HB PHE 7 -5.329 4.090 0.698 55 HD1 PHE 7 HD1 PHE 7 -6.067 6.218 -2.248 56 HD2 PHE 7 HD2 PHE 7 -7.656 3.806 0.861 57 HE1 PHE 7 HE1 PHE 7 -8.331 6.319 -3.327 58 HE2 PHE 7 HE2 PHE 7 -9.921 3.908 -0.218 59 HZ PHE 7 HZ PHE 7 -10.231 5.163 -2.299 60 H GLN 8 H GLN 8 -3.147 5.171 2.307 61 HA GLN 8 HA GLN 8 -4.875 4.583 4.472 62 HB2 GLN 8 1HB GLN 8 -2.179 3.915 3.624 63 HB3 GLN 8 2HB GLN 8 -2.150 4.404 5.307 64 HG2 GLN 8 1HG GLN 8 -3.962 2.780 5.831 65 HG3 GLN 8 2HG GLN 8 -4.056 2.317 4.144 66 HE21 GLN 8 1HE2 GLN 8 -3.682 0.271 5.580 67 HE22 GLN 8 2HE2 GLN 8 -2.049 -0.301 5.651 68 H ARG 9 H ARG 9 -2.652 7.201 3.564 69 HA ARG 9 HA ARG 9 -2.571 8.253 6.198 70 HB2 ARG 9 1HB ARG 9 -1.128 8.625 3.774 71 HB3 ARG 9 2HB ARG 9 -1.886 10.174 4.087 72 HG2 ARG 9 1HG ARG 9 0.213 10.258 5.238 73 HG3 ARG 9 2HG ARG 9 -0.988 10.010 6.490 74 HD2 ARG 9 1HD ARG 9 -0.480 7.623 6.614 75 HD3 ARG 9 2HD ARG 9 0.531 7.705 5.185 76 HE ARG 9 HE ARG 9 2.260 8.713 6.459 77 HH11 ARG 9 2HH2 ARG 9 -0.689 8.406 8.398 78 HH12 ARG 9 1HH2 ARG 9 0.109 8.761 9.894 79 HH22 ARG 9 HH1 ARG 9 2.463 9.213 9.890 80 H PHE 10 H PHE 10 -4.449 8.722 3.194 81 HA PHE 10 HA PHE 10 -5.633 11.169 4.015 82 HB2 PHE 10 1HB PHE 10 -5.390 10.405 1.639 83 HB3 PHE 10 2HB PHE 10 -6.334 8.968 1.981 84 HD1 PHE 10 HD1 PHE 10 -6.469 12.572 1.383 85 HD2 PHE 10 HD2 PHE 10 -8.752 9.089 2.197 86 HE1 PHE 10 HE1 PHE 10 -8.561 13.789 0.719 87 HE2 PHE 10 HE2 PHE 10 -10.845 10.306 1.533 88 HZ PHE 10 HZ PHE 10 -10.724 12.642 0.802 89 H VAL 11 H VAL 11 -6.396 7.697 4.371 90 HA VAL 11 HA VAL 11 -9.082 8.170 5.209 91 HB VAL 11 HB VAL 11 -7.245 5.775 5.355 92 HG11 VAL 11 1HG1 VAL 11 -9.504 4.545 5.640 93 HG12 VAL 11 2HG1 VAL 11 -8.790 5.344 7.061 94 HG13 VAL 11 3HG1 VAL 11 -10.127 6.122 6.180 95 HG21 VAL 11 3HG2 VAL 11 -8.227 6.858 3.117 96 HG22 VAL 11 1HG2 VAL 11 -8.076 5.098 3.336 97 HG23 VAL 11 2HG2 VAL 11 -9.648 5.894 3.587 98 H LYS 12 H LYS 12 -5.950 7.358 6.845 99 HA LYS 12 HA LYS 12 -7.018 7.338 9.427 100 HB2 LYS 12 1HB LYS 12 -4.678 6.592 8.364 101 HB3 LYS 12 2HB LYS 12 -4.184 8.160 8.969 102 HG2 LYS 12 1HG LYS 12 -4.770 7.602 11.231 103 HG3 LYS 12 2HG LYS 12 -5.725 6.220 10.733 104 HD2 LYS 12 1HD LYS 12 -3.486 5.273 9.757 105 HD3 LYS 12 2HD LYS 12 -2.697 6.502 10.726 106 HE2 LYS 12 1HE LYS 12 -3.551 5.582 12.786 107 HE3 LYS 12 2HE LYS 12 -4.722 4.582 11.948 108 HZ1 LYS 12 2HZ LYS 12 -2.092 3.994 11.037 109 HZ3 LYS 12 1HZ LYS 12 -3.174 2.986 11.718 110 H TYR 13 H TYR 13 -6.023 9.947 7.239 111 HA TYR 13 HA TYR 13 -5.931 11.922 9.309 112 HB2 TYR 13 1HB TYR 13 -4.612 12.214 7.273 113 HB3 TYR 13 2HB TYR 13 -5.959 11.756 6.250 114 HD1 TYR 13 HD2 TYR 13 -5.357 14.368 8.891 115 HD2 TYR 13 HD1 TYR 13 -6.783 13.484 4.956 116 HE1 TYR 13 HE2 TYR 13 -5.934 16.819 8.542 117 HE2 TYR 13 HE1 TYR 13 -7.356 15.938 4.620 118 HH TYR 13 HH TYR 13 -7.196 18.204 7.263 119 H ALA 14 H ALA 14 -8.374 10.544 7.127 120 HA ALA 14 HA ALA 14 -10.199 12.693 7.323 121 HB1 ALA 14 3HB ALA 14 -10.780 11.395 5.545 122 HB2 ALA 14 1HB ALA 14 -10.116 9.915 6.277 123 HB3 ALA 14 2HB ALA 14 -11.728 10.499 6.756 124 H VAL 15 H VAL 15 -9.509 9.756 9.255 125 HA VAL 15 HA VAL 15 -11.791 10.332 10.963 126 HB VAL 15 HB VAL 15 -10.152 8.194 11.909 127 HG11 VAL 15 1HG1 VAL 15 -12.177 7.292 12.211 128 HG12 VAL 15 2HG1 VAL 15 -12.851 8.793 11.533 129 HG13 VAL 15 3HG1 VAL 15 -12.560 7.391 10.476 130 HG21 VAL 15 3HG2 VAL 15 -9.111 7.928 9.796 131 HG22 VAL 15 1HG2 VAL 15 -10.404 6.706 9.853 132 HG23 VAL 15 2HG2 VAL 15 -10.636 8.204 8.921 133 HA PRO 16 HA PRO 16 -9.431 12.012 14.184 134 HB2 PRO 16 1HB PRO 16 -10.155 10.702 16.470 135 HB3 PRO 16 2HB PRO 16 -11.145 11.937 15.719 136 HG2 PRO 16 1HG PRO 16 -11.523 9.005 15.720 137 HG3 PRO 16 2HG PRO 16 -12.689 10.261 15.358 138 HD2 PRO 16 1HD PRO 16 -11.325 8.590 13.467 139 HD3 PRO 16 2HD PRO 16 -12.403 9.923 13.102 140 H GLU 17 H GLU 17 -7.871 11.715 16.133 141 HA GLU 17 HA GLU 17 -6.466 9.237 15.919 142 HB2 GLU 17 1HB GLU 17 -4.286 10.288 15.321 143 HB3 GLU 17 2HB GLU 17 -5.463 10.423 14.030 144 HG2 GLU 17 1HG GLU 17 -5.797 12.721 15.733 145 HG3 GLU 17 2HG GLU 17 -4.080 12.542 15.434 146 HE2 GLU 17 HE2 GLU 17 -6.350 13.989 12.616 147 H SER 18 H SER 18 -6.051 8.712 18.017 148 HA SER 18 HA SER 18 -4.497 9.979 19.718 149 HB2 SER 18 1HB SER 18 -5.631 12.006 19.950 150 HB3 SER 18 2HB SER 18 -7.211 11.275 19.745 151 HG SER 18 HG SER 18 -7.122 10.451 21.877 152 H THR 19 H THR 19 -4.584 7.478 19.625 153 HA THR 19 HA THR 19 -6.105 6.576 21.942 154 HB THR 19 HB THR 19 -7.607 6.041 20.086 155 HG1 THR 19 HG1 THR 19 -7.024 4.361 21.728 156 HG21 THR 19 3HG2 THR 19 -5.578 4.260 18.765 157 HG22 THR 19 1HG2 THR 19 -6.948 5.139 18.044 158 HG23 THR 19 2HG2 THR 19 -5.439 6.002 18.426 159 H LEU 20 H LEU 20 -3.733 7.017 22.584 160 HA LEU 20 HA LEU 20 -2.240 4.544 22.040 161 HB2 LEU 20 1HB LEU 20 -0.199 5.937 22.492 162 HB3 LEU 20 2HB LEU 20 -1.027 6.221 20.974 163 HG LEU 20 HG LEU 20 -1.965 8.007 23.092 164 HD11 LEU 20 1HD1 LEU 20 0.198 9.404 22.938 165 HD12 LEU 20 2HD1 LEU 20 0.156 8.019 24.056 166 HD13 LEU 20 3HD1 LEU 20 0.982 7.872 22.486 167 HD21 LEU 20 3HD2 LEU 20 -1.130 8.142 20.233 168 HD22 LEU 20 1HD2 LEU 20 -2.606 8.735 21.033 169 HD23 LEU 20 2HD2 LEU 20 -1.082 9.643 21.189 170 H ARG 21 H ARG 21 -2.861 3.308 23.788 171 HA ARG 21 HA ARG 21 -3.560 4.159 26.221 172 HB2 ARG 21 1HB ARG 21 -2.294 1.655 25.156 173 HB3 ARG 21 2HB ARG 21 -2.251 1.842 26.898 174 HG2 ARG 21 1HG ARG 21 -4.880 2.481 25.636 175 HG3 ARG 21 2HG ARG 21 -4.387 0.804 25.500 176 HD2 ARG 21 1HD ARG 21 -4.934 0.429 27.671 177 HD3 ARG 21 2HD ARG 21 -3.822 1.677 28.198 178 HE ARG 21 HE ARG 21 -6.725 1.962 27.814 179 HH11 ARG 21 2HH2 ARG 21 -3.644 3.675 28.169 180 HH12 ARG 21 1HH2 ARG 21 -4.384 5.154 28.686 181 HH22 ARG 21 HH1 ARG 21 -6.770 5.270 28.871 Start of MODEL 2 1 H1 GLY 1 H GLY 1 5.946 4.516 -7.563 2 HA2 GLY 1 1HA GLY 1 4.138 2.719 -6.254 3 HA3 GLY 1 2HA GLY 1 5.836 2.979 -5.904 4 H PHE 2 H PHE 2 3.908 2.647 -3.844 5 HA PHE 2 HA PHE 2 3.486 3.536 -1.861 6 HB2 PHE 2 1HB PHE 2 5.629 5.047 -2.827 7 HB3 PHE 2 2HB PHE 2 4.425 6.299 -2.595 8 HD1 PHE 2 HD2 PHE 2 6.033 3.461 -0.793 9 HD2 PHE 2 HD1 PHE 2 4.170 7.262 -0.497 10 HE1 PHE 2 HE2 PHE 2 6.594 3.546 1.652 11 HE2 PHE 2 HE1 PHE 2 4.730 7.347 1.947 12 HZ PHE 2 HZ PHE 2 5.936 5.487 2.994 13 H ARG 3 H ARG 3 1.875 3.972 -4.500 14 HA ARG 3 HA ARG 3 0.485 6.386 -3.955 15 HB2 ARG 3 1HB ARG 3 0.033 4.087 -5.912 16 HB3 ARG 3 2HB ARG 3 -1.073 5.442 -5.809 17 HG2 ARG 3 1HG ARG 3 1.818 6.173 -6.028 18 HG3 ARG 3 2HG ARG 3 1.140 5.385 -7.439 19 HD2 ARG 3 1HD ARG 3 0.384 7.459 -8.026 20 HD3 ARG 3 2HD ARG 3 -0.859 7.210 -6.819 21 HE ARG 3 HE ARG 3 1.670 8.278 -5.754 22 HH11 ARG 3 2HH2 ARG 3 -1.530 9.070 -7.054 23 HH12 ARG 3 1HH2 ARG 3 -1.561 10.652 -6.348 24 HH22 ARG 3 HH1 ARG 3 0.305 11.392 -5.040 25 H GLU 4 H GLU 4 0.404 3.147 -2.780 26 HA GLU 4 HA GLU 4 -2.418 3.203 -2.230 27 HB2 GLU 4 1HB GLU 4 -0.223 1.163 -1.696 28 HB3 GLU 4 2HB GLU 4 -1.859 0.952 -1.106 29 HG2 GLU 4 1HG GLU 4 -1.608 1.660 -4.005 30 HG3 GLU 4 2HG GLU 4 -1.006 0.077 -3.556 31 HE2 GLU 4 HE2 GLU 4 -4.908 0.865 -3.475 32 H LYS 5 H LYS 5 0.522 4.292 -0.810 33 HA LYS 5 HA LYS 5 -0.350 3.965 1.914 34 HB2 LYS 5 1HB LYS 5 2.084 5.016 0.523 35 HB3 LYS 5 2HB LYS 5 1.769 5.551 2.162 36 HG2 LYS 5 1HG LYS 5 1.486 2.607 1.631 37 HG3 LYS 5 2HG LYS 5 3.113 3.257 1.592 38 HD2 LYS 5 1HD LYS 5 3.038 3.954 3.858 39 HD3 LYS 5 2HD LYS 5 1.285 3.975 3.900 40 HE2 LYS 5 1HE LYS 5 1.167 1.776 4.496 41 HE3 LYS 5 2HE LYS 5 2.302 1.293 3.251 42 HZ1 LYS 5 2HZ LYS 5 3.685 2.708 5.273 43 HZ3 LYS 5 1HZ LYS 5 3.896 1.161 4.808 44 H HIS 6 H HIS 6 -0.714 6.253 -0.708 45 HA HIS 6 HA HIS 6 -1.129 8.532 0.902 46 HB2 HIS 6 1HB HIS 6 -0.479 8.722 -1.422 47 HB3 HIS 6 2HB HIS 6 -1.919 7.873 -1.947 48 HD1 HIS 6 HD1 HIS 6 -3.647 9.413 -2.855 49 HD2 HIS 6 HD2 HIS 6 -1.388 11.218 0.184 50 HE1 HIS 6 HE1 HIS 6 -4.538 11.793 -2.619 51 H PHE 7 H PHE 7 -3.091 5.760 -0.064 52 HA PHE 7 HA PHE 7 -5.581 7.034 0.511 53 HB2 PHE 7 1HB PHE 7 -4.583 4.711 -0.772 54 HB3 PHE 7 2HB PHE 7 -5.356 4.063 0.661 55 HD1 PHE 7 HD1 PHE 7 -6.228 6.812 -1.722 56 HD2 PHE 7 HD2 PHE 7 -7.431 3.209 0.168 57 HE1 PHE 7 HE1 PHE 7 -8.461 6.961 -2.859 58 HE2 PHE 7 HE2 PHE 7 -9.663 3.357 -0.969 59 HZ PHE 7 HZ PHE 7 -10.151 5.231 -2.469 60 H GLN 8 H GLN 8 -3.191 5.033 2.268 61 HA GLN 8 HA GLN 8 -4.941 4.509 4.419 62 HB2 GLN 8 1HB GLN 8 -2.371 3.650 3.559 63 HB3 GLN 8 2HB GLN 8 -2.122 4.358 5.143 64 HG2 GLN 8 1HG GLN 8 -3.641 2.854 6.198 65 HG3 GLN 8 2HG GLN 8 -4.424 2.433 4.688 66 HE21 GLN 8 1HE2 GLN 8 -4.124 0.306 4.611 67 HE22 GLN 8 2HE2 GLN 8 -2.596 -0.508 4.580 68 H ARG 9 H ARG 9 -2.646 7.081 3.547 69 HA ARG 9 HA ARG 9 -2.560 8.132 6.173 70 HB2 ARG 9 1HB ARG 9 -1.448 8.819 3.488 71 HB3 ARG 9 2HB ARG 9 -1.732 10.202 4.527 72 HG2 ARG 9 1HG ARG 9 -0.392 9.131 6.339 73 HG3 ARG 9 2HG ARG 9 -0.131 7.725 5.327 74 HD2 ARG 9 1HD ARG 9 1.837 9.186 5.190 75 HD3 ARG 9 2HD ARG 9 1.033 9.169 3.633 76 HE ARG 9 HE ARG 9 1.149 11.434 5.529 77 HH11 ARG 9 2HH2 ARG 9 -0.307 10.113 2.582 78 HH12 ARG 9 1HH2 ARG 9 -0.830 11.659 2.000 79 HH22 ARG 9 HH1 ARG 9 -0.369 13.620 3.297 80 H PHE 10 H PHE 10 -4.434 8.664 3.169 81 HA PHE 10 HA PHE 10 -5.602 11.101 4.012 82 HB2 PHE 10 1HB PHE 10 -5.357 10.227 1.633 83 HB3 PHE 10 2HB PHE 10 -6.457 8.918 2.017 84 HD1 PHE 10 HD2 PHE 10 -6.279 12.632 1.875 85 HD2 PHE 10 HD1 PHE 10 -8.747 9.185 1.682 86 HE1 PHE 10 HE2 PHE 10 -8.223 14.062 1.183 87 HE2 PHE 10 HE1 PHE 10 -10.690 10.616 0.990 88 HZ PHE 10 HZ PHE 10 -10.405 13.037 0.749 89 H VAL 11 H VAL 11 -6.369 7.642 4.419 90 HA VAL 11 HA VAL 11 -9.051 8.119 5.257 91 HB VAL 11 HB VAL 11 -7.205 5.735 5.483 92 HG11 VAL 11 1HG1 VAL 11 -8.900 4.452 6.353 93 HG12 VAL 11 2HG1 VAL 11 -9.279 6.016 7.115 94 HG13 VAL 11 3HG1 VAL 11 -10.183 5.483 5.677 95 HG21 VAL 11 3HG2 VAL 11 -9.550 5.681 3.676 96 HG22 VAL 11 1HG2 VAL 11 -8.254 6.810 3.212 97 HG23 VAL 11 2HG2 VAL 11 -7.892 5.081 3.430 98 H LYS 12 H LYS 12 -5.904 7.396 6.900 99 HA LYS 12 HA LYS 12 -6.958 7.408 9.487 100 HB2 LYS 12 1HB LYS 12 -4.193 7.798 8.343 101 HB3 LYS 12 2HB LYS 12 -4.490 7.919 10.065 102 HG2 LYS 12 1HG LYS 12 -5.779 5.602 9.684 103 HG3 LYS 12 2HG LYS 12 -4.766 5.512 8.257 104 HD2 LYS 12 1HD LYS 12 -2.768 6.029 9.838 105 HD3 LYS 12 2HD LYS 12 -3.870 5.704 11.161 106 HE2 LYS 12 1HE LYS 12 -3.283 3.515 10.918 107 HE3 LYS 12 2HE LYS 12 -4.310 3.514 9.497 108 HZ1 LYS 12 2HZ LYS 12 -1.817 4.602 8.780 109 HZ3 LYS 12 1HZ LYS 12 -2.483 3.213 8.251 110 H TYR 13 H TYR 13 -6.039 9.992 7.237 111 HA TYR 13 HA TYR 13 -5.987 12.012 9.268 112 HB2 TYR 13 1HB TYR 13 -5.788 11.653 6.270 113 HB3 TYR 13 2HB TYR 13 -6.324 13.238 6.793 114 HD1 TYR 13 HD2 TYR 13 -4.695 13.531 9.310 115 HD2 TYR 13 HD1 TYR 13 -3.634 12.089 5.424 116 HE1 TYR 13 HE2 TYR 13 -2.279 14.212 9.710 117 HE2 TYR 13 HE1 TYR 13 -1.221 12.775 5.837 118 HH TYR 13 HH TYR 13 -0.338 14.682 8.605 119 H ALA 14 H ALA 14 -8.398 10.529 7.120 120 HA ALA 14 HA ALA 14 -10.272 12.640 7.267 121 HB1 ALA 14 3HB ALA 14 -10.413 11.062 5.471 122 HB2 ALA 14 1HB ALA 14 -10.446 9.683 6.594 123 HB3 ALA 14 2HB ALA 14 -11.841 10.783 6.497 124 H VAL 15 H VAL 15 -9.511 9.767 9.269 125 HA VAL 15 HA VAL 15 -11.806 10.328 10.964 126 HB VAL 15 HB VAL 15 -10.115 8.255 11.960 127 HG11 VAL 15 1HG1 VAL 15 -12.503 7.358 10.548 128 HG12 VAL 15 2HG1 VAL 15 -12.117 7.310 12.285 129 HG13 VAL 15 3HG1 VAL 15 -12.828 8.778 11.572 130 HG21 VAL 15 3HG2 VAL 15 -10.330 6.711 9.941 131 HG22 VAL 15 1HG2 VAL 15 -10.599 8.180 8.972 132 HG23 VAL 15 2HG2 VAL 15 -9.068 7.964 9.854 133 HA PRO 16 HA PRO 16 -9.486 12.142 14.142 134 HB2 PRO 16 1HB PRO 16 -10.177 10.869 16.460 135 HB3 PRO 16 2HB PRO 16 -11.199 12.061 15.680 136 HG2 PRO 16 1HG PRO 16 -11.503 9.121 15.751 137 HG3 PRO 16 2HG PRO 16 -12.701 10.341 15.361 138 HD2 PRO 16 1HD PRO 16 -11.297 8.658 13.509 139 HD3 PRO 16 2HD PRO 16 -12.407 9.955 13.113 140 H GLU 17 H GLU 17 -7.405 11.705 13.300 141 HA GLU 17 HA GLU 17 -5.857 10.378 15.237 142 HB2 GLU 17 1HB GLU 17 -6.456 8.956 12.638 143 HB3 GLU 17 2HB GLU 17 -4.880 8.756 13.377 144 HG2 GLU 17 1HG GLU 17 -6.413 8.349 15.582 145 HG3 GLU 17 2HG GLU 17 -7.572 7.855 14.363 146 HE2 GLU 17 HE2 GLU 17 -7.125 5.735 15.424 147 H SER 18 H SER 18 -3.961 11.512 15.310 148 HA SER 18 HA SER 18 -2.242 11.980 13.367 149 HB2 SER 18 1HB SER 18 -3.543 13.223 11.888 150 HB3 SER 18 2HB SER 18 -4.507 13.943 13.162 151 HG SER 18 HG SER 18 -2.959 15.419 12.074 152 H THR 19 H THR 19 -1.493 11.552 15.721 153 HA THR 19 HA THR 19 -0.774 14.139 16.894 154 HB THR 19 HB THR 19 -2.701 13.407 18.205 155 HG1 THR 19 HG1 THR 19 -0.560 14.035 19.246 156 HG21 THR 19 3HG2 THR 19 -1.936 11.041 19.472 157 HG22 THR 19 1HG2 THR 19 -3.167 11.154 18.191 158 HG23 THR 19 2HG2 THR 19 -1.488 10.730 17.777 159 H LEU 20 H LEU 20 1.099 13.387 15.419 160 HA LEU 20 HA LEU 20 2.777 11.543 16.972 161 HB2 LEU 20 1HB LEU 20 3.914 10.993 14.966 162 HB3 LEU 20 2HB LEU 20 2.192 10.804 14.698 163 HG LEU 20 HG LEU 20 2.875 13.450 13.895 164 HD11 LEU 20 1HD1 LEU 20 4.442 12.525 11.943 165 HD12 LEU 20 2HD1 LEU 20 5.089 13.178 13.467 166 HD13 LEU 20 3HD1 LEU 20 4.950 11.418 13.241 167 HD21 LEU 20 3HD2 LEU 20 1.169 12.699 12.647 168 HD22 LEU 20 1HD2 LEU 20 2.449 12.084 11.574 169 HD23 LEU 20 2HD2 LEU 20 1.690 11.001 12.766 170 H ARG 21 H ARG 21 3.098 13.468 18.434 171 HA ARG 21 HA ARG 21 4.090 15.324 19.036 172 HB2 ARG 21 1HB ARG 21 6.120 13.475 17.901 173 HB3 ARG 21 2HB ARG 21 6.692 15.128 18.029 174 HG2 ARG 21 1HG ARG 21 5.259 14.485 20.458 175 HG3 ARG 21 2HG ARG 21 6.386 13.183 20.132 176 HD2 ARG 21 1HD ARG 21 7.983 14.516 21.066 177 HD3 ARG 21 2HD ARG 21 7.926 15.448 19.582 178 HE ARG 21 HE ARG 21 5.807 16.427 21.144 179 HH11 ARG 21 2HH2 ARG 21 9.325 16.177 21.488 180 HH12 ARG 21 1HH2 ARG 21 9.449 17.574 22.504 181 HH22 ARG 21 HH1 ARG 21 7.464 18.790 23.077 Start of MODEL 3 1 H1 GLY 1 H GLY 1 4.849 -0.440 -2.079 2 HA2 GLY 1 1HA GLY 1 3.992 0.716 -3.890 3 HA3 GLY 1 2HA GLY 1 2.375 0.609 -3.223 4 H PHE 2 H PHE 2 3.702 3.020 -4.254 5 HA PHE 2 HA PHE 2 4.070 4.539 -1.777 6 HB2 PHE 2 1HB PHE 2 5.190 4.481 -4.522 7 HB3 PHE 2 2HB PHE 2 4.639 6.093 -4.109 8 HD1 PHE 2 HD2 PHE 2 5.570 7.202 -2.041 9 HD2 PHE 2 HD1 PHE 2 7.205 3.625 -3.636 10 HE1 PHE 2 HE2 PHE 2 7.694 7.603 -0.764 11 HE2 PHE 2 HE1 PHE 2 9.329 4.025 -2.359 12 HZ PHE 2 HZ PHE 2 9.547 6.010 -0.938 13 H ARG 3 H ARG 3 1.738 3.760 -4.121 14 HA ARG 3 HA ARG 3 0.513 6.380 -3.865 15 HB2 ARG 3 1HB ARG 3 0.040 4.088 -5.828 16 HB3 ARG 3 2HB ARG 3 -1.015 5.483 -5.742 17 HG2 ARG 3 1HG ARG 3 1.997 5.724 -6.166 18 HG3 ARG 3 2HG ARG 3 0.863 5.593 -7.496 19 HD2 ARG 3 1HD ARG 3 -0.303 7.650 -6.759 20 HD3 ARG 3 2HD ARG 3 0.719 7.756 -5.340 21 HE ARG 3 HE ARG 3 2.531 8.486 -6.691 22 HH11 ARG 3 2HH2 ARG 3 -0.230 7.553 -8.707 23 HH12 ARG 3 1HH2 ARG 3 0.417 8.273 -10.142 24 HH22 ARG 3 HH1 ARG 3 2.543 9.375 -10.049 25 H GLU 4 H GLU 4 0.433 3.118 -2.735 26 HA GLU 4 HA GLU 4 -2.389 3.175 -2.181 27 HB2 GLU 4 1HB GLU 4 -0.246 1.143 -2.249 28 HB3 GLU 4 2HB GLU 4 -1.328 0.943 -0.885 29 HG2 GLU 4 1HG GLU 4 -2.712 -0.128 -2.345 30 HG3 GLU 4 2HG GLU 4 -3.119 1.469 -2.939 31 HE2 GLU 4 HE2 GLU 4 -2.870 -0.292 -5.452 32 H LYS 5 H LYS 5 0.426 4.443 -0.808 33 HA LYS 5 HA LYS 5 -0.397 3.995 1.937 34 HB2 LYS 5 1HB LYS 5 2.060 4.836 0.537 35 HB3 LYS 5 2HB LYS 5 1.747 5.705 2.026 36 HG2 LYS 5 1HG LYS 5 1.186 2.872 2.418 37 HG3 LYS 5 2HG LYS 5 2.790 3.061 1.739 38 HD2 LYS 5 1HD LYS 5 3.258 4.817 3.535 39 HD3 LYS 5 2HD LYS 5 1.717 4.404 4.261 40 HE2 LYS 5 1HE LYS 5 2.478 2.376 5.066 41 HE3 LYS 5 2HE LYS 5 3.487 2.073 3.665 42 HZ1 LYS 5 2HZ LYS 5 5.201 2.735 4.938 43 HZ3 LYS 5 1HZ LYS 5 4.234 3.246 6.145 44 H HIS 6 H HIS 6 -0.750 6.307 -0.666 45 HA HIS 6 HA HIS 6 -1.167 8.573 0.962 46 HB2 HIS 6 1HB HIS 6 -1.239 7.876 -1.864 47 HB3 HIS 6 2HB HIS 6 -2.553 8.956 -1.440 48 HD1 HIS 6 HD1 HIS 6 -1.945 11.378 -0.691 49 HD2 HIS 6 HD2 HIS 6 1.366 8.988 -1.650 50 HE1 HIS 6 HE1 HIS 6 0.050 12.959 -0.869 51 H PHE 7 H PHE 7 -3.121 5.800 -0.005 52 HA PHE 7 HA PHE 7 -5.612 7.078 0.574 53 HB2 PHE 7 1HB PHE 7 -5.631 5.260 -1.013 54 HB3 PHE 7 2HB PHE 7 -4.524 4.299 -0.053 55 HD1 PHE 7 HD2 PHE 7 -5.336 2.983 1.836 56 HD2 PHE 7 HD1 PHE 7 -8.010 5.266 -0.541 57 HE1 PHE 7 HE2 PHE 7 -7.276 1.718 2.803 58 HE2 PHE 7 HE1 PHE 7 -9.949 4.000 0.425 59 HZ PHE 7 HZ PHE 7 -9.560 2.241 2.086 60 H GLN 8 H GLN 8 -3.188 5.137 2.319 61 HA GLN 8 HA GLN 8 -4.949 4.549 4.459 62 HB2 GLN 8 1HB GLN 8 -2.472 3.600 3.573 63 HB3 GLN 8 2HB GLN 8 -2.063 4.430 5.061 64 HG2 GLN 8 1HG GLN 8 -2.603 2.190 5.717 65 HG3 GLN 8 2HG GLN 8 -3.991 3.154 6.181 66 HE21 GLN 8 1HE2 GLN 8 -2.860 0.509 4.427 67 HE22 GLN 8 2HE2 GLN 8 -4.296 0.087 3.556 68 H ARG 9 H ARG 9 -2.674 7.139 3.602 69 HA ARG 9 HA ARG 9 -2.605 8.161 6.249 70 HB2 ARG 9 1HB ARG 9 -1.201 8.597 3.766 71 HB3 ARG 9 2HB ARG 9 -1.838 10.146 4.280 72 HG2 ARG 9 1HG ARG 9 -0.081 10.289 5.710 73 HG3 ARG 9 2HG ARG 9 -0.845 9.033 6.662 74 HD2 ARG 9 1HD ARG 9 0.412 7.285 5.556 75 HD3 ARG 9 2HD ARG 9 0.942 8.368 4.284 76 HE ARG 9 HE ARG 9 1.754 9.155 7.011 77 HH11 ARG 9 2HH2 ARG 9 2.664 7.460 4.035 78 HH12 ARG 9 1HH2 ARG 9 4.363 7.527 4.369 79 HH22 ARG 9 HH1 ARG 9 5.121 8.579 6.383 80 H PHE 10 H PHE 10 -4.438 8.695 3.229 81 HA PHE 10 HA PHE 10 -5.591 11.152 4.065 82 HB2 PHE 10 1HB PHE 10 -5.461 10.647 1.697 83 HB3 PHE 10 2HB PHE 10 -6.040 9.009 1.934 84 HD1 PHE 10 HD1 PHE 10 -7.096 12.558 1.954 85 HD2 PHE 10 HD2 PHE 10 -8.340 8.504 1.787 86 HE1 PHE 10 HE1 PHE 10 -9.423 13.296 1.372 87 HE2 PHE 10 HE2 PHE 10 -10.667 9.242 1.206 88 HZ PHE 10 HZ PHE 10 -11.181 11.630 1.005 89 H VAL 11 H VAL 11 -6.417 7.689 4.363 90 HA VAL 11 HA VAL 11 -9.105 8.197 5.171 91 HB VAL 11 HB VAL 11 -7.308 5.771 5.300 92 HG11 VAL 11 1HG1 VAL 11 -9.742 6.240 6.703 93 HG12 VAL 11 2HG1 VAL 11 -10.090 5.089 5.391 94 HG13 VAL 11 3HG1 VAL 11 -8.810 4.729 6.575 95 HG21 VAL 11 3HG2 VAL 11 -8.213 6.871 3.065 96 HG22 VAL 11 1HG2 VAL 11 -8.189 5.105 3.284 97 HG23 VAL 11 2HG2 VAL 11 -9.704 6.010 3.517 98 H LYS 12 H LYS 12 -6.012 7.305 6.839 99 HA LYS 12 HA LYS 12 -7.117 7.272 9.406 100 HB2 LYS 12 1HB LYS 12 -5.074 6.176 9.155 101 HB3 LYS 12 2HB LYS 12 -4.338 7.505 8.281 102 HG2 LYS 12 1HG LYS 12 -4.503 8.901 10.408 103 HG3 LYS 12 2HG LYS 12 -5.062 7.469 11.248 104 HD2 LYS 12 1HD LYS 12 -2.958 6.280 10.687 105 HD3 LYS 12 2HD LYS 12 -2.404 7.656 9.753 106 HE2 LYS 12 1HE LYS 12 -1.772 8.832 11.619 107 HE3 LYS 12 2HE LYS 12 -3.210 8.379 12.512 108 HZ1 LYS 12 2HZ LYS 12 -1.714 7.107 13.639 109 HZ3 LYS 12 1HZ LYS 12 -0.636 7.035 12.420 110 H TYR 13 H TYR 13 -6.038 9.889 7.267 111 HA TYR 13 HA TYR 13 -5.936 11.836 9.363 112 HB2 TYR 13 1HB TYR 13 -4.590 12.087 7.324 113 HB3 TYR 13 2HB TYR 13 -5.965 11.739 6.296 114 HD1 TYR 13 HD2 TYR 13 -4.575 14.294 8.629 115 HD2 TYR 13 HD1 TYR 13 -7.330 13.481 5.459 116 HE1 TYR 13 HE2 TYR 13 -5.021 16.783 8.369 117 HE2 TYR 13 HE1 TYR 13 -7.768 15.974 5.210 118 HH TYR 13 HH TYR 13 -6.574 18.064 5.682 119 H ALA 14 H ALA 14 -8.378 10.535 7.133 120 HA ALA 14 HA ALA 14 -10.163 12.717 7.337 121 HB1 ALA 14 3HB ALA 14 -11.478 10.186 6.847 122 HB2 ALA 14 1HB ALA 14 -11.170 11.528 5.719 123 HB3 ALA 14 2HB ALA 14 -9.948 10.253 5.942 124 H VAL 15 H VAL 15 -9.555 9.738 9.235 125 HA VAL 15 HA VAL 15 -11.846 10.335 10.923 126 HB VAL 15 HB VAL 15 -10.262 8.151 11.858 127 HG11 VAL 15 1HG1 VAL 15 -12.307 7.285 12.121 128 HG12 VAL 15 2HG1 VAL 15 -12.944 8.809 11.457 129 HG13 VAL 15 3HG1 VAL 15 -12.667 7.417 10.383 130 HG21 VAL 15 3HG2 VAL 15 -10.708 8.214 8.863 131 HG22 VAL 15 1HG2 VAL 15 -9.200 7.895 9.753 132 HG23 VAL 15 2HG2 VAL 15 -10.517 6.698 9.777 133 HA PRO 16 HA PRO 16 -9.494 11.920 14.196 134 HB2 PRO 16 1HB PRO 16 -10.271 10.591 16.455 135 HB3 PRO 16 2HB PRO 16 -11.228 11.856 15.710 136 HG2 PRO 16 1HG PRO 16 -11.663 8.933 15.663 137 HG3 PRO 16 2HG PRO 16 -12.800 10.218 15.304 138 HD2 PRO 16 1HD PRO 16 -11.446 8.547 13.407 139 HD3 PRO 16 2HD PRO 16 -12.492 9.906 13.048 140 H GLU 17 H GLU 17 -9.478 8.757 15.698 141 HA GLU 17 HA GLU 17 -6.843 8.242 14.817 142 HB2 GLU 17 1HB GLU 17 -5.619 8.534 16.842 143 HB3 GLU 17 2HB GLU 17 -6.532 10.016 16.640 144 HG2 GLU 17 1HG GLU 17 -8.348 8.956 18.137 145 HG3 GLU 17 2HG GLU 17 -7.198 7.681 18.486 146 HE2 GLU 17 HE2 GLU 17 -7.113 11.325 19.879 147 H SER 18 H SER 18 -6.832 6.052 14.575 148 HA SER 18 HA SER 18 -7.315 4.291 16.590 149 HB2 SER 18 1HB SER 18 -9.765 5.314 15.848 150 HB3 SER 18 2HB SER 18 -9.667 3.910 14.806 151 HG SER 18 HG SER 18 -10.213 4.017 17.480 152 H THR 19 H THR 19 -5.279 4.121 15.056 153 HA THR 19 HA THR 19 -5.715 1.825 13.394 154 HB THR 19 HB THR 19 -6.338 3.773 11.888 155 HG1 THR 19 HG1 THR 19 -5.281 1.765 11.131 156 HG21 THR 19 3HG2 THR 19 -4.306 5.182 13.032 157 HG22 THR 19 1HG2 THR 19 -3.411 4.442 11.681 158 HG23 THR 19 2HG2 THR 19 -4.829 5.469 11.354 159 H LEU 20 H LEU 20 -4.416 1.262 15.399 160 HA LEU 20 HA LEU 20 -1.595 1.613 14.695 161 HB2 LEU 20 1HB LEU 20 -1.029 1.842 17.055 162 HB3 LEU 20 2HB LEU 20 -2.003 3.172 16.463 163 HG LEU 20 HG LEU 20 -3.628 1.049 17.657 164 HD11 LEU 20 1HD1 LEU 20 -2.269 0.537 19.361 165 HD12 LEU 20 2HD1 LEU 20 -1.221 1.950 19.088 166 HD13 LEU 20 3HD1 LEU 20 -2.737 2.130 20.004 167 HD21 LEU 20 3HD2 LEU 20 -4.841 2.818 18.546 168 HD22 LEU 20 1HD2 LEU 20 -3.431 3.903 18.587 169 HD23 LEU 20 2HD2 LEU 20 -4.197 3.497 17.033 170 H ARG 21 H ARG 21 -1.114 -0.394 13.930 171 HA ARG 21 HA ARG 21 -1.161 -2.573 13.731 172 HB2 ARG 21 1HB ARG 21 -0.223 -1.959 16.520 173 HB3 ARG 21 2HB ARG 21 -0.529 -3.648 16.169 174 HG2 ARG 21 1HG ARG 21 1.085 -3.697 14.394 175 HG3 ARG 21 2HG ARG 21 1.142 -1.949 14.281 176 HD2 ARG 21 1HD ARG 21 2.810 -1.854 15.820 177 HD3 ARG 21 2HD ARG 21 1.834 -2.716 16.992 178 HE ARG 21 HE ARG 21 2.968 -4.696 16.456 179 HH11 ARG 21 2HH2 ARG 21 3.568 -2.307 13.910 180 HH12 ARG 21 1HH2 ARG 21 4.760 -3.276 13.110 181 HH22 ARG 21 HH1 ARG 21 5.317 -5.429 14.004 Start of MODEL 4 1 H1 GLY 1 H GLY 1 0.737 0.088 -1.930 2 HA2 GLY 1 1HA GLY 1 2.366 1.473 -1.240 3 HA3 GLY 1 2HA GLY 1 3.531 0.309 -1.839 4 H PHE 2 H PHE 2 3.886 3.164 -1.981 5 HA PHE 2 HA PHE 2 4.721 4.608 -3.435 6 HB2 PHE 2 1HB PHE 2 4.862 2.134 -4.764 7 HB3 PHE 2 2HB PHE 2 3.921 3.088 -5.893 8 HD1 PHE 2 HD1 PHE 2 7.060 3.308 -3.885 9 HD2 PHE 2 HD2 PHE 2 5.037 4.366 -7.462 10 HE1 PHE 2 HE1 PHE 2 9.170 4.338 -4.772 11 HE2 PHE 2 HE2 PHE 2 7.148 5.397 -8.350 12 HZ PHE 2 HZ PHE 2 9.188 5.370 -6.994 13 H ARG 3 H ARG 3 1.708 4.137 -2.779 14 HA ARG 3 HA ARG 3 0.743 6.392 -3.859 15 HB2 ARG 3 1HB ARG 3 0.896 4.444 -5.924 16 HB3 ARG 3 2HB ARG 3 -0.799 4.496 -5.486 17 HG2 ARG 3 1HG ARG 3 -1.051 6.733 -6.129 18 HG3 ARG 3 2HG ARG 3 0.627 7.130 -5.812 19 HD2 ARG 3 1HD ARG 3 1.324 6.477 -7.913 20 HD3 ARG 3 2HD ARG 3 0.231 5.108 -7.969 21 HE ARG 3 HE ARG 3 -1.442 7.346 -8.108 22 HH11 ARG 3 2HH2 ARG 3 1.267 6.105 -10.024 23 HH12 ARG 3 1HH2 ARG 3 0.703 6.806 -11.504 24 HH22 ARG 3 HH1 ARG 3 -1.330 8.075 -11.502 25 H GLU 4 H GLU 4 0.189 3.013 -2.896 26 HA GLU 4 HA GLU 4 -2.521 3.396 -2.209 27 HB2 GLU 4 1HB GLU 4 -1.031 1.199 -2.677 28 HB3 GLU 4 2HB GLU 4 -0.873 1.228 -0.932 29 HG2 GLU 4 1HG GLU 4 -3.484 1.531 -0.914 30 HG3 GLU 4 2HG GLU 4 -3.415 0.998 -2.582 31 HE2 GLU 4 HE2 GLU 4 -2.292 -1.056 -2.877 32 H LYS 5 H LYS 5 0.524 4.207 -0.740 33 HA LYS 5 HA LYS 5 -0.321 4.060 1.963 34 HB2 LYS 5 1HB LYS 5 2.057 4.903 0.453 35 HB3 LYS 5 2HB LYS 5 1.763 5.867 1.887 36 HG2 LYS 5 1HG LYS 5 1.383 2.950 2.311 37 HG3 LYS 5 2HG LYS 5 3.019 3.388 1.858 38 HD2 LYS 5 1HD LYS 5 3.196 3.707 4.146 39 HD3 LYS 5 2HD LYS 5 2.649 5.312 3.700 40 HE2 LYS 5 1HE LYS 5 0.595 5.032 4.691 41 HE3 LYS 5 2HE LYS 5 0.432 3.380 4.126 42 HZ1 LYS 5 2HZ LYS 5 0.912 2.821 6.243 43 HZ3 LYS 5 1HZ LYS 5 1.435 4.310 6.644 44 H HIS 6 H HIS 6 -0.869 6.268 -0.690 45 HA HIS 6 HA HIS 6 -1.310 8.566 0.890 46 HB2 HIS 6 1HB HIS 6 -2.201 7.845 -1.915 47 HB3 HIS 6 2HB HIS 6 -2.402 9.428 -1.190 48 HD1 HIS 6 HD1 HIS 6 -0.701 9.106 -3.742 49 HD2 HIS 6 HD2 HIS 6 0.873 8.999 0.144 50 HE1 HIS 6 HE1 HIS 6 1.767 9.715 -3.953 51 H PHE 7 H PHE 7 -3.157 5.679 0.128 52 HA PHE 7 HA PHE 7 -5.687 6.889 0.738 53 HB2 PHE 7 1HB PHE 7 -5.474 5.007 -0.865 54 HB3 PHE 7 2HB PHE 7 -4.603 4.045 0.313 55 HD1 PHE 7 HD1 PHE 7 -7.919 5.571 -0.369 56 HD2 PHE 7 HD2 PHE 7 -5.756 2.599 1.753 57 HE1 PHE 7 HE1 PHE 7 -10.079 4.530 0.377 58 HE2 PHE 7 HE2 PHE 7 -7.915 1.559 2.498 59 HZ PHE 7 HZ PHE 7 -10.051 2.536 1.802 60 H GLN 8 H GLN 8 -3.108 5.131 2.436 61 HA GLN 8 HA GLN 8 -4.770 4.485 4.644 62 HB2 GLN 8 1HB GLN 8 -2.562 3.332 3.785 63 HB3 GLN 8 2HB GLN 8 -1.742 4.554 4.736 64 HG2 GLN 8 1HG GLN 8 -2.998 3.843 6.766 65 HG3 GLN 8 2HG GLN 8 -3.871 2.650 5.824 66 HE21 GLN 8 1HE2 GLN 8 -2.764 1.525 7.788 67 HE22 GLN 8 2HE2 GLN 8 -1.269 0.719 7.446 68 H ARG 9 H ARG 9 -2.584 7.136 3.691 69 HA ARG 9 HA ARG 9 -2.561 8.225 6.316 70 HB2 ARG 9 1HB ARG 9 -1.279 10.075 5.278 71 HB3 ARG 9 2HB ARG 9 -0.642 8.530 4.753 72 HG2 ARG 9 1HG ARG 9 -0.794 9.619 2.699 73 HG3 ARG 9 2HG ARG 9 -2.358 8.828 2.738 74 HD2 ARG 9 1HD ARG 9 -3.459 10.820 2.777 75 HD3 ARG 9 2HD ARG 9 -2.503 11.397 4.128 76 HE ARG 9 HE ARG 9 -2.101 12.062 1.344 77 HH11 ARG 9 2HH2 ARG 9 -0.314 11.494 4.350 78 HH12 ARG 9 1HH2 ARG 9 1.031 12.480 3.883 79 HH22 ARG 9 HH1 ARG 9 1.001 13.570 1.748 80 H PHE 10 H PHE 10 -4.376 8.611 3.271 81 HA PHE 10 HA PHE 10 -5.571 11.085 3.993 82 HB2 PHE 10 1HB PHE 10 -5.423 10.482 1.650 83 HB3 PHE 10 2HB PHE 10 -5.971 8.846 1.953 84 HD1 PHE 10 HD2 PHE 10 -7.185 12.368 2.152 85 HD2 PHE 10 HD1 PHE 10 -8.170 8.295 1.486 86 HE1 PHE 10 HE2 PHE 10 -9.523 13.035 1.528 87 HE2 PHE 10 HE1 PHE 10 -10.508 8.962 0.862 88 HZ PHE 10 HZ PHE 10 -11.157 11.325 0.891 89 H VAL 11 H VAL 11 -6.364 7.621 4.404 90 HA VAL 11 HA VAL 11 -9.054 8.141 5.205 91 HB VAL 11 HB VAL 11 -7.245 5.727 5.352 92 HG11 VAL 11 1HG1 VAL 11 -9.088 5.861 7.144 93 HG12 VAL 11 2HG1 VAL 11 -10.234 5.670 5.797 94 HG13 VAL 11 3HG1 VAL 11 -9.028 4.403 6.126 95 HG21 VAL 11 3HG2 VAL 11 -9.692 5.815 3.656 96 HG22 VAL 11 1HG2 VAL 11 -8.316 6.820 3.142 97 HG23 VAL 11 2HG2 VAL 11 -8.107 5.064 3.351 98 H LYS 12 H LYS 12 -5.954 7.289 6.881 99 HA LYS 12 HA LYS 12 -7.045 7.308 9.451 100 HB2 LYS 12 1HB LYS 12 -4.316 7.398 8.251 101 HB3 LYS 12 2HB LYS 12 -4.468 7.890 9.925 102 HG2 LYS 12 1HG LYS 12 -5.937 5.673 10.137 103 HG3 LYS 12 2HG LYS 12 -5.089 5.203 8.678 104 HD2 LYS 12 1HD LYS 12 -3.564 6.240 11.096 105 HD3 LYS 12 2HD LYS 12 -4.043 4.557 10.992 106 HE2 LYS 12 1HE LYS 12 -2.108 4.235 9.829 107 HE3 LYS 12 2HE LYS 12 -2.931 4.985 8.476 108 HZ1 LYS 12 2HZ LYS 12 -2.105 7.174 9.435 109 HZ3 LYS 12 1HZ LYS 12 -0.949 6.215 8.808 110 H TYR 13 H TYR 13 -5.996 9.887 7.252 111 HA TYR 13 HA TYR 13 -5.904 11.876 9.311 112 HB2 TYR 13 1HB TYR 13 -4.547 12.144 7.301 113 HB3 TYR 13 2HB TYR 13 -5.873 11.680 6.254 114 HD1 TYR 13 HD2 TYR 13 -7.880 13.303 6.077 115 HD2 TYR 13 HD1 TYR 13 -4.091 14.415 7.721 116 HE1 TYR 13 HE2 TYR 13 -8.428 15.756 5.695 117 HE2 TYR 13 HE1 TYR 13 -4.650 16.865 7.334 118 HH TYR 13 HH TYR 13 -6.032 18.268 6.405 119 H ALA 14 H ALA 14 -8.329 10.517 7.096 120 HA ALA 14 HA ALA 14 -10.125 12.691 7.240 121 HB1 ALA 14 3HB ALA 14 -10.856 9.789 6.760 122 HB2 ALA 14 1HB ALA 14 -11.604 11.253 6.077 123 HB3 ALA 14 2HB ALA 14 -9.983 10.749 5.542 124 H VAL 15 H VAL 15 -9.505 9.774 9.224 125 HA VAL 15 HA VAL 15 -11.807 10.401 10.886 126 HB VAL 15 HB VAL 15 -10.210 8.258 11.887 127 HG11 VAL 15 1HG1 VAL 15 -12.896 8.884 11.459 128 HG12 VAL 15 2HG1 VAL 15 -12.605 7.462 10.427 129 HG13 VAL 15 3HG1 VAL 15 -12.250 7.384 12.169 130 HG21 VAL 15 3HG2 VAL 15 -10.446 6.742 9.850 131 HG22 VAL 15 1HG2 VAL 15 -10.646 8.230 8.892 132 HG23 VAL 15 2HG2 VAL 15 -9.139 7.950 9.796 133 HA PRO 16 HA PRO 16 -9.480 12.097 14.121 134 HB2 PRO 16 1HB PRO 16 -10.257 10.827 16.414 135 HB3 PRO 16 2HB PRO 16 -11.219 12.063 15.629 136 HG2 PRO 16 1HG PRO 16 -11.632 9.137 15.663 137 HG3 PRO 16 2HG PRO 16 -12.778 10.402 15.265 138 HD2 PRO 16 1HD PRO 16 -11.404 8.688 13.421 139 HD3 PRO 16 2HD PRO 16 -12.458 10.029 13.019 140 H GLU 17 H GLU 17 -8.177 11.529 16.371 141 HA GLU 17 HA GLU 17 -6.642 9.164 15.880 142 HB2 GLU 17 1HB GLU 17 -5.424 11.944 15.642 143 HB3 GLU 17 2HB GLU 17 -4.457 10.515 15.950 144 HG2 GLU 17 1HG GLU 17 -5.343 9.467 13.852 145 HG3 GLU 17 2HG GLU 17 -6.304 10.901 13.544 146 HE2 GLU 17 HE2 GLU 17 -2.918 10.872 11.947 147 H SER 18 H SER 18 -6.492 8.235 17.870 148 HA SER 18 HA SER 18 -5.229 9.156 19.983 149 HB2 SER 18 1HB SER 18 -6.455 11.075 20.472 150 HB3 SER 18 2HB SER 18 -7.961 10.400 19.882 151 HG SER 18 HG SER 18 -8.311 10.267 22.026 152 H THR 19 H THR 19 -5.202 6.723 19.391 153 HA THR 19 HA THR 19 -5.939 4.601 19.633 154 HB THR 19 HB THR 19 -5.751 3.992 21.951 155 HG1 THR 19 HG1 THR 19 -6.562 6.757 22.481 156 HG21 THR 19 3HG2 THR 19 -4.021 5.410 22.878 157 HG22 THR 19 1HG2 THR 19 -3.792 5.467 21.114 158 HG23 THR 19 2HG2 THR 19 -4.592 6.818 21.952 159 H LEU 20 H LEU 20 -7.823 4.905 18.215 160 HA LEU 20 HA LEU 20 -10.006 4.919 17.768 161 HB2 LEU 20 1HB LEU 20 -10.011 3.027 20.125 162 HB3 LEU 20 2HB LEU 20 -11.253 3.135 18.894 163 HG LEU 20 HG LEU 20 -8.477 2.630 17.943 164 HD11 LEU 20 1HD1 LEU 20 -8.128 0.962 19.396 165 HD12 LEU 20 2HD1 LEU 20 -9.835 0.906 19.898 166 HD13 LEU 20 3HD1 LEU 20 -9.316 0.068 18.416 167 HD21 LEU 20 3HD2 LEU 20 -11.237 1.657 17.178 168 HD22 LEU 20 1HD2 LEU 20 -10.179 2.778 16.288 169 HD23 LEU 20 2HD2 LEU 20 -9.736 1.060 16.433 170 H ARG 21 H ARG 21 -10.542 7.108 18.163 171 HA ARG 21 HA ARG 21 -11.351 8.828 19.233 172 HB2 ARG 21 1HB ARG 21 -13.294 6.638 20.109 173 HB3 ARG 21 2HB ARG 21 -13.611 8.339 20.381 174 HG2 ARG 21 1HG ARG 21 -14.034 8.767 18.151 175 HG3 ARG 21 2HG ARG 21 -12.809 7.646 17.590 176 HD2 ARG 21 1HD ARG 21 -14.607 5.890 18.722 177 HD3 ARG 21 2HD ARG 21 -15.695 7.156 18.189 178 HE ARG 21 HE ARG 21 -14.155 6.826 15.962 179 HH11 ARG 21 2HH2 ARG 21 -15.767 4.450 18.038 180 HH12 ARG 21 1HH2 ARG 21 -15.989 3.300 16.761 181 HH22 ARG 21 HH1 ARG 21 -15.205 3.827 14.559 Start of MODEL 5 1 H1 GLY 1 H GLY 1 4.667 -1.000 -1.079 2 HA2 GLY 1 1HA GLY 1 3.137 0.503 -1.835 3 HA3 GLY 1 2HA GLY 1 3.322 1.127 -0.208 4 H PHE 2 H PHE 2 2.552 2.905 -2.163 5 HA PHE 2 HA PHE 2 4.385 4.934 -1.927 6 HB2 PHE 2 1HB PHE 2 5.172 2.982 -3.843 7 HB3 PHE 2 2HB PHE 2 4.433 4.235 -4.820 8 HD1 PHE 2 HD2 PHE 2 5.279 6.658 -4.426 9 HD2 PHE 2 HD1 PHE 2 7.388 3.196 -3.169 10 HE1 PHE 2 HE2 PHE 2 7.404 7.989 -4.322 11 HE2 PHE 2 HE1 PHE 2 9.513 4.529 -3.065 12 HZ PHE 2 HZ PHE 2 9.496 6.909 -3.643 13 H ARG 3 H ARG 3 1.845 3.333 -3.866 14 HA ARG 3 HA ARG 3 0.737 5.988 -4.324 15 HB2 ARG 3 1HB ARG 3 1.225 3.794 -6.147 16 HB3 ARG 3 2HB ARG 3 -0.509 4.016 -6.034 17 HG2 ARG 3 1HG ARG 3 -0.068 5.583 -7.681 18 HG3 ARG 3 2HG ARG 3 0.149 6.610 -6.278 19 HD2 ARG 3 1HD ARG 3 2.158 7.067 -7.341 20 HD3 ARG 3 2HD ARG 3 2.673 5.666 -6.423 21 HE ARG 3 HE ARG 3 1.561 4.759 -8.899 22 HH11 ARG 3 2HH2 ARG 3 4.405 6.492 -7.690 23 HH12 ARG 3 1HH2 ARG 3 5.422 5.987 -8.997 24 HH22 ARG 3 HH1 ARG 3 4.520 4.576 -10.711 25 H GLU 4 H GLU 4 0.507 3.242 -2.431 26 HA GLU 4 HA GLU 4 -2.400 3.433 -2.308 27 HB2 GLU 4 1HB GLU 4 -0.495 1.160 -2.081 28 HB3 GLU 4 2HB GLU 4 -1.772 1.156 -0.881 29 HG2 GLU 4 1HG GLU 4 -3.326 0.533 -2.416 30 HG3 GLU 4 2HG GLU 4 -2.875 1.836 -3.497 31 HE2 GLU 4 HE2 GLU 4 -0.393 -0.135 -5.088 32 H LYS 5 H LYS 5 0.588 4.137 -0.723 33 HA LYS 5 HA LYS 5 -0.354 3.934 1.952 34 HB2 LYS 5 1HB LYS 5 2.101 4.815 0.552 35 HB3 LYS 5 2HB LYS 5 1.783 5.621 2.075 36 HG2 LYS 5 1HG LYS 5 1.686 2.587 1.770 37 HG3 LYS 5 2HG LYS 5 3.149 3.445 2.211 38 HD2 LYS 5 1HD LYS 5 2.399 3.923 4.339 39 HD3 LYS 5 2HD LYS 5 0.749 4.191 3.815 40 HE2 LYS 5 1HE LYS 5 1.761 1.370 3.622 41 HE3 LYS 5 2HE LYS 5 1.517 1.998 5.240 42 HZ1 LYS 5 2HZ LYS 5 -0.449 1.117 3.462 43 HZ3 LYS 5 1HZ LYS 5 -0.705 2.712 3.665 44 H HIS 6 H HIS 6 -0.703 6.231 -0.664 45 HA HIS 6 HA HIS 6 -1.124 8.505 0.949 46 HB2 HIS 6 1HB HIS 6 -0.466 8.695 -1.375 47 HB3 HIS 6 2HB HIS 6 -1.911 7.855 -1.902 48 HD1 HIS 6 HD1 HIS 6 -1.543 10.822 0.510 49 HD2 HIS 6 HD2 HIS 6 -3.445 9.779 -3.081 50 HE1 HIS 6 HE1 HIS 6 -2.984 12.824 -0.144 51 H PHE 7 H PHE 7 -3.082 5.734 -0.020 52 HA PHE 7 HA PHE 7 -5.574 7.004 0.537 53 HB2 PHE 7 1HB PHE 7 -4.596 4.706 -0.762 54 HB3 PHE 7 2HB PHE 7 -5.289 4.025 0.696 55 HD1 PHE 7 HD2 PHE 7 -7.675 5.541 1.187 56 HD2 PHE 7 HD1 PHE 7 -6.023 4.330 -2.530 57 HE1 PHE 7 HE2 PHE 7 -9.957 5.628 0.144 58 HE2 PHE 7 HE1 PHE 7 -8.305 4.418 -3.572 59 HZ PHE 7 HZ PHE 7 -10.244 5.065 -2.223 60 H GLN 8 H GLN 8 -3.200 4.996 2.314 61 HA GLN 8 HA GLN 8 -4.960 4.500 4.464 62 HB2 GLN 8 1HB GLN 8 -2.860 3.163 3.737 63 HB3 GLN 8 2HB GLN 8 -1.923 4.386 4.573 64 HG2 GLN 8 1HG GLN 8 -2.391 2.444 6.052 65 HG3 GLN 8 2HG GLN 8 -3.105 3.912 6.688 66 HE21 GLN 8 1HE2 GLN 8 -5.183 3.956 7.151 67 HE22 GLN 8 2HE2 GLN 8 -6.367 2.772 6.707 68 H ARG 9 H ARG 9 -2.663 7.061 3.574 69 HA ARG 9 HA ARG 9 -2.560 8.122 6.196 70 HB2 ARG 9 1HB ARG 9 -0.698 8.463 4.600 71 HB3 ARG 9 2HB ARG 9 -1.765 9.290 3.482 72 HG2 ARG 9 1HG ARG 9 -1.928 11.216 4.833 73 HG3 ARG 9 2HG ARG 9 -1.540 10.348 6.305 74 HD2 ARG 9 1HD ARG 9 0.709 10.080 4.511 75 HD3 ARG 9 2HD ARG 9 0.255 11.772 4.547 76 HE ARG 9 HE ARG 9 0.213 11.172 7.206 77 HH11 ARG 9 2HH2 ARG 9 2.630 10.469 4.713 78 HH12 ARG 9 1HH2 ARG 9 3.960 10.487 5.822 79 HH22 ARG 9 HH1 ARG 9 3.547 10.916 8.143 80 H PHE 10 H PHE 10 -4.448 8.650 3.198 81 HA PHE 10 HA PHE 10 -5.615 11.087 4.050 82 HB2 PHE 10 1HB PHE 10 -5.330 10.012 1.675 83 HB3 PHE 10 2HB PHE 10 -6.671 8.965 2.094 84 HD1 PHE 10 HD2 PHE 10 -8.810 10.299 3.008 85 HD2 PHE 10 HD1 PHE 10 -5.810 11.925 0.485 86 HE1 PHE 10 HE2 PHE 10 -10.425 12.049 2.215 87 HE2 PHE 10 HE1 PHE 10 -7.425 13.675 -0.308 88 HZ PHE 10 HZ PHE 10 -9.714 13.716 0.567 89 H VAL 11 H VAL 11 -6.367 7.629 4.464 90 HA VAL 11 HA VAL 11 -9.054 8.093 5.298 91 HB VAL 11 HB VAL 11 -7.195 5.720 5.532 92 HG11 VAL 11 1HG1 VAL 11 -8.680 4.839 6.950 93 HG12 VAL 11 2HG1 VAL 11 -9.795 6.210 6.731 94 HG13 VAL 11 3HG1 VAL 11 -9.852 4.829 5.610 95 HG21 VAL 11 3HG2 VAL 11 -9.539 5.656 3.722 96 HG22 VAL 11 1HG2 VAL 11 -8.240 6.779 3.255 97 HG23 VAL 11 2HG2 VAL 11 -7.883 5.050 3.483 98 H LYS 12 H LYS 12 -5.906 7.386 6.946 99 HA LYS 12 HA LYS 12 -6.965 7.406 9.531 100 HB2 LYS 12 1HB LYS 12 -4.826 6.398 9.034 101 HB3 LYS 12 2HB LYS 12 -4.170 7.927 8.484 102 HG2 LYS 12 1HG LYS 12 -4.382 8.890 10.744 103 HG3 LYS 12 2HG LYS 12 -5.198 7.451 11.320 104 HD2 LYS 12 1HD LYS 12 -2.927 7.202 12.029 105 HD3 LYS 12 2HD LYS 12 -3.095 6.126 10.657 106 HE2 LYS 12 1HE LYS 12 -1.119 7.224 10.077 107 HE3 LYS 12 2HE LYS 12 -2.287 8.240 9.256 108 HZ1 LYS 12 2HZ LYS 12 -2.271 9.513 11.527 109 HZ3 LYS 12 1HZ LYS 12 -1.071 9.782 10.459 110 H TYR 13 H TYR 13 -6.034 9.983 7.276 111 HA TYR 13 HA TYR 13 -5.992 12.011 9.297 112 HB2 TYR 13 1HB TYR 13 -5.786 11.640 6.303 113 HB3 TYR 13 2HB TYR 13 -6.327 13.225 6.816 114 HD1 TYR 13 HD2 TYR 13 -4.704 13.533 9.336 115 HD2 TYR 13 HD1 TYR 13 -3.631 12.076 5.459 116 HE1 TYR 13 HE2 TYR 13 -2.290 14.222 9.738 117 HE2 TYR 13 HE1 TYR 13 -1.220 12.769 5.875 118 HH TYR 13 HH TYR 13 -0.349 14.722 8.594 119 H ALA 14 H ALA 14 -8.399 10.515 7.156 120 HA ALA 14 HA ALA 14 -10.274 12.626 7.291 121 HB1 ALA 14 3HB ALA 14 -11.740 10.361 6.796 122 HB2 ALA 14 1HB ALA 14 -10.847 11.274 5.556 123 HB3 ALA 14 2HB ALA 14 -10.111 9.836 6.305 124 H VAL 15 H VAL 15 -9.516 9.760 9.304 125 HA VAL 15 HA VAL 15 -11.812 10.326 10.995 126 HB VAL 15 HB VAL 15 -10.121 8.257 12.000 127 HG11 VAL 15 1HG1 VAL 15 -12.508 7.356 10.590 128 HG12 VAL 15 2HG1 VAL 15 -12.123 7.314 12.327 129 HG13 VAL 15 3HG1 VAL 15 -12.834 8.779 11.608 130 HG21 VAL 15 3HG2 VAL 15 -9.074 7.959 9.895 131 HG22 VAL 15 1HG2 VAL 15 -10.336 6.707 9.986 132 HG23 VAL 15 2HG2 VAL 15 -10.604 8.172 9.012 133 HA PRO 16 HA PRO 16 -9.497 12.152 14.169 134 HB2 PRO 16 1HB PRO 16 -10.190 10.888 16.490 135 HB3 PRO 16 2HB PRO 16 -11.211 12.077 15.705 136 HG2 PRO 16 1HG PRO 16 -11.514 9.137 15.786 137 HG3 PRO 16 2HG PRO 16 -12.712 10.355 15.390 138 HD2 PRO 16 1HD PRO 16 -11.305 8.666 13.546 139 HD3 PRO 16 2HD PRO 16 -12.415 9.961 13.144 140 H GLU 17 H GLU 17 -8.156 11.638 16.424 141 HA GLU 17 HA GLU 17 -6.517 9.347 15.883 142 HB2 GLU 17 1HB GLU 17 -5.420 12.187 15.772 143 HB3 GLU 17 2HB GLU 17 -4.400 10.779 15.988 144 HG2 GLU 17 1HG GLU 17 -5.177 9.834 13.840 145 HG3 GLU 17 2HG GLU 17 -6.317 11.149 13.638 146 HE2 GLU 17 HE2 GLU 17 -5.072 13.091 12.361 147 H SER 18 H SER 18 -6.377 8.362 17.848 148 HA SER 18 HA SER 18 -5.156 9.261 19.998 149 HB2 SER 18 1HB SER 18 -7.848 10.518 19.845 150 HB3 SER 18 2HB SER 18 -7.484 9.779 21.392 151 HG SER 18 HG SER 18 -5.715 11.130 21.677 152 H THR 19 H THR 19 -5.041 6.850 19.327 153 HA THR 19 HA THR 19 -6.548 5.343 21.249 154 HB THR 19 HB THR 19 -8.243 5.302 19.537 155 HG1 THR 19 HG1 THR 19 -8.031 3.027 18.970 156 HG21 THR 19 3HG2 THR 19 -5.863 5.024 17.670 157 HG22 THR 19 1HG2 THR 19 -7.433 4.331 17.199 158 HG23 THR 19 2HG2 THR 19 -7.289 6.077 17.508 159 H LEU 20 H LEU 20 -4.120 5.529 21.781 160 HA LEU 20 HA LEU 20 -2.355 3.994 20.177 161 HB2 LEU 20 1HB LEU 20 -0.755 4.401 21.869 162 HB3 LEU 20 2HB LEU 20 -1.686 5.868 21.638 163 HG LEU 20 HG LEU 20 -2.997 4.492 23.712 164 HD11 LEU 20 1HD1 LEU 20 -0.418 3.462 23.604 165 HD12 LEU 20 2HD1 LEU 20 -0.335 4.712 24.867 166 HD13 LEU 20 3HD1 LEU 20 -1.535 3.404 24.988 167 HD21 LEU 20 3HD2 LEU 20 -1.160 6.890 23.637 168 HD22 LEU 20 1HD2 LEU 20 -2.940 6.851 23.660 169 HD23 LEU 20 2HD2 LEU 20 -2.022 6.375 25.107 170 H ARG 21 H ARG 21 -3.690 2.052 19.857 171 HA ARG 21 HA ARG 21 -4.470 0.082 20.371 172 HB2 ARG 21 1HB ARG 21 -1.807 0.073 21.864 173 HB3 ARG 21 2HB ARG 21 -2.768 -1.380 21.672 174 HG2 ARG 21 1HG ARG 21 -2.760 -0.634 19.089 175 HG3 ARG 21 2HG ARG 21 -1.311 0.225 19.573 176 HD2 ARG 21 1HD ARG 21 -0.477 -1.987 20.599 177 HD3 ARG 21 2HD ARG 21 -1.833 -2.772 19.814 178 HE ARG 21 HE ARG 21 -0.659 -1.346 17.751 179 HH11 ARG 21 2HH2 ARG 21 0.570 -3.701 20.095 180 HH12 ARG 21 1HH2 ARG 21 1.803 -4.298 19.037 181 HH22 ARG 21 HH1 ARG 21 2.020 -3.361 16.841 Start of MODEL 6 1 H1 GLY 1 H GLY 1 3.380 -0.431 -2.244 2 HA2 GLY 1 1HA GLY 1 2.314 1.652 -1.861 3 HA3 GLY 1 2HA GLY 1 3.992 1.848 -1.395 4 H PHE 2 H PHE 2 3.874 4.151 -1.820 5 HA PHE 2 HA PHE 2 4.392 5.900 -3.075 6 HB2 PHE 2 1HB PHE 2 5.328 3.705 -4.550 7 HB3 PHE 2 2HB PHE 2 4.231 4.446 -5.698 8 HD1 PHE 2 HD1 PHE 2 4.536 7.092 -5.916 9 HD2 PHE 2 HD2 PHE 2 7.524 4.400 -4.562 10 HE1 PHE 2 HE1 PHE 2 6.313 8.750 -6.542 11 HE2 PHE 2 HE2 PHE 2 9.302 6.059 -5.188 12 HZ PHE 2 HZ PHE 2 8.675 8.214 -6.171 13 H ARG 3 H ARG 3 1.584 4.574 -2.764 14 HA ARG 3 HA ARG 3 0.182 6.611 -3.933 15 HB2 ARG 3 1HB ARG 3 0.870 5.139 -6.021 16 HB3 ARG 3 2HB ARG 3 -0.370 4.037 -5.459 17 HG2 ARG 3 1HG ARG 3 -2.116 5.601 -5.807 18 HG3 ARG 3 2HG ARG 3 -1.033 6.977 -5.749 19 HD2 ARG 3 1HD ARG 3 -0.585 4.963 -7.946 20 HD3 ARG 3 2HD ARG 3 -1.989 6.003 -8.083 21 HE ARG 3 HE ARG 3 -0.044 7.826 -7.496 22 HH11 ARG 3 2HH2 ARG 3 -0.117 5.182 -9.854 23 HH12 ARG 3 1HH2 ARG 3 0.952 5.975 -10.961 24 HH22 ARG 3 HH1 ARG 3 1.813 8.145 -10.415 25 H GLU 4 H GLU 4 0.304 3.187 -2.890 26 HA GLU 4 HA GLU 4 -2.437 3.146 -2.154 27 HB2 GLU 4 1HB GLU 4 -0.673 1.194 -2.767 28 HB3 GLU 4 2HB GLU 4 -0.483 1.162 -1.025 29 HG2 GLU 4 1HG GLU 4 -2.998 0.952 -0.800 30 HG3 GLU 4 2HG GLU 4 -3.117 0.870 -2.547 31 HE2 GLU 4 HE2 GLU 4 -3.826 -1.707 -1.286 32 H LYS 5 H LYS 5 0.522 4.303 -0.750 33 HA LYS 5 HA LYS 5 -0.354 3.995 1.972 34 HB2 LYS 5 1HB LYS 5 2.040 5.273 0.643 35 HB3 LYS 5 2HB LYS 5 1.731 5.454 2.358 36 HG2 LYS 5 1HG LYS 5 1.376 2.703 1.940 37 HG3 LYS 5 2HG LYS 5 2.706 3.097 0.869 38 HD2 LYS 5 1HD LYS 5 2.692 4.085 3.742 39 HD3 LYS 5 2HD LYS 5 3.239 2.465 3.360 40 HE2 LYS 5 1HE LYS 5 5.099 3.230 2.123 41 HE3 LYS 5 2HE LYS 5 4.363 4.780 1.770 42 HZ1 LYS 5 2HZ LYS 5 4.838 5.554 3.919 43 HZ3 LYS 5 1HZ LYS 5 6.174 4.689 3.575 44 H HIS 6 H HIS 6 -0.756 6.258 -0.666 45 HA HIS 6 HA HIS 6 -1.194 8.545 0.924 46 HB2 HIS 6 1HB HIS 6 -0.820 8.054 -1.737 47 HB3 HIS 6 2HB HIS 6 -2.543 8.371 -1.702 48 HD1 HIS 6 HD1 HIS 6 -1.942 10.583 -3.092 49 HD2 HIS 6 HD2 HIS 6 -0.544 10.479 0.862 50 HE1 HIS 6 HE1 HIS 6 -1.306 12.981 -2.495 51 H PHE 7 H PHE 7 -3.114 5.728 0.026 52 HA PHE 7 HA PHE 7 -5.620 6.978 0.597 53 HB2 PHE 7 1HB PHE 7 -4.657 4.713 -0.739 54 HB3 PHE 7 2HB PHE 7 -5.261 3.997 0.742 55 HD1 PHE 7 HD1 PHE 7 -6.440 6.613 -1.663 56 HD2 PHE 7 HD2 PHE 7 -7.378 3.131 0.574 57 HE1 PHE 7 HE1 PHE 7 -8.767 6.638 -2.601 58 HE2 PHE 7 HE2 PHE 7 -9.707 3.156 -0.364 59 HZ PHE 7 HZ PHE 7 -10.373 4.910 -1.940 60 H GLN 8 H GLN 8 -3.161 5.092 2.364 61 HA GLN 8 HA GLN 8 -4.896 4.538 4.532 62 HB2 GLN 8 1HB GLN 8 -2.068 4.024 3.799 63 HB3 GLN 8 2HB GLN 8 -2.323 4.235 5.519 64 HG2 GLN 8 1HG GLN 8 -4.287 2.558 5.287 65 HG3 GLN 8 2HG GLN 8 -3.672 2.211 3.683 66 HE21 GLN 8 1HE2 GLN 8 -2.058 0.831 3.429 67 HE22 GLN 8 2HE2 GLN 8 -1.109 0.115 4.689 68 H ARG 9 H ARG 9 -2.663 7.138 3.600 69 HA ARG 9 HA ARG 9 -2.580 8.218 6.222 70 HB2 ARG 9 1HB ARG 9 -1.625 9.128 3.483 71 HB3 ARG 9 2HB ARG 9 -1.593 10.248 4.831 72 HG2 ARG 9 1HG ARG 9 -0.486 7.723 5.719 73 HG3 ARG 9 2HG ARG 9 0.291 8.165 4.213 74 HD2 ARG 9 1HD ARG 9 0.757 10.463 5.169 75 HD3 ARG 9 2HD ARG 9 0.068 9.939 6.693 76 HE ARG 9 HE ARG 9 2.670 9.140 5.575 77 HH11 ARG 9 2HH2 ARG 9 0.156 8.389 7.957 78 HH12 ARG 9 1HH2 ARG 9 1.217 7.466 8.970 79 HH22 ARG 9 HH1 ARG 9 3.512 7.204 8.335 80 H PHE 10 H PHE 10 -4.456 8.662 3.213 81 HA PHE 10 HA PHE 10 -5.636 11.119 4.009 82 HB2 PHE 10 1HB PHE 10 -5.531 10.553 1.652 83 HB3 PHE 10 2HB PHE 10 -6.089 8.917 1.938 84 HD1 PHE 10 HD2 PHE 10 -7.334 12.406 2.457 85 HD2 PHE 10 HD1 PHE 10 -8.233 8.434 1.266 86 HE1 PHE 10 HE2 PHE 10 -9.676 13.106 1.890 87 HE2 PHE 10 HE1 PHE 10 -10.575 9.134 0.700 88 HZ PHE 10 HZ PHE 10 -11.269 11.462 1.019 89 H VAL 11 H VAL 11 -6.406 7.653 4.404 90 HA VAL 11 HA VAL 11 -9.090 8.139 5.238 91 HB VAL 11 HB VAL 11 -7.256 5.743 5.418 92 HG11 VAL 11 1HG1 VAL 11 -8.734 5.066 7.000 93 HG12 VAL 11 2HG1 VAL 11 -9.992 6.210 6.473 94 HG13 VAL 11 3HG1 VAL 11 -9.745 4.688 5.585 95 HG21 VAL 11 3HG2 VAL 11 -9.648 5.809 3.643 96 HG22 VAL 11 1HG2 VAL 11 -8.258 6.815 3.168 97 HG23 VAL 11 2HG2 VAL 11 -8.051 5.062 3.395 98 H LYS 12 H LYS 12 -5.958 7.348 6.883 99 HA LYS 12 HA LYS 12 -7.025 7.359 9.466 100 HB2 LYS 12 1HB LYS 12 -4.670 6.628 8.387 101 HB3 LYS 12 2HB LYS 12 -4.195 8.185 9.036 102 HG2 LYS 12 1HG LYS 12 -4.812 7.570 11.277 103 HG3 LYS 12 2HG LYS 12 -5.745 6.190 10.731 104 HD2 LYS 12 1HD LYS 12 -3.852 5.014 11.284 105 HD3 LYS 12 2HD LYS 12 -3.314 5.509 9.692 106 HE2 LYS 12 1HE LYS 12 -1.510 6.351 10.838 107 HE3 LYS 12 2HE LYS 12 -2.569 7.719 11.120 108 HZ1 LYS 12 2HZ LYS 12 -2.684 5.456 12.994 109 HZ3 LYS 12 1HZ LYS 12 -2.989 7.029 13.281 110 H TYR 13 H TYR 13 -6.032 9.941 7.245 111 HA TYR 13 HA TYR 13 -5.938 11.942 9.290 112 HB2 TYR 13 1HB TYR 13 -5.917 11.698 6.244 113 HB3 TYR 13 2HB TYR 13 -6.126 13.290 6.946 114 HD1 TYR 13 HD2 TYR 13 -4.044 10.855 8.718 115 HD2 TYR 13 HD1 TYR 13 -4.038 14.040 5.862 116 HE1 TYR 13 HE2 TYR 13 -1.524 11.080 8.965 117 HE2 TYR 13 HE1 TYR 13 -1.517 14.255 6.118 118 HH TYR 13 HH TYR 13 0.300 11.948 8.059 119 H ALA 14 H ALA 14 -8.384 10.537 7.127 120 HA ALA 14 HA ALA 14 -10.209 12.687 7.301 121 HB1 ALA 14 3HB ALA 14 -11.638 11.276 6.097 122 HB2 ALA 14 1HB ALA 14 -10.030 10.671 5.636 123 HB3 ALA 14 2HB ALA 14 -10.990 9.804 6.857 124 H VAL 15 H VAL 15 -9.516 9.773 9.267 125 HA VAL 15 HA VAL 15 -11.795 10.369 10.971 126 HB VAL 15 HB VAL 15 -10.154 8.244 11.940 127 HG11 VAL 15 1HG1 VAL 15 -12.854 8.836 11.560 128 HG12 VAL 15 2HG1 VAL 15 -12.564 7.422 10.520 129 HG13 VAL 15 3HG1 VAL 15 -12.178 7.344 12.255 130 HG21 VAL 15 3HG2 VAL 15 -10.407 6.730 9.903 131 HG22 VAL 15 1HG2 VAL 15 -10.642 8.216 8.953 132 HG23 VAL 15 2HG2 VAL 15 -9.116 7.953 9.830 133 HA PRO 16 HA PRO 16 -9.432 12.088 14.168 134 HB2 PRO 16 1HB PRO 16 -10.153 10.805 16.471 135 HB3 PRO 16 2HB PRO 16 -11.144 12.031 15.707 136 HG2 PRO 16 1HG PRO 16 -11.521 9.099 15.743 137 HG3 PRO 16 2HG PRO 16 -12.687 10.351 15.367 138 HD2 PRO 16 1HD PRO 16 -11.326 8.657 13.496 139 HD3 PRO 16 2HD PRO 16 -12.404 9.985 13.115 140 H GLU 17 H GLU 17 -7.971 11.684 16.263 141 HA GLU 17 HA GLU 17 -6.141 10.805 17.042 142 HB2 GLU 17 1HB GLU 17 -7.489 8.476 15.932 143 HB3 GLU 17 2HB GLU 17 -5.756 8.300 15.745 144 HG2 GLU 17 1HG GLU 17 -5.701 9.145 18.278 145 HG3 GLU 17 2HG GLU 17 -7.367 8.604 18.287 146 HE2 GLU 17 HE2 GLU 17 -6.386 6.858 19.799 147 H SER 18 H SER 18 -4.029 11.297 16.507 148 HA SER 18 HA SER 18 -2.584 10.535 14.449 149 HB2 SER 18 1HB SER 18 -3.878 11.284 12.661 150 HB3 SER 18 2HB SER 18 -4.497 12.667 13.540 151 HG SER 18 HG SER 18 -1.719 12.476 12.775 152 H THR 19 H THR 19 -1.553 10.990 16.685 153 HA THR 19 HA THR 19 -0.127 13.515 16.482 154 HB THR 19 HB THR 19 -1.958 14.203 17.903 155 HG1 THR 19 HG1 THR 19 -0.491 14.816 19.456 156 HG21 THR 19 3HG2 THR 19 -2.642 11.734 18.461 157 HG22 THR 19 1HG2 THR 19 -1.409 11.834 19.742 158 HG23 THR 19 2HG2 THR 19 -2.803 12.942 19.759 159 H LEU 20 H LEU 20 1.364 11.732 15.701 160 HA LEU 20 HA LEU 20 2.527 10.341 18.006 161 HB2 LEU 20 1HB LEU 20 3.531 8.839 16.375 162 HB3 LEU 20 2HB LEU 20 1.781 8.855 16.280 163 HG LEU 20 HG LEU 20 2.650 10.780 14.412 164 HD11 LEU 20 1HD1 LEU 20 4.447 10.027 13.281 165 HD12 LEU 20 2HD1 LEU 20 4.850 9.269 14.840 166 HD13 LEU 20 3HD1 LEU 20 4.052 8.314 13.567 167 HD21 LEU 20 3HD2 LEU 20 0.840 9.750 13.598 168 HD22 LEU 20 1HD2 LEU 20 1.989 8.574 12.916 169 HD23 LEU 20 2HD2 LEU 20 1.188 8.237 14.470 170 H ARG 21 H ARG 21 3.392 12.546 18.618 171 HA ARG 21 HA ARG 21 5.835 12.980 17.096 172 HB2 ARG 21 1HB ARG 21 5.664 15.405 17.632 173 HB3 ARG 21 2HB ARG 21 4.259 14.866 16.734 174 HG2 ARG 21 1HG ARG 21 3.114 14.505 19.036 175 HG3 ARG 21 2HG ARG 21 4.454 15.399 19.728 176 HD2 ARG 21 1HD ARG 21 3.089 17.213 19.323 177 HD3 ARG 21 2HD ARG 21 3.794 17.121 17.722 178 HE ARG 21 HE ARG 21 1.663 15.387 17.520 179 HH11 ARG 21 2HH2 ARG 21 1.929 18.738 18.640 180 HH12 ARG 21 1HH2 ARG 21 0.314 19.153 18.173 181 HH22 ARG 21 HH1 ARG 21 -1.077 17.489 17.154 Start of MODEL 7 1 H1 GLY 1 H GLY 1 1.976 -0.034 -3.706 2 HA2 GLY 1 1HA GLY 1 2.765 1.750 -1.482 3 HA3 GLY 1 2HA GLY 1 3.898 0.680 -2.283 4 H PHE 2 H PHE 2 3.994 3.632 -2.117 5 HA PHE 2 HA PHE 2 4.669 5.263 -3.454 6 HB2 PHE 2 1HB PHE 2 5.039 2.933 -4.978 7 HB3 PHE 2 2HB PHE 2 3.983 3.867 -6.020 8 HD1 PHE 2 HD2 PHE 2 7.175 4.117 -4.124 9 HD2 PHE 2 HD1 PHE 2 4.874 5.515 -7.405 10 HE1 PHE 2 HE2 PHE 2 9.150 5.429 -4.951 11 HE2 PHE 2 HE1 PHE 2 6.848 6.826 -8.231 12 HZ PHE 2 HZ PHE 2 8.963 6.767 -6.994 13 H ARG 3 H ARG 3 1.724 4.450 -2.821 14 HA ARG 3 HA ARG 3 0.533 6.681 -3.711 15 HB2 ARG 3 1HB ARG 3 0.842 4.926 -5.925 16 HB3 ARG 3 2HB ARG 3 -0.843 4.771 -5.471 17 HG2 ARG 3 1HG ARG 3 -1.214 7.163 -5.688 18 HG3 ARG 3 2HG ARG 3 0.503 7.485 -5.823 19 HD2 ARG 3 1HD ARG 3 0.544 6.985 -8.058 20 HD3 ARG 3 2HD ARG 3 -0.446 5.553 -7.852 21 HE ARG 3 HE ARG 3 -2.268 7.579 -7.462 22 HH11 ARG 3 2HH2 ARG 3 0.084 6.941 -10.034 23 HH12 ARG 3 1HH2 ARG 3 -0.859 7.721 -11.260 24 HH22 ARG 3 HH1 ARG 3 -2.970 8.695 -10.676 25 H GLU 4 H GLU 4 0.316 3.197 -3.017 26 HA GLU 4 HA GLU 4 -2.406 3.267 -2.277 27 HB2 GLU 4 1HB GLU 4 -0.747 1.263 -2.946 28 HB3 GLU 4 2HB GLU 4 -0.524 1.172 -1.210 29 HG2 GLU 4 1HG GLU 4 -3.253 1.365 -1.305 30 HG3 GLU 4 2HG GLU 4 -2.964 0.583 -2.847 31 HE2 GLU 4 HE2 GLU 4 -2.031 -1.726 -2.608 32 H LYS 5 H LYS 5 0.537 4.318 -0.797 33 HA LYS 5 HA LYS 5 -0.380 3.922 1.904 34 HB2 LYS 5 1HB LYS 5 2.087 4.975 0.578 35 HB3 LYS 5 2HB LYS 5 1.754 5.483 2.221 36 HG2 LYS 5 1HG LYS 5 1.415 2.557 1.669 37 HG3 LYS 5 2HG LYS 5 3.058 3.161 1.592 38 HD2 LYS 5 1HD LYS 5 2.463 4.336 3.891 39 HD3 LYS 5 2HD LYS 5 1.154 3.172 3.951 40 HE2 LYS 5 1HE LYS 5 2.654 1.303 3.968 41 HE3 LYS 5 2HE LYS 5 4.003 2.265 3.396 42 HZ1 LYS 5 2HZ LYS 5 4.521 2.668 5.528 43 HZ3 LYS 5 1HZ LYS 5 3.243 1.811 6.060 44 H HIS 6 H HIS 6 -0.673 6.291 -0.656 45 HA HIS 6 HA HIS 6 -1.090 8.525 1.013 46 HB2 HIS 6 1HB HIS 6 -1.583 7.882 -1.880 47 HB3 HIS 6 2HB HIS 6 -2.263 9.342 -1.191 48 HD1 HIS 6 HD1 HIS 6 -0.083 10.523 0.480 49 HD2 HIS 6 HD2 HIS 6 0.708 8.598 -3.161 50 HE1 HIS 6 HE1 HIS 6 2.170 11.410 -0.322 51 H PHE 7 H PHE 7 -3.058 5.796 -0.040 52 HA PHE 7 HA PHE 7 -5.549 7.076 0.502 53 HB2 PHE 7 1HB PHE 7 -4.801 4.981 -1.005 54 HB3 PHE 7 2HB PHE 7 -4.961 4.077 0.486 55 HD1 PHE 7 HD2 PHE 7 -6.787 6.028 -2.039 56 HD2 PHE 7 HD1 PHE 7 -7.118 3.566 1.400 57 HE1 PHE 7 HE2 PHE 7 -9.251 5.786 -2.451 58 HE2 PHE 7 HE1 PHE 7 -9.583 3.323 0.989 59 HZ PHE 7 HZ PHE 7 -10.620 4.436 -0.932 60 H GLN 8 H GLN 8 -3.229 5.000 2.276 61 HA GLN 8 HA GLN 8 -5.025 4.500 4.393 62 HB2 GLN 8 1HB GLN 8 -2.046 4.121 3.982 63 HB3 GLN 8 2HB GLN 8 -2.761 3.841 5.557 64 HG2 GLN 8 1HG GLN 8 -4.448 2.287 4.397 65 HG3 GLN 8 2HG GLN 8 -3.483 2.444 2.943 66 HE21 GLN 8 1HE2 GLN 8 -3.618 0.017 3.558 67 HE22 GLN 8 2HE2 GLN 8 -2.260 -0.623 4.421 68 H ARG 9 H ARG 9 -2.670 7.033 3.581 69 HA ARG 9 HA ARG 9 -2.576 8.046 6.219 70 HB2 ARG 9 1HB ARG 9 -1.424 8.718 3.560 71 HB3 ARG 9 2HB ARG 9 -1.741 10.125 4.554 72 HG2 ARG 9 1HG ARG 9 -0.336 9.314 6.340 73 HG3 ARG 9 2HG ARG 9 -0.271 7.700 5.662 74 HD2 ARG 9 1HD ARG 9 1.829 8.675 5.076 75 HD3 ARG 9 2HD ARG 9 0.887 8.758 3.601 76 HE ARG 9 HE ARG 9 0.814 11.102 3.784 77 HH11 ARG 9 2HH2 ARG 9 1.983 9.719 6.830 78 HH12 ARG 9 1HH2 ARG 9 2.446 11.252 7.492 79 HH22 ARG 9 HH1 ARG 9 2.109 13.240 6.197 80 H PHE 10 H PHE 10 -4.430 8.664 3.216 81 HA PHE 10 HA PHE 10 -5.573 11.097 4.118 82 HB2 PHE 10 1HB PHE 10 -5.294 10.225 1.715 83 HB3 PHE 10 2HB PHE 10 -6.498 8.999 2.062 84 HD1 PHE 10 HD1 PHE 10 -6.312 12.683 2.688 85 HD2 PHE 10 HD2 PHE 10 -8.477 9.453 0.989 86 HE1 PHE 10 HE1 PHE 10 -8.128 14.269 1.990 87 HE2 PHE 10 HE2 PHE 10 -10.294 11.039 0.291 88 HZ PHE 10 HZ PHE 10 -10.098 13.427 0.800 89 H VAL 11 H VAL 11 -6.362 7.641 4.449 90 HA VAL 11 HA VAL 11 -9.060 8.106 5.243 91 HB VAL 11 HB VAL 11 -7.209 5.726 5.458 92 HG11 VAL 11 1HG1 VAL 11 -9.679 4.639 5.587 93 HG12 VAL 11 2HG1 VAL 11 -8.710 5.050 7.022 94 HG13 VAL 11 3HG1 VAL 11 -9.975 6.166 6.452 95 HG21 VAL 11 3HG2 VAL 11 -9.557 5.693 3.651 96 HG22 VAL 11 1HG2 VAL 11 -8.254 6.818 3.199 97 HG23 VAL 11 2HG2 VAL 11 -7.904 5.084 3.401 98 H LYS 12 H LYS 12 -5.951 7.345 6.943 99 HA LYS 12 HA LYS 12 -7.064 7.350 9.507 100 HB2 LYS 12 1HB LYS 12 -4.831 7.292 10.287 101 HB3 LYS 12 2HB LYS 12 -4.848 6.389 8.786 102 HG2 LYS 12 1HG LYS 12 -4.009 8.405 7.562 103 HG3 LYS 12 2HG LYS 12 -3.997 9.312 9.060 104 HD2 LYS 12 1HD LYS 12 -2.537 7.061 9.769 105 HD3 LYS 12 2HD LYS 12 -2.091 7.247 8.084 106 HE2 LYS 12 1HE LYS 12 -0.995 9.259 8.444 107 HE3 LYS 12 2HE LYS 12 -2.106 9.770 9.698 108 HZ1 LYS 12 2HZ LYS 12 -0.211 9.250 10.905 109 HZ3 LYS 12 1HZ LYS 12 0.229 8.001 9.955 110 H TYR 13 H TYR 13 -6.040 9.936 7.302 111 HA TYR 13 HA TYR 13 -5.991 11.941 9.341 112 HB2 TYR 13 1HB TYR 13 -5.769 11.596 6.345 113 HB3 TYR 13 2HB TYR 13 -6.291 13.185 6.869 114 HD1 TYR 13 HD2 TYR 13 -4.682 13.440 9.407 115 HD2 TYR 13 HD1 TYR 13 -3.603 12.017 5.519 116 HE1 TYR 13 HE2 TYR 13 -2.262 14.090 9.833 117 HE2 TYR 13 HE1 TYR 13 -1.186 12.672 5.959 118 HH TYR 13 HH TYR 13 -0.204 14.718 7.919 119 H ALA 14 H ALA 14 -8.406 10.515 7.158 120 HA ALA 14 HA ALA 14 -10.248 12.654 7.317 121 HB1 ALA 14 3HB ALA 14 -10.088 10.749 5.597 122 HB2 ALA 14 1HB ALA 14 -10.889 9.731 6.817 123 HB3 ALA 14 2HB ALA 14 -11.716 11.171 6.177 124 H VAL 15 H VAL 15 -9.557 9.733 9.276 125 HA VAL 15 HA VAL 15 -11.856 10.308 10.959 126 HB VAL 15 HB VAL 15 -10.215 8.186 11.934 127 HG11 VAL 15 1HG1 VAL 15 -12.914 8.767 11.530 128 HG12 VAL 15 2HG1 VAL 15 -12.606 7.359 10.485 129 HG13 VAL 15 3HG1 VAL 15 -12.238 7.274 12.225 130 HG21 VAL 15 3HG2 VAL 15 -9.154 7.911 9.833 131 HG22 VAL 15 1HG2 VAL 15 -10.440 6.682 9.886 132 HG23 VAL 15 2HG2 VAL 15 -10.672 8.173 8.941 133 HA PRO 16 HA PRO 16 -9.535 12.023 14.190 134 HB2 PRO 16 1HB PRO 16 -10.273 10.724 16.478 135 HB3 PRO 16 2HB PRO 16 -11.263 11.949 15.709 136 HG2 PRO 16 1HG PRO 16 -11.625 9.015 15.727 137 HG3 PRO 16 2HG PRO 16 -12.796 10.264 15.346 138 HD2 PRO 16 1HD PRO 16 -11.406 8.586 13.480 139 HD3 PRO 16 2HD PRO 16 -12.487 9.911 13.095 140 H GLU 17 H GLU 17 -9.400 9.057 15.982 141 HA GLU 17 HA GLU 17 -6.834 8.401 15.002 142 HB2 GLU 17 1HB GLU 17 -5.507 8.896 16.972 143 HB3 GLU 17 2HB GLU 17 -6.288 10.378 16.456 144 HG2 GLU 17 1HG GLU 17 -8.186 9.319 18.189 145 HG3 GLU 17 2HG GLU 17 -6.692 8.793 18.940 146 HE2 GLU 17 HE2 GLU 17 -7.203 10.594 20.649 147 H SER 18 H SER 18 -6.707 6.201 15.169 148 HA SER 18 HA SER 18 -7.150 4.791 17.452 149 HB2 SER 18 1HB SER 18 -9.621 5.621 16.567 150 HB3 SER 18 2HB SER 18 -9.491 4.072 15.756 151 HG SER 18 HG SER 18 -8.692 3.998 18.445 152 H THR 19 H THR 19 -5.108 4.416 15.964 153 HA THR 19 HA THR 19 -4.022 3.250 14.363 154 HB THR 19 HB THR 19 -4.232 0.816 14.835 155 HG1 THR 19 HG1 THR 19 -6.611 0.854 14.827 156 HG21 THR 19 3HG2 THR 19 -4.063 2.845 16.938 157 HG22 THR 19 1HG2 THR 19 -4.884 1.389 17.550 158 HG23 THR 19 2HG2 THR 19 -3.252 1.264 16.852 159 H LEU 20 H LEU 20 -5.176 4.510 12.639 160 HA LEU 20 HA LEU 20 -7.041 2.785 11.181 161 HB2 LEU 20 1HB LEU 20 -6.493 5.699 10.663 162 HB3 LEU 20 2HB LEU 20 -7.836 4.727 10.095 163 HG LEU 20 HG LEU 20 -7.606 4.904 13.036 164 HD11 LEU 20 1HD1 LEU 20 -8.758 7.223 12.911 165 HD12 LEU 20 2HD1 LEU 20 -6.983 7.126 12.807 166 HD13 LEU 20 3HD1 LEU 20 -7.951 7.357 11.331 167 HD21 LEU 20 3HD2 LEU 20 -9.836 5.137 11.006 168 HD22 LEU 20 1HD2 LEU 20 -9.503 3.804 12.139 169 HD23 LEU 20 2HD2 LEU 20 -10.074 5.374 12.754 170 H ARG 21 H ARG 21 -5.002 1.446 10.740 171 HA ARG 21 HA ARG 21 -3.637 2.659 8.470 172 HB2 ARG 21 1HB ARG 21 -1.688 1.213 9.009 173 HB3 ARG 21 2HB ARG 21 -2.096 2.231 10.376 174 HG2 ARG 21 1HG ARG 21 -3.675 -0.019 10.838 175 HG3 ARG 21 2HG ARG 21 -2.241 -0.721 10.114 176 HD2 ARG 21 1HD ARG 21 -0.944 0.870 11.810 177 HD3 ARG 21 2HD ARG 21 -2.471 0.891 12.669 178 HE ARG 21 HE ARG 21 -2.111 -1.796 12.234 179 HH11 ARG 21 2HH2 ARG 21 0.028 0.696 13.562 180 HH12 ARG 21 1HH2 ARG 21 0.890 -0.410 14.579 181 HH22 ARG 21 HH1 ARG 21 0.283 -2.729 14.571 Start of MODEL 8 1 H1 GLY 1 H GLY 1 5.387 -0.966 -4.105 2 HA2 GLY 1 1HA GLY 1 3.474 0.251 -4.407 3 HA3 GLY 1 2HA GLY 1 2.990 -0.061 -2.752 4 H PHE 2 H PHE 2 2.486 2.431 -3.294 5 HA PHE 2 HA PHE 2 4.133 3.917 -1.625 6 HB2 PHE 2 1HB PHE 2 5.429 5.199 -3.186 7 HB3 PHE 2 2HB PHE 2 5.518 3.585 -3.862 8 HD1 PHE 2 HD2 PHE 2 4.073 6.924 -4.257 9 HD2 PHE 2 HD1 PHE 2 4.355 3.029 -5.916 10 HE1 PHE 2 HE2 PHE 2 3.132 7.777 -6.421 11 HE2 PHE 2 HE1 PHE 2 3.414 3.883 -8.080 12 HZ PHE 2 HZ PHE 2 2.814 6.247 -8.307 13 H ARG 3 H ARG 3 1.871 3.830 -4.407 14 HA ARG 3 HA ARG 3 0.811 6.380 -3.708 15 HB2 ARG 3 1HB ARG 3 0.853 4.812 -6.031 16 HB3 ARG 3 2HB ARG 3 -0.816 4.678 -5.513 17 HG2 ARG 3 1HG ARG 3 -0.603 7.326 -5.192 18 HG3 ARG 3 2HG ARG 3 0.728 7.150 -6.318 19 HD2 ARG 3 1HD ARG 3 -0.955 5.789 -7.796 20 HD3 ARG 3 2HD ARG 3 -2.203 6.467 -6.768 21 HE ARG 3 HE ARG 3 -0.574 7.919 -8.740 22 HH11 ARG 3 2HH2 ARG 3 -2.695 8.219 -5.917 23 HH12 ARG 3 1HH2 ARG 3 -3.110 9.867 -6.249 24 HH22 ARG 3 HH1 ARG 3 -2.175 10.949 -8.173 25 H GLU 4 H GLU 4 0.307 3.023 -2.876 26 HA GLU 4 HA GLU 4 -2.430 3.283 -2.214 27 HB2 GLU 4 1HB GLU 4 -0.553 1.178 -2.485 28 HB3 GLU 4 2HB GLU 4 -1.051 1.126 -0.805 29 HG2 GLU 4 1HG GLU 4 -3.374 0.879 -1.382 30 HG3 GLU 4 2HG GLU 4 -3.098 1.366 -3.043 31 HE2 GLU 4 HE2 GLU 4 -3.218 -2.020 -1.572 32 H LYS 5 H LYS 5 0.568 4.201 -0.721 33 HA LYS 5 HA LYS 5 -0.337 3.993 1.976 34 HB2 LYS 5 1HB LYS 5 2.086 4.949 0.546 35 HB3 LYS 5 2HB LYS 5 1.764 5.691 2.100 36 HG2 LYS 5 1HG LYS 5 1.321 2.803 2.245 37 HG3 LYS 5 2HG LYS 5 2.924 3.140 1.622 38 HD2 LYS 5 1HD LYS 5 2.859 4.950 3.667 39 HD3 LYS 5 2HD LYS 5 1.767 3.746 4.321 40 HE2 LYS 5 1HE LYS 5 3.447 2.002 4.178 41 HE3 LYS 5 2HE LYS 5 4.496 2.998 3.189 42 HZ1 LYS 5 2HZ LYS 5 3.840 4.239 5.700 43 HZ3 LYS 5 1HZ LYS 5 5.304 4.016 5.022 44 H HIS 6 H HIS 6 -0.760 6.231 -0.676 45 HA HIS 6 HA HIS 6 -1.202 8.530 0.897 46 HB2 HIS 6 1HB HIS 6 -0.695 8.201 -1.669 47 HB3 HIS 6 2HB HIS 6 -2.440 8.129 -1.808 48 HD1 HIS 6 HD1 HIS 6 -3.649 10.314 -0.400 49 HD2 HIS 6 HD2 HIS 6 0.229 10.746 -1.939 50 HE1 HIS 6 HE1 HIS 6 -3.227 12.823 -0.581 51 H PHE 7 H PHE 7 -3.113 5.697 0.026 52 HA PHE 7 HA PHE 7 -5.623 6.941 0.598 53 HB2 PHE 7 1HB PHE 7 -5.457 5.049 -0.970 54 HB3 PHE 7 2HB PHE 7 -4.546 4.097 0.187 55 HD1 PHE 7 HD1 PHE 7 -5.710 3.168 2.197 56 HD2 PHE 7 HD2 PHE 7 -7.832 5.042 -0.963 57 HE1 PHE 7 HE1 PHE 7 -7.836 2.097 2.990 58 HE2 PHE 7 HE2 PHE 7 -9.959 3.969 -0.171 59 HZ PHE 7 HZ PHE 7 -9.935 2.510 1.796 60 H GLN 8 H GLN 8 -3.148 5.080 2.368 61 HA GLN 8 HA GLN 8 -4.873 4.531 4.545 62 HB2 GLN 8 1HB GLN 8 -2.280 3.725 3.670 63 HB3 GLN 8 2HB GLN 8 -2.058 4.433 5.257 64 HG2 GLN 8 1HG GLN 8 -3.932 2.973 6.127 65 HG3 GLN 8 2HG GLN 8 -4.040 2.219 4.548 66 HE21 GLN 8 1HE2 GLN 8 -3.153 1.450 7.400 67 HE22 GLN 8 2HE2 GLN 8 -1.679 0.568 7.174 68 H ARG 9 H ARG 9 -2.654 7.135 3.589 69 HA ARG 9 HA ARG 9 -2.569 8.233 6.204 70 HB2 ARG 9 1HB ARG 9 -0.713 8.525 4.538 71 HB3 ARG 9 2HB ARG 9 -1.786 9.447 3.505 72 HG2 ARG 9 1HG ARG 9 -2.085 11.133 5.344 73 HG3 ARG 9 2HG ARG 9 -0.980 10.218 6.350 74 HD2 ARG 9 1HD ARG 9 -0.100 11.122 3.589 75 HD3 ARG 9 2HD ARG 9 -0.068 12.255 4.925 76 HE ARG 9 HE ARG 9 1.662 9.897 4.581 77 HH11 ARG 9 2HH2 ARG 9 0.466 12.348 6.843 78 HH12 ARG 9 1HH2 ARG 9 1.790 12.158 7.943 79 HH22 ARG 9 HH1 ARG 9 3.509 10.564 7.447 80 H PHE 10 H PHE 10 -4.457 8.646 3.198 81 HA PHE 10 HA PHE 10 -5.643 11.104 3.979 82 HB2 PHE 10 1HB PHE 10 -5.405 10.294 1.616 83 HB3 PHE 10 2HB PHE 10 -6.351 8.866 1.987 84 HD1 PHE 10 HD1 PHE 10 -6.735 12.575 2.314 85 HD2 PHE 10 HD2 PHE 10 -8.512 8.882 1.216 86 HE1 PHE 10 HE1 PHE 10 -8.826 13.784 1.634 87 HE2 PHE 10 HE2 PHE 10 -10.603 10.091 0.535 88 HZ PHE 10 HZ PHE 10 -10.736 12.528 0.752 89 H VAL 11 H VAL 11 -6.397 7.638 4.401 90 HA VAL 11 HA VAL 11 -9.082 8.119 5.237 91 HB VAL 11 HB VAL 11 -7.237 5.732 5.429 92 HG11 VAL 11 1HG1 VAL 11 -8.753 4.613 6.632 93 HG12 VAL 11 2HG1 VAL 11 -9.562 6.171 6.921 94 HG13 VAL 11 3HG1 VAL 11 -10.082 5.136 5.569 95 HG21 VAL 11 3HG2 VAL 11 -8.041 5.032 3.413 96 HG22 VAL 11 1HG2 VAL 11 -9.636 5.780 3.661 97 HG23 VAL 11 2HG2 VAL 11 -8.250 6.783 3.173 98 H LYS 12 H LYS 12 -5.943 7.351 6.881 99 HA LYS 12 HA LYS 12 -7.004 7.376 9.465 100 HB2 LYS 12 1HB LYS 12 -4.684 6.585 8.443 101 HB3 LYS 12 2HB LYS 12 -4.170 8.186 8.936 102 HG2 LYS 12 1HG LYS 12 -5.167 7.685 11.248 103 HG3 LYS 12 2HG LYS 12 -5.400 6.032 10.714 104 HD2 LYS 12 1HD LYS 12 -2.722 6.618 10.017 105 HD3 LYS 12 2HD LYS 12 -2.935 7.373 11.584 106 HE2 LYS 12 1HE LYS 12 -4.170 4.964 12.049 107 HE3 LYS 12 2HE LYS 12 -2.989 4.472 10.852 108 HZ1 LYS 12 2HZ LYS 12 -2.099 4.374 13.132 109 HZ3 LYS 12 1HZ LYS 12 -2.317 5.976 13.324 110 H TYR 13 H TYR 13 -6.022 9.946 7.225 111 HA TYR 13 HA TYR 13 -5.933 11.962 9.256 112 HB2 TYR 13 1HB TYR 13 -4.626 12.146 7.171 113 HB3 TYR 13 2HB TYR 13 -6.033 11.788 6.191 114 HD1 TYR 13 HD1 TYR 13 -7.842 13.513 5.929 115 HD2 TYR 13 HD2 TYR 13 -4.134 14.383 7.878 116 HE1 TYR 13 HE1 TYR 13 -8.272 16.003 5.652 117 HE2 TYR 13 HE2 TYR 13 -4.577 16.870 7.594 118 HH TYR 13 HH TYR 13 -6.151 18.375 7.140 119 H ALA 14 H ALA 14 -8.378 10.532 7.108 120 HA ALA 14 HA ALA 14 -10.208 12.679 7.268 121 HB1 ALA 14 3HB ALA 14 -10.869 11.369 5.542 122 HB2 ALA 14 1HB ALA 14 -10.077 9.925 6.217 123 HB3 ALA 14 2HB ALA 14 -11.697 10.398 6.784 124 H VAL 15 H VAL 15 -9.504 9.780 9.254 125 HA VAL 15 HA VAL 15 -11.781 10.381 10.958 126 HB VAL 15 HB VAL 15 -10.133 8.267 11.939 127 HG11 VAL 15 1HG1 VAL 15 -12.154 7.364 12.265 128 HG12 VAL 15 2HG1 VAL 15 -12.836 8.850 11.561 129 HG13 VAL 15 3HG1 VAL 15 -12.543 7.429 10.530 130 HG21 VAL 15 3HG2 VAL 15 -10.386 6.739 9.914 131 HG22 VAL 15 1HG2 VAL 15 -10.626 8.218 8.953 132 HG23 VAL 15 2HG2 VAL 15 -9.098 7.965 9.829 133 HA PRO 16 HA PRO 16 -9.417 12.130 14.139 134 HB2 PRO 16 1HB PRO 16 -10.129 10.861 16.452 135 HB3 PRO 16 2HB PRO 16 -11.127 12.078 15.681 136 HG2 PRO 16 1HG PRO 16 -11.494 9.146 15.738 137 HG3 PRO 16 2HG PRO 16 -12.667 10.391 15.356 138 HD2 PRO 16 1HD PRO 16 -11.303 8.689 13.494 139 HD3 PRO 16 2HD PRO 16 -12.386 10.011 13.107 140 H GLU 17 H GLU 17 -7.350 12.276 14.810 141 HA GLU 17 HA GLU 17 -6.138 9.971 15.892 142 HB2 GLU 17 1HB GLU 17 -4.584 9.401 14.186 143 HB3 GLU 17 2HB GLU 17 -6.121 9.535 13.356 144 HG2 GLU 17 1HG GLU 17 -4.843 10.840 11.931 145 HG3 GLU 17 2HG GLU 17 -5.347 12.091 13.050 146 HE2 GLU 17 HE2 GLU 17 -3.187 13.083 12.392 147 H SER 18 H SER 18 -4.722 10.739 17.404 148 HA SER 18 HA SER 18 -2.779 12.580 16.918 149 HB2 SER 18 1HB SER 18 -5.168 13.957 16.943 150 HB3 SER 18 2HB SER 18 -4.699 14.084 18.627 151 HG SER 18 HG SER 18 -2.457 14.630 17.408 152 H THR 19 H THR 19 -2.342 10.396 18.168 153 HA THR 19 HA THR 19 -2.476 11.008 21.048 154 HB THR 19 HB THR 19 -4.040 9.199 20.610 155 HG1 THR 19 HG1 THR 19 -2.658 7.426 21.611 156 HG21 THR 19 3HG2 THR 19 -3.510 8.297 18.464 157 HG22 THR 19 1HG2 THR 19 -1.782 8.145 18.861 158 HG23 THR 19 2HG2 THR 19 -2.962 7.026 19.583 159 H LEU 20 H LEU 20 -0.416 12.175 20.421 160 HA LEU 20 HA LEU 20 1.756 10.245 20.720 161 HB2 LEU 20 1HB LEU 20 3.103 11.297 19.068 162 HB3 LEU 20 2HB LEU 20 1.587 10.808 18.337 163 HG LEU 20 HG LEU 20 1.195 13.476 19.170 164 HD11 LEU 20 1HD1 LEU 20 3.994 12.960 18.352 165 HD12 LEU 20 2HD1 LEU 20 3.186 14.333 17.559 166 HD13 LEU 20 3HD1 LEU 20 3.298 14.271 19.334 167 HD21 LEU 20 3HD2 LEU 20 1.228 11.897 16.698 168 HD22 LEU 20 1HD2 LEU 20 0.092 13.150 17.253 169 HD23 LEU 20 2HD2 LEU 20 1.614 13.618 16.459 170 H ARG 21 H ARG 21 1.596 10.854 22.984 171 HA ARG 21 HA ARG 21 2.325 13.618 23.462 172 HB2 ARG 21 1HB ARG 21 1.674 13.154 25.828 173 HB3 ARG 21 2HB ARG 21 0.369 12.774 24.722 174 HG2 ARG 21 1HG ARG 21 1.941 10.397 24.924 175 HG3 ARG 21 2HG ARG 21 1.780 11.006 26.559 176 HD2 ARG 21 1HD ARG 21 -0.803 11.330 25.495 177 HD3 ARG 21 2HD ARG 21 -0.268 9.813 24.799 178 HE ARG 21 HE ARG 21 0.308 10.004 27.659 179 HH11 ARG 21 2HH2 ARG 21 -2.172 9.145 25.280 180 HH12 ARG 21 1HH2 ARG 21 -3.029 8.102 26.366 181 HH22 ARG 21 HH1 ARG 21 -2.217 7.813 28.601 Start of MODEL 9 1 H1 GLY 1 H GLY 1 5.658 1.093 -3.856 2 HA2 GLY 1 1HA GLY 1 3.613 1.910 -3.411 3 HA3 GLY 1 2HA GLY 1 4.201 2.342 -1.817 4 H PHE 2 H PHE 2 2.323 3.938 -3.265 5 HA PHE 2 HA PHE 2 3.504 6.442 -3.019 6 HB2 PHE 2 1HB PHE 2 4.569 5.533 -5.205 7 HB3 PHE 2 2HB PHE 2 2.957 5.487 -5.892 8 HD1 PHE 2 HD1 PHE 2 4.754 8.046 -3.843 9 HD2 PHE 2 HD2 PHE 2 2.742 7.149 -7.469 10 HE1 PHE 2 HE1 PHE 2 4.993 10.437 -4.567 11 HE2 PHE 2 HE2 PHE 2 2.981 9.540 -8.194 12 HZ PHE 2 HZ PHE 2 4.103 11.156 -6.734 13 H ARG 3 H ARG 3 1.018 4.369 -4.566 14 HA ARG 3 HA ARG 3 -0.876 6.507 -3.998 15 HB2 ARG 3 1HB ARG 3 -0.427 4.916 -6.413 16 HB3 ARG 3 2HB ARG 3 -2.064 4.674 -5.838 17 HG2 ARG 3 1HG ARG 3 -2.654 6.929 -6.115 18 HG3 ARG 3 2HG ARG 3 -1.009 7.498 -5.915 19 HD2 ARG 3 1HD ARG 3 -0.387 6.869 -8.140 20 HD3 ARG 3 2HD ARG 3 -1.761 5.796 -8.319 21 HE ARG 3 HE ARG 3 -2.453 8.630 -7.878 22 HH11 ARG 3 2HH2 ARG 3 -1.871 6.080 -10.268 23 HH12 ARG 3 1HH2 ARG 3 -2.730 6.895 -11.530 24 HH22 ARG 3 HH1 ARG 3 -3.730 9.027 -11.083 25 H GLU 4 H GLU 4 0.292 3.847 -2.627 26 HA GLU 4 HA GLU 4 -2.333 2.715 -2.047 27 HB2 GLU 4 1HB GLU 4 0.425 1.514 -2.217 28 HB3 GLU 4 2HB GLU 4 -0.720 0.796 -1.103 29 HG2 GLU 4 1HG GLU 4 -1.778 1.385 -3.842 30 HG3 GLU 4 2HG GLU 4 -0.559 0.129 -3.756 31 HE2 GLU 4 HE2 GLU 4 -3.052 -2.064 -2.892 32 H LYS 5 H LYS 5 0.315 4.583 -0.846 33 HA LYS 5 HA LYS 5 -0.412 3.975 1.923 34 HB2 LYS 5 1HB LYS 5 2.045 5.099 0.603 35 HB3 LYS 5 2HB LYS 5 1.719 5.465 2.285 36 HG2 LYS 5 1HG LYS 5 1.306 2.610 1.707 37 HG3 LYS 5 2HG LYS 5 2.926 3.122 1.278 38 HD2 LYS 5 1HD LYS 5 3.440 2.888 3.482 39 HD3 LYS 5 2HD LYS 5 2.547 4.373 3.743 40 HE2 LYS 5 1HE LYS 5 0.503 2.482 3.643 41 HE3 LYS 5 2HE LYS 5 1.795 1.579 4.410 42 HZ1 LYS 5 2HZ LYS 5 1.947 3.214 6.125 43 HZ3 LYS 5 1HZ LYS 5 0.354 2.921 5.958 44 H HIS 6 H HIS 6 -0.698 6.322 -0.661 45 HA HIS 6 HA HIS 6 -1.105 8.574 0.985 46 HB2 HIS 6 1HB HIS 6 -1.602 7.899 -1.899 47 HB3 HIS 6 2HB HIS 6 -2.288 9.365 -1.228 48 HD1 HIS 6 HD1 HIS 6 -0.840 11.227 -2.058 49 HD2 HIS 6 HD2 HIS 6 1.412 7.958 -0.700 50 HE1 HIS 6 HE1 HIS 6 1.608 11.936 -2.199 51 H PHE 7 H PHE 7 -3.102 5.857 -0.077 52 HA PHE 7 HA PHE 7 -5.575 7.158 0.498 53 HB2 PHE 7 1HB PHE 7 -5.183 5.241 -1.135 54 HB3 PHE 7 2HB PHE 7 -4.730 4.211 0.209 55 HD1 PHE 7 HD1 PHE 7 -7.569 6.213 -1.117 56 HD2 PHE 7 HD2 PHE 7 -6.354 2.971 1.337 57 HE1 PHE 7 HE1 PHE 7 -9.969 5.530 -0.831 58 HE2 PHE 7 HE2 PHE 7 -8.753 2.288 1.622 59 HZ PHE 7 HZ PHE 7 -10.532 3.576 0.536 60 H GLN 8 H GLN 8 -3.229 5.110 2.249 61 HA GLN 8 HA GLN 8 -5.022 4.557 4.364 62 HB2 GLN 8 1HB GLN 8 -2.578 3.545 3.505 63 HB3 GLN 8 2HB GLN 8 -2.128 4.395 4.969 64 HG2 GLN 8 1HG GLN 8 -4.558 3.009 5.568 65 HG3 GLN 8 2HG GLN 8 -3.553 1.873 4.690 66 HE21 GLN 8 1HE2 GLN 8 -3.407 0.671 6.630 67 HE22 GLN 8 2HE2 GLN 8 -2.294 1.099 7.886 68 H ARG 9 H ARG 9 -2.698 7.121 3.564 69 HA ARG 9 HA ARG 9 -2.624 8.114 6.217 70 HB2 ARG 9 1HB ARG 9 -1.102 8.470 3.879 71 HB3 ARG 9 2HB ARG 9 -1.896 10.021 4.074 72 HG2 ARG 9 1HG ARG 9 0.139 10.198 5.321 73 HG3 ARG 9 2HG ARG 9 -1.118 9.991 6.524 74 HD2 ARG 9 1HD ARG 9 0.494 8.436 7.250 75 HD3 ARG 9 2HD ARG 9 -0.580 7.417 6.313 76 HE ARG 9 HE ARG 9 1.097 7.154 4.685 77 HH11 ARG 9 2HH2 ARG 9 1.997 9.781 6.884 78 HH12 ARG 9 1HH2 ARG 9 3.606 9.920 6.259 79 HH22 ARG 9 HH1 ARG 9 4.304 8.474 4.480 80 H PHE 10 H PHE 10 -4.467 8.703 3.211 81 HA PHE 10 HA PHE 10 -5.603 11.153 4.080 82 HB2 PHE 10 1HB PHE 10 -5.292 10.106 1.691 83 HB3 PHE 10 2HB PHE 10 -6.665 9.086 2.071 84 HD1 PHE 10 HD2 PHE 10 -5.785 12.720 2.206 85 HD2 PHE 10 HD1 PHE 10 -8.709 9.784 1.285 86 HE1 PHE 10 HE2 PHE 10 -7.344 14.520 1.412 87 HE2 PHE 10 HE1 PHE 10 -10.267 11.585 0.492 88 HZ PHE 10 HZ PHE 10 -9.565 13.931 0.565 89 H VAL 11 H VAL 11 -6.441 7.694 4.375 90 HA VAL 11 HA VAL 11 -9.121 8.205 5.203 91 HB VAL 11 HB VAL 11 -7.337 5.769 5.375 92 HG11 VAL 11 1HG1 VAL 11 -10.027 4.967 5.364 93 HG12 VAL 11 2HG1 VAL 11 -8.879 4.877 6.722 94 HG13 VAL 11 3HG1 VAL 11 -9.940 6.296 6.546 95 HG21 VAL 11 3HG2 VAL 11 -7.998 5.198 3.289 96 HG22 VAL 11 1HG2 VAL 11 -9.642 5.842 3.516 97 HG23 VAL 11 2HG2 VAL 11 -8.301 6.944 3.119 98 H LYS 12 H LYS 12 -6.012 7.339 6.851 99 HA LYS 12 HA LYS 12 -7.097 7.300 9.426 100 HB2 LYS 12 1HB LYS 12 -4.992 6.235 8.919 101 HB3 LYS 12 2HB LYS 12 -4.276 7.755 8.420 102 HG2 LYS 12 1HG LYS 12 -5.219 8.342 10.986 103 HG3 LYS 12 2HG LYS 12 -4.693 6.679 11.146 104 HD2 LYS 12 1HD LYS 12 -2.450 7.204 10.443 105 HD3 LYS 12 2HD LYS 12 -2.926 8.770 9.816 106 HE2 LYS 12 1HE LYS 12 -2.667 9.762 11.849 107 HE3 LYS 12 2HE LYS 12 -3.645 8.546 12.646 108 HZ1 LYS 12 2HZ LYS 12 -1.052 7.562 11.869 109 HZ3 LYS 12 1HZ LYS 12 -1.797 7.451 13.311 110 H TYR 13 H TYR 13 -6.063 9.922 7.273 111 HA TYR 13 HA TYR 13 -5.964 11.874 9.366 112 HB2 TYR 13 1HB TYR 13 -4.664 11.961 7.204 113 HB3 TYR 13 2HB TYR 13 -6.158 11.917 6.290 114 HD1 TYR 13 HD2 TYR 13 -4.554 13.990 8.985 115 HD2 TYR 13 HD1 TYR 13 -6.958 13.924 5.446 116 HE1 TYR 13 HE2 TYR 13 -4.636 16.531 8.984 117 HE2 TYR 13 HE1 TYR 13 -7.031 16.466 5.458 118 HH TYR 13 HH TYR 13 -6.628 18.267 7.801 119 H ALA 14 H ALA 14 -8.407 10.541 7.158 120 HA ALA 14 HA ALA 14 -10.211 12.707 7.365 121 HB1 ALA 14 3HB ALA 14 -11.573 10.240 6.874 122 HB2 ALA 14 1HB ALA 14 -11.128 11.506 5.705 123 HB3 ALA 14 2HB ALA 14 -10.002 10.168 6.041 124 H VAL 15 H VAL 15 -9.562 9.742 9.268 125 HA VAL 15 HA VAL 15 -11.849 10.320 10.968 126 HB VAL 15 HB VAL 15 -10.236 8.157 11.900 127 HG11 VAL 15 1HG1 VAL 15 -12.642 7.392 10.443 128 HG12 VAL 15 2HG1 VAL 15 -12.272 7.270 12.180 129 HG13 VAL 15 3HG1 VAL 15 -12.927 8.785 11.514 130 HG21 VAL 15 3HG2 VAL 15 -9.184 7.904 9.791 131 HG22 VAL 15 1HG2 VAL 15 -10.490 6.693 9.826 132 HG23 VAL 15 2HG2 VAL 15 -10.702 8.205 8.909 133 HA PRO 16 HA PRO 16 -9.493 11.941 14.222 134 HB2 PRO 16 1HB PRO 16 -10.244 10.612 16.489 135 HB3 PRO 16 2HB PRO 16 -11.218 11.865 15.746 136 HG2 PRO 16 1HG PRO 16 -11.623 8.937 15.711 137 HG3 PRO 16 2HG PRO 16 -12.775 10.209 15.356 138 HD2 PRO 16 1HD PRO 16 -11.415 8.546 13.455 139 HD3 PRO 16 2HD PRO 16 -12.478 9.893 13.099 140 H GLU 17 H GLU 17 -9.422 8.846 15.831 141 HA GLU 17 HA GLU 17 -6.854 8.223 14.876 142 HB2 GLU 17 1HB GLU 17 -5.466 8.759 16.706 143 HB3 GLU 17 2HB GLU 17 -6.462 10.190 16.529 144 HG2 GLU 17 1HG GLU 17 -8.043 9.202 18.281 145 HG3 GLU 17 2HG GLU 17 -6.866 7.929 18.540 146 HE2 GLU 17 HE2 GLU 17 -6.614 8.756 20.637 147 H SER 18 H SER 18 -6.729 6.017 14.977 148 HA SER 18 HA SER 18 -7.220 4.530 17.199 149 HB2 SER 18 1HB SER 18 -9.672 5.412 16.299 150 HB3 SER 18 2HB SER 18 -9.542 3.884 15.451 151 HG SER 18 HG SER 18 -8.877 3.916 18.225 152 H THR 19 H THR 19 -5.161 4.189 15.728 153 HA THR 19 HA THR 19 -5.665 1.770 14.192 154 HB THR 19 HB THR 19 -5.788 3.751 12.595 155 HG1 THR 19 HG1 THR 19 -4.493 2.515 11.178 156 HG21 THR 19 3HG2 THR 19 -3.754 4.890 13.990 157 HG22 THR 19 1HG2 THR 19 -2.791 3.962 12.814 158 HG23 THR 19 2HG2 THR 19 -3.966 5.171 12.245 159 H LEU 20 H LEU 20 -4.765 1.149 16.407 160 HA LEU 20 HA LEU 20 -1.907 0.833 16.034 161 HB2 LEU 20 1HB LEU 20 -1.329 1.578 18.239 162 HB3 LEU 20 2HB LEU 20 -2.083 2.880 17.338 163 HG LEU 20 HG LEU 20 -4.194 1.654 18.730 164 HD11 LEU 20 1HD1 LEU 20 -3.512 0.901 20.709 165 HD12 LEU 20 2HD1 LEU 20 -1.858 0.918 20.051 166 HD13 LEU 20 3HD1 LEU 20 -2.464 2.316 20.971 167 HD21 LEU 20 3HD2 LEU 20 -3.841 4.066 18.175 168 HD22 LEU 20 1HD2 LEU 20 -4.392 3.764 19.841 169 HD23 LEU 20 2HD2 LEU 20 -2.685 4.156 19.525 170 H ARG 21 H ARG 21 -2.859 -1.301 15.429 171 HA ARG 21 HA ARG 21 -3.603 -2.758 17.837 172 HB2 ARG 21 1HB ARG 21 -4.437 -3.003 14.944 173 HB3 ARG 21 2HB ARG 21 -4.395 -4.469 15.903 174 HG2 ARG 21 1HG ARG 21 -5.678 -2.612 17.588 175 HG3 ARG 21 2HG ARG 21 -6.308 -2.229 15.997 176 HD2 ARG 21 1HD ARG 21 -6.184 -5.144 16.489 177 HD3 ARG 21 2HD ARG 21 -7.192 -4.312 17.655 178 HE ARG 21 HE ARG 21 -8.740 -3.840 15.958 179 HH11 ARG 21 2HH2 ARG 21 -5.677 -4.831 14.478 180 HH12 ARG 21 1HH2 ARG 21 -6.334 -4.906 12.876 181 HH22 ARG 21 HH1 ARG 21 -8.646 -4.378 12.528 Start of MODEL 10 1 H1 GLY 1 H GLY 1 5.546 0.578 -3.218 2 HA2 GLY 1 1HA GLY 1 3.593 1.667 -2.972 3 HA3 GLY 1 2HA GLY 1 4.126 1.978 -1.331 4 H PHE 2 H PHE 2 2.489 3.824 -2.697 5 HA PHE 2 HA PHE 2 3.804 6.188 -2.273 6 HB2 PHE 2 1HB PHE 2 4.589 4.900 -4.711 7 HB3 PHE 2 2HB PHE 2 3.464 6.147 -5.212 8 HD1 PHE 2 HD1 PHE 2 3.927 8.542 -4.481 9 HD2 PHE 2 HD2 PHE 2 6.804 5.440 -4.149 10 HE1 PHE 2 HE1 PHE 2 5.756 10.254 -4.323 11 HE2 PHE 2 HE2 PHE 2 8.633 7.152 -3.992 12 HZ PHE 2 HZ PHE 2 8.087 9.539 -4.081 13 H ARG 3 H ARG 3 1.381 4.345 -4.141 14 HA ARG 3 HA ARG 3 -0.355 6.671 -3.947 15 HB2 ARG 3 1HB ARG 3 0.071 4.608 -6.020 16 HB3 ARG 3 2HB ARG 3 -1.625 4.786 -5.614 17 HG2 ARG 3 1HG ARG 3 -1.756 6.918 -6.485 18 HG3 ARG 3 2HG ARG 3 -0.155 7.361 -5.929 19 HD2 ARG 3 1HD ARG 3 0.613 5.583 -7.799 20 HD3 ARG 3 2HD ARG 3 -0.958 5.958 -8.479 21 HE ARG 3 HE ARG 3 0.553 8.351 -7.737 22 HH11 ARG 3 2HH2 ARG 3 0.028 5.958 -10.298 23 HH12 ARG 3 1HH2 ARG 3 0.584 7.004 -11.560 24 HH22 ARG 3 HH1 ARG 3 1.320 9.218 -11.012 25 H GLU 4 H GLU 4 0.288 3.432 -2.838 26 HA GLU 4 HA GLU 4 -2.441 2.961 -2.077 27 HB2 GLU 4 1HB GLU 4 -0.193 1.333 -2.632 28 HB3 GLU 4 2HB GLU 4 -0.484 1.122 -0.917 29 HG2 GLU 4 1HG GLU 4 -3.001 0.815 -1.588 30 HG3 GLU 4 2HG GLU 4 -2.399 0.601 -3.219 31 HE2 GLU 4 HE2 GLU 4 -1.477 -1.496 -3.627 32 H LYS 5 H LYS 5 0.469 4.394 -0.784 33 HA LYS 5 HA LYS 5 -0.356 4.018 1.962 34 HB2 LYS 5 1HB LYS 5 2.062 5.049 0.546 35 HB3 LYS 5 2HB LYS 5 1.743 5.670 2.153 36 HG2 LYS 5 1HG LYS 5 1.347 3.089 2.734 37 HG3 LYS 5 2HG LYS 5 2.317 2.827 1.298 38 HD2 LYS 5 1HD LYS 5 3.595 4.885 2.877 39 HD3 LYS 5 2HD LYS 5 3.208 3.548 3.942 40 HE2 LYS 5 1HE LYS 5 4.406 1.965 2.514 41 HE3 LYS 5 2HE LYS 5 4.620 3.172 1.262 42 HZ1 LYS 5 2HZ LYS 5 5.654 4.147 3.716 43 HZ3 LYS 5 1HZ LYS 5 6.448 3.904 2.315 44 H HIS 6 H HIS 6 -0.779 6.271 -0.678 45 HA HIS 6 HA HIS 6 -1.214 8.562 0.909 46 HB2 HIS 6 1HB HIS 6 -0.622 8.446 -1.560 47 HB3 HIS 6 2HB HIS 6 -2.293 8.017 -1.865 48 HD1 HIS 6 HD1 HIS 6 -0.576 10.795 0.175 49 HD2 HIS 6 HD2 HIS 6 -3.692 10.235 -2.577 50 HE1 HIS 6 HE1 HIS 6 -1.602 13.098 -0.222 51 H PHE 7 H PHE 7 -3.129 5.737 0.027 52 HA PHE 7 HA PHE 7 -5.636 6.984 0.607 53 HB2 PHE 7 1HB PHE 7 -4.622 4.670 -0.677 54 HB3 PHE 7 2HB PHE 7 -5.360 4.016 0.771 55 HD1 PHE 7 HD2 PHE 7 -6.036 6.030 -2.257 56 HD2 PHE 7 HD1 PHE 7 -7.710 3.830 0.964 57 HE1 PHE 7 HE2 PHE 7 -8.290 6.133 -3.358 58 HE2 PHE 7 HE1 PHE 7 -9.964 3.933 -0.137 59 HZ PHE 7 HZ PHE 7 -10.226 5.083 -2.285 60 H GLN 8 H GLN 8 -3.161 5.111 2.363 61 HA GLN 8 HA GLN 8 -4.886 4.547 4.537 62 HB2 GLN 8 1HB GLN 8 -2.791 3.236 3.796 63 HB3 GLN 8 2HB GLN 8 -1.844 4.496 4.561 64 HG2 GLN 8 1HG GLN 8 -3.937 3.676 6.393 65 HG3 GLN 8 2HG GLN 8 -3.118 2.243 5.806 66 HE21 GLN 8 1HE2 GLN 8 -0.745 2.250 5.843 67 HE22 GLN 8 2HE2 GLN 8 0.080 3.017 7.159 68 H ARG 9 H ARG 9 -2.661 7.154 3.597 69 HA ARG 9 HA ARG 9 -2.575 8.233 6.221 70 HB2 ARG 9 1HB ARG 9 -1.401 8.830 3.558 71 HB3 ARG 9 2HB ARG 9 -1.772 10.272 4.482 72 HG2 ARG 9 1HG ARG 9 -0.535 9.208 6.460 73 HG3 ARG 9 2HG ARG 9 -0.022 7.935 5.370 74 HD2 ARG 9 1HD ARG 9 1.598 9.250 4.450 75 HD3 ARG 9 2HD ARG 9 0.477 10.569 4.182 76 HE ARG 9 HE ARG 9 2.246 10.216 6.501 77 HH11 ARG 9 2HH2 ARG 9 -0.624 11.875 5.251 78 HH12 ARG 9 1HH2 ARG 9 -0.530 13.169 6.399 79 HH22 ARG 9 HH1 ARG 9 1.240 13.175 8.016 80 H PHE 10 H PHE 10 -4.455 8.673 3.213 81 HA PHE 10 HA PHE 10 -5.636 11.130 4.011 82 HB2 PHE 10 1HB PHE 10 -5.321 10.125 1.646 83 HB3 PHE 10 2HB PHE 10 -6.562 8.952 2.045 84 HD1 PHE 10 HD2 PHE 10 -8.826 10.059 2.944 85 HD2 PHE 10 HD1 PHE 10 -5.968 12.005 0.483 86 HE1 PHE 10 HE2 PHE 10 -10.593 11.660 2.158 87 HE2 PHE 10 HE1 PHE 10 -7.735 13.605 -0.303 88 HZ PHE 10 HZ PHE 10 -10.026 13.413 0.544 89 H VAL 11 H VAL 11 -6.397 7.663 4.403 90 HA VAL 11 HA VAL 11 -9.086 8.144 5.233 91 HB VAL 11 HB VAL 11 -7.246 5.752 5.395 92 HG11 VAL 11 1HG1 VAL 11 -8.742 4.641 6.626 93 HG12 VAL 11 2HG1 VAL 11 -9.584 6.188 6.891 94 HG13 VAL 11 3HG1 VAL 11 -10.074 5.126 5.550 95 HG21 VAL 11 3HG2 VAL 11 -8.060 5.078 3.379 96 HG22 VAL 11 1HG2 VAL 11 -9.659 5.810 3.651 97 HG23 VAL 11 2HG2 VAL 11 -8.285 6.830 3.161 98 H LYS 12 H LYS 12 -5.957 7.343 6.881 99 HA LYS 12 HA LYS 12 -7.029 7.351 9.462 100 HB2 LYS 12 1HB LYS 12 -4.836 6.369 8.709 101 HB3 LYS 12 2HB LYS 12 -4.184 7.994 8.637 102 HG2 LYS 12 1HG LYS 12 -5.204 8.122 11.134 103 HG3 LYS 12 2HG LYS 12 -5.010 6.383 11.046 104 HD2 LYS 12 1HD LYS 12 -2.589 7.322 10.002 105 HD3 LYS 12 2HD LYS 12 -2.948 8.495 11.252 106 HE2 LYS 12 1HE LYS 12 -2.037 6.980 12.697 107 HE3 LYS 12 2HE LYS 12 -3.558 6.121 12.548 108 HZ1 LYS 12 2HZ LYS 12 -2.518 4.479 11.440 109 HZ3 LYS 12 1HZ LYS 12 -1.087 5.175 11.786 110 H TYR 13 H TYR 13 -6.021 9.936 7.249 111 HA TYR 13 HA TYR 13 -5.928 11.931 9.299 112 HB2 TYR 13 1HB TYR 13 -4.629 12.021 7.155 113 HB3 TYR 13 2HB TYR 13 -6.106 11.875 6.224 114 HD1 TYR 13 HD1 TYR 13 -4.905 14.111 9.002 115 HD2 TYR 13 HD2 TYR 13 -6.706 13.820 5.132 116 HE1 TYR 13 HE1 TYR 13 -5.094 16.644 8.892 117 HE2 TYR 13 HE2 TYR 13 -6.888 16.355 5.034 118 HH TYR 13 HH TYR 13 -6.977 18.208 6.509 119 H ALA 14 H ALA 14 -8.371 10.540 7.124 120 HA ALA 14 HA ALA 14 -10.190 12.695 7.295 121 HB1 ALA 14 3HB ALA 14 -10.753 9.753 6.763 122 HB2 ALA 14 1HB ALA 14 -11.732 11.150 6.256 123 HB3 ALA 14 2HB ALA 14 -10.124 10.882 5.539 124 H VAL 15 H VAL 15 -9.512 9.777 9.261 125 HA VAL 15 HA VAL 15 -11.794 10.378 10.957 126 HB VAL 15 HB VAL 15 -10.165 8.246 11.929 127 HG11 VAL 15 1HG1 VAL 15 -12.861 8.849 11.541 128 HG12 VAL 15 2HG1 VAL 15 -12.573 7.435 10.500 129 HG13 VAL 15 3HG1 VAL 15 -12.193 7.353 12.237 130 HG21 VAL 15 3HG2 VAL 15 -9.121 7.954 9.822 131 HG22 VAL 15 1HG2 VAL 15 -10.418 6.735 9.889 132 HG23 VAL 15 2HG2 VAL 15 -10.643 8.225 8.939 133 HA PRO 16 HA PRO 16 -9.434 12.083 14.165 134 HB2 PRO 16 1HB PRO 16 -10.166 10.800 16.464 135 HB3 PRO 16 2HB PRO 16 -11.152 12.030 15.698 136 HG2 PRO 16 1HG PRO 16 -11.538 9.100 15.728 137 HG3 PRO 16 2HG PRO 16 -12.700 10.356 15.352 138 HD2 PRO 16 1HD PRO 16 -11.339 8.661 13.481 139 HD3 PRO 16 2HD PRO 16 -12.411 9.993 13.100 140 H GLU 17 H GLU 17 -7.884 11.796 16.128 141 HA GLU 17 HA GLU 17 -6.479 9.314 15.919 142 HB2 GLU 17 1HB GLU 17 -4.304 10.340 15.324 143 HB3 GLU 17 2HB GLU 17 -5.480 10.553 14.042 144 HG2 GLU 17 1HG GLU 17 -5.883 12.818 15.644 145 HG3 GLU 17 2HG GLU 17 -4.148 12.587 15.723 146 HE2 GLU 17 HE2 GLU 17 -3.486 14.097 14.251 147 H SER 18 H SER 18 -6.072 8.773 18.015 148 HA SER 18 HA SER 18 -5.163 8.989 20.022 149 HB2 SER 18 1HB SER 18 -3.981 11.137 19.019 150 HB3 SER 18 2HB SER 18 -5.185 12.014 19.944 151 HG SER 18 HG SER 18 -3.543 9.962 21.143 152 H THR 19 H THR 19 -7.656 8.336 19.975 153 HA THR 19 HA THR 19 -8.969 10.102 21.909 154 HB THR 19 HB THR 19 -11.129 9.632 20.583 155 HG1 THR 19 HG1 THR 19 -10.731 8.228 18.922 156 HG21 THR 19 3HG2 THR 19 -10.047 11.844 20.295 157 HG22 THR 19 1HG2 THR 19 -8.874 11.139 19.157 158 HG23 THR 19 2HG2 THR 19 -10.594 11.241 18.713 159 H LEU 20 H LEU 20 -7.910 8.421 23.307 160 HA LEU 20 HA LEU 20 -7.911 6.477 24.396 161 HB2 LEU 20 1HB LEU 20 -10.890 6.941 24.198 162 HB3 LEU 20 2HB LEU 20 -10.098 5.883 25.349 163 HG LEU 20 HG LEU 20 -8.960 8.547 25.482 164 HD11 LEU 20 1HD1 LEU 20 -11.131 9.285 24.642 165 HD12 LEU 20 2HD1 LEU 20 -11.954 8.362 25.923 166 HD13 LEU 20 3HD1 LEU 20 -10.912 9.742 26.348 167 HD21 LEU 20 3HD2 LEU 20 -8.560 7.485 27.419 168 HD22 LEU 20 1HD2 LEU 20 -10.164 8.100 27.884 169 HD23 LEU 20 2HD2 LEU 20 -9.992 6.439 27.268 170 H ARG 21 H ARG 21 -6.946 5.338 22.530 171 HA ARG 21 HA ARG 21 -8.656 3.981 20.766 172 HB2 ARG 21 1HB ARG 21 -5.694 3.661 21.444 173 HB3 ARG 21 2HB ARG 21 -6.478 2.715 20.195 174 HG2 ARG 21 1HG ARG 21 -7.282 5.328 19.586 175 HG3 ARG 21 2HG ARG 21 -5.638 5.551 20.154 176 HD2 ARG 21 1HD ARG 21 -5.490 3.268 18.490 177 HD3 ARG 21 2HD ARG 21 -6.587 4.344 17.647 178 HE ARG 21 HE ARG 21 -4.124 5.616 18.664 179 HH11 ARG 21 2HH2 ARG 21 -5.733 4.090 15.902 180 HH12 ARG 21 1HH2 ARG 21 -4.658 4.783 14.733 181 HH22 ARG 21 HH1 ARG 21 -2.885 6.215 15.475